FMO DATABASE

FMODB ID: NN27Q

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	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	216
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2343232.200348
FMO2-HF: Nuclear repulsion	2262615.700214
FMO2-HF: Total energy	-80616.500135
FMO2-MP2: Total energy	-80851.198555

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.
-10.646	-2.487	3.523	-4.508	-7.175	-0.022

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 : 0.042 / 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	-0.025	-0.002	3.838	-1.040	2.165	-0.019	-1.663	-1.522	0.003
4	A	4	ILE	0	-0.019	0.001	3.152	-1.311	-0.960	0.019	-0.102	-0.268	-0.001
5	A	5	ILE	0	0.020	0.001	5.680	0.389	0.389	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.005	-0.002	9.372	0.123	0.123	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.016	-0.019	11.851	-0.041	-0.041	0.000	0.000	0.000	0.000
8	A	8	TYR	0	0.014	-0.003	15.376	0.053	0.053	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.012	0.004	17.705	-0.019	-0.019	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.012	0.024	19.363	-0.024	-0.024	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.021	-0.026	20.530	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.006	-0.007	23.812	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.012	0.001	24.784	0.002	0.002	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.095	0.058	20.646	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.870	0.917	19.989	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.816	-0.886	21.656	-0.102	-0.102	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.037	0.002	18.425	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.010	0.019	13.344	-0.064	-0.064	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.019	-0.016	16.796	-0.051	-0.051	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.009	0.017	18.972	-0.029	-0.029	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.056	0.021	14.187	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.821	0.918	12.314	0.449	0.449	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.058	-0.039	15.419	-0.043	-0.043	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.014	0.029	16.673	0.022	0.022	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.026	-0.021	12.651	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.035	0.019	12.999	-0.089	-0.089	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.023	-0.017	11.498	0.059	0.059	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.040	0.006	7.502	-0.126	-0.126	0.000	0.000	0.000	0.000
29	A	29	SER	0	0.011	-0.020	7.388	0.140	0.140	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.849	0.931	8.531	-0.014	-0.014	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.859	-0.925	6.637	-0.336	-0.336	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.029	-0.005	4.097	0.684	0.862	-0.001	-0.022	-0.156	0.000
33	A	33	PHE	0	-0.009	-0.005	6.115	0.033	0.033	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.018	0.001	9.339	0.183	0.183	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.041	-0.010	11.332	-0.073	-0.073	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.010	0.017	12.690	0.074	0.074	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.861	-0.976	15.588	0.080	0.080	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.799	-0.910	18.987	0.291	0.291	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.016	0.006	20.540	0.017	0.017	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.055	-0.030	20.810	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	SER	0	0.016	0.006	17.857	0.029	0.029	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.003	0.012	17.002	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.026	0.000	18.099	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.032	-0.023	15.951	0.021	0.021	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.003	-0.008	17.324	-0.026	-0.026	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.009	-0.004	17.704	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.035	0.013	17.271	-0.038	-0.038	0.000	0.000	0.000	0.000
48	A	48	TYR	0	-0.005	-0.004	12.252	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.078	0.037	10.353	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.028	-0.008	13.539	-0.072	-0.072	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.020	-0.009	9.698	0.077	0.077	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.039	0.023	14.357	-0.079	-0.079	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.002	-0.046	14.615	0.058	0.058	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.022	0.003	14.348	0.049	0.049	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.819	-0.895	12.573	0.945	0.945	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.012	-0.014	9.000	0.304	0.304	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.038	0.012	9.548	0.172	0.172	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.092	-0.050	10.615	0.167	0.167	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.838	0.931	5.926	-1.062	-1.062	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.009	0.019	3.377	-1.781	-1.018	0.326	-0.269	-0.821	0.002
61	A	61	ALA	0	0.020	-0.028	2.589	0.807	3.194	1.479	-1.625	-2.242	-0.009
62	A	62	ASP	-1	-0.931	-0.944	2.592	-7.863	-6.710	1.720	-0.819	-2.053	-0.017
63	A	63	HIS	0	-0.023	-0.008	5.117	0.462	0.584	-0.001	-0.008	-0.113	0.000
64	A	64	LYS	1	0.861	0.937	6.728	-1.565	-1.565	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.031	0.017	8.960	0.043	0.043	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.007	0.004	11.315	0.013	0.013	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.002	0.023	14.018	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.023	0.003	17.033	0.033	0.033	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.027	0.014	19.686	-0.009	-0.009	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.050	-0.023	21.498	0.005	0.005	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.081	0.044	24.209	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.032	-0.019	27.603	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.112	0.057	27.893	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.031	0.020	28.953	0.000	0.000	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.011	-0.019	24.980	0.005	0.005	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.799	0.904	23.655	0.067	0.067	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.768	-0.868	24.297	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.803	0.892	25.750	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.004	-0.001	20.823	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.033	0.029	20.879	0.008	0.008	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.033	-0.018	21.570	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.067	-0.032	19.461	0.009	0.009	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.010	-0.009	15.635	0.025	0.025	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.854	-0.908	17.615	-0.087	-0.087	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.796	0.907	18.390	-0.232	-0.232	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.866	-0.915	14.846	0.301	0.301	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.007	0.013	14.621	0.020	0.020	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.073	-0.031	12.407	-0.046	-0.046	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.021	0.018	13.210	-0.073	-0.073	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.019	-0.035	14.754	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.056	-0.029	12.652	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.008	0.003	16.972	0.048	0.048	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.047	-0.032	17.841	-0.038	-0.038	0.000	0.000	0.000	0.000
94	A	94	GLN	0	0.013	0.014	20.518	0.022	0.022	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.017	0.004	22.478	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	THR	0	0.021	-0.005	24.568	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.022	-0.009	26.041	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.022	0.005	27.678	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.009	0.003	29.567	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.007	-0.017	28.200	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.046	-0.012	32.592	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.861	-0.919	34.714	-0.124	-0.124	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.927	-0.959	35.921	-0.117	-0.117	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.040	-0.017	31.952	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.911	-0.954	31.519	-0.128	-0.128	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.031	-0.034	27.375	0.011	0.011	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.011	0.009	27.370	-0.012	-0.012	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.906	-0.965	21.823	-0.171	-0.171	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.038	0.009	20.862	0.023	0.023	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.021	0.000	21.895	0.014	0.014	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.006	-0.007	21.296	-0.021	-0.021	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.022	-0.012	23.884	0.021	0.021	0.000	0.000	0.000	0.000
