FMO DATABASE

FMODB ID: LZ1Z9

Calculation Name: 4DEZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DEZ

Chain ID: A

ChEMBL ID:

UniProt ID: A0QR77

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2600316.042792
FMO2-HF: Nuclear repulsion	2511185.370661
FMO2-HF: Total energy	-89130.672132
FMO2-MP2: Total energy	-89389.937204

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:THR)

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

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.
-38.579	-45.17	37.828	-16.082	-15.155	-0.123

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.050 / q_NPA : -0.058

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	TRP	0	-0.005	0.000	2.459	-2.050	1.449	3.834	-2.054	-5.279	-0.005
4	A	5	VAL	0	-0.019	-0.013	4.606	0.238	0.271	-0.001	-0.008	-0.024	0.000
5	A	6	LEU	0	-0.017	-0.007	8.006	0.010	0.010	0.000	0.000	0.000	0.000
6	A	7	HIS	0	-0.029	-0.009	10.830	0.044	0.044	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.003	-0.007	14.418	-0.020	-0.020	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.798	-0.901	17.251	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.022	0.003	20.634	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.811	-0.893	23.713	-0.106	-0.106	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.008	-0.005	25.898	0.009	0.009	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.068	0.039	27.376	0.001	0.001	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.057	0.021	29.238	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.004	-0.011	32.844	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.011	-0.007	29.627	0.000	0.000	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.001	0.009	31.376	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.777	-0.858	33.706	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.012	-0.021	34.394	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.799	0.927	30.813	0.089	0.089	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.871	0.915	36.813	0.041	0.041	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.818	0.909	39.633	0.043	0.043	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.050	0.008	39.413	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.860	-0.916	40.473	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.002	-0.006	40.661	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.905	0.958	35.246	0.076	0.076	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.022	0.018	37.103	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.038	-0.007	38.126	0.006	0.006	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.020	0.002	38.872	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.018	0.021	37.860	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.056	-0.035	38.001	0.001	0.001	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.037	0.036	36.518	0.001	0.001	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.005	-0.004	38.692	0.003	0.003	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.022	0.007	40.499	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.017	-0.018	40.342	0.001	0.001	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.020	0.018	37.877	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.810	-0.900	35.195	0.016	0.016	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.004	0.006	37.940	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.058	-0.032	41.076	0.000	0.000	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.777	-0.890	43.221	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.073	-0.035	45.350	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.864	0.924	46.143	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.879	0.937	43.874	0.009	0.009	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.038	-0.015	39.234	0.001	0.001	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.005	-0.006	36.592	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.015	-0.018	35.629	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	CYS	0	0.027	0.026	32.668	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.037	0.003	33.854	0.000	0.000	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.044	0.002	33.370	0.000	0.000	0.000	0.000	0.000	0.000
49	A	50	TYR	0	0.045	-0.013	26.300	0.008	0.008	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.801	-0.869	33.031	-0.049	-0.049	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.014	0.000	36.518	0.004	0.004	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.805	0.897	28.948	0.037	0.037	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.901	-0.924	35.054	-0.027	-0.027	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.058	-0.028	37.037	0.003	0.003	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.020	-0.012	37.743	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.049	-0.027	38.134	0.004	0.004	0.000	0.000	0.000	0.000
57	A	58	HIS	0	0.052	0.001	32.837	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.032	0.015	32.898	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.021	0.014	34.962	0.004	0.004	0.000	0.000	0.000	0.000
60	A	61	MET	0	-0.084	-0.012	37.213	0.002	0.002	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.028	-0.005	40.257	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.078	0.041	41.924	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.942	0.974	44.609	0.001	0.001	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.045	-0.023	44.283	0.000	0.000	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.061	0.026	41.961	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.022	0.005	43.472	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.881	0.940	46.554	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.847	0.916	40.027	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	70	CYS	0	-0.020	0.009	42.309	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	PRO	0	-0.008	-0.009	44.440	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.924	-0.950	46.049	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.021	-0.001	42.372	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.024	-0.002	42.996	0.001	0.001	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.043	-0.034	42.421	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.014	-0.003	39.951	0.000	0.000	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.019	-0.025	41.940	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.024	-0.010	38.789	