FMO DATABASE

FMODB ID: JQ2R9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2345664.540991
FMO2-HF: Nuclear repulsion	2265047.828557
FMO2-HF: Total energy	-80616.712434
FMO2-MP2: Total energy	-80851.468043

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.
-12.181	-4.986	9.12	-6.066	-10.249	-0.031

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 : 0.033 / q_NPA : 0.015

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	-0.038	-0.013	3.789	-1.013	2.290	-0.008	-1.800	-1.495	0.003
4	A	4	ILE	0	-0.021	0.003	3.019	-1.749	-1.334	0.034	-0.132	-0.317	-0.001
5	A	5	ILE	0	0.020	0.004	5.657	0.453	0.453	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.015	0.008	9.379	0.108	0.108	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.017	-0.018	12.013	-0.035	-0.035	0.000	0.000	0.000	0.000
8	A	8	TYR	0	-0.007	-0.030	15.552	0.045	0.045	0.000	0.000	0.000	0.000
9	A	9	GLY	0	-0.022	-0.012	17.822	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.010	0.011	18.846	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.045	-0.034	20.136	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.020	-0.015	23.532	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	13	PHE	0	0.012	-0.002	24.637	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.082	0.057	20.503	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.864	0.916	19.878	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.813	-0.882	21.666	-0.105	-0.105	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.048	0.003	18.348	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.001	0.026	13.331	-0.065	-0.065	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.021	-0.021	16.754	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.005	0.024	19.044	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.050	0.015	14.088	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.829	0.915	12.267	0.505	0.505	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.044	-0.041	15.433	-0.035	-0.035	0.000	0.000	0.000	0.000
24	A	24	GLN	0	0.001	0.016	16.551	0.025	0.025	0.000	0.000	0.000	0.000
25	A	25	PHE	0	-0.003	-0.008	12.593	-0.030	-0.030	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.022	0.013	12.835	-0.107	-0.107	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.053	-0.032	12.440	0.014	0.014	0.000	0.000	0.000	0.000
28	A	28	LEU	0	-0.002	0.027	7.536	-0.138	-0.138	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.004	-0.025	7.325	0.136	0.136	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.803	0.897	8.868	0.040	0.040	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.840	-0.921	6.798	-0.414	-0.414	0.000	0.000	0.000	0.000
32	A	32	GLN	0	-0.020	0.005	4.098	0.729	0.913	-0.001	-0.025	-0.158	0.000
33	A	33	PHE	0	0.001	0.003	6.094	0.055	0.055	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.013	-0.002	9.403	0.166	0.166	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.038	-0.023	11.398	-0.065	-0.065	0.000	0.000	0.000	0.000
36	A	36	ILE	0	0.008	0.015	12.794	0.071	0.071	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.780	-0.923	15.712	0.062	0.062	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.757	-0.866	19.148	0.286	0.286	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.030	0.000	20.299	0.018	0.018	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.041	-0.030	20.619	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.018	-0.005	17.336	0.020	0.020	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.024	0.016	16.777	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	THR	0	-0.027	-0.001	17.711	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	44	THR	0	-0.039	-0.025	15.702	0.014	0.014	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.009	0.003	17.350	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	46	ASN	0	0.010	-0.008	17.726	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.055	0.030	17.394	-0.035	-0.035	0.000	0.000	0.000	0.000
48	A	48	TYR	0	0.013	0.012	12.199	-0.039	-0.039	0.000	0.000	0.000	0.000
49	A	49	PRO	0	0.069	0.020	10.134	0.021	0.021	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.024	0.002	13.377	-0.082	-0.082	0.000	0.000	0.000	0.000
51	A	51	LEU	0	-0.020	0.002	9.925	0.080	0.080	0.000	0.000	0.000	0.000
52	A	52	SER	0	0.032	-0.006	14.601	-0.070	-0.070	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.013	-0.052	14.514	0.053	0.053	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.016	0.002	14.238	0.058	0.058	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.809	-0.868	12.586	0.935	0.935	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.015	0.009	8.870	0.326	0.326	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.019	0.007	9.323	0.189	0.189	0.000	0.000	0.000	0.000
58	A	58	SER	0	-0.073	-0.054	10.011	0.271	0.271	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.799	0.903	6.050	-1.042	-1.042	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.008	0.004	3.007	-2.029	-1.403	1.366	-0.505	-1.486	0.006
61	A	61	ALA	0	0.026	-0.013	2.129	0.132	2.235	5.062	-3.521	-3.645	-0.014
62	A	62	ASP	-1	-0.883	-0.930	2.502	-7.610	-7.186	2.668	-0.066	-3.026	-0.025
63	A	63	HIS	0	-0.032	-0.009	4.903	0.209	0.349	-0.001	-0.017	-0.122	0.000
64	A	64	LYS	1	0.833	0.923	6.156	-2.035	-2.035	0.000	0.000	0.000	0.000
65	A	65	ALA	0	0.035	0.022	8.755	0.041	0.041	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.000	-0.004	11.218	0.016	0.016	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.013	0.029	13.994	0.002	0.002	0.000	0.000	0.000	0.000
