FMO DATABASE

FMODB ID: M9MQZ

Calculation Name: 1YB4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YB4

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZR83

Base Structure: X-ray

Registration Date: 2023-09-26

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	291
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3727452.744679
FMO2-HF: Nuclear repulsion	3617406.946383
FMO2-HF: Total energy	-110045.798296
FMO2-MP2: Total energy	-110360.845405

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.
-18.147	-9.516	6.461	-4.789	-10.303	-0.009

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 : 0.011 / q_NPA : 0.000

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	LEU	0	0.013	0.004	2.526	-2.543	-0.469	0.258	-0.812	-1.520	-0.001
4	A	4	GLY	0	0.042	0.006	5.701	0.627	0.627	0.000	0.000	0.000	0.000
5	A	5	PHE	0	-0.014	-0.019	9.032	-0.092	-0.092	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.020	0.005	12.196	0.100	0.100	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.020	0.027	15.241	0.063	0.063	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.002	0.002	14.929	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.038	0.007	18.629	0.017	0.017	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.012	-0.015	20.667	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	MET	0	0.010	0.016	19.177	0.023	0.023	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.094	0.029	16.303	0.000	0.000	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.019	0.015	15.694	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	14	PRO	0	-0.024	-0.006	16.461	0.010	0.010	0.000	0.000	0.000	0.000
15	A	15	MET	0	0.000	0.000	13.491	0.038	0.038	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.043	0.016	11.726	0.023	0.023	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.036	-0.013	12.082	0.058	0.058	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.007	-0.006	13.295	0.115	0.115	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.021	-0.013	6.904	0.130	0.130	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.002	0.001	8.741	0.315	0.315	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.810	0.891	10.905	0.000	0.000	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.030	-0.009	9.066	0.031	0.031	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.004	-0.001	8.792	0.430	0.430	0.000	0.000	0.000	0.000
24	A	24	HIS	1	0.807	0.904	2.696	-10.903	-9.408	1.491	-1.356	-1.630	0.014
25	A	25	GLN	0	0.056	0.025	6.512	-0.461	-0.461	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.007	-0.002	6.837	-0.569	-0.569	0.000	0.000	0.000	0.000
27	A	27	HIS	1	0.853	0.955	8.939	0.825	0.825	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.016	-0.004	11.654	-0.128	-0.128	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.036	0.021	14.350	0.045	0.045	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.045	-0.033	17.635	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.011	0.017	20.607	0.015	0.015	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.008	0.001	23.678	0.021	0.021	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.036	-0.015	23.616	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.019	0.010	18.183	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.005	0.002	20.419	0.020	0.020	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.827	-0.919	20.143	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	37	GLU	-1	-0.809	-0.877	18.687	0.034	0.034	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.014	-0.001	14.885	0.020	0.020	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.050	-0.008	15.876	0.004	0.004	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.069	-0.055	17.901	0.020	0.020	0.000	0.000	0.000	0.000
41	A	41	LEU	0	-0.047	-0.018	14.196	0.030	0.030	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.012	-0.004	13.533	0.070	0.070	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.044	-0.014	12.608	-0.059	-0.059	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.004	-0.009	13.092	0.016	0.016	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.007	-0.010	14.861	-0.096	-0.096	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.069	-0.029	14.860	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.843	-0.931	17.743	-0.228	-0.228	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.051	-0.022	19.476	0.019	0.019	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.038	0.018	16.795	-0.031	-0.031	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.842	0.913	15.560	0.268	0.268	0.000	0.000	0.000	0.000
