FMO DATABASE

FMODB ID: VRLZ1

Calculation Name: 2QWU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QWU

Chain ID: A

ChEMBL ID:

UniProt ID: Q5NEC5

Base Structure: X-ray

Registration Date: 2023-06-20

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	-2223887.049741
FMO2-HF: Nuclear repulsion	2144565.4905
FMO2-HF: Total energy	-79321.559241
FMO2-MP2: Total energy	-79546.424018

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:3:MET)

Summations of interaction energy for fragment #1(A:3: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.
-17.717	-12.899	6.339	-5.691	-5.466	-0.049

Interaction energy analysis for fragmet #1(A:3:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.049 / q_NPA : -0.032

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	5	GLU	-1	-0.799	-0.883	1.976	-17.162	-12.798	6.338	-5.613	-5.090	-0.049
4	A	6	MET	0	-0.063	-0.019	5.257	0.258	0.313	-0.001	-0.002	-0.052	0.000
5	A	7	ILE	0	-0.043	-0.022	7.494	0.391	0.391	0.000	0.000	0.000	0.000
6	A	8	THR	0	0.048	0.010	3.855	-0.034	0.146	0.000	-0.027	-0.153	0.000
7	A	9	ARG	1	0.907	0.912	5.860	0.411	0.411	0.000	0.000	0.000	0.000
8	A	10	GLN	0	-0.001	0.006	6.875	0.170	0.170	0.000	0.000	0.000	0.000
9	A	11	GLN	0	0.052	0.054	8.193	-0.255	-0.255	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.029	-0.021	10.497	0.020	0.020	0.000	0.000	0.000	0.000
11	A	13	THR	0	-0.079	-0.052	11.401	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.044	-0.036	12.217	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	15	GLY	0	-0.012	0.005	14.896	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	16	GLU	-1	-0.902	-0.939	10.449	0.109	0.109	0.000	0.000	0.000	0.000
15	A	17	THR	0	-0.031	-0.018	14.679	-0.042	-0.042	0.000	0.000	0.000	0.000
16	A	18	ILE	0	0.040	0.038	12.787	-0.061	-0.061	0.000	0.000	0.000	0.000
17	A	19	HIS	0	-0.003	-0.013	12.436	0.028	0.028	0.000	0.000	0.000	0.000
18	A	20	VAL	0	0.063	0.012	12.140	-0.142	-0.142	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.854	0.912	13.512	0.803	0.803	0.000	0.000	0.000	0.000
20	A	22	THR	0	0.035	0.020	13.997	-0.118	-0.118	0.000	0.000	0.000	0.000
21	A	23	ASP	-1	-0.835	-0.903	16.547	-0.686	-0.686	0.000	0.000	0.000	0.000
22	A	24	PRO	0	-0.004	-0.015	19.141	0.016	0.016	0.000	0.000	0.000	0.000
23	A	25	THR	0	0.049	0.031	22.552	0.025	0.025	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.012	0.015	18.951	0.013	0.013	0.000	0.000	0.000	0.000
25	A	27	CYS	0	-0.056	-0.026	20.997	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.032	0.023	23.061	0.026	0.026	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.032	0.016	24.010	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	30	SER	0	-0.005	-0.010	23.848	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	31	HIS	0	-0.032	-0.007	19.414	-0.047	-0.047	0.000	0.000	0.000	0.000
30	A	32	PRO	0	0.037	0.011	15.559	0.022	0.022	0.000	0.000	0.000	0.000
31	A	33	ASN	0	-0.020	-0.004	14.696	-0.153	-0.153	0.000	0.000	0.000	0.000
32	A	34	CYS	0	0.022	0.017	12.335	0.097	0.097	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.789	0.871	14.548	0.766	0.766	0.000	0.000	0.000	0.000
34	A	36	MET	0	0.001	0.009	16.806	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	37	PHE	0	0.011	-0.003	19.477	0.032	0.032	0.000	0.000	0.000	0.000
