FMO DATABASE

FMODB ID: Z6ZJN

Calculation Name: 5X3X-M-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5X3X

Chain ID: M

ChEMBL ID:

UniProt ID: D5AUZ9

Base Structure: X-ray

Registration Date: 2023-06-22

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	207
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1995965.264433
FMO2-HF: Nuclear repulsion	1923394.867436
FMO2-HF: Total energy	-72570.396997
FMO2-MP2: Total energy	-72783.117485

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(M:1:MET)

Summations of interaction energy for fragment #1(M: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.
-13.663	-16.103	24.056	-9.012	-12.601	0.017

Interaction energy analysis for fragmet #1(M:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.019

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	M	3	ILE	0	-0.023	-0.008	3.851	0.323	1.702	-0.013	-0.700	-0.666	0.002
4	M	4	MET	0	0.064	0.041	6.589	0.066	0.066	0.000	0.000	0.000	0.000
5	M	5	GLU	-1	-0.686	-0.838	8.029	-0.300	-0.300	0.000	0.000	0.000	0.000
6	M	6	GLY	0	-0.027	-0.003	11.839	0.069	0.069	0.000	0.000	0.000	0.000
7	M	7	TYR	0	-0.022	-0.001	9.770	0.020	0.020	0.000	0.000	0.000	0.000
8	M	8	LEU	0	0.009	0.010	11.663	-0.081	-0.081	0.000	0.000	0.000	0.000
9	M	9	PRO	0	0.036	0.039	13.903	0.029	0.029	0.000	0.000	0.000	0.000
10	M	10	VAL	0	0.063	0.009	17.777	-0.045	-0.045	0.000	0.000	0.000	0.000
11	M	11	THR	0	0.015	-0.005	19.968	-0.012	-0.012	0.000	0.000	0.000	0.000
12	M	12	HIS	0	0.010	0.017	16.330	-0.008	-0.008	0.000	0.000	0.000	0.000
13	M	13	ALA	0	0.005	0.019	15.767	-0.069	-0.069	0.000	0.000	0.000	0.000
14	M	14	ILE	0	0.018	0.019	16.806	-0.043	-0.043	0.000	0.000	0.000	0.000
15	M	15	GLY	0	0.021	0.012	19.910	-0.017	-0.017	0.000	0.000	0.000	0.000
16	M	16	TRP	0	0.023	-0.003	14.493	-0.059	-0.059	0.000	0.000	0.000	0.000
17	M	17	SER	0	-0.003	-0.015	16.360	-0.062	-0.062	0.000	0.000	0.000	0.000
18	M	18	LEU	0	-0.058	-0.028	17.440	0.001	0.001	0.000	0.000	0.000	0.000
19	M	19	ALA	0	-0.013	-0.001	17.414	0.008	0.008	0.000	0.000	0.000	0.000
20	M	20	ALA	0	-0.001	-0.007	15.076	-0.017	-0.017	0.000	0.000	0.000	0.000
21	M	21	ALA	0	0.030	0.013	17.037	0.011	0.011	0.000	0.000	0.000	0.000
22	M	22	PRO	0	0.015	0.005	20.077	0.017	0.017	0.000	0.000	0.000	0.000
23	M	23	PHE	0	0.004	0.004	17.907	0.019	0.019	0.000	0.000	0.000	0.000
24	M	24	VAL	0	0.023	0.017	16.405	0.011	0.011	0.000	0.000	0.000	0.000
25	M	25	VAL	0	0.011	0.004	19.111	0.035	0.035	0.000	0.000	0.000	0.000
26	M	26	ALA	0	-0.001	0.002	22.478	0.027	0.027	0.000	0.000	0.000	0.000
27	M	27	GLY	0	0.022	0.008	20.583	0.021	0.021	0.000	0.000	0.000	0.000
