FMO DATABASE

FMODB ID: 89N6Y

Calculation Name: 4M9C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4M9C

Chain ID: A

ChEMBL ID:

UniProt ID: B0V6J7

Base Structure: X-ray

Registration Date: 2023-09-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
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	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2342513.718414
FMO2-HF: Nuclear repulsion	2261898.051037
FMO2-HF: Total energy	-80615.667377
FMO2-MP2: Total energy	-80850.36318

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.
-9.414	-2.247	2.492	-3.74	-5.918	-0.023

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 : 0.003 / q_NPA : -0.016

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	MET	0	-0.013	-0.001	3.838	-0.132	2.238	-0.010	-1.145	-1.214	-0.003
4	A	4	ILE	0	-0.016	0.003	4.298	0.334	0.544	0.001	-0.054	-0.157	0.000
5	A	5	ILE	0	0.025	0.003	6.557	-0.431	-0.431	0.000	0.000	0.000	0.000
6	A	6	GLY	0	-0.003	-0.006	10.132	0.092	0.092	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.010	-0.017	12.824	-0.130	-0.130	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.021	0.001	16.228	0.019	0.019	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.014	0.004	18.705	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.015	0.022	20.237	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.015	-0.019	21.377	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.017	-0.014	24.628	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.007	-0.002	25.484	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.106	0.066	21.349	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.884	0.925	20.541	-0.191	-0.191	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.875	-0.934	22.093	0.099	0.099	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.044	0.005	18.909	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.016	0.017	13.864	-0.030	-0.030	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.039	-0.027	16.982	-0.016	-0.016	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.017	0.016	18.953	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.059	0.025	14.468	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.851	0.921	12.936	-0.039	-0.039	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.031	-0.024	15.329	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.012	0.025	16.720	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.039	-0.023	12.406	-0.027	-0.027	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.030	0.016	12.847	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.066	-0.039	12.154	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.010	0.019	7.242	-0.156	-0.156	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.008	-0.002	7.308	0.111	0.111	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.860	0.932	8.423	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.879	-0.948	6.702	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.027	-0.003	3.808	0.133	0.335	0.000	-0.026	-0.176	0.000
33	A	33	PHE	0	-0.011	-0.002	6.194	0.286	0.286	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.011	-0.004	9.761	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.049	-0.014	12.085	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.016	0.020	13.755	0.072	0.072	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.873	-0.979	16.540	0.281	0.281	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.803	-0.910	19.903	0.536	0.536	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.041	-0.008	21.403	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.079	-0.045	21.583	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.020	0.006	18.458	0.039	0.039	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.006	0.011	17.429	-0.043	-0.043	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.033	0.005	18.355	-0.039	-0.039	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.039	-0.029	16.568	0.045	0.045	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.013	-0.004	17.803	-0.051	-0.051	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.004	-0.004	18.068	0.010	0.010	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.024	0.004	17.358	-0.022	-0.022	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.009	0.006	12.604	-0.038	-0.038	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.067	0.033	10.755	-0.066	-0.066	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.019	-0.002	14.020	0.024	0.024	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.024	-0.016	10.408	0.040	0.040	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.051	0.035	15.088	-0.055	-0.055	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.001	-0.024	15.470	0.141	0.141	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.025	0.005	14.935	0.111	0.111	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.847	-0.920	13.144	1.050	1.050	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.041	-0.030	10.215	0.368	0.368	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.010	-0.004	10.046	0.414	0.414	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.081	-0.037	10.646	0.159	0.159	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.911	0.966	6.313	-1.941	-1.941	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.015	0.004	3.671	-1.225	-0.609	0.105	-0.170	-0.550	0.001
61	A	61	ALA	0	0.016	-0.033	2.605	1.541	3.791	0.870	-1.315	-1.805	-0.005
62	A	62	ASP	-1	-0.931	-0.941	2.703	-8.582	-7.163	1.527	-1.022	-1.924	-0.016
63	A	63	HIS	0	-0.019	-0.005	5.149	0.175	0.275	-0.001	-0.008	-0.092	0.000
64	A	64	LYS	1	0.906	0.969	6.771	-1.823	-1.823	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.039	0.024	9.185	-0.280	-0.280	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.008	0.004	12.274	0.130	0.130	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.006	0.021	14.994	-0.092	-0.092	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.018	-0.004	17.857	0.044	0.044	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.032	0.019	20.643	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.049	-0.025	22.325	-0.032	-0.032	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.093	0.045	25.167	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.031	-0.015	28.506	-0.014	-0.014	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.088	0.021	28.904	0.015	0.015	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.030	0.026	29.882	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.027	-0.023	25.980	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.805	0.904	24.732	-0.139	-0.139	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.854	-0.937	25.100	0.163	0.163	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.887	0.941	26.271	-0.173	-0.173	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.001	0.000	21.734	0.015	0.015	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.015	0.022	21.417	0.036	0.036	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.015	-0.003	21.833	0.005	0.005	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.068	-0.032	19.895	0.003	0.003	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.002	-0.017	16.119	0.037	0.037	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.840	-0.915	17.655	0.243	0.243	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.804	0.918	18.239	-0.510	-0.510	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.880	-0.941	14.843	0.631	0.631	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.005	0.014	14.649	0.068	0.068	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.071	-0.029	12.813	0.029	0.029	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.031	0.024	13.279	-0.073	-0.073	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.023	-0.025	15.161	0.088	0.088	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.056	-0.030	13.277	-0.059	-0.059	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.014	0.001	17.611	0.010	0.010	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.048	-0.028	18.294	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	94	GLN	0	0.037	0.025	20.872	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.007	-0.001	22.601	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.020	-0.002	24.344	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.023	0.002	25.887	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.006	0.009	27.739	0.004	0.004	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.014	0.000	29.629	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.007	-0.018	28.461	0.010	0.010	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.067	-0.023	32.725	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.878	-0.925	34.835	-0.035	-0.035	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.957	