FMO DATABASE

FMODB ID: 3JJML

Calculation Name: 4Z92-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4Z92

Chain ID: C

ChEMBL ID:

UniProt ID: Q66578

Base Structure: X-ray

Registration Date: 2023-09-21

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	257
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2658494.702913
FMO2-HF: Nuclear repulsion	2559339.962825
FMO2-HF: Total energy	-99154.740088
FMO2-MP2: Total energy	-99445.515944

3D Structure Molmil

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(C:32:VAL)

Summations of interaction energy for fragment #1(C:32: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.
-11.54	-8.477	4.695	-3.765	-3.994	-0.027

Interaction energy analysis for fragmet #1(C:32: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 : 0.001

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	C	34	ASN	0	-0.052	-0.023	3.738	-1.327	1.143	-0.013	-1.328	-1.129	0.004
4	C	35	GLU	-1	-0.735	-0.845	2.138	-12.121	-11.911	4.699	-2.346	-2.564	-0.031
5	C	36	ILE	0	-0.009	-0.025	3.301	0.813	1.196	0.009	-0.091	-0.301	0.000
6	C	37	GLY	0	0.000	0.006	6.117	0.485	0.485	0.000	0.000	0.000	0.000
7	C	38	GLY	0	0.028	0.016	9.744	0.188	0.188	0.000	0.000	0.000	0.000
8	C	39	ASN	0	0.041	0.000	8.766	0.161	0.161	0.000	0.000	0.000	0.000
9	C	40	LEU	0	-0.019	-0.012	7.615	0.127	0.127	0.000	0.000	0.000	0.000
10	C	41	LEU	0	-0.011	0.013	10.975	0.077	0.077	0.000	0.000	0.000	0.000
11	C	42	THR	0	0.001	-0.012	14.032	0.079	0.079	0.000	0.000	0.000	0.000
12	C	43	LYS	1	0.749	0.857	13.296	0.139	0.139	0.000	0.000	0.000	0.000
13	C	44	VAL	0	0.042	0.027	14.354	0.040	0.040	0.000	0.000	0.000	0.000
14	C	45	ALA	0	-0.017	-0.007	16.824	0.031	0.031	0.000	0.000	0.000	0.000
15	C	46	ASP	-1	-0.861	-0.929	18.570	-0.064	-0.064	0.000	0.000	0.000	0.000
16	C	47	ASP	-1	-0.861	-0.916	17.018	-0.082	-0.082	0.000	0.000	0.000	0.000
17	C	48	ALA	0	-0.049	-0.013	20.375	0.013	0.013	0.000	0.000	0.000	0.000
18	C	49	SER	0	-0.056	-0.023	22.789	0.000	0.000	0.000	0.000	0.000	0.000
19	C	50	ASN	0	-0.021	-0.018	24.691	0.017	0.017	0.000	0.000	0.000	0.000
20	C	51	ILE	0	0.002	-0.005	28.482	0.000	0.000	0.000	0.000	0.000	0.000
21	C	52	LEU	0	-0.044	-0.022	30.235	0.003	0.003	0.000	0.000	0.000	0.000
22	C	53	GLY	0	0.017	0.027	26.897	-0.004	-0.004	0.000	0.000	0.000	0.000
23	C	54	PRO	0	0.029	-0.011	21.496	-0.002	-0.002	0.000	0.000	0.000	0.000
24	C	55	ASN	0	-0.053	-0.015	23.655	0.006	0.006	0.000	0.000	0.000	0.000
