FMO DATABASE

FMODB ID: MVLNZ

Calculation Name: 4L69-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L69

Chain ID: A

ChEMBL ID:

UniProt ID: P9WGX1

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:

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	247
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2731661.779273
FMO2-HF: Nuclear repulsion	2641493.108692
FMO2-HF: Total energy	-90168.670582
FMO2-MP2: Total energy	-90434.728338

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:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
-3.669	-0.913	2.858	-1.915	-3.699	-0.01

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.017

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	4	MET	0	-0.030	-0.008	2.915	-3.199	-0.617	0.220	-1.299	-1.502	-0.006
4	A	5	LEU	0	-0.012	0.014	5.573	0.443	0.443	0.000	0.000	0.000	0.000
5	A	6	PHE	0	0.005	-0.010	7.747	-0.082	-0.082	0.000	0.000	0.000	0.000
6	A	7	TYR	0	-0.037	-0.044	11.450	0.046	0.046	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.037	-0.022	14.434	0.002	0.002	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.844	-0.911	17.420	-0.094	-0.094	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.051	-0.042	20.821	0.010	0.010	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.031	-0.005	14.713	0.004	0.004	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.066	0.037	17.595	0.007	0.007	0.000	0.000	0.000	0.000
12	A	13	ASP	-1	-0.863	-0.936	19.510	0.064	0.064	0.000	0.000	0.000	0.000
13	A	14	THR	0	-0.039	-0.051	19.096	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.031	0.028	19.899	0.015	0.015	0.000	0.000	0.000	0.000
15	A	16	ALA	0	-0.010	0.010	22.061	0.003	0.003	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.006	-0.009	19.510	0.016	0.016	0.000	0.000	0.000	0.000
17	A	18	ALA	0	-0.006	-0.012	17.120	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.017	-0.014	18.307	0.007	0.007	0.000	0.000	0.000	0.000
19	A	20	VAL	0	-0.040	-0.013	14.529	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.810	-0.918	17.755	-0.129	-0.129	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.011	0.008	19.432	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.892	-0.932	20.432	-0.192	-0.192	0.000	0.000	0.000	0.000
23	A	24	GLU	-1	-0.871	-0.934	14.895	-0.346	-0.346	0.000	0.000	0.000	0.000
24	A	25	GLY	0	-0.049	-0.033	15.437	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	26	PHE	0	0.048	0.021	17.113	0.009	0.009	0.000	0.000	0.000	0.000
26	A	27	HIS	0	0.034	-0.003	12.011	-0.120	-0.120	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.047	0.020	12.131	-0.076	-0.076	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.006	0.011	12.808	0.016	0.016	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.058	-0.030	15.605	0.030	0.030	0.000	0.000	0.000	0.000
30	A	31	VAL	0	-0.060	-0.015	13.857	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.913	0.947	8.459	0.974	0.974	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.871	0.966	11.037	0.210	0.210	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.010	0.009	8.280	0.018	0.018	0.000	0.000	0.000	0.000
34	A	35	ARG	1	0.962	0.979	11.045	-0.228	-0.228	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.039	-0.021	12.143	0.048	0.048	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.034	0.018	13.888	0.015	0.015	0.000	0.000	0.000	0.000
37	A	38	GLU	-1	-0.891	-0.942	7.833	0.560	0.560	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.030	-0.030	7.384	-0.007	-0.007	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.010	0.016	6.743	0.167	0.167	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.041	-0.030	5.914	0.213	0.213	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.014	0.010	8.487	-0.133	-0.133	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.053	0.006	11.741	0.053	0.053	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.762	-0.884	13.280	-0.068	-0.068	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.023	0.016	15.319	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.010	0.002	16.288	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	GLY	0	-0.019	-0.013	16.636	0.018	0.018	0.000	0.000	0.000	0.000
47	A	48	ARG	1	0.847	0.938	16.086	0.036	0.036	0.000	0.000	0.000	0.000
48	A	49	LEU	0	0.008	-0.006	9.971	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.033	0.008	12.234	0.042	0.042	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.875	0.960	4.594	-1.651	-1.589	-0.001	-0.003	-0.058	0.000
51	A	52	CYS	0	0.008	0.004	10.799	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	53	VAL	0	0.014	0.003	11.009	0.070	0.070	0.000	0.000	0.000	0.000
53	A	54	VAL	0	-0.021	-0.003	11.730	-0.079	-0.079	0.000	0.000	0.000	0.000