28	M	28	ALA	0	0.002	-0.001	21.665	0.026	0.026	0.000	0.000	0.000	0.000
29	M	29	LEU	0	-0.041	-0.026	23.213	0.032	0.032	0.000	0.000	0.000	0.000
30	M	30	LYS	1	0.885	0.947	22.014	0.389	0.389	0.000	0.000	0.000	0.000
31	M	31	ILE	0	0.024	0.004	20.624	0.020	0.020	0.000	0.000	0.000	0.000
32	M	32	ARG	1	0.938	0.956	25.153	0.227	0.227	0.000	0.000	0.000	0.000
33	M	33	LYS	1	0.939	0.995	28.126	0.216	0.216	0.000	0.000	0.000	0.000
34	M	34	ILE	0	0.069	0.039	25.558	0.011	0.011	0.000	0.000	0.000	0.000
35	M	35	VAL	0	-0.022	-0.018	26.482	0.013	0.013	0.000	0.000	0.000	0.000
36	M	36	ALA	0	-0.031	-0.016	29.561	0.014	0.014	0.000	0.000	0.000	0.000
37	M	37	GLU	-1	-0.931	-0.970	31.991	-0.175	-0.175	0.000	0.000	0.000	0.000
38	M	38	ARG	1	0.859	0.921	30.464	0.158	0.158	0.000	0.000	0.000	0.000
39	M	39	PRO	0	0.011	0.017	30.762	-0.010	-0.010	0.000	0.000	0.000	0.000
40	M	40	GLU	-1	-0.763	-0.892	30.178	-0.150	-0.150	0.000	0.000	0.000	0.000
41	M	41	ALA	0	0.002	-0.004	26.734	-0.005	-0.005	0.000	0.000	0.000	0.000
42	M	42	ARG	1	0.839	0.926	25.554	0.130	0.130	0.000	0.000	0.000	0.000
43	M	43	MET	0	0.033	0.020	24.931	-0.013	-0.013	0.000	0.000	0.000	0.000
44	M	44	THR	0	0.001	0.003	24.071	-0.010	-0.010	0.000	0.000	0.000	0.000
45	M	45	LEU	0	0.020	0.006	21.143	-0.026	-0.026	0.000	0.000	0.000	0.000
46	M	46	ALA	0	0.012	0.013	19.886	-0.035	-0.035	0.000	0.000	0.000	0.000
47	M	47	ALA	0	0.003	0.002	19.555	-0.011	-0.011	0.000	0.000	0.000	0.000
48	M	48	ALA	0	0.002	0.006	17.882	-0.007	-0.007	0.000	0.000	0.000	0.000
49	M	49	GLY	0	0.015	0.004	15.457	-0.059	-0.059	0.000	0.000	0.000	0.000
50	M	50	ALA	0	-0.002	0.001	14.618	-0.039	-0.039	0.000	0.000	0.000	0.000
51	M	51	PHE	0	-0.012	-0.008	14.998	0.007	0.007	0.000	0.000	0.000	0.000
52	M	52	ALA	0	0.027	0.007	11.518	0.000	0.000	0.000	0.000	0.000	0.000
53	M	53	PHE	0	0.024	0.013	10.449	-0.107	-0.107	0.000	0.000	0.000	0.000
54	M	54	VAL	0	0.015	0.016	10.465	0.040	0.040	0.000	0.000	0.000	0.000
55	M	55	LEU	0	-0.021	-0.015	9.028	0.093	0.093	0.000	0.000	0.000	0.000
56	M	56	SER	0	-0.035	-0.020	6.281	0.091	0.091	0.000	0.000	0.000	0.000
57	M	57	ALA	0	0.023	0.012	6.670	0.156	0.156	0.000	0.000	0.000	0.000
58	M	58	LEU	0	-0.074	-0.024	9.297	0.199	0.199	0.000	0.000	0.000	0.000
59	M	59	LYS	1	0.943	0.978	9.086	-0.238	-0.238	0.000	0.000	0.000	0.000
60	M	60	ILE	0	0.037	0.011	9.100	-0.210	-0.210	0.000	0.000	0.000	0.000
61	M	61	PRO	0	0.007	0.022	10.122	0.331	0.331	0.000	0.000	0.000	0.000
62	M	62	SER	0	-0.019	-0.017	8.705	0.021	0.021	0.000	0.000	0.000	0.000
63	M	63	VAL	0	0.002	-0.006	10.620	-0.149	-0.149	0.000	0.000	0.000	0.000
64	M	64	THR	0	0.007	0.009	11.661	-0.046	-0.046	0.000	0.000	0.000	0.000