36	A	38	ILE	0	-0.022	0.005	23.118	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.783	-0.873	25.744	-0.224	-0.224	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.012	-0.013	28.816	0.021	0.021	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.053	0.017	28.705	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	42	THR	0	-0.055	-0.015	31.273	0.016	0.016	0.000	0.000	0.000	0.000
41	A	43	ILE	0	0.050	0.016	30.764	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	44	ALA	0	0.045	0.025	34.400	0.007	0.007	0.000	0.000	0.000	0.000
43	A	45	GLY	0	-0.015	-0.002	37.134	0.010	0.010	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.857	-0.919	37.771	-0.119	-0.119	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.915	0.953	36.150	0.127	0.127	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.006	0.003	32.573	0.005	0.005	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.903	-0.950	34.949	-0.164	-0.164	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.788	0.888	30.681	0.223	0.223	0.000	0.000	0.000	0.000
49	A	51	ASN	0	-0.024	-0.038	33.702	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	52	ILE	0	0.005	0.009	28.256	0.000	0.000	0.000	0.000	0.000	0.000
51	A	53	VAL	0	0.001	0.007	30.432	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	54	ALA	0	-0.026	-0.007	25.268	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	55	ILE	0	0.006	0.021	23.534	0.016	0.016	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.745	-0.863	20.491	-0.571	-0.571	0.000	0.000	0.000	0.000
55	A	57	GLY	0	0.024	0.000	18.109	0.003	0.003	0.000	0.000	0.000	0.000
56	A	58	GLY	0	-0.025	-0.016	19.051	0.029	0.029	0.000	0.000	0.000	0.000
57	A	59	GLU	-1	-0.926	-0.948	20.866	-0.321	-0.321	0.000	0.000	0.000	0.000
58	A	60	ASP	-1	-0.787	-0.854	24.274	-0.288	-0.288	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.054	0.003	26.284	0.020	0.020	0.000	0.000	0.000	0.000
60	A	62	THR	0	-0.117	-0.077	28.849	0.023	0.023	0.000	0.000	0.000	0.000
61	A	63	LYS	1	0.805	0.878	31.106	0.260	0.260	0.000	0.000	0.000	0.000
62	A	64	ALA	0	0.010	0.029	29.254	0.006	0.006	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.868	-0.916	31.408	-0.201	-0.201	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.065	-0.047	33.747	0.007	0.007	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.027	-0.011	32.495	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	68	THR	0	0.029	0.007	27.795	0.011	0.011	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.051	-0.032	27.255	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	70	ALA	0	-0.004	0.008	29.247	0.014	0.014	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.025	-0.015	27.546	0.010	0.010	0.000	0.000	0.000	0.000
70	A	72	SER	0	-0.024	-0.021	23.273	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	73	VAL	0	0.000	-0.025	20.129	0.035	0.035	0.000	0.000	0.000	0.000
72	A	74	ILE	0	-0.002	0.030	19.687	-0.050	-0.050	0.000	0.000	0.000	0.000
73	A	75	ARG	1	0.948	0.957	17.839	0.351	0.351	0.000	0.000	0.000	0.000
74	A	76	MET	0	-0.001	0.008	17.389	0.051	0.051	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.002	0.012	16.762	-0.085	-0.085	0.000	0.000	0.000	0.000
76	A	78	ILE	0	0.005	-0.001	17.245	0.043	0.043	0.000	0.000	0.000	0.000
77	A	79	THR	0	0.016	0.009	17.409	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	80	PRO	0	-0.021	-0.011	17.848	0.005	0.005	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.023	0.018	20.831	0.015	0.015	0.000	0.000	0.000	0.000