25	C	56	CYS	0	-0.027	-0.014	19.011	-0.014	-0.014	0.000	0.000	0.000	0.000
26	C	57	PHE	0	0.013	0.003	17.514	0.007	0.007	0.000	0.000	0.000	0.000
27	C	58	ALA	0	-0.012	0.007	14.751	-0.015	-0.015	0.000	0.000	0.000	0.000
28	C	59	THR	0	-0.009	-0.008	13.865	0.001	0.001	0.000	0.000	0.000	0.000
29	C	60	THR	0	-0.058	-0.039	9.214	0.010	0.010	0.000	0.000	0.000	0.000
30	C	61	ALA	0	0.019	0.006	12.030	0.065	0.065	0.000	0.000	0.000	0.000
31	C	62	GLU	-1	-0.910	-0.954	12.230	-0.317	-0.317	0.000	0.000	0.000	0.000
32	C	63	PRO	0	0.018	0.000	13.846	0.059	0.059	0.000	0.000	0.000	0.000
33	C	64	GLU	-1	-0.925	-0.952	17.255	-0.169	-0.169	0.000	0.000	0.000	0.000
34	C	65	ASN	0	-0.029	-0.011	20.466	0.035	0.035	0.000	0.000	0.000	0.000
35	C	66	LYS	1	0.870	0.939	15.798	0.209	0.209	0.000	0.000	0.000	0.000
36	C	67	ASN	0	-0.002	-0.005	16.438	0.010	0.010	0.000	0.000	0.000	0.000
37	C	68	VAL	0	-0.020	-0.006	18.266	0.019	0.019	0.000	0.000	0.000	0.000
38	C	69	VAL	0	0.003	-0.007	20.924	-0.005	-0.005	0.000	0.000	0.000	0.000
39	C	70	GLN	0	-0.027	0.001	24.368	0.004	0.004	0.000	0.000	0.000	0.000
40	C	71	ALA	0	0.031	0.009	27.569	0.000	0.000	0.000	0.000	0.000	0.000
41	C	72	THR	0	-0.045	-0.034	30.534	-0.001	-0.001	0.000	0.000	0.000	0.000
42	C	73	THR	0	-0.036	-0.021	33.970	0.000	0.000	0.000	0.000	0.000	0.000
43	C	74	THR	0	0.034	0.008	37.384	-0.001	-0.001	0.000	0.000	0.000	0.000
44	C	75	VAL	0	0.047	0.012	41.105	0.002	0.002	0.000	0.000	0.000	0.000
45	C	76	ASN	0	-0.020	0.005	43.424	-0.001	-0.001	0.000	0.000	0.000	0.000
46	C	77	THR	0	0.027	0.023	41.013	-0.002	-0.002	0.000	0.000	0.000	0.000
47	C	78	THR	0	-0.012	-0.001	35.704	0.003	0.003	0.000	0.000	0.000	0.000
48	C	79	ASN	0	-0.010	0.000	33.302	-0.002	-0.002	0.000	0.000	0.000	0.000
49	C	80	LEU	0	0.005	-0.003	30.192	0.003	0.003	0.000	0.000	0.000	0.000
50	C	81	THR	0	-0.008	-0.017	28.561	-0.003	-0.003	0.000	0.000	0.000	0.000
51	C	82	GLN	0	-0.007	-0.008	24.578	-0.006	-0.006	0.000	0.000	0.000	0.000
52	C	83	HIS	0	0.019	0.020	24.041	-0.004	-0.004	0.000	0.000	0.000	0.000
53	C	84	PRO	0	-0.010	0.011	24.313	0.002	0.002	0.000	0.000	0.000	0.000
54	C	85	SER	0	0.036	0.014	25.734	-0.013	-0.013	0.000	0.000	0.000	0.000
55	C	86	ALA	0	-0.009	-0.010	26.940	0.010	0.010	0.000	0.000	0.000	0.000
56	C	87	PRO	0	-0.008	-0.001	28.322	0.001	0.001	0.000	0.000	0.000	0.000
57	C	88	THR	0	-0.009	-0.006	31.793	-0.001	-0.001	0.000	0.000	0.000	0.000
58	C	89	MET	0	-0.011	0.002	34.510	0.006	0.006	0.000	0.000	0.000	0.000