65	M	65	GLY	0	0.036	0.023	12.916	0.080	0.080	0.000	0.000	0.000	0.000
66	M	66	SER	0	-0.015	-0.008	8.777	0.004	0.004	0.000	0.000	0.000	0.000
67	M	67	CYS	0	-0.051	-0.022	9.795	-0.252	-0.252	0.000	0.000	0.000	0.000
68	M	68	SER	0	-0.011	-0.009	5.565	0.344	0.445	-0.001	-0.012	-0.087	0.000
69	M	69	HIS	1	0.876	0.916	4.599	-2.024	-1.890	-0.001	-0.009	-0.124	0.000
70	M	70	PRO	0	-0.005	0.023	4.823	0.372	0.526	-0.001	-0.006	-0.146	0.000
71	M	71	THR	0	-0.007	-0.033	2.561	-2.711	-1.759	1.446	-0.747	-1.650	-0.010
72	M	72	GLY	0	0.001	0.002	4.359	0.195	0.263	-0.001	-0.016	-0.051	0.000
73	M	73	THR	0	-0.067	-0.040	5.868	0.247	0.247	0.000	0.000	0.000	0.000
74	M	74	GLY	0	0.015	0.004	8.423	0.244	0.244	0.000	0.000	0.000	0.000
75	M	75	LEU	0	0.026	0.012	10.983	0.126	0.126	0.000	0.000	0.000	0.000
76	M	76	GLY	0	0.045	0.007	11.556	0.098	0.098	0.000	0.000	0.000	0.000
77	M	77	ALA	0	-0.067	-0.030	12.718	0.091	0.091	0.000	0.000	0.000	0.000
78	M	78	VAL	0	-0.020	-0.014	14.622	0.075	0.075	0.000	0.000	0.000	0.000
79	M	79	VAL	0	-0.035	-0.002	16.271	0.063	0.063	0.000	0.000	0.000	0.000
80	M	80	PHE	0	-0.022	-0.019	15.074	0.052	0.052	0.000	0.000	0.000	0.000
81	M	81	GLY	0	0.052	0.019	17.780	-0.026	-0.026	0.000	0.000	0.000	0.000
82	M	82	PRO	0	0.009	0.001	15.825	0.025	0.025	0.000	0.000	0.000	0.000
83	M	83	SER	0	0.010	0.016	16.989	-0.029	-0.029	0.000	0.000	0.000	0.000
84	M	84	VAL	0	-0.030	-0.003	18.390	0.023	0.023	0.000	0.000	0.000	0.000
85	M	85	MET	0	0.032	0.031	11.581	0.030	0.030	0.000	0.000	0.000	0.000
86	M	86	ALA	0	0.033	0.021	14.200	-0.078	-0.078	0.000	0.000	0.000	0.000
87	M	87	VAL	0	-0.033	-0.011	15.240	-0.014	-0.014	0.000	0.000	0.000	0.000
88	M	88	LEU	0	0.000	-0.017	15.461	0.003	0.003	0.000	0.000	0.000	0.000
89	M	89	GLY	0	0.036	0.024	11.417	-0.011	-0.011	0.000	0.000	0.000	0.000
90	M	90	VAL	0	0.025	0.010	11.041	-0.069	-0.069	0.000	0.000	0.000	0.000
91	M	91	ILE	0	-0.012	-0.001	13.239	0.053	0.053	0.000	0.000	0.000	0.000
92	M	92	VAL	0	-0.010	-0.003	8.900	0.082	0.082	0.000	0.000	0.000	0.000
93	M	93	LEU	0	-0.004	0.001	6.675	0.087	0.087	0.000	0.000	0.000	0.000
94	M	94	LEU	0	0.001	-0.001	9.593	0.159	0.159	0.000	0.000	0.000	0.000
95	M	95	PHE	0	0.001	0.001	12.504	0.103	0.103	0.000	0.000	0.000	0.000
96	M	96	GLN	0	0.045	0.005	6.359	-0.071	-0.071	0.000	0.000	0.000	0.000
97	M	97	ALA	0	-0.040	-0.006	8.734	0.249	0.249	0.000	0.000	0.000	0.000
98	M	98	LEU	0	-0.030	-0.024	10.456	0.113	0.113	0.000	0.000	0.000	0.000
99	M	99	LEU	0	-0.052	-0.020	12.611	0.023	0.023	0.000	0.000	0.000	0.000
100	M	100	LEU	0	-0.051	-0.024	8.803	0.026	0.026	0.000	0.000	0.000	0.000
101	M	101	ALA	0	-0.012	0.007	9.795	0.197	0.197	0.000	0.000	0.000	0.000