80	A	82	SER	0	-0.058	-0.029	24.381	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	83	ILE	0	-0.012	-0.004	26.979	0.002	0.002	0.000	0.000	0.000	0.000
82	A	84	ASN	0	0.014	0.000	27.483	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.036	0.036	22.779	0.011	0.011	0.000	0.000	0.000	0.000
84	A	86	THR	0	-0.034	0.001	23.119	0.011	0.011	0.000	0.000	0.000	0.000
85	A	87	ILE	0	-0.029	-0.021	22.063	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	88	SER	0	-0.026	0.006	21.795	0.012	0.012	0.000	0.000	0.000	0.000
87	A	89	ILE	0	-0.033	-0.023	21.429	-0.036	-0.036	0.000	0.000	0.000	0.000
88	A	90	THR	0	-0.006	-0.001	22.042	0.018	0.018	0.000	0.000	0.000	0.000
89	A	91	LEU	0	0.022	0.010	22.881	-0.035	-0.035	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.032	0.018	25.538	0.010	0.010	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.011	0.003	27.210	-0.006	-0.006	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.000	0.014	30.639	0.005	0.005	0.000	0.000	0.000	0.000
93	A	95	ILE	0	0.057	0.024	33.446	0.010	0.010	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.914	0.953	36.557	0.138	0.138	0.000	0.000	0.000	0.000
95	A	97	SER	0	0.038	0.000	39.408	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	ASN	0	0.017	0.008	40.426	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	99	VAL	0	0.023	0.014	38.329	0.004	0.004	0.000	0.000	0.000	0.000
98	A	100	ARG	1	0.821	0.888	36.084	0.154	0.154	0.000	0.000	0.000	0.000
99	A	101	THR	0	0.030	0.015	38.078	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	LYS	1	0.763	0.865	40.857	0.109	0.109	0.000	0.000	0.000	0.000
101	A	103	ILE	0	0.044	0.029	35.057	0.003	0.003	0.000	0.000	0.000	0.000
102	A	104	GLU	-1	-0.788	-0.868	36.426	-0.142	-0.142	0.000	0.000	0.000	0.000
103	A	105	GLU	-1	-0.793	-0.880	38.436	-0.097	-0.097	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.815	0.914	39.790	0.117	0.117	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.025	-0.011	34.937	0.004	0.004	0.000	0.000	0.000	0.000
106	A	108	SER	0	-0.006	-0.001	38.065	0.006	0.006	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.024	-0.022	40.141	0.007	0.007	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.015	-0.011	39.665	0.005	0.005	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.039	-0.010	35.749	0.004	0.004	0.000	0.000	0.000	0.000
110	A	112	GLN	0	-0.074	-0.047	39.144	0.008	0.008	0.000	0.000	0.000	0.000
111	A	113	ALA	0	-0.047	-0.004	42.481	0.005	0.005	0.000	0.000	0.000	0.000
112	A	114	SER	0	-0.033	-0.050	41.874	0.006	0.006	0.000	0.000	0.000	0.000
113	A	115	ALA	0	0.031	0.019	36.849	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	116	THR	0	-0.011	-0.018	35.766	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.824	-0.880	36.208	-0.088	-0.088	0.000	0.000	0.000	0.000
116	A	118	MET	0	-0.070	-0.001	32.961	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	119	LYS	1	0.834	0.912	33.832	0.104	0.104	0.000	0.000	0.000	0.000
118	A	120	ILE	0	0.010	0.001	29.057	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.804	0.900	30.308	0.164	0.164	0.000	0.000	0.000	0.000
120	A	122	LEU	0	0.033	0.005	24.154	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	GLY	0	0.043	0.033	27.905	0.012	0.012	0.000	0.000	0.000	0.000