51	A	51	GLN	0	0.033	0.013	15.113	-0.053	-0.053	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.055	-0.009	11.149	-0.065	-0.065	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.026	0.007	10.543	-0.209	-0.209	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.830	-0.874	10.207	-0.459	-0.459	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.040	-0.032	8.986	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.015	-0.008	5.870	-0.088	-0.088	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.770	-0.876	2.254	-2.548	0.040	2.456	-1.794	-3.248	-0.018
58	A	58	ILE	0	-0.023	-0.008	2.292	-1.945	-1.031	2.079	-0.502	-2.491	-0.004
59	A	59	ILE	0	-0.018	-0.004	4.704	0.271	0.289	-0.001	-0.009	-0.008	0.000
60	A	60	PHE	0	0.036	0.009	6.376	0.155	0.155	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.007	0.001	11.183	0.101	0.101	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.001	0.004	14.804	0.020	0.020	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.002	0.008	17.653	0.035	0.035	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.034	-0.022	20.990	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.845	-0.907	24.109	-0.217	-0.217	0.000	0.000	0.000	0.000
66	A	66	THR	0	0.057	0.008	23.378	-0.023	-0.023	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.023	0.009	23.461	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.001	-0.019	22.911	-0.019	-0.019	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.018	0.000	17.895	-0.024	-0.024	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.724	-0.832	19.364	-0.305	-0.305	0.000	0.000	0.000	0.000
71	A	71	ASP	-1	-0.916	-0.957	21.249	-0.288	-0.288	0.000	0.000	0.000	0.000
72	A	72	VAL	0	0.000	-0.002	16.184	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.030	-0.010	15.496	-0.051	-0.051	0.000	0.000	0.000	0.000
74	A	74	PHE	0	-0.084	-0.061	17.589	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.090	0.062	20.635	0.033	0.033	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-1.013	-1.004	21.810	-0.210	-0.210	0.000	0.000	0.000	0.000
77	A	77	HIS	0	0.009	-0.007	21.438	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.058	0.029	18.557	-0.021	-0.021	0.000	0.000	0.000	0.000
79	A	79	CYS	0	-0.069	-0.052	13.537	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.059	0.042	15.604	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.822	0.909	18.327	0.240	0.240	0.000	0.000	0.000	0.000
82	A	82	THR	0	0.015	0.012	14.313	0.041	0.041	0.000	0.000	0.000	0.000
83	A	83	SER	0	-0.041	-0.018	13.601	-0.031	-0.031	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.081	0.027	11.142	-0.067	-0.067	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.005	-0.003	9.879	-0.112	-0.112	0.000	0.000	0.000	0.000
86	A	86	GLY	0	-0.033	-0.016	7.699	0.062	0.062	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.782	0.921	5.267	0.596	0.596	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.000	0.001	3.976	-0.101	0.054	-0.001	-0.014	-0.141	0.000
89	A	89	ILE	0	-0.005	0.012	6.593	-0.155	-0.155	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.001	-0.015	8.246	0.072	0.072	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.781	-0.874	11.042	-0.441	-0.441	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.022	-0.009	13.162	0.019	0.019	0.000	0.000	0.000	0.000
93	A	93	SER	0	0.028	-0.013	16.374	0.081	0.081	0.000	0.000	0.000	0.000
94	A	94	SER	0	-0.071	-0.028	19.619	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.011	0.009	20.046	0.029	0.029	0.000	0.000	0.000	0.000
96	A	96	SER	0	0.049	0.020	23.988	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.028	0.017	23.540	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.003	0.007	23.920	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.846	-0.905	24.534	-0.225	-0.225	0.000	0.000	0.000	0.000
100	A	100	THR	0	0.006	-0.018	19.014	-0.024	-0.024	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.812	0.891	19.847	0.234	0.234	0.000	0.000	0.000	0.000
102	A	102	ARG	1	0.805	0.863	21.001	0.234	0.234	0.000	0.000	0.000	0.000
103	A	103	PHE	0	-0.080	-0.030	18.399	0.004	0.004	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.041	0.011	16.074	-0.025	-0.025	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.042	-0.013	16.335	-0.016	-0.016	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.838	0.905	18.125	0.310	0.310	0.000	0.000	0.000	0.000
107	A	107	VAL	0	-0.031	-0.009	12.378	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.006	0.001	13.634	-0.045	-0.045	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.926	-0.959	14.743	-0.268	-0.268	0.000	0.000	0.000	0.000
110	A	110	MET	0	-0.066	-0.031	15.435	0.036	0.036	0.000	0.000	0.000	0.000
111	A	111	GLY	0	-0.012	0.007	13.365	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	112	ALA	0	-0.056	-0.030	9.598	-0.054	-0.054	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.738	-0.849	7.528	-1.074	-1.074	0.000	0.000	0.000	0.000