68	A	68	ILE	0	0.011	-0.002	17.026	0.036	0.036	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.020	0.017	19.857	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	70	ILE	0	-0.020	-0.020	21.781	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.081	0.040	24.294	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.058	-0.016	27.460	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	73	SER	0	0.065	0.042	27.802	0.006	0.006	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.046	0.017	28.721	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.009	-0.009	25.086	0.007	0.007	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.811	0.907	23.465	0.063	0.063	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.760	-0.859	24.091	0.004	0.004	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.769	0.875	25.493	-0.027	-0.027	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.009	-0.002	20.700	0.013	0.013	0.000	0.000	0.000	0.000
80	A	80	VAL	0	0.029	0.020	20.533	0.010	0.010	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.037	-0.035	21.391	0.002	0.002	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.067	-0.024	19.158	0.012	0.012	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.023	0.002	15.510	0.028	0.028	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.854	-0.915	17.264	-0.051	-0.051	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.745	0.866	17.812	-0.273	-0.273	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.834	-0.889	14.323	0.390	0.390	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.012	0.018	14.140	0.023	0.023	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.062	-0.021	12.216	-0.053	-0.053	0.000	0.000	0.000	0.000
89	A	89	GLN	0	0.023	0.012	12.896	-0.082	-0.082	0.000	0.000	0.000	0.000
90	A	90	HIS	0	0.006	-0.019	14.615	-0.032	-0.032	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.053	-0.028	12.424	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	92	ALA	0	-0.018	-0.004	16.899	0.042	0.042	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.056	-0.036	17.912	-0.042	-0.042	0.000	0.000	0.000	0.000
94	A	94	GLN	0	0.013	0.013	20.610	0.020	0.020	0.000	0.000	0.000	0.000
95	A	95	SER	0	0.033	0.000	22.551	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	THR	0	-0.021	-0.015	24.178	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.015	-0.004	26.023	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.017	0.003	27.611	0.008	0.008	0.000	0.000	0.000	0.000
99	A	99	VAL	0	-0.024	-0.011	29.488	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.012	-0.006	28.032	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.038	-0.001	32.494	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.823	-0.889	34.510	-0.122	-0.122	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.926	-0.962	36.091	-0.115	-0.115	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.036	-0.013	31.930	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.905	-0.951	31.418	-0.122	-0.122	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.021	-0.028	27.310	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.023	0.028	26.999	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.880	-0.951	21.471	-0.166	-0.166	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.030	0.000	20.378	0.024	0.024	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.043	-0.013	21.374	0.013	0.013	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.021	-0.009	21.576	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	112	LEU	0	-0.007	-0.002	24.082	0.020	0.020	0.000	0.000	0.000	0.000
113	A	113	CYS	0	-0.017	0.016	25.741	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.047	0.027	25.881	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.017	-0.033	28.697	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.044	-0.014	29.052	0.005	0.005	0.000	0.000	0.000	0.000
117	A	117	CYS	0	-0.024	-0.013	31.799	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.014	-0.001	30.576	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.003	-0.017	34.447	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	120	SER	0	0.053	-0.010	36.409	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	ASN	0	-0.055	-0.037	38.339	0.007	0.007	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.055	-0.013	34.595	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.870	0.953	32.804	0.083	0.083	0.000	0.000	0.000	0.000
124	A	124	ILE	0	-0.002	-0.004	29.847	0.009	0.009	0.000	0.000	0.000	0.000
125	A	125	GLY	0	-0.003	0.013	30.603	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.872	0.917	25.558	0.070	0.070	0.000	0.000	0.000	0.000
127	A	127	PHE	0	-0.011	-0.013	20.929	0.019	0.019	0.000	0.000	0.000	0.000
128	A	128	PHE	0	0.054	0.037	25.321	0.014	0.014	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.012	-0.011	23.323	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.028	0.024	27.797	0.011	0.011	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.017	-0.021	27.415	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	132	ILE	0	0.029	0.022	29.225	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	TYR	0	-0.021	-0.018	31.264	0.011	0.011	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.087	-0.036	32.254	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.024	-0.048	34.192	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.010	-0.007	34.279	0.008	0.008	0.000	0.000	0.000	0.000
137	A	137	ALA	0	0.010	0.005	36.950	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	138	HIS	0	0.032	-0.005	39.584	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.781	-0.865	41.386	-0.064	-0.064	0.000	0.000	0.000	0.000
140	A	140	CYS	0	-0.084	-0.010	38.695	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.015	0.005	37.647	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	ILE	0	-0.039	-0.021	33.541	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.041	0.016	34.224	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.799	-0.883	29.713	-0.077	-0.077	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.016	-0.019	25.375	0.008	0.008	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.028	0.006	29.422	0.006	0.006	0.000	0.000	0.000	0.000