-0.974	36.220	-0.021	-0.021	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.028	-0.011	32.212	0.007	0.007	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.923	-0.958	31.926	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.033	-0.030	27.529	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.019	0.001	27.869	-0.006	-0.006	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.884	-0.956	22.107	0.125	0.125	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.027	0.007	21.622	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.032	-0.004	22.666	0.010	0.010	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.013	0.001	21.896	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.022	-0.013	24.442	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	CYS	0	-0.012	0.014	25.787	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.030	0.028	26.102	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.020	-0.042	28.815	0.004	0.004	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.018	-0.011	29.407	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.059	-0.032	32.168	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.010	0.008	30.901	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.031	0.000	34.728	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.089	0.026	36.850	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.009	-0.009	38.488	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.045	0.000	35.023	0.005	0.005	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.933	0.995	33.620	-0.046	-0.046	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.012	-0.023	30.486	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.032	-0.005	31.488	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.913	0.959	26.140	-0.103	-0.103	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.004	-0.010	21.621	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.049	0.031	26.427	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.004	-0.007	24.042	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.029	0.027	28.310	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.055	0.016	28.684	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.025	0.007	29.434	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.021	-0.021	31.585	0.003	0.003	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.096	-0.029	32.541	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.025	-0.051	34.334	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.011	-0.002	34.796	0.005	0.005	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.013	-0.007	37.347	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.038	-0.051	40.005	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.806	-0.882	41.405	0.007	0.007	0.000	0.000	0.000	0.000
140	A	140	CYS	0	-0.098	-0.015	39.098	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.020	0.009	38.224	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.030	-0.023	34.060	0.004	0.004	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.005	0.002	34.859	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.823	-0.919	30.579	0.087	0.087	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.009	-0.012	25.857	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.010	0.024	30.668	0.001	0.001	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.035	-0.025	30.840	0.006	0.006	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.017	-0.011	32.041	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.005	-0.005	32.350	0.005	0.005	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.037	0.005	32.246	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.006	0.000	34.407	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.058	-0.005	36.318	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.949	0.972	37.702	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	154	CYS	0	0.000	0.016	38.764	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.016	0.000	40.631	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.105	0.050	42.819	0.001	0.001	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.009	0.002	44.168	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.017	-0.029	42.026	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.043	0.020	41.367	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.037	-0.028	37.694	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.861	-0.944	38.141	0.056	0.056	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.828	-0.931	35.186	0.086	0.086	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.056	-0.031	31.393	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.009	0.031	35.127	0.002	0.002	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.002	0.001	33.565	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.020	-0.015	36.306	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.046	0.016	36.874	0.003	0.003	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.042	-0.025	36.770	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.036	0.002	38.324	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.047	0.001	40.562	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.001	-0.007	41.734	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.006	0.000	41.220	0.001	0.001	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.929	0.964	45.034	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.005	0.012	46.779	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.004	0.004	47.354	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.076	-0.049	49.177	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.062	0.012	49.013	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.873	-0.913	50.101	0.011	0.011	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.809	0.909	50.537	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.071	0.053	46.395	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.096	-0.040	45.737	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.002	-0.008	44.342	0.001	0.001	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.028	-0.010	41.122	0.000	0.000	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.045	0.015	42.121	0.002	0.002	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.999	0.998	36.770	-0.090	-0.090	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.016	-0.013	38.288	0.000	0.000	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.068	-0.007	39.299	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.007	-0.001	39.237	0.004	0.004	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.020	-0.012	40.636	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.015	0.005	40.985	0.003	0.003	0.000	0.000	0.000	0.000
191	A	191	MET	0	0.009	-0.013	40.549	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.027	-0.008	41.972	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.071	-0.019	44.343	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.015	0.009	45.598	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.016	-0.002	45.007	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.020	-0.017	48.054	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.958	0.971	50.150	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.058	0.020	48.071	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.043	-0.003	45.401	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.005	-0.006	46.344	0.001	0.001	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.067	0.025	43.678	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.008	0.003	42.754	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.078	-0.011	43.784	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.092	0.046	43.433	0.000	0.000	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.018	-0.013	45.178	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.057	0.023	45.707	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.020	0.010	47.771	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.015	0.033	49.561	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.051	0.007	51.857	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.003	0.008	48.520	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.826	0.907	50.391	-0.043	-0.043	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.020	-0.002	49.780	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.037	-0.008	47.491	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.929	-0.958	45.163	0.078	0.078	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.928	0.950	47.724	-0.052	-0.052	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.986	1.002	48.006	-0.060	-0.060	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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