102	M	102	HIS	0	-0.051	-0.017	2.563	-2.210	-0.809	0.430	-0.569	-1.262	0.003
103	M	103	GLY	0	-0.011	-0.004	5.391	0.374	0.374	0.000	0.000	0.000	0.000
104	M	104	GLY	0	0.006	-0.003	7.006	-0.012	-0.012	0.000	0.000	0.000	0.000
105	M	105	LEU	0	-0.037	-0.042	10.438	-0.156	-0.156	0.000	0.000	0.000	0.000
106	M	106	THR	0	-0.066	-0.065	13.606	-0.059	-0.059	0.000	0.000	0.000	0.000
107	M	107	THR	0	-0.006	-0.012	9.376	-0.034	-0.034	0.000	0.000	0.000	0.000
108	M	108	LEU	0	-0.038	0.001	10.836	-0.256	-0.256	0.000	0.000	0.000	0.000
109	M	109	GLY	0	0.019	-0.012	11.985	0.083	0.083	0.000	0.000	0.000	0.000
110	M	110	ALA	0	-0.008	0.003	10.964	-0.054	-0.054	0.000	0.000	0.000	0.000
111	M	111	ASN	0	0.084	0.043	6.739	-0.748	-0.748	0.000	0.000	0.000	0.000
112	M	112	ALA	0	0.004	0.010	8.322	-0.195	-0.195	0.000	0.000	0.000	0.000
113	M	113	PHE	0	0.002	-0.014	10.986	-0.031	-0.031	0.000	0.000	0.000	0.000
114	M	114	SER	0	0.017	0.009	7.376	0.064	0.064	0.000	0.000	0.000	0.000
115	M	115	MET	0	0.019	0.005	2.482	-0.317	0.239	0.876	-0.254	-1.177	-0.001
116	M	116	ALA	0	-0.022	-0.002	7.660	0.180	0.180	0.000	0.000	0.000	0.000
117	M	117	ILE	0	-0.056	-0.016	11.039	0.177	0.177	0.000	0.000	0.000	0.000
118	M	118	VAL	0	0.003	-0.003	11.121	0.080	0.080	0.000	0.000	0.000	0.000
119	M	119	GLY	0	0.053	0.033	9.065	0.092	0.092	0.000	0.000	0.000	0.000
120	M	120	PRO	0	0.017	-0.012	9.937	0.204	0.204	0.000	0.000	0.000	0.000
121	M	121	TRP	0	-0.038	-0.007	12.681	0.145	0.145	0.000	0.000	0.000	0.000
122	M	122	VAL	0	0.001	-0.002	12.332	0.110	0.110	0.000	0.000	0.000	0.000
123	M	123	ALA	0	0.035	0.030	11.597	0.107	0.107	0.000	0.000	0.000	0.000
124	M	124	PHE	0	0.041	-0.003	13.589	0.127	0.127	0.000	0.000	0.000	0.000
125	M	125	GLY	0	-0.027	-0.012	17.069	0.075	0.075	0.000	0.000	0.000	0.000
126	M	126	VAL	0	0.002	-0.004	15.033	0.064	0.064	0.000	0.000	0.000	0.000
127	M	127	TYR	0	-0.004	-0.005	17.048	0.053	0.053	0.000	0.000	0.000	0.000
128	M	128	LYS	1	0.896	0.957	18.534	0.427	0.427	0.000	0.000	0.000	0.000
129	M	129	LEU	0	-0.048	-0.020	20.297	0.037	0.037	0.000	0.000	0.000	0.000
130	M	130	ALA	0	0.032	0.021	19.875	0.030	0.030	0.000	0.000	0.000	0.000
131	M	131	GLY	0	0.031	0.014	21.932	0.026	0.026	0.000	0.000	0.000	0.000
132	M	132	LYS	1	0.896	0.945	24.219	0.229	0.229	0.000	0.000	0.000	0.000
133	M	133	ALA	0	-0.043	-0.016	24.782	0.015	0.015	0.000	0.000	0.000	0.000
134	M	134	GLY	0	0.019	0.019	26.772	0.014	0.014	0.000	0.000	0.000	0.000
135	M	135	ALA	0	-0.054	-0.019	22.273	0.012	0.012	0.000	0.000	0.000	0.000
136	M	136	SER	0	0.038	0.013	24.374	-0.011	-0.011	0.000	0.000	0.000	0.000
137	M	137	MET	0	0.037	0.025	21.215	-0.030	-0.030	0.000	0.000	0.000	0.000