59	C	90	PRO	0	0.002	0.007	37.871	-0.003	-0.003	0.000	0.000	0.000	0.000
60	C	91	PHE	0	0.018	-0.012	38.233	0.001	0.001	0.000	0.000	0.000	0.000
61	C	92	SER	0	-0.049	-0.020	39.831	0.002	0.002	0.000	0.000	0.000	0.000
62	C	93	PRO	0	0.014	0.024	39.571	0.002	0.002	0.000	0.000	0.000	0.000
63	C	94	ASP	-1	-0.829	-0.899	42.417	-0.012	-0.012	0.000	0.000	0.000	0.000
64	C	95	PHE	0	-0.035	-0.033	39.008	-0.002	-0.002	0.000	0.000	0.000	0.000
65	C	96	SER	0	-0.048	-0.041	44.178	0.001	0.001	0.000	0.000	0.000	0.000
66	C	97	ASN	0	-0.078	-0.037	46.912	0.002	0.002	0.000	0.000	0.000	0.000
67	C	98	VAL	0	0.033	0.019	49.196	0.000	0.000	0.000	0.000	0.000	0.000
68	C	99	ASP	-1	-0.777	-0.867	52.442	-0.012	-0.012	0.000	0.000	0.000	0.000
69	C	100	ASN	0	-0.036	-0.021	52.597	0.001	0.001	0.000	0.000	0.000	0.000
70	C	101	PHE	0	-0.022	-0.017	55.732	0.001	0.001	0.000	0.000	0.000	0.000
71	C	102	HIS	0	-0.070	-0.031	57.463	0.000	0.000	0.000	0.000	0.000	0.000
72	C	103	SER	0	-0.050	-0.044	59.513	0.000	0.000	0.000	0.000	0.000	0.000
73	C	104	MET	0	-0.045	-0.018	59.856	0.000	0.000	0.000	0.000	0.000	0.000
74	C	105	ALA	0	0.032	0.019	61.288	0.001	0.001	0.000	0.000	0.000	0.000
75	C	106	TYR	0	-0.050	-0.031	57.964	0.000	0.000	0.000	0.000	0.000	0.000
76	C	107	ASP	-1	-0.810	-0.885	59.473	-0.001	-0.001	0.000	0.000	0.000	0.000
77	C	108	ILE	0	0.010	0.020	53.858	-0.001	-0.001	0.000	0.000	0.000	0.000
78	C	109	THR	0	-0.023	-0.023	54.926	0.000	0.000	0.000	0.000	0.000	0.000
79	C	110	THR	0	-0.031	-0.047	57.343	0.000	0.000	0.000	0.000	0.000	0.000
80	C	111	GLY	0	-0.018	-0.009	58.268	0.000	0.000	0.000	0.000	0.000	0.000
81	C	112	ASP	-1	-0.872	-0.949	54.240	-0.004	-0.004	0.000	0.000	0.000	0.000
82	C	113	LYS	1	0.939	0.972	57.498	-0.001	-0.001	0.000	0.000	0.000	0.000
83	C	114	ASN	0	-0.003	0.025	60.911	0.001	0.001	0.000	0.000	0.000	0.000
84	C	115	PRO	0	-0.016	-0.017	59.322	0.000	0.000	0.000	0.000	0.000	0.000
85	C	116	SER	0	-0.031	-0.027	62.609	0.001	0.001	0.000	0.000	0.000	0.000
86	C	117	LYS	1	0.962	0.988	64.356	0.005	0.005	0.000	0.000	0.000	0.000
87	C	118	LEU	0	-0.008	0.004	67.207	0.000	0.000	0.000	0.000	0.000	0.000
88	C	119	VAL	0	-0.019	-0.013	69.220	-0.001	-0.001	0.000	0.000	0.000	0.000
89	C	120	ARG	1	0.946	0.969	72.258	0.004	0.004	0.000	0.000	0.000	0.000
90	C	121	LEU	0	-0.062	-0.031	71.647	0.000	0.000	0.000	0.000	0.000	0.000
91	C	122	GLU	-1	-0.735	-0.849	75.291	-0.003	-0.003	0.000	0.000	0.000	0.000