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.874	-0.944	38.608	-0.032	-0.032	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.004	-0.027	36.271	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.045	0.045	35.671	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.032	0.030	36.251	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.086	-0.075	32.527	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.831	-0.904	31.427	-0.034	-0.034	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.963	-0.970	31.188	-0.068	-0.068	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.043	-0.036	30.795	-0.008	-0.008	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.051	-0.035	26.601	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.901	-0.948	26.413	-0.060	-0.060	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.018	0.003	26.903	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.014	0.001	22.798	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	91	MET	0	-0.016	-0.007	22.206	-0.024	-0.024	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.022	-0.007	22.194	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.010	-0.002	22.608	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.044	-0.022	17.487	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.909	0.950	18.172	0.042	0.042	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.912	-0.955	19.121	-0.167	-0.167	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.100	-0.036	15.912	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.039	-0.018	15.558	-0.061	-0.061	0.000	0.000	0.000	0.000
98	A	99	HIS	0	-0.021	0.002	10.068	0.008	0.008	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.042	-0.021	11.955	0.057	0.057	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.007	-0.013	14.017	-0.046	-0.046	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.779	-0.869	16.323	0.111	0.111	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.015	-0.006	18.350	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	104	TRP	0	-0.086	-0.053	19.337	0.024	0.024	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.015	-0.006	22.848	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	106	TRP	0	-0.028	-0.050	25.614	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.888	-0.944	24.700	-0.054	-0.054	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.775	-0.843	20.240	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	109	ALA	0	0.004	0.002	18.215	0.010	0.010	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.016	0.005	13.877	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.012	-0.006	11.036	0.021	0.021	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.015	0.003	9.161	-0.036	-0.036	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.031	0.004	7.302	0.059	0.059	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.807	-0.877	4.650	1.664	1.800	-0.001	-0.060	-0.075	0.000
114	A	115	LEU	0	-0.028	-0.035	3.162	0.015	1.396	0.009	-0.573	-0.816	0.001
115	A	116	PRO	0	0.002	0.007	1.855	-8.047	-11.484	9.434	-3.444	-2.553	-0.032
116	A	117	ASP	-1	-0.837	-0.909	1.642	-31.321	-39.722	24.548	-9.934	-6.213	-0.087
117	A	118	GLU	-1	-1.002	-0.991	3.594	0.496	0.694	0.005	-0.009	-0.195	0.000
118	A	119	SER	0	-0.049	-0.023	5.981	0.621	0.621	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.806	-0.898	5.765	-1.230	-1.230	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.009	-0.015	5.343	0.096	0.096	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.004	-0.009	8.118	0.211	0.211	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.804	-0.878	11.203	-0.810	-0.810	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.059	-0.038	9.527	0.102	0.102	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.013	0.004	12.114	0.128	0.128	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.918	-0.965	13.791	-0.364	-0.364	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.819	0.912	12.201	0.907	0.907	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.024	0.024	13.673	0.059	0.059	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.849	0.922	17.591	0.273	0.273	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.047	-0.027	19.931	0.042	0.042	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.003	0.007	20.458	0.027	0.027	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.038	0.017	21.010	0.027	0.027	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.017	0.009	23.506	0.024	0.024	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.067	-0.040	25.428	0.018	0.018	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.925	-0.956	25.912	-0.149	-0.149	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.065	-0.038	26.543	0.019	0.019	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.006	0.001	28.812	0.014	0.014	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.075	-0.035	26.661	0.008	0.008	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.005	-0.014	24.693	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	140	CYS	0	-0.016	0.001	20.681	0.005	0.005	0.000	0.000	0.000	0.000
140	A	141	SER	0	0.009	0.001	19.505	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.014	-0.018	13.125	0.003	0.003	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.047	0.042	13.825	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.024	-0.026	7.511	-0.033	-0.033	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.043	-0.044	7.847	0.143	0.143	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.785	-0.885	5.264	0.631	0.631	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.056	-0.035	6.620	0.040	0.040	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.873	0.921	10.209	-0.236	-0.236	0.000	0.000	0.000	0.000
148	A	149	GLN	0	-0.006	-0.012	13.222	-0.023	-0.023	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.790	0.882	9.457	-0.655	-0.655	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.030	0.022	10.790	-0.036	-0.036	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.850	0.925	12.541	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.060	-0.036	16.075	-0.013	-0.013	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.044	-0.021	13.245	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.033	-0.028	15.273	-0.032	-0.032	0.000	0.000	0.000	0.000
155	A	156	GLY	0	-0.045	-0.010	17.279	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	157	PHE	0	-0.084	-0.048	17.732	0.006	0.006	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.028	0.003	17.006	-0.011	-0.011	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.720	0.908	19.089	0.077	0.077	0.000	0.000	0.000	0.000