138	M	138	ALA	0	0.080	0.039	19.536	-0.032	-0.032	0.000	0.000	0.000	0.000
139	M	139	VAL	0	0.008	0.005	18.350	-0.021	-0.021	0.000	0.000	0.000	0.000
140	M	140	ALA	0	0.020	0.004	18.230	-0.030	-0.030	0.000	0.000	0.000	0.000
141	M	141	VAL	0	-0.006	-0.017	15.121	-0.060	-0.060	0.000	0.000	0.000	0.000
142	M	142	PHE	0	0.005	0.018	13.639	-0.091	-0.091	0.000	0.000	0.000	0.000
143	M	143	LEU	0	-0.011	-0.009	13.102	-0.066	-0.066	0.000	0.000	0.000	0.000
144	M	144	ALA	0	-0.013	-0.008	13.331	-0.076	-0.076	0.000	0.000	0.000	0.000
145	M	145	ALA	0	0.031	0.002	10.121	-0.160	-0.160	0.000	0.000	0.000	0.000
146	M	146	PHE	0	-0.009	0.013	8.771	-0.259	-0.259	0.000	0.000	0.000	0.000
147	M	147	LEU	0	-0.005	-0.021	8.867	-0.145	-0.145	0.000	0.000	0.000	0.000
148	M	148	GLY	0	0.023	0.021	9.643	-0.058	-0.058	0.000	0.000	0.000	0.000
149	M	149	ASP	-1	-0.736	-0.848	3.951	-4.097	-3.880	0.002	-0.062	-0.157	0.000
150	M	150	LEU	0	-0.024	0.011	5.491	-0.449	-0.449	0.000	0.000	0.000	0.000
151	M	151	ALA	0	0.021	0.011	7.666	0.023	0.023	0.000	0.000	0.000	0.000
152	M	152	THR	0	-0.050	-0.017	4.393	-0.548	-0.430	-0.001	-0.012	-0.106	0.000
153	M	153	TYR	0	0.019	0.000	4.970	-0.044	-0.044	0.000	0.000	0.000	0.000
154	M	154	VAL	0	0.004	0.011	6.102	0.311	0.311	0.000	0.000	0.000	0.000
155	M	155	THR	0	-0.032	-0.033	9.220	0.205	0.205	0.000	0.000	0.000	0.000
156	M	156	THR	0	0.013	-0.009	4.960	0.202	0.202	0.000	0.000	0.000	0.000
157	M	157	SER	0	-0.043	-0.031	7.968	0.345	0.345	0.000	0.000	0.000	0.000
158	M	158	LEU	0	-0.006	-0.007	9.774	0.190	0.190	0.000	0.000	0.000	0.000
159	M	159	GLN	0	-0.069	-0.041	9.877	-0.076	-0.076	0.000	0.000	0.000	0.000
160	M	160	LEU	0	0.005	0.005	7.273	0.148	0.148	0.000	0.000	0.000	0.000
161	M	161	ALA	0	-0.016	-0.008	11.806	0.120	0.120	0.000	0.000	0.000	0.000
162	M	162	LEU	0	-0.018	-0.012	14.868	0.064	0.064	0.000	0.000	0.000	0.000
163	M	163	ALA	0	-0.039	-0.013	14.056	0.044	0.044	0.000	0.000	0.000	0.000
164	M	164	TYR	0	-0.076	-0.054	12.614	0.069	0.069	0.000	0.000	0.000	0.000
165	M	165	PRO	0	0.008	0.000	16.659	0.007	0.007	0.000	0.000	0.000	0.000
166	M	166	ASP	-1	-0.788	-0.883	18.886	-0.023	-0.023	0.000	0.000	0.000	0.000
167	M	167	PRO	0	-0.004	-0.006	20.218	-0.006	-0.006	0.000	0.000	0.000	0.000
168	M	168	ALA	0	-0.018	0.000	23.227	0.004	0.004	0.000	0.000	0.000	0.000
169	M	169	SER	0	-0.011	-0.011	22.435	0.003	0.003	0.000	0.000	0.000	0.000
170	M	170	GLY	0	0.030	0.029	22.539	-0.017	-0.017	0.000	0.000	0.000	0.000
171	M	171	PHE	0	0.011	-0.015	18.991	0.002	0.002	0.000	0.000	0.000	0.000
172	M	172	LEU	0	0.030	0.020	18.208	-0.030	-0.030	0.000	0.000	0.000	0.000