114	A	114	TYR	0	0.042	0.007	9.542	-0.155	-0.155	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.053	-0.015	9.135	0.071	0.071	0.000	0.000	0.000	0.000
116	A	116	ASP	-1	-0.780	-0.875	12.602	-0.457	-0.457	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.015	-0.005	13.516	0.030	0.030	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.009	0.016	15.565	0.016	0.016	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.036	0.015	17.400	0.023	0.023	0.000	0.000	0.000	0.000
120	A	120	SER	0	-0.025	-0.019	19.892	0.017	0.017	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.073	0.027	21.603	0.002	0.002	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.008	0.004	23.147	0.015	0.015	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.806	-0.897	22.202	-0.092	-0.092	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.008	0.003	22.236	0.007	0.007	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.077	0.041	21.655	0.013	0.013	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.001	-0.006	18.099	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.803	0.877	17.638	0.063	0.063	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.860	-0.905	19.079	0.019	0.019	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.051	0.040	16.257	0.030	0.030	0.000	0.000	0.000	0.000
130	A	130	THR	0	-0.139	-0.110	16.667	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.024	0.007	16.498	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.024	-0.010	18.929	0.019	0.019	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.032	-0.017	14.015	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	134	MET	0	0.011	0.026	17.905	0.006	0.006	0.000	0.000	0.000	0.000
135	A	135	VAL	0	0.026	0.000	13.009	-0.022	-0.022	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.003	0.010	16.365	0.058	0.058	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.011	-0.026	13.971	-0.082	-0.082	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.888	-0.938	12.538	-0.455	-0.455	0.000	0.000	0.000	0.000
139	A	139	GLN	0	-0.041	-0.039	12.039	-0.067	-0.067	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.949	0.970	10.262	0.118	0.118	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.012	0.020	7.607	-0.096	-0.096	0.000	0.000	0.000	0.000
142	A	142	PHE	0	0.027	0.008	7.584	-0.260	-0.260	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.841	-0.927	9.263	-0.378	-0.378	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.776	0.857	2.920	1.779	2.617	0.161	-0.161	-0.839	0.000
145	A	145	VAL	0	0.003	0.000	4.540	-1.041	-0.934	-0.001	-0.011	-0.095	0.000
146	A	146	LYS	1	0.820	0.906	6.729	0.399	0.399	0.000	0.000	0.000	0.000
147	A	147	PRO	0	0.013	-0.005	6.289	0.118	0.118	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.045	-0.020	3.202	-0.070	0.372	0.019	-0.130	-0.331	0.000
149	A	149	PHE	0	0.045	0.000	7.410	0.042	0.042	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.798	-0.878	10.731	0.012	0.012	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.072	-0.018	7.477	0.117	0.117	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.052	-0.024	10.486	-0.033	-0.033	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.000	-0.012	13.503	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.883	0.968	16.003	0.032	0.032	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.044	-0.022	18.625	0.014	0.014	0.000	0.000	0.000	0.000
156	A	156	ILE	0	0.014	0.021	13.864	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.056	-0.040	17.102	0.040	0.040	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.034	0.006	14.521	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.026	-0.025	17.281	0.042	0.042	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.010	0.006	19.004	0.031	0.031	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.042	0.035	18.047	-0.041	-0.041	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.017	-0.016	14.300	0.018	0.018	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.026	0.009	18.216	0.041	0.041	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.832	-0.899	20.499	-0.223	-0.223	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.059	0.044	19.032	0.025	0.025	0.000	0.000	0.000	0.000
166	A	166	GLN	0	0.033	-0.013	19.242	0.062	0.062	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.055	-0.037	22.270	0.031	0.031	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.038	-0.024	22.616	0.026	0.026	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.854	0.929	22.670	0.239	0.239	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.011	-0.017	24.625	0.020	0.020	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.015	0.004	27.718	0.015	0.015	0.000	0.000	0.000	0.000