54	A	55	GLU	-1	-0.859	-0.932	14.234	0.182	0.182	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.058	-0.046	17.934	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	57	ALA	0	0.058	0.028	15.766	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.012	0.013	17.403	-0.026	-0.026	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.877	0.909	20.224	0.028	0.028	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.060	0.034	21.087	-0.006	-0.006	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.017	0.034	20.049	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.000	-0.001	13.199	0.017	0.017	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.961	0.992	17.852	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	64	ALA	0	0.035	0.012	14.196	0.031	0.031	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.956	0.997	16.210	-0.253	-0.253	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.003	-0.005	15.491	0.050	0.050	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.087	-0.026	12.175	0.027	0.027	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.981	0.975	10.108	-0.582	-0.582	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.888	0.935	14.374	-0.053	-0.053	0.000	0.000	0.000	0.000
69	A	70	TRP	0	-0.032	-0.014	9.623	0.045	0.045	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.003	-0.006	15.789	-0.023	-0.023	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.004	0.008	13.061	0.018	0.018	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.025	0.010	16.495	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	74	PRO	0	-0.029	-0.024	18.581	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	75	VAL	0	0.046	0.021	16.820	0.013	0.013	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.912	0.965	19.953	0.013	0.013	0.000	0.000	0.000	0.000
76	A	77	PRO	0	0.085	0.061	23.193	0.004	0.004	0.000	0.000	0.000	0.000
77	A	78	PRO	0	-0.013	-0.020	22.756	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.003	-0.015	22.623	0.003	0.003	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.053	-0.023	23.398	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	81	VAL	0	0.007	-0.009	23.130	0.003	0.003	0.000	0.000	0.000	0.000
81	A	82	VAL	0	0.002	0.000	26.095	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	GLN	0	0.000	-0.008	26.362	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.004	0.005	29.754	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.037	-0.010	26.998	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.031	0.028	31.058	0.005	0.005	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.799	0.918	31.356	0.097	0.097	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.040	-0.030	30.573	0.004	0.004	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.838	-0.930	25.993	-0.189	-0.189	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.860	0.918	25.853	0.114	0.114	0.000	0.000	0.000	0.000
90	A	91	SER	0	0.003	-0.012	26.375	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.807	-0.885	23.319	-0.199	-0.199	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.054	0.032	20.665	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	94	ALA	0	-0.002	0.006	21.358	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.013	-0.007	21.255	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.941	-0.933	17.077	-0.353	-0.353	0.000	0.000	0.000	0.000
96	A	97	LEU	0	0.036	0.007	17.100	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	98	ALA	0	-0.003	0.009	17.525	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	99	THR	0	-0.062	-0.064	15.137	0.016	0.016	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.941	-0.964	12.840	-0.441	-0.441	0.000	0.000	0.000	0.000
100	A	101	ALA	0	-0.071	-0.036	13.650	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	GLY	0	0.003	0.006	15.690	0.025	0.025	0.000	0.000	0.000	0.000
102	A	103	ALA	0	-0.012	0.001	16.439	0.025	0.025	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.813	-0.891	18.895	-0.122	-0.122	0.000	0.000	0.000	0.000
104	A	105	ALA	0	-0.024	-0.018	20.885	0.003	0.003	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.015	-0.004	20.331	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.015	0.004	25.587	0.007	0.007	0.000	0.000	0.000	0.000
107	A	108	ALA	0	-0.009	0.004	29.365	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	109	TRP	0	0.000	-0.030	30.845	0.005	0.005	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.015	-0.011	34.152	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.031	0.018	37.037	0.004	0.004	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.031	-0.018	38.622	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.843	0.927	39.868	0.066	0.066	0.000	0.000	0.000	0.000
113	A	114	CYS	0	-0.071	-0.011	35.842	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	115	VAL	0	-0.016	-0.013	38.708	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	ALA	0	0.013	0.031	37.433	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.020	-0.023	38.716	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	TRP	0	0.054	0.001	32.486	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	119	ASP	-1	-0.811	-0.908	39.629	-0.067	-0.067	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.045	-0.002	38.751	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.051	0.035	37.322	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.936	0.985	35.530	0.078	0.078	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.013	0.005	34.147	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	124	ASP	-1	-0.856	-0.923	32.530	-0.090	-0.090	0.000	0.000	0.000	0.000