147	A	147	THR	0	-0.033	-0.025	29.960	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	148	PHE	0	-0.018	-0.013	31.451	0.008	0.008	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.018	0.008	31.685	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.027	0.008	31.860	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.020	0.022	33.858	0.008	0.008	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.032	0.009	35.729	0.001	0.001	0.000	0.000	0.000	0.000
153	A	153	LYS	1	0.895	0.937	37.267	0.054	0.054	0.000	0.000	0.000	0.000
154	A	154	CYS	0	0.000	0.019	38.259	0.006	0.006	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.019	-0.005	40.154	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.118	0.055	42.391	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.074	-0.051	43.620	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.049	-0.045	41.693	0.006	0.006	0.000	0.000	0.000	0.000
159	A	159	HIS	0	0.033	0.017	40.497	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.045	-0.031	36.933	0.005	0.005	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.786	-0.893	37.049	-0.033	-0.033	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.802	-0.902	33.450	-0.040	-0.040	0.000	0.000	0.000	0.000
163	A	163	HIS	0	-0.050	-0.053	30.279	0.005	0.005	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.022	0.022	33.667	0.004	0.004	0.000	0.000	0.000	0.000
165	A	165	TYR	0	0.003	0.000	33.046	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.019	-0.008	35.520	0.003	0.003	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.055	0.015	36.032	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	THR	0	-0.047	-0.038	36.080	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.021	-0.011	37.592	0.004	0.004	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.052	0.000	39.889	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.020	-0.017	40.921	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.000	0.005	39.863	0.005	0.005	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.915	0.968	44.192	0.030	0.030	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.005	-0.003	46.143	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.035	-0.010	46.841	0.004	0.004	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.072	-0.047	48.563	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.099	0.032	48.420	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.911	-0.941	49.394	-0.042	-0.042	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.798	0.893	49.416	0.036	0.036	0.000	0.000	0.000	0.000
180	A	180	PRO	0	0.074	0.070	45.421	0.000	0.000	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.078	-0.027	44.919	0.004	0.004	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.008	-0.002	43.534	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.024	-0.012	40.456	0.004	0.004	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.070	0.036	40.970	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.900	0.920	35.660	0.022	0.022	0.000	0.000	0.000	0.000
186	A	186	GLY	0	-0.004	-0.012	36.833	0.005	0.005	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.069	-0.004	37.845	0.004	0.004	0.000	0.000	0.000	0.000
188	A	188	ILE	0	-0.008	-0.013	38.106	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.003	-0.003	39.944	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.034	0.014	39.921	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	MET	0	0.005	-0.014	39.699	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLY	0	-0.020	-0.005	41.205	0.003	0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.064	-0.013	43.560	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	VAL	0	0.013	0.007	44.763	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.027	0.004	44.239	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.011	-0.001	47.234	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.938	0.962	49.401	0.018	0.018	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.071	0.023	47.301	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	VAL	0	-0.051	-0.016	44.705	0.003	0.003	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.010	-0.002	45.279	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.072	0.037	42.477	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.004	0.005	41.635	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	VAL	0	-0.093	-0.027	42.649	0.003	0.003	0.000	0.000	0.000	0.000
204	A	204	THR	0	0.038	-0.009	42.194	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	VAL	0	-0.018	-0.013	44.059	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.041	0.022	44.642	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.043	0.020	46.839	0.000	0.000	0.000	0.000	0.000	0.000
208	A	208	ASN	0	0.044	0.036	48.690	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	209	PRO	0	0.040	0.003	50.998	0.001	0.001	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.004	0.010	47.592	0.002	0.002	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.801	0.898	49.460	0.014	0.014	0.000	0.000	0.000	0.000
212	A	212	ILE	0	0.031	0.006	48.426	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.019	0.007	46.030	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.821	-0.874	44.450	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.864	0.908	46.659	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	216	LYS	1	0.987	1.005	46.732	-0.009	-0.009	0.000	0.000	0.000	0.000

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