92	C	123	THR	0	-0.105	-0.078	79.018	0.000	0.000	0.000	0.000	0.000	0.000
93	C	124	HIS	0	0.030	0.043	82.572	-0.001	-0.001	0.000	0.000	0.000	0.000
94	C	125	GLU	-1	-0.815	-0.897	85.714	-0.002	-0.002	0.000	0.000	0.000	0.000
95	C	126	TRP	0	-0.016	-0.019	89.481	0.000	0.000	0.000	0.000	0.000	0.000
96	C	127	THR	0	-0.005	-0.002	91.452	0.000	0.000	0.000	0.000	0.000	0.000
97	C	128	PRO	0	0.016	0.003	94.221	0.000	0.000	0.000	0.000	0.000	0.000
98	C	129	SER	0	-0.075	-0.043	97.456	0.000	0.000	0.000	0.000	0.000	0.000
99	C	130	TRP	0	0.035	0.033	90.253	0.000	0.000	0.000	0.000	0.000	0.000
100	C	131	ALA	0	0.037	0.010	96.008	0.000	0.000	0.000	0.000	0.000	0.000
101	C	132	ARG	1	0.839	0.899	92.551	-0.003	-0.003	0.000	0.000	0.000	0.000
102	C	133	GLY	0	-0.004	-0.001	90.735	0.000	0.000	0.000	0.000	0.000	0.000
103	C	134	TYR	0	-0.023	-0.003	89.985	0.000	0.000	0.000	0.000	0.000	0.000
104	C	135	GLN	0	0.038	0.013	82.710	0.000	0.000	0.000	0.000	0.000	0.000
105	C	136	ILE	0	-0.052	-0.021	86.655	0.000	0.000	0.000	0.000	0.000	0.000
106	C	137	THR	0	-0.018	-0.047	82.384	0.000	0.000	0.000	0.000	0.000	0.000
107	C	138	HIS	0	-0.053	-0.023	78.133	0.001	0.001	0.000	0.000	0.000	0.000
108	C	139	VAL	0	0.004	0.006	74.602	0.000	0.000	0.000	0.000	0.000	0.000
109	C	140	GLU	-1	-0.791	-0.901	73.272	-0.001	-0.001	0.000	0.000	0.000	0.000
110	C	141	LEU	0	-0.024	0.027	69.933	0.000	0.000	0.000	0.000	0.000	0.000
111	C	142	PRO	0	0.025	0.002	65.787	0.000	0.000	0.000	0.000	0.000	0.000
112	C	143	LYS	1	0.887	0.939	67.667	0.002	0.002	0.000	0.000	0.000	0.000
113	C	144	VAL	0	0.056	0.036	68.694	-0.001	-0.001	0.000	0.000	0.000	0.000
114	C	145	PHE	0	-0.010	-0.019	66.925	0.000	0.000	0.000	0.000	0.000	0.000
115	C	146	TRP	0	-0.050	-0.049	63.688	0.000	0.000	0.000	0.000	0.000	0.000
116	C	147	ASP	-1	-0.842	-0.910	67.395	-0.005	-0.005	0.000	0.000	0.000	0.000
117	C	148	HIS	0	0.015	0.024	70.288	-0.001	-0.001	0.000	0.000	0.000	0.000
118	C	149	GLN	0	-0.045	-0.036	66.804	0.001	0.001	0.000	0.000	0.000	0.000
119	C	150	ASP	-1	-0.871	-0.946	67.283	-0.006	-0.006	0.000	0.000	0.000	0.000
120	C	151	LYS	1	0.818	0.920	67.978	0.004	0.004	0.000	0.000	0.000	0.000
121	C	152	PRO	0	-0.030	-0.021	65.347	0.000	0.000	0.000	0.000	0.000	0.000
122	C	153	ALA	0	0.025	0.022	63.057	0.000	0.000	0.000	0.000	0.000	0.000
123	C	154	TYR	0	-0.004	0.013	62.594	0.000	0.000	0.000	0.000	0.000	0.000
124	C	155	GLY	0	0.007	0.013	60.694	0.000	0.000	0.000	0.000	0.000	0.000
125	C	156	GLN	0	0.046	0.010	54.669	-0.001	-0.001	0.000	0.000	0.000	0.000