172	A	172	ASN	0	-0.012	-0.006	26.881	0.017	0.017	0.000	0.000	0.000	0.000
173	A	173	GLN	0	-0.045	-0.032	27.820	0.019	0.019	0.000	0.000	0.000	0.000
174	A	174	ILE	0	0.017	0.016	30.502	0.011	0.011	0.000	0.000	0.000	0.000
175	A	175	ILE	0	0.015	0.012	31.389	0.009	0.009	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.016	-0.008	30.335	0.009	0.009	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.004	0.000	33.604	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.021	-0.005	36.072	0.007	0.007	0.000	0.000	0.000	0.000
179	A	179	ASN	0	-0.007	0.003	35.383	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.013	-0.002	34.651	0.006	0.006	0.000	0.000	0.000	0.000
181	A	181	GLH	0	-0.073	-0.068	38.896	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.052	0.027	41.653	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.025	-0.021	40.458	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.015	-0.027	42.318	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.858	-0.893	44.754	-0.049	-0.049	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.027	-0.005	46.494	0.003	0.003	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.006	-0.007	44.700	0.003	0.003	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.006	0.009	48.060	0.002	0.002	0.000	0.000	0.000	0.000
189	A	189	PHE	0	-0.022	-0.004	50.441	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.002	-0.007	51.249	0.002	0.002	0.000	0.000	0.000	0.000
191	A	191	SER	0	0.001	-0.001	52.045	0.002	0.002	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.806	0.909	53.912	0.032	0.032	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.031	-0.012	56.175	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.022	-0.003	57.420	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.048	-0.019	54.806	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.793	-0.906	52.041	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.045	0.019	48.586	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	VAL	0	0.033	0.011	47.296	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.890	0.935	48.303	0.014	0.014	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.006	0.012	48.993	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ARG	1	0.779	0.865	40.351	0.027	0.027	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.034	-0.023	44.962	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.017	-0.006	46.904	0.001	0.001	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.010	-0.013	45.388	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.041	-0.014	39.637	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	GLY	0	-0.007	0.011	42.985	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.013	0.000	44.682	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.018	-0.023	42.735	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.007	0.019	42.769	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.052	-0.013	40.738	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.048	0.012	36.898	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.893	0.926	30.301	0.040	0.040	0.000	0.000	0.000	0.000
213	A	213	ILE	0	0.008	0.012	33.237	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.035	0.019	36.504	0.002	0.002	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.823	-0.894	35.365	-0.028	-0.028	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.003	0.005	33.181	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	HIS	0	0.005	-0.028	32.869	0.006	0.006	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.059	0.022	37.872	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.827	-0.883	39.424	-0.021	-0.021	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.873	0.940	32.207	0.055	0.055	0.000	0.000	0.000	0.000
221	A	221	MET	0	-0.053	-0.019	40.058	0.001	0.001	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.010	0.010	43.149	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.073	-0.064	42.824	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.741	0.845	44.019	0.038	0.038	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.007	0.026	39.263	0.000	0.000	0.000	0.000	0.000	0.000
226	A	226	PHE	0	0.013	0.000	38.588	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.833	-0.930	35.876	-0.042	-0.042	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.111	-0.063	32.438	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.023	0.030	30.218	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	PHE	0	-0.043	-0.039	26.597	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.856	0.925	30.460	0.088	0.088	0.000	0.000	0.000	0.000