124	A	125	LYN	0	-0.040	-0.021	31.066	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	126	GLY	0	-0.046	-0.039	29.755	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	127	LEU	0	0.035	0.026	28.433	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	128	ARG	1	0.890	0.938	26.606	0.090	0.090	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.809	0.895	22.858	0.189	0.189	0.000	0.000	0.000	0.000
129	A	130	TRP	0	0.035	0.007	23.850	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	131	ARG	1	0.932	0.969	22.275	0.095	0.095	0.000	0.000	0.000	0.000
131	A	132	ALA	0	-0.018	0.005	20.552	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.011	-0.002	19.036	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.039	0.022	17.975	-0.036	-0.036	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.857	0.914	16.196	0.209	0.209	0.000	0.000	0.000	0.000
135	A	136	SER	0	-0.009	-0.012	14.607	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	137	ALA	0	0.062	0.041	13.106	-0.076	-0.076	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.016	-0.004	12.299	-0.059	-0.059	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.912	0.963	9.204	0.760	0.760	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.046	-0.036	8.536	-0.078	-0.078	0.000	0.000	0.000	0.000
140	A	141	SER	0	0.015	0.021	7.793	-0.161	-0.161	0.000	0.000	0.000	0.000
141	A	142	ARG	1	0.862	0.926	2.666	0.499	0.611	2.639	-0.613	-2.139	-0.004
142	A	143	ARG	1	0.856	0.930	7.615	0.348	0.348	0.000	0.000	0.000	0.000
143	A	144	ALA	0	0.015	0.015	11.272	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.838	0.926	13.106	0.064	0.064	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.025	0.020	15.423	-0.021	-0.021	0.000	0.000	0.000	0.000
146	A	147	PRO	0	-0.017	0.018	17.055	0.018	0.018	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.028	0.013	20.009	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	149	VAL	0	-0.002	0.001	22.965	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.907	-0.945	25.551	-0.085	-0.085	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.014	0.014	29.294	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.055	-0.026	32.417	0.002	0.002	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.029	0.005	33.688	0.005	0.005	0.000	0.000	0.000	0.000
153	A	154	SER	0	0.069	0.032	36.399	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.077	0.031	38.960	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.025	0.007	40.584	0.000	0.000	0.000	0.000	0.000	0.000
156	A	157	MET	0	-0.020	-0.002	38.594	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.005	0.017	34.214	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	VAL	0	0.033	0.002	37.578	0.001	0.001	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.012	-0.001	40.306	0.004	0.004	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.961	0.999	30.918	0.064	0.064	0.000	0.000	0.000	0.000
161	A	162	VAL	0	-0.003	-0.005	35.606	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.953	0.980	37.228	0.041	0.041	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.972	-0.988	37.876	-0.040	-0.040	0.000	0.000	0.000	0.000
164	A	165	GLU	-1	-0.934	-0.986	31.711	-0.053	-0.053	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.001	0.006	35.473	0.002	0.002	0.000	0.000	0.000	0.000
166	A	167	ALA	0	-0.029	-0.004	37.404	0.003	0.003	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.068	-0.027	35.281	0.003	0.003	0.000	0.000	0.000	0.000
168	A	169	GLY	0	-0.014	-0.003	35.022	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	ALA	0	-0.061	-0.024	31.777	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.016	0.004	31.178	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.002	-0.011	31.326	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.007	0.008	29.473	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.002	-0.001	31.923	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.040	-0.018	27.935	0.002	0.002	0.000	0.000	0.000	0.000
175	A	176	HIS	0	-0.006	-0.007	32.644	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	177	GLU	-1	-0.821	-0.937	35.009	-0.085	-0.085	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.979	-0.994	36.907	-0.055	-0.055	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.009	0.012	37.410	0.003	0.003	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.015	-0.026	39.519	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.928	-0.941	37.910	-0.042	-0.042	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.805	0.877	34.730	0.047	0.047	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.009	0.004	28.404	0.002	0.002	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.024	-0.023	31.171	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.841	-0.905	32.253	-0.045	-0.045	0.000	0.000	0.000	0.000