126	C	157	SER	0	-0.026	-0.014	57.980	0.000	0.000	0.000	0.000	0.000	0.000
127	C	158	ARG	1	0.837	0.906	59.704	0.007	0.007	0.000	0.000	0.000	0.000
128	C	159	TYR	0	0.026	0.017	54.183	-0.001	-0.001	0.000	0.000	0.000	0.000
129	C	160	PHE	0	0.010	0.006	51.726	0.000	0.000	0.000	0.000	0.000	0.000
130	C	161	ALA	0	-0.007	0.024	56.207	0.000	0.000	0.000	0.000	0.000	0.000
131	C	162	ALA	0	-0.011	0.006	56.059	0.001	0.001	0.000	0.000	0.000	0.000
132	C	163	VAL	0	0.011	0.002	57.581	0.000	0.000	0.000	0.000	0.000	0.000
133	C	164	ARG	1	0.852	0.921	58.784	-0.008	-0.008	0.000	0.000	0.000	0.000
134	C	165	CYS	0	-0.043	-0.019	60.649	0.000	0.000	0.000	0.000	0.000	0.000
135	C	166	GLY	0	0.015	0.013	63.354	0.001	0.001	0.000	0.000	0.000	0.000
136	C	167	PHE	0	0.006	-0.018	66.349	-0.001	-0.001	0.000	0.000	0.000	0.000
137	C	168	HIS	0	0.009	0.000	69.266	0.001	0.001	0.000	0.000	0.000	0.000
138	C	169	PHE	0	0.005	-0.006	71.949	-0.001	-0.001	0.000	0.000	0.000	0.000
139	C	170	GLN	0	-0.046	-0.045	75.046	0.000	0.000	0.000	0.000	0.000	0.000
140	C	171	VAL	0	0.011	0.012	77.947	-0.001	-0.001	0.000	0.000	0.000	0.000
141	C	172	GLN	0	-0.046	-0.033	80.176	0.000	0.000	0.000	0.000	0.000	0.000
142	C	173	VAL	0	-0.001	-0.001	83.677	0.000	0.000	0.000	0.000	0.000	0.000
143	C	174	ASN	0	-0.008	-0.007	86.162	0.000	0.000	0.000	0.000	0.000	0.000
144	C	175	VAL	0	0.036	0.018	90.021	0.000	0.000	0.000	0.000	0.000	0.000
145	C	176	ASN	0	-0.012	-0.004	93.866	0.000	0.000	0.000	0.000	0.000	0.000
146	C	177	GLN	0	0.063	0.005	96.463	0.000	0.000	0.000	0.000	0.000	0.000
147	C	178	GLY	0	-0.034	0.004	98.466	0.000	0.000	0.000	0.000	0.000	0.000
148	C	179	THR	0	-0.015	-0.023	97.607	0.000	0.000	0.000	0.000	0.000	0.000
149	C	180	ALA	0	0.013	0.019	97.375	0.000	0.000	0.000	0.000	0.000	0.000
150	C	181	GLY	0	0.067	0.029	96.009	0.000	0.000	0.000	0.000	0.000	0.000
151	C	182	SER	0	-0.010	0.005	92.027	0.000	0.000	0.000	0.000	0.000	0.000
152	C	183	ALA	0	0.027	0.022	88.255	0.000	0.000	0.000	0.000	0.000	0.000
153	C	184	LEU	0	-0.026	-0.004	85.071	0.000	0.000	0.000	0.000	0.000	0.000
154	C	185	VAL	0	0.030	0.022	80.978	0.000	0.000	0.000	0.000	0.000	0.000
155	C	186	VAL	0	0.006	-0.011	80.630	0.000	0.000	0.000	0.000	0.000	0.000
156	C	187	TYR	0	-0.029	-0.023	71.384	0.000	0.000	0.000	0.000	0.000	0.000
157	C	188	GLU	-1	-0.730	-0.856	76.974	0.003	0.003	0.000	0.000	0.000	0.000
158	C	189	PRO	0	0.033	0.014	72.605	0.000	0.000	0.000	0.000	0.000	0.000
