FMO DATABASE

FMODB ID: 3969L

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	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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2599876.416587
FMO2-HF: Nuclear repulsion	2510746.88169
FMO2-HF: Total energy	-89129.534897
FMO2-MP2: Total energy	-89388.823229

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.
-18.573	-10.084	12.363	-9.353	-11.498	-0.052

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 : 0.038 / q_NPA : 0.020

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	0.010	0.010	2.534	-2.278	2.460	2.181	-2.222	-4.697	0.000
4	A	5	VAL	0	-0.022	-0.016	4.545	0.187	0.220	-0.001	-0.008	-0.024	0.000
5	A	6	LEU	0	-0.019	-0.009	7.995	0.165	0.165	0.000	0.000	0.000	0.000
6	A	7	HIS	0	-0.035	0.020	10.775	0.024	0.024	0.000	0.000	0.000	0.000
7	A	8	VAL	0	-0.003	-0.007	14.373	0.024	0.024	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.784	-0.887	17.194	-0.202	-0.202	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.016	0.001	20.587	0.010	0.010	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.779	-0.892	23.640	-0.193	-0.193	0.000	0.000	0.000	0.000
11	A	12	GLN	0	-0.039	-0.026	25.854	0.015	0.015	0.000	0.000	0.000	0.000
12	A	13	PHE	0	0.063	0.036	27.331	0.010	0.010	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.054	0.019	29.185	0.004	0.004	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.004	-0.006	32.789	0.004	0.004	0.000	0.000	0.000	0.000
15	A	16	SER	0	0.015	-0.010	29.487	0.009	0.009	0.000	0.000	0.000	0.000
16	A	17	VAL	0	0.000	0.012	31.304	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.840	-0.896	33.640	-0.113	-0.113	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.037	-0.032	34.695	0.005	0.005	0.000	0.000	0.000	0.000
19	A	20	ARG	1	0.816	0.933	30.565	0.200	0.200	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.971	0.984	36.742	0.110	0.110	0.000	0.000	0.000	0.000
21	A	22	ARG	1	0.820	0.913	39.565	0.092	0.092	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.048	0.015	39.354	0.002	0.002	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.855	-0.923	40.409	-0.087	-0.087	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.017	-0.010	40.537	0.004	0.004	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.933	0.971	34.731	0.130	0.130	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.020	0.018	37.060	0.004	0.004	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.028	-0.006	38.088	0.008	0.008	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.026	0.006	38.835	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	30	VAL	0	0.032	0.030	37.722	0.002	0.002	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.053	-0.036	37.966	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	VAL	0	0.068	0.051	36.504	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	GLY	0	-0.025	-0.014	38.653	0.001	0.001	0.000	0.000	0.000	0.000
33	A	34	GLY	0	0.027	0.006	40.501	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	SER	0	-0.029	-0.027	40.255	0.006	0.006	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.024	0.023	37.812	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.813	-0.904	35.260	-0.091	-0.091	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.005	0.014	37.872	0.000	0.000	0.000	0.000	0.000	0.000
38	A	39	SER	0	-0.056	-0.029	41.126	0.006	0.006	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.844	-0.950	43.232	-0.070	-0.070	0.000	0.000	0.000	0.000
40	A	41	PRO	0	-0.066	-0.029	45.257	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.868	0.926	46.107	0.047	0.047	0.000	0.000	0.000	0.000
42	A	43	LYS	1	0.936	0.990	43.846	0.068	0.068	0.000	0.000	0.000	0.000
43	A	44	VAL	0	-0.031	-0.007	38.994	0.006	0.006	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.016	-0.004	36.462	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	46	THR	0	-0.034	-0.029	35.574	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	47	CYS	0	0.039	0.024	32.483	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	48	ALA	0	-0.038	0.003	33.826	0.005	0.005	0.000	0.000	0.000	0.000