113	A	113	CYS	0	-0.031	-0.002	25.499	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.042	0.025	25.858	0.001	0.001	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.014	-0.035	28.666	0.012	0.012	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.026	-0.007	29.117	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.022	-0.018	31.916	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.013	0.003	30.535	0.008	0.008	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.002	-0.012	34.426	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.067	0.012	36.619	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.022	-0.014	38.184	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.056	-0.007	34.624	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.916	0.988	33.069	0.086	0.086	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.009	-0.020	29.856	0.010	0.010	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.043	-0.011	30.856	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.878	0.917	26.054	0.077	0.077	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.004	-0.002	20.996	0.018	0.018	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.040	0.028	25.552	0.015	0.015	0.000	0.000	0.000	0.000
129	A	129	HIS	0	0.002	-0.007	23.122	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.026	0.026	27.663	0.012	0.012	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.023	-0.011	27.404	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.044	0.024	29.103	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.025	-0.022	31.234	0.012	0.012	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.105	-0.041	32.129	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.016	-0.037	33.972	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.003	-0.003	34.209	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.004	-0.008	36.891	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.005	-0.016	39.568	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.786	-0.886	40.987	-0.067	-0.067	0.000	0.000	0.000	0.000
140	A	140	CYS	0	-0.114	-0.033	38.429	0.007	0.007	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.021	0.006	37.674	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.023	-0.019	33.466	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.019	0.012	34.128	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.793	-0.877	30.148	-0.083	-0.083	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.009	-0.007	25.518	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.006	0.017	29.783	0.009	0.009	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.031	-0.025	29.938	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.016	-0.012	31.326	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.001	0.002	31.703	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.056	0.017	31.765	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.004	0.008	33.896	0.007	0.007	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.030	0.008	35.696	0.003	0.003	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.904	0.943	37.208	0.051	0.051	0.000	0.000	0.000	0.000
154	A	154	CYS	0	-0.001	0.019	38.180	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.027	-0.016	40.143	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.111	0.056	42.295	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.046	-0.015	43.628	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.026	-0.027	41.670	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.037	0.018	40.631	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.032	-0.024	36.976	0.006	0.006	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.811	-0.912	37.305	-0.037	-0.037	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.809	-0.915	34.188	-0.042	-0.042	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.055	-0.052	30.592	0.006	0.006	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.013	0.029	34.209	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.000	-0.002	32.865	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.019	-0.014	35.506	0.004	0.004	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.055	0.022	36.145	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.040	-0.039	36.106	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.021	-0.003	37.698	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.036	0.004	39.953	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.021	-0.015	41.166	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.009	-0.001	40.289	0.005	0.005	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.945	0.979	44.412	0.031	0.031	0.000	0.000	0.000	0.000
174	A	174	GLN	0	0.007	0.013	46.226	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.017	-0.003	46.767	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.074	-0.052	48.567	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.087	0.025	48.454	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.911	-0.930	49.538	-0.043	-0.043	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.794	0.888	49.650	0.037	0.037	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.074	0.057	45.579	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.081	-0.019	45.156	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.004	-0.005	43.477	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.029	-0.014	40.424	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.035	0.013	41.223	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.909	0.932	35.994	0.026	0.026	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.006	-0.009	37.323	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.073	-0.011	38.356	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.003	-0.006	38.282	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.016	-0.010	39.770	0.002	0.002	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.018	0.009	40.172	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	MET	0	0.011	-0.014	39.749	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.025	-0.007	41.256	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.076	-0.019	43.641	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.019	0.009	44.944	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.012	-0.004	44.338	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	THR	0	-0.011	-0.013	47.347	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.952	0.966	49.404	0.019	0.019	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.063	0.020	47.256	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.039	-0.005	44.582	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	PRO	0	-0.001	-0.005	45.414	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.069	0.027	42.908	0.000	0.000	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.005	0.006	41.797	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.095	-0.022	42.837	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.026	-0.009	42.324	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.018	-0.013	44.269	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.054	0.022	44.848	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.026	0.014	46.949	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.030	0.038	48.846	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.039	-0.001	51.185	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.002	0.011	47.697	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.823	0.906	49.616	0.013	0.013	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.020	-0.002	48.676	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.019	0.001	46.463	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.829	-0.884	44.345	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.882	0.928	46.714	0.001	0.001	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.986	1.003	46.995	-0.006	-0.006	0.000	0.000	0.000	0.000

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