159	C	190	LYS	1	0.914	0.945	68.447	-0.003	-0.003	0.000	0.000	0.000	0.000
160	C	191	PRO	0	-0.022	-0.011	72.262	0.000	0.000	0.000	0.000	0.000	0.000
161	C	192	VAL	0	-0.010	0.009	75.313	0.000	0.000	0.000	0.000	0.000	0.000
162	C	193	VAL	0	0.030	0.014	76.108	0.000	0.000	0.000	0.000	0.000	0.000
163	C	194	THR	0	-0.050	-0.038	75.504	0.000	0.000	0.000	0.000	0.000	0.000
164	C	195	TYR	0	-0.062	-0.055	77.138	0.000	0.000	0.000	0.000	0.000	0.000
165	C	196	ASP	-1	-0.770	-0.869	81.138	0.002	0.002	0.000	0.000	0.000	0.000
166	C	197	SER	0	-0.016	-0.014	83.122	0.000	0.000	0.000	0.000	0.000	0.000
167	C	198	LYS	1	0.828	0.927	81.388	-0.003	-0.003	0.000	0.000	0.000	0.000
168	C	199	LEU	0	-0.034	-0.002	81.670	0.000	0.000	0.000	0.000	0.000	0.000
169	C	200	GLU	-1	-0.858	-0.925	86.369	0.003	0.003	0.000	0.000	0.000	0.000
170	C	201	PHE	0	0.050	0.039	87.674	0.000	0.000	0.000	0.000	0.000	0.000
171	C	202	GLY	0	-0.062	-0.061	89.364	0.000	0.000	0.000	0.000	0.000	0.000
172	C	203	ALA	0	0.002	0.007	86.754	0.000	0.000	0.000	0.000	0.000	0.000
173	C	204	PHE	0	0.016	0.011	83.258	0.000	0.000	0.000	0.000	0.000	0.000
174	C	205	THR	0	0.022	0.012	83.542	0.000	0.000	0.000	0.000	0.000	0.000
175	C	206	ASN	0	-0.087	-0.042	82.507	0.000	0.000	0.000	0.000	0.000	0.000
176	C	207	LEU	0	-0.014	0.010	78.502	0.000	0.000	0.000	0.000	0.000	0.000
177	C	208	PRO	0	-0.013	-0.016	75.421	0.000	0.000	0.000	0.000	0.000	0.000
178	C	209	HIS	0	-0.027	-0.011	78.509	-0.001	-0.001	0.000	0.000	0.000	0.000
179	C	210	VAL	0	0.029	0.006	81.381	0.000	0.000	0.000	0.000	0.000	0.000
180	C	211	LEU	0	-0.002	0.004	84.034	0.000	0.000	0.000	0.000	0.000	0.000
181	C	212	MET	0	-0.012	0.010	86.068	0.000	0.000	0.000	0.000	0.000	0.000
182	C	213	ASN	0	-0.029	-0.029	88.331	0.000	0.000	0.000	0.000	0.000	0.000
183	C	214	LEU	0	0.030	0.013	90.056	0.000	0.000	0.000	0.000	0.000	0.000
184	C	215	ALA	0	-0.012	-0.009	92.690	0.000	0.000	0.000	0.000	0.000	0.000
185	C	216	GLU	-1	-0.961	-0.969	92.396	0.003	0.003	0.000	0.000	0.000	0.000
186	C	217	THR	0	-0.049	-0.028	86.391	0.000	0.000	0.000	0.000	0.000	0.000
187	C	218	THR	0	0.001	0.002	87.445	0.000	0.000	0.000	0.000	0.000	0.000
188	C	219	GLN	0	-0.056	-0.041	79.355	-0.001	-0.001	0.000	0.000	0.000	0.000
189	C	220	ALA	0	-0.005	0.005	82.357	0.000	0.000	0.000	0.000	0.000	0.000
190	C	221	ASP	-1	-0.771	-0.854	77.387	0.002	0.002	0.000	0.000	0.000	0.000
191	C	222	LEU	0	-0.018	-0.015	76.399	0.000	0.000	0.000	0.000	0.000	0.000