48	A	49	SER	0	0.059	0.031	33.341	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	50	TYR	0	0.054	-0.007	26.451	0.003	0.003	0.000	0.000	0.000	0.000
50	A	51	GLU	-1	-0.827	-0.894	33.008	-0.086	-0.086	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.010	-0.004	36.496	0.007	0.007	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.805	0.891	28.714	0.111	0.111	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.905	-0.927	34.786	-0.046	-0.046	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.063	-0.027	37.032	0.007	0.007	0.000	0.000	0.000	0.000
55	A	56	GLY	0	-0.042	-0.023	37.744	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	VAL	0	-0.044	-0.030	37.998	0.002	0.002	0.000	0.000	0.000	0.000
57	A	58	HIS	0	0.039	-0.001	33.030	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.043	0.017	32.929	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.019	0.012	34.942	0.005	0.005	0.000	0.000	0.000	0.000
60	A	61	MET	0	-0.092	-0.007	37.195	0.006	0.006	0.000	0.000	0.000	0.000
61	A	62	PRO	0	0.030	0.000	40.243	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	63	LEU	0	0.090	0.040	42.184	0.002	0.002	0.000	0.000	0.000	0.000
63	A	64	ARG	1	0.948	0.974	44.583	0.040	0.040	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.047	-0.021	44.211	0.002	0.002	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.066	0.012	41.987	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.014	0.003	43.455	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.885	0.941	46.533	0.032	0.032	0.000	0.000	0.000	0.000
68	A	69	ARG	1	0.873	0.936	40.613	0.038	0.038	0.000	0.000	0.000	0.000
69	A	70	CYS	0	-0.008	0.021	42.305	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	PRO	0	-0.012	-0.010	44.423	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.903	-0.942	46.162	-0.044	-0.044	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.030	-0.009	42.401	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	THR	0	-0.027	-0.003	42.956	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	PHE	0	-0.043	-0.032	42.380	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.028	-0.013	39.731	0.001	0.001	0.000	0.000	0.000	0.000
76	A	77	PRO	0	-0.026	-0.025	41.892	0.000	0.000	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.002	-0.007	38.028	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	79	ASP	-1	-0.884	-0.944	38.565	-0.116	-0.116	0.000	0.000	0.000	0.000
79	A	80	PRO	0	0.000	-0.024	36.207	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.041	0.031	35.601	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	82	ALA	0	0.042	0.040	36.172	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.115	-0.105	32.438	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.884	-0.951	31.353	-0.190	-0.190	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.947	-0.956	31.107	-0.189	-0.189	0.000	0.000	0.000	0.000
85	A	86	ALA	0	-0.065	-0.046	30.663	-0.016	-0.016	0.000	0.000	0.000	0.000
86	A	87	SER	0	-0.050	-0.035	26.505	-0.020	-0.020	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.883	-0.942	26.329	-0.247	-0.247	0.000	0.000	0.000	0.000
88	A	89	GLN	0	-0.029	0.004	26.809	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.003	-0.003	22.795	-0.027	-0.027	0.000	0.000	0.000	0.000
90	A	91	MET	0	-0.004	-0.005	22.050	-0.062	-0.062	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.024	-0.010	22.097	-0.044	-0.044	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.024	0.002	22.328	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.059	-0.028	17.736	-0.058	-0.058	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.921	0.957	18.067	0.379	0.379	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.913	-0.958	19.184	-0.517	-0.517	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.108	-0.042	15.573	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.035	-0.015	15.674	-0.100	-0.100	0.000	0.000	0.000	0.000
98	A	99	HIS	0	-0.026	-0.001	10.517	-0.212	-0.212	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.064	-0.032	11.637	0.178	0.178	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.019	-0.010	13.925	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.783	-0.898	16.501	-0.344	-0.344	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.012	0.001	18.280	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	104	TRP	0	-0.088	-0.050	19.003	0.056	0.056	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.011	-0.005	22.795	0.007	0.007	0.000	0.000	0.000	0.000