232	A	232	ILE	0	0.037	0.033	32.567	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	233	ALA	0	0.032	0.011	33.758	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.037	-0.009	27.387	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	235	HIS	0	-0.011	-0.003	30.423	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.007	-0.014	32.263	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.875	0.950	25.665	0.208	0.208	0.000	0.000	0.000	0.000
238	A	238	ASP	-1	-0.761	-0.894	27.244	-0.196	-0.196	0.000	0.000	0.000	0.000
239	A	239	LEU	0	0.001	-0.003	30.043	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	ASN	0	-0.013	-0.002	32.828	0.006	0.006	0.000	0.000	0.000	0.000
241	A	241	LEU	0	-0.032	-0.001	26.446	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	ALA	0	0.005	0.019	30.405	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	243	LEU	0	0.000	-0.001	31.874	0.003	0.003	0.000	0.000	0.000	0.000
244	A	244	GLN	0	0.036	0.017	32.428	0.011	0.011	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.013	-0.025	29.618	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.014	-0.009	31.761	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	LYS	1	0.902	0.948	34.787	0.122	0.122	0.000	0.000	0.000	0.000
248	A	248	ALA	0	-0.046	-0.021	32.523	0.004	0.004	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.036	-0.012	30.227	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	ALA	0	-0.017	-0.001	34.810	0.005	0.005	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.019	0.002	33.599	0.006	0.006	0.000	0.000	0.000	0.000
252	A	252	ASN	0	0.011	-0.005	37.956	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.010	0.002	34.964	0.001	0.001	0.000	0.000	0.000	0.000
254	A	254	PRO	0	0.049	0.032	39.646	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	ASN	0	0.055	0.026	41.079	0.000	0.000	0.000	0.000	0.000	0.000
256	A	256	THR	0	0.075	0.034	35.620	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	ALA	0	0.018	0.008	38.819	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	THR	0	-0.008	-0.015	40.933	0.002	0.002	0.000	0.000	0.000	0.000
259	A	259	CYS	0	-0.039	-0.019	38.900	0.003	0.003	0.000	0.000	0.000	0.000
260	A	260	GLN	0	0.008	0.010	35.748	0.003	0.003	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.826	-0.899	39.813	-0.080	-0.080	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.009	0.017	42.747	0.004	0.004	0.000	0.000	0.000	0.000
263	A	263	PHE	0	0.026	0.000	35.820	0.003	0.003	0.000	0.000	0.000	0.000
264	A	264	ASN	0	-0.014	-0.017	40.689	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.027	-0.012	42.681	0.004	0.004	0.000	0.000	0.000	0.000
266	A	266	CYS	0	-0.054	-0.016	41.336	0.004	0.004	0.000	0.000	0.000	0.000
267	A	267	ALA	0	-0.054	-0.027	40.676	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.040	-0.016	42.335	0.002	0.002	0.000	0.000	0.000	0.000
269	A	269	ASN	0	-0.056	-0.033	45.266	0.005	0.005	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.015	0.015	43.472	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	GLY	0	0.030	0.006	41.455	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	SER	0	0.029	0.008	38.015	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	273	GLN	0	0.032	0.018	35.005	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	274	LEU	0	0.027	0.028	36.039	0.001	0.001	0.000	0.000	0.000	0.000
275	A	275	ASP	-1	-0.717	-0.832	33.514	-0.075	-0.075	0.000	0.000	0.000	0.000
276	A	276	HIS	0	-0.015	-0.017	31.535	0.007	0.007	0.000	0.000	0.000	0.000
277	A	277	SER	0	-0.030	-0.041	35.905	0.002	0.002	0.000	0.000	0.000	0.000
278	A	278	ALA	0	0.003	-0.005	38.222	0.003	0.003	0.000	0.000	0.000	0.000
279	A	279	MET	0	-0.023	-0.009	39.402	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.037	0.020	41.289	0.001	0.001	0.000	0.000	0.000	0.000
281	A	281	GLN	0	0.025	0.006	44.145	0.005	0.005	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.023	0.019	45.017	0.002	0.002	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.039	0.010	44.875	0.002	0.002	0.000	0.000	0.000	0.000
284	A	284	GLU	-1	-0.745	-0.836	48.237	-0.037	-0.037	0.000	0.000	0.000	0.000
285	A	285	LEU	0	-0.025	-0.001	49.787	0.002	0.002	0.000	0.000	0.000	0.000
286	A	286	MET	0	-0.049	-0.024	49.331	0.001	0.001	0.000	0.000	0.000	0.000
287	A	287	ALA	0	0.011	0.019	52.453	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	ASN	0	-0.040	-0.017	54.351	0.002	0.002	0.000	0.000	0.000	0.000
289	A	289	HIS	0	-0.011	-0.015	53.719	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	LYS	1	0.824	0.907	48.634	0.036	0.036	0.000	0.000	0.000	0.000
291	A	291	LEU	0	0.009	0.014	48.735	0.002	0.002	0.000	0.000	0.000	0.000

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