192	C	223	CYS	0	-0.037	-0.010	71.699	0.000	0.000	0.000	0.000	0.000	0.000
193	C	224	ILE	0	-0.033	-0.011	70.913	0.000	0.000	0.000	0.000	0.000	0.000
194	C	225	PRO	0	0.008	0.008	67.694	0.000	0.000	0.000	0.000	0.000	0.000
195	C	226	TYR	0	-0.015	-0.025	63.166	-0.001	-0.001	0.000	0.000	0.000	0.000
196	C	227	VAL	0	-0.032	-0.022	66.391	0.001	0.001	0.000	0.000	0.000	0.000
197	C	228	ALA	0	0.010	-0.002	65.675	-0.001	-0.001	0.000	0.000	0.000	0.000
198	C	229	ASP	-1	-0.878	-0.923	66.708	0.005	0.005	0.000	0.000	0.000	0.000
199	C	230	THR	0	0.025	0.005	62.283	0.001	0.001	0.000	0.000	0.000	0.000
200	C	231	ASN	0	0.016	0.006	58.516	0.000	0.000	0.000	0.000	0.000	0.000
201	C	232	TYR	0	-0.051	-0.030	55.697	0.001	0.001	0.000	0.000	0.000	0.000
202	C	233	VAL	0	0.023	0.024	60.252	0.000	0.000	0.000	0.000	0.000	0.000
203	C	234	LYS	1	0.846	0.898	61.391	0.002	0.002	0.000	0.000	0.000	0.000
204	C	235	THR	0	-0.037	-0.036	59.835	0.001	0.001	0.000	0.000	0.000	0.000
205	C	236	ASP	-1	-0.808	-0.881	62.764	-0.005	-0.005	0.000	0.000	0.000	0.000
206	C	237	SER	0	-0.048	-0.019	65.725	0.000	0.000	0.000	0.000	0.000	0.000
207	C	238	SER	0	-0.008	-0.029	67.755	0.000	0.000	0.000	0.000	0.000	0.000
208	C	239	ASP	-1	-0.767	-0.862	67.046	0.002	0.002	0.000	0.000	0.000	0.000
209	C	240	LEU	0	-0.015	-0.007	65.794	0.000	0.000	0.000	0.000	0.000	0.000
210	C	241	GLY	0	-0.021	0.002	69.190	0.000	0.000	0.000	0.000	0.000	0.000
211	C	242	GLN	0	-0.027	-0.023	72.923	-0.001	-0.001	0.000	0.000	0.000	0.000
212	C	243	LEU	0	-0.026	0.009	75.337	0.001	0.001	0.000	0.000	0.000	0.000
213	C	244	LYS	1	0.791	0.881	77.560	-0.002	-0.002	0.000	0.000	0.000	0.000
214	C	245	VAL	0	0.014	0.004	81.335	0.000	0.000	0.000	0.000	0.000	0.000
215	C	246	TYR	0	-0.024	-0.022	83.473	0.000	0.000	0.000	0.000	0.000	0.000
216	C	247	VAL	0	-0.023	0.008	87.823	0.000	0.000	0.000	0.000	0.000	0.000
217	C	248	TRP	0	0.022	0.010	89.865	0.000	0.000	0.000	0.000	0.000	0.000
218	C	249	THR	0	-0.056	-0.057	92.433	0.000	0.000	0.000	0.000	0.000	0.000
219	C	250	PRO	0	0.018	0.006	95.179	0.000	0.000	0.000	0.000	0.000	0.000
220	C	251	LEU	0	0.001	0.006	93.635	0.000	0.000	0.000	0.000	0.000	0.000
221	C	252	SER	0	-0.025	-0.005	97.573	0.000	0.000	0.000	0.000	0.000	0.000
222	C	253	ILE	0	0.005	-0.001	97.790	0.000	0.000	0.000	0.000	0.000	0.000
223	C	254	PRO	0	-0.012	0.001	101.573	0.000	0.000	0.000	0.000	0.000	0.000
224	C	255	THR	0	-0.002	-0.024	104.293	0.000	0.000	0.000	0.000	0.000	0.000