105	A	106	TRP	0	0.003	-0.018	25.551	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.919	-0.960	24.642	-0.226	-0.226	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.794	-0.867	20.255	-0.244	-0.244	0.000	0.000	0.000	0.000
108	A	109	ALA	0	-0.001	0.000	18.119	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	TYR	0	-0.032	-0.005	13.628	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	111	LEU	0	0.016	-0.005	10.853	0.022	0.022	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.021	-0.001	9.081	-0.043	-0.043	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.029	0.000	7.162	0.187	0.187	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.936	-0.970	3.159	-8.958	-8.140	0.039	-0.454	-0.402	-0.004
114	A	115	LEU	0	-0.018	-0.034	3.262	0.943	2.341	0.009	-0.588	-0.819	0.000
115	A	116	PRO	0	-0.008	0.002	1.863	-8.847	-11.710	9.023	-3.559	-2.601	-0.035
116	A	117	ASP	-1	-0.922	-0.975	2.554	0.761	4.994	1.105	-2.575	-2.763	-0.013
117	A	118	GLU	-1	-0.977	-0.976	3.454	0.865	0.997	0.007	0.053	-0.192	0.000
118	A	119	SER	0	-0.046	-0.022	5.782	-0.049	-0.049	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.788	-0.897	5.704	-0.661	-0.661	0.000	0.000	0.000	0.000
120	A	121	PRO	0	-0.031	-0.020	5.348	-0.189	-0.189	0.000	0.000	0.000	0.000
121	A	122	VAL	0	-0.001	-0.005	8.054	0.075	0.075	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.874	-0.927	11.087	-0.653	-0.653	0.000	0.000	0.000	0.000
123	A	124	VAL	0	-0.066	-0.035	9.349	0.051	0.051	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.006	-0.005	12.044	0.110	0.110	0.000	0.000	0.000	0.000
125	A	126	GLU	-1	-0.919	-0.969	13.719	-0.317	-0.317	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.918	0.961	12.450	1.102	1.102	0.000	0.000	0.000	0.000
127	A	128	ILE	0	0.013	0.021	13.581	0.060	0.060	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.859	0.914	17.503	0.365	0.365	0.000	0.000	0.000	0.000
129	A	130	THR	0	-0.034	-0.010	19.856	0.057	0.057	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.006	0.005	19.958	0.035	0.035	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.037	0.019	20.918	0.033	0.033	0.000	0.000	0.000	0.000
132	A	133	ALA	0	-0.017	0.014	23.419	0.034	0.034	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.070	-0.040	25.341	0.027	0.027	0.000	0.000	0.000	0.000
134	A	135	GLU	-1	-0.930	-0.963	25.876	-0.280	-0.280	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.049	-0.037	26.622	0.021	0.021	0.000	0.000	0.000	0.000
136	A	137	GLY	0	-0.014	-0.011	28.735	0.019	0.019	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.077	-0.036	26.555	0.018	0.018	0.000	0.000	0.000	0.000
138	A	139	SER	0	0.029	0.018	24.741	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	140	CYS	0	-0.009	0.005	20.036	0.003	0.003	0.000	0.000	0.000	0.000
140	A	141	SER	0	-0.012	-0.002	19.467	0.013	0.013	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.001	-0.011	13.064	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.027	0.029	13.806	0.038	0.038	0.000	0.000	0.000	0.000
143	A	144	ILE	0	-0.013	-0.015	7.692	-0.102	-0.102	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.057	-0.040	7.810	0.254	0.254	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.790	-0.903	5.158	0.200	0.200	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.040	-0.019	6.648	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.883	0.946	10.223	0.340	0.340	0.000	0.000	0.000	0.000
148	A	149	GLN	0	0.015	0.012	13.216	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.834	0.922	9.485	-0.441	-0.441	0.000	0.000	0.000	0.000
150	A	151	ALA	0	0.027	0.023	10.843	0.013	0.013	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.917	0.970	12.543	0.193	0.193	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.058	-0.034	16.089	0.018	0.018	0.000	0.000	0.000	0.000
153	A	154	ALA	0	-0.054	-0.021	13.223	0.016	0.016	0.000	0.000	0.000	0.000