122	A	124	ASN	0	-0.040	-0.050	26.100	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	125	SER	0	0.031	0.012	20.968	0.000	0.000	0.000	0.000	0.000	0.000
124	A	126	ASN	0	-0.029	-0.016	19.009	0.023	0.023	0.000	0.000	0.000	0.000
125	A	127	LYS	1	0.843	0.889	19.312	0.350	0.350	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.764	0.883	16.953	0.448	0.448	0.000	0.000	0.000	0.000
127	A	129	GLN	0	0.033	0.002	14.922	-0.068	-0.068	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.780	-0.891	8.760	-2.233	-2.233	0.000	0.000	0.000	0.000
129	A	131	TYR	0	-0.043	-0.048	12.218	0.102	0.102	0.000	0.000	0.000	0.000
130	A	132	LYS	1	0.752	0.873	8.792	1.377	1.377	0.000	0.000	0.000	0.000
131	A	133	THR	0	0.005	-0.022	4.596	0.168	0.221	-0.001	-0.004	-0.048	0.000
132	A	134	ASP	-1	-0.803	-0.872	8.066	-0.765	-0.765	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.894	-0.909	11.395	-0.628	-0.628	0.000	0.000	0.000	0.000
134	A	136	ALA	0	-0.005	0.017	13.035	0.139	0.139	0.000	0.000	0.000	0.000
135	A	137	TRP	0	-0.001	0.002	13.280	-0.163	-0.163	0.000	0.000	0.000	0.000
136	A	138	GLY	0	-0.011	-0.011	13.761	0.094	0.094	0.000	0.000	0.000	0.000
137	A	139	ILE	0	-0.052	-0.018	14.047	-0.052	-0.052	0.000	0.000	0.000	0.000
138	A	140	MET	0	0.000	0.024	10.875	-0.158	-0.158	0.000	0.000	0.000	0.000
139	A	141	ILE	0	0.059	-0.005	12.703	0.064	0.064	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.836	-0.862	15.914	-0.378	-0.378	0.000	0.000	0.000	0.000
141	A	143	LEU	0	0.005	-0.004	19.233	0.044	0.044	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.039	-0.034	21.791	0.029	0.029	0.000	0.000	0.000	0.000
143	A	145	ASN	0	-0.071	-0.027	24.667	0.026	0.026	0.000	0.000	0.000	0.000
144	A	146	LEU	0	0.013	0.021	22.581	0.021	0.021	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.879	-0.939	26.389	-0.137	-0.137	0.000	0.000	0.000	0.000
146	A	148	LEU	0	-0.019	0.004	24.758	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	TYR	0	0.004	-0.013	28.936	0.006	0.006	0.000	0.000	0.000	0.000
148	A	150	PRO	0	0.000	0.001	30.545	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	151	ILE	0	0.000	0.015	27.495	0.009	0.009	0.000	0.000	0.000	0.000
150	A	152	SER	0	0.006	-0.012	31.979	0.011	0.011	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.041	0.007	34.568	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	154	LYS	1	0.912	0.957	36.129	0.054	0.054	0.000	0.000	0.000	0.000
153	A	155	ALA	0	-0.013	0.003	30.818	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	PHE	0	-0.008	-0.001	30.665	-0.009	-0.009	0.000	0.000	0.000	0.000
155	A	157	SER	0	-0.001	0.004	29.818	0.010	0.010	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.005	-0.012	30.281	-0.011	-0.011	0.000	0.000	0.000	0.000
157	A	159	SER	0	-0.030	-0.018	30.213	0.009	0.009	0.000	0.000	0.000	0.000
158	A	160	ILE	0	0.011	0.000	31.033	-0.013	-0.013	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.867	-0.915	29.863	-0.199	-0.199	0.000	0.000	0.000	0.000
160	A	162	PRO	0	-0.048	-0.013	31.710	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	163	THR	0	-0.014	-0.030	29.058	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.772	-0.871	32.306	-0.176	-0.176	0.000	0.000	0.000	0.000
163	A	165	LEU	0	-0.037	-0.015	26.355	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	166	MET	0	-0.016	-0.003	29.323	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	167	GLY	0	-0.022	0.001	31.695	0.011	0.011	0.000	0.000	0.000	0.000