225	C	256	GLY	0	-0.014	0.008	105.699	0.000	0.000	0.000	0.000	0.000	0.000
226	C	257	SER	0	-0.047	-0.012	100.402	0.000	0.000	0.000	0.000	0.000	0.000
227	C	258	ALA	0	0.010	0.013	97.264	0.000	0.000	0.000	0.000	0.000	0.000
228	C	259	ASN	0	-0.024	-0.019	98.418	0.000	0.000	0.000	0.000	0.000	0.000
229	C	260	GLN	0	-0.053	-0.034	93.877	0.000	0.000	0.000	0.000	0.000	0.000
230	C	261	VAL	0	-0.011	-0.010	90.817	0.000	0.000	0.000	0.000	0.000	0.000
231	C	262	ASP	-1	-0.896	-0.933	86.682	-0.002	-0.002	0.000	0.000	0.000	0.000
232	C	263	VAL	0	-0.037	-0.031	84.489	0.000	0.000	0.000	0.000	0.000	0.000
233	C	264	THR	0	-0.002	0.012	80.482	0.000	0.000	0.000	0.000	0.000	0.000
234	C	265	ILE	0	-0.009	-0.002	76.790	0.001	0.001	0.000	0.000	0.000	0.000
235	C	266	LEU	0	0.025	0.014	75.710	-0.001	-0.001	0.000	0.000	0.000	0.000
236	C	267	GLY	0	0.017	0.001	72.816	0.001	0.001	0.000	0.000	0.000	0.000
237	C	268	SER	0	-0.048	-0.019	68.070	0.000	0.000	0.000	0.000	0.000	0.000
238	C	269	LEU	0	-0.042	-0.020	64.289	0.000	0.000	0.000	0.000	0.000	0.000
239	C	270	LEU	0	0.000	0.005	65.076	0.000	0.000	0.000	0.000	0.000	0.000
240	C	271	GLN	0	-0.031	-0.018	58.356	0.001	0.001	0.000	0.000	0.000	0.000
241	C	272	LEU	0	-0.026	-0.012	59.712	0.000	0.000	0.000	0.000	0.000	0.000
242	C	273	ASP	-1	-0.775	-0.851	55.028	0.005	0.005	0.000	0.000	0.000	0.000
243	C	274	PHE	0	0.013	-0.004	55.739	0.000	0.000	0.000	0.000	0.000	0.000
244	C	275	GLN	0	-0.040	-0.018	51.304	0.000	0.000	0.000	0.000	0.000	0.000
245	C	276	ASN	0	0.009	-0.009	51.870	-0.001	-0.001	0.000	0.000	0.000	0.000
246	C	277	PRO	0	0.032	0.011	49.100	0.000	0.000	0.000	0.000	0.000	0.000
247	C	278	ARG	1	0.725	0.852	52.419	0.006	0.006	0.000	0.000	0.000	0.000
248	C	279	VAL	0	0.028	0.011	53.574	-0.001	-0.001	0.000	0.000	0.000	0.000
249	C	280	PHE	0	0.002	-0.010	55.290	0.001	0.001	0.000	0.000	0.000	0.000
250	C	281	ALA	0	-0.032	-0.023	57.957	0.000	0.000	0.000	0.000	0.000	0.000
251	C	282	GLN	0	-0.021	0.012	56.816	0.000	0.000	0.000	0.000	0.000	0.000
252	C	283	ASP	-1	-0.811	-0.871	60.184	-0.003	-0.003	0.000	0.000	0.000	0.000
253	C	284	VAL	0	0.003	-0.009	55.883	0.000	0.000	0.000	0.000	0.000	0.000
254	C	285	ASN	0	-0.008	-0.012	59.212	0.001	0.001	0.000	0.000	0.000	0.000
255	C	286	ILE	0	-0.017	0.007	56.311	0.000	0.000	0.000	0.000	0.000	0.000
256	C	287	TYR	0	-0.031	-0.040	58.785	0.001	0.001	0.000	0.000	0.000	0.000
257	C	288	ASP	-1	-0.990	-0.983	59.121	0.004	0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:32:VAL)