159	A	160	PRO	0	-0.044	-0.032	22.514	0.008	0.008	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.001	-0.029	22.806	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.036	0.033	20.048	-0.012	-0.012	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.008	-0.017	13.724	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.010	-0.008	14.515	0.030	0.030	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.048	0.030	8.420	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.014	0.012	10.783	0.053	0.053	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.047	0.027	6.340	0.063	0.063	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.790	-0.895	8.779	0.681	0.681	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.071	-0.019	9.924	-0.089	-0.089	0.000	0.000	0.000	0.000
169	A	170	ASN	0	0.009	-0.011	11.728	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	171	TRP	0	0.037	0.029	13.174	-0.053	-0.053	0.000	0.000	0.000	0.000
171	A	172	MET	0	0.030	0.009	14.805	-0.049	-0.049	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.002	0.000	17.477	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.011	0.021	16.744	-0.025	-0.025	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.004	0.002	17.899	-0.033	-0.033	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.008	0.009	20.437	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.898	-0.945	22.524	0.097	0.097	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.824	0.902	21.779	-0.075	-0.075	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.020	0.015	25.769	0.011	0.011	0.000	0.000	0.000	0.000
179	A	180	PRO	0	0.033	-0.011	25.180	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.896	-0.942	24.724	0.078	0.078	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.025	0.011	23.166	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.032	-0.008	19.421	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	TRP	0	0.066	0.035	18.646	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.020	0.005	20.136	0.022	0.022	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.065	-0.029	22.564	0.002	0.002	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.057	0.037	25.179	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	188	PRO	0	0.067	0.003	28.344	0.004	0.004	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.923	0.961	31.584	-0.057	-0.057	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.021	0.012	28.162	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.030	-0.004	28.420	0.002	0.002	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.913	0.965	30.950	-0.056	-0.056	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.851	0.927	33.470	-0.099	-0.099	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.032	0.006	27.887	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.050	0.040	32.399	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.071	-0.029	34.567	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	197	MET	0	-0.100	-0.050	32.728	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.005	0.005	35.085	0.004	0.004	0.000	0.000	0.000	0.000
198	A	199	ILE	0	-0.023	-0.007	28.574	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.005	-0.027	30.844	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.011	-0.016	26.716	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.002	0.000	20.527	0.009	0.009	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.058	0.017	22.827	0.021	0.021	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.884	-0.909	23.843	0.131	0.131	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.026	-0.010	24.060	0.005	0.005	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.022	-0.009	20.655	0.013	0.013	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.051	-0.029	22.514	0.026	0.026	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.026	-0.008	24.825	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.830	-0.895	26.581	0.180	0.180	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.043	0.000	25.604	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.062	-0.041	27.992	-0.009	-0.009	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.044	0.025	31.200	-0.009	-0.009	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.006	0.009	26.240	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.034	-0.023	28.644	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.077	-0.024	30.902	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.012	0.023	32.840	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	217	PHE	0	-0.048	-0.043	30.001	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.049	0.043	31.271	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.017	-0.026	30.002	0.008	0.008	0.000	0.000	0.000	0.000
219	A	220	SER	0	0.046	0.021	26.081	0.008	0.008	0.000	0.000	0.000	0.000
220	A	221	THR	0	0.031	0.011	25.241	0.016	0.016	0.000	0.000	0.000	0.000
221	A	222	GLY	0	-0.001	0.002	25.736	0.004	0.004	0.000	0.000	0.000	0.000
222	A	223	LEU	0	0.016	-0.004	22.980	0.006	0.006	0.000	0.000	0.000	0.000
223	A	224	TRP	0	0.013	0.011	17.445	0.025	0.025	0.000	0.000	0.000	0.000
224	A	225	LEU	0	0.000	-0.002	20.999	0.008	0.008	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.020	0.003	21.641	0.006	0.006	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.013	-0.013	16.463	0.019	0.019	0.000	0.000	0.000	0.000
227	A	228	LEU	0	0.020	0.017	16.896	0.023	0.023	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.007	0.005	17.762	0.003	0.003	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.841	0.917	16.225	-0.326	-0.326	0.000	0.000	0.000	0.000
230	A	231	GLY	0	-0.022	-0.002	14.022	0.049	0.049	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.038	0.017	12.595	0.052	0.052	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.005	-0.019	13.380	-0.075	-0.075	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.888	-0.932	13.536	0.333	0.333	0.000	0.000	0.000	0.000
234	A	235	THR	0	-0.011	-0.027	9.757	-0.064	-0.064	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.920	-0.950	10.526	0.320	0.320	0.000	0.000	0.000	0.000
236	A	237	VAL	0	-0.020	-0.004	11.290	-0.047	-0.047	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.072	-0.035	13.902	-0.008	-0.008	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.023	0.033	16.465	-0.010	-0.010	0.000	0.000	0.000	0.000

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