166	A	168	VAL	0	-0.023	-0.013	35.151	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	SER	0	-0.011	-0.028	37.729	0.002	0.002	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.949	0.953	39.052	0.163	0.163	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.787	-0.856	40.972	-0.149	-0.149	0.000	0.000	0.000	0.000
170	A	172	GLY	0	-0.024	-0.011	41.967	0.005	0.005	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.086	-0.026	37.062	0.000	0.000	0.000	0.000	0.000	0.000
172	A	174	ARG	1	0.881	0.901	35.047	0.165	0.165	0.000	0.000	0.000	0.000
173	A	175	TYR	0	0.018	0.008	24.944	0.004	0.004	0.000	0.000	0.000	0.000
174	A	176	HIS	0	-0.022	-0.010	31.384	0.010	0.010	0.000	0.000	0.000	0.000
175	A	177	ILE	0	0.025	0.015	25.657	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	178	ILE	0	0.004	-0.007	27.772	0.022	0.022	0.000	0.000	0.000	0.000
177	A	179	SER	0	0.016	0.020	25.990	-0.033	-0.033	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.015	-0.012	26.037	0.024	0.024	0.000	0.000	0.000	0.000
179	A	181	ASP	-1	-0.862	-0.945	24.582	-0.246	-0.246	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.041	0.020	26.468	0.013	0.013	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.028	-0.008	26.242	0.014	0.014	0.000	0.000	0.000	0.000
182	A	184	THR	0	-0.005	-0.035	26.519	0.002	0.002	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.013	-0.032	25.093	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.038	0.024	28.210	0.010	0.010	0.000	0.000	0.000	0.000
185	A	187	GLN	0	-0.036	-0.019	23.454	0.014	0.014	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.052	0.025	25.019	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	189	SER	0	-0.018	-0.018	20.968	0.010	0.010	0.000	0.000	0.000	0.000
188	A	190	LEU	0	0.046	0.032	18.763	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	191	PRO	0	-0.004	0.008	17.794	0.001	0.001	0.000	0.000	0.000	0.000
190	A	192	VAL	0	0.028	0.004	12.533	-0.030	-0.030	0.000	0.000	0.000	0.000
191	A	193	CYS	0	-0.068	-0.036	10.200	0.165	0.165	0.000	0.000	0.000	0.000
192	A	194	CYS	0	-0.076	-0.001	6.029	0.068	0.068	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.047	0.028	3.393	-0.099	0.067	0.004	-0.044	-0.126	0.000
194	A	196	ALA	0	0.052	0.048	5.280	0.082	0.082	-0.001	-0.001	0.003	0.000
195	A	197	SER	0	-0.064	-0.077	8.755	0.158	0.158	0.000	0.000	0.000	0.000
196	A	198	THR	0	0.013	-0.028	11.004	0.106	0.106	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.874	-0.897	7.483	-0.697	-0.697	0.000	0.000	0.000	0.000
198	A	200	LYS	1	0.943	0.956	10.613	0.394	0.394	0.000	0.000	0.000	0.000
199	A	201	GLY	0	0.002	0.002	13.418	0.099	0.099	0.000	0.000	0.000	0.000
200	A	202	VAL	0	-0.034	-0.015	14.905	-0.042	-0.042	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.050	0.043	15.288	0.050	0.050	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.878	0.925	16.900	0.026	0.026	0.000	0.000	0.000	0.000
203	A	205	ILE	0	-0.001	-0.012	19.023	0.006	0.006	0.000	0.000	0.000	0.000
204	A	206	GLY	0	0.053	0.029	21.505	0.006	0.006	0.000	0.000	0.000	0.000
205	A	207	TYR	0	-0.011	-0.004	25.328	0.009	0.009	0.000	0.000	0.000	0.000
206	A	208	ILE	0	-0.007	-0.010	24.669	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	209	ALA	0	-0.006	0.019	29.201	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:3:MET)