185	A	186	ILE	0	0.074	0.039	31.764	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	ALA	0	-0.016	0.014	33.297	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.016	-0.032	28.872	0.001	0.001	0.000	0.000	0.000	0.000
188	A	189	ALA	0	0.012	0.001	28.980	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	GLN	0	-0.034	-0.018	30.037	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.013	0.029	30.549	0.002	0.002	0.000	0.000	0.000	0.000
191	A	192	GLY	0	0.026	0.019	29.566	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	SER	0	-0.052	-0.047	27.836	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.063	0.035	26.265	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	MET	0	-0.018	0.002	27.592	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.002	0.016	24.791	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	VAL	0	0.003	0.001	28.786	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.010	-0.008	27.591	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	GLY	0	0.055	0.016	30.875	0.000	0.000	0.000	0.000	0.000	0.000
199	A	200	PRO	0	0.014	-0.003	32.649	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	201	GLU	-1	-0.839	-0.923	32.398	-0.112	-0.112	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.020	0.004	35.094	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	GLY	0	0.005	0.008	36.952	0.005	0.005	0.000	0.000	0.000	0.000
203	A	204	ILE	0	-0.013	-0.012	35.111	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.039	-0.014	39.131	0.002	0.002	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.032	0.001	42.779	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	ASP	-1	-0.873	-0.942	45.058	-0.051	-0.051	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.784	-0.903	40.580	-0.066	-0.066	0.000	0.000	0.000	0.000
208	A	209	LEU	0	0.031	0.013	39.217	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.019	0.033	41.636	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	ALA	0	0.005	0.009	43.196	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	LEU	0	-0.036	-0.028	37.189	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.059	-0.062	40.064	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	ASP	-1	-0.966	-0.975	41.591	-0.037	-0.037	0.000	0.000	0.000	0.000
214	A	215	ALA	0	-0.055	-0.019	40.744	0.002	0.002	0.000	0.000	0.000	0.000
215	A	216	GLY	0	0.011	-0.005	40.170	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	ALA	0	-0.067	-0.022	36.530	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	VAL	0	0.046	0.019	36.347	0.002	0.002	0.000	0.000	0.000	0.000
218	A	219	ALA	0	-0.026	-0.004	35.846	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	220	VAL	0	0.009	0.004	31.883	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.964	0.990	34.132	0.063	0.063	0.000	0.000	0.000	0.000
221	A	222	LEU	0	0.004	-0.007	27.246	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.018	0.013	30.943	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	224	PRO	0	-0.035	-0.043	32.321	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	THR	0	-0.080	-0.029	28.683	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	226	VAL	0	0.061	0.047	31.831	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.032	-0.011	30.415	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.926	0.970	28.321	0.133	0.133	0.000	0.000	0.000	0.000
228	A	229	THR	0	0.016	-0.003	28.060	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	230	SER	0	0.001	0.011	24.599	0.002	0.002	0.000	0.000	0.000	0.000
230	A	231	THR	0	0.053	0.008	22.775	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	232	ALA	0	-0.014	0.005	24.247	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.083	0.033	23.585	0.004	0.004	0.000	0.000	0.000	0.000
233	A	234	ALA	0	0.033	0.012	19.598	0.002	0.002	0.000	0.000	0.000	0.000
234	A	235	VAL	0	-0.014	-0.007	20.870	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.016	0.010	23.286	0.008	0.008	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.018	-0.015	19.645	0.010	0.010	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.002	0.016	20.005	0.005	0.005	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.025	-0.005	20.917	0.009	0.009	0.000	0.000	0.000	0.000
239	A	240	VAL	0	0.024	-0.012	23.473	0.009	0.009	0.000	0.000	0.000	0.000
240	A	241	GLY	0	-0.037	0.002	20.499	0.009	0.009	0.000	0.000	0.000	0.000
241	A	242	VAL	0	-0.003	-0.001	21.441	0.009	0.009	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.026	-0.004	23.400	0.008	0.008	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.053	-0.047	24.085	0.007	0.007	0.000	0.000	0.000	0.000
244	A	245	SER	0	0.064	0.018	23.997	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	246	ARG	1	0.778	0.890	19.137	0.111	0.111	0.000	0.000	0.000	0.000
246	A	247	TRP	0	-0.058	-0.025	17.112	-0.011	-0.011	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.954	-0.953	18.915	-0.026	-0.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)