173	M	173	GLY	0	0.048	0.029	18.892	-0.001	-0.001	0.000	0.000	0.000	0.000
174	M	174	ALA	0	-0.009	-0.002	15.706	0.019	0.019	0.000	0.000	0.000	0.000
175	M	175	ALA	0	0.014	0.001	14.247	-0.016	-0.016	0.000	0.000	0.000	0.000
176	M	176	LEU	0	-0.014	0.004	14.051	-0.014	-0.014	0.000	0.000	0.000	0.000
177	M	177	LYS	1	0.843	0.924	14.993	0.067	0.067	0.000	0.000	0.000	0.000
178	M	178	PHE	0	0.023	0.005	10.016	0.052	0.052	0.000	0.000	0.000	0.000
179	M	179	GLY	0	0.047	0.027	10.116	0.046	0.046	0.000	0.000	0.000	0.000
180	M	180	SER	0	-0.037	-0.029	11.141	0.104	0.104	0.000	0.000	0.000	0.000
181	M	181	VAL	0	0.019	0.010	9.244	0.110	0.110	0.000	0.000	0.000	0.000
182	M	182	PHE	0	0.013	-0.003	5.161	0.071	0.071	0.000	0.000	0.000	0.000
183	M	183	ALA	0	0.001	0.006	7.881	0.493	0.493	0.000	0.000	0.000	0.000
184	M	184	LEU	0	-0.010	-0.008	9.708	0.123	0.123	0.000	0.000	0.000	0.000
185	M	185	THR	0	-0.031	-0.016	5.954	0.522	0.522	0.000	0.000	0.000	0.000
186	M	186	GLN	0	-0.011	-0.032	2.161	-5.864	-12.022	16.685	-5.731	-4.797	0.025
187	M	187	ILE	0	0.018	0.019	5.314	-0.853	-0.817	-0.001	-0.004	-0.031	0.000
188	M	188	PRO	0	-0.034	-0.021	8.119	-0.169	-0.169	0.000	0.000	0.000	0.000
189	M	189	LEU	0	0.032	0.027	2.403	0.574	-0.824	4.636	-0.890	-2.347	-0.002
190	M	190	ALA	0	0.025	0.013	5.741	-0.487	-0.487	0.000	0.000	0.000	0.000
191	M	191	ILE	0	-0.010	-0.007	6.544	-0.088	-0.088	0.000	0.000	0.000	0.000
192	M	192	ALA	0	0.009	0.013	8.751	-0.056	-0.056	0.000	0.000	0.000	0.000
193	M	193	GLU	-1	-0.822	-0.916	6.474	-1.077	-1.077	0.000	0.000	0.000	0.000
194	M	194	GLY	0	0.024	0.017	8.619	-0.053	-0.053	0.000	0.000	0.000	0.000
195	M	195	PHE	0	-0.021	-0.029	11.405	0.001	0.001	0.000	0.000	0.000	0.000
196	M	196	LEU	0	0.000	0.007	10.172	-0.004	-0.004	0.000	0.000	0.000	0.000
197	M	197	THR	0	-0.022	-0.040	10.564	-0.005	-0.005	0.000	0.000	0.000	0.000
198	M	198	VAL	0	-0.006	0.010	13.366	0.003	0.003	0.000	0.000	0.000	0.000
199	M	199	ILE	0	0.025	0.025	16.602	0.008	0.008	0.000	0.000	0.000	0.000
200	M	200	VAL	0	-0.030	-0.012	14.354	0.009	0.009	0.000	0.000	0.000	0.000
201	M	201	VAL	0	-0.001	-0.012	16.429	0.001	0.001	0.000	0.000	0.000	0.000
202	M	202	ASP	-1	-0.888	-0.942	18.876	-0.120	-0.120	0.000	0.000	0.000	0.000
203	M	203	ALA	0	-0.017	-0.009	20.483	0.014	0.014	0.000	0.000	0.000	0.000
204	M	204	LEU	0	-0.088	-0.052	18.678	0.008	0.008	0.000	0.000	0.000	0.000
205	M	205	ALA	0	-0.025	-0.008	22.323	0.007	0.007	0.000	0.000	0.000	0.000
206	M	206	GLY	0	-0.015	0.000	24.866	0.009	0.009	0.000	0.000	0.000	0.000
207	M	207	LYS	1	0.869	0.947	21.969	0.135	0.135	0.000	0.000	0.000	0.000

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