154	A	155	THR	0	0.020	-0.062	15.287	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	GLY	0	-0.055	-0.015	17.270	0.005	0.005	0.000	0.000	0.000	0.000
156	A	157	PHE	0	-0.082	-0.045	17.555	0.024	0.024	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.016	0.008	16.979	0.006	0.006	0.000	0.000	0.000	0.000
158	A	159	LYS	1	0.709	0.898	19.080	0.204	0.204	0.000	0.000	0.000	0.000
159	A	160	PRO	0	-0.037	-0.031	22.499	0.019	0.019	0.000	0.000	0.000	0.000
160	A	161	ALA	0	-0.013	-0.032	22.805	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.026	0.029	20.020	0.002	0.002	0.000	0.000	0.000	0.000
162	A	163	ILE	0	0.002	-0.012	13.726	-0.037	-0.037	0.000	0.000	0.000	0.000
163	A	164	TYR	0	-0.018	-0.013	14.507	0.066	0.066	0.000	0.000	0.000	0.000
164	A	165	VAL	0	0.057	0.040	8.552	-0.066	-0.066	0.000	0.000	0.000	0.000
165	A	166	LEU	0	-0.007	0.003	10.803	0.116	0.116	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.043	0.020	6.419	0.030	0.030	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.822	-0.938	9.034	0.661	0.661	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.067	-0.013	10.024	-0.083	-0.083	0.000	0.000	0.000	0.000
169	A	170	ASN	0	0.014	-0.009	11.830	-0.017	-0.017	0.000	0.000	0.000	0.000
170	A	171	TRP	0	0.029	0.018	13.252	-0.090	-0.090	0.000	0.000	0.000	0.000
171	A	172	MET	0	0.033	0.010	14.882	-0.068	-0.068	0.000	0.000	0.000	0.000
172	A	173	THR	0	-0.004	0.003	17.561	-0.028	-0.028	0.000	0.000	0.000	0.000
173	A	174	VAL	0	-0.006	0.010	16.579	-0.034	-0.034	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.022	-0.008	17.848	-0.047	-0.047	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.005	0.010	20.504	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.879	-0.933	22.603	0.141	0.141	0.000	0.000	0.000	0.000
177	A	178	ARG	1	0.828	0.899	22.097	-0.087	-0.087	0.000	0.000	0.000	0.000
178	A	179	PRO	0	0.027	0.023	25.830	0.012	0.012	0.000	0.000	0.000	0.000
179	A	180	PRO	0	0.030	-0.012	25.311	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.954	-0.994	24.775	0.017	0.017	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.011	0.025	23.123	-0.014	-0.014	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.032	-0.008	19.493	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	184	TRP	0	0.067	0.035	18.674	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	185	GLY	0	0.016	0.003	20.166	0.007	0.007	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.056	-0.021	22.588	0.008	0.008	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.061	0.035	25.216	-0.005	-0.005	0.000	0.000	0.000	0.000
187	A	188	PRO	0	0.073	-0.001	28.374	0.011	0.011	0.000	0.000	0.000	0.000
188	A	189	LYS	1	0.922	0.951	31.618	0.022	0.022	0.000	0.000	0.000	0.000
189	A	190	THR	0	0.028	0.015	28.353	0.002	0.002	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.027	0.032	28.737	0.008	0.008	0.000	0.000	0.000	0.000
191	A	192	LYS	1	0.959	0.983	31.045	-0.008	-0.008	0.000	0.000	0.000	0.000
192	A	193	LYS	1	0.851	0.938	33.408	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	194	LEU	0	0.044	0.007	28.096	0.002	0.002	0.000	0.000	0.000	0.000
194	A	195	ALA	0	0.047	0.042	32.506	0.006	0.006	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.076	-0.031	34.678	0.003	0.003	0.000	0.000	0.000	0.000
196	A	197	MET	0	-0.098	-0.048	33.408	0.002	0.002	0.000	0.000	0.000	0.000
197	A	198	GLY	0	-0.008	0.004	35.207	0.006	0.006	0.000	0.000	0.000	0.000
198	A	199	ILE	0	-0.022	-0.005	28.727	0.006	0.006	0.000	0.000	0.000	0.000
199	A	200	THR	0	-0.021	-0.037	30.964	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	201	THR	0	0.038	0.035	26.710	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	202	VAL	0	-0.005	-0.002	20.661	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.045	0.012	22.963	0.018	0.018	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.904	-0.942	23.978	0.151	0.151	0.000	0.000	0.000	0.000
204	A	205	LEU	0	-0.041	-0.013	24.095	0.002	0.002	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.028	-0.018	20.795	0.006	0.006	0.000	0.000	0.000	0.000
206	A	207	VAL	0	-0.076	-0.039	22.643	0.026	0.026	0.000	0.000	0.000	0.000
207	A	208	THR	0	-0.029	-0.018	24.960	-0.014	-0.014	0.000	0.000	0.000	0.000
208	A	209	ASP	-1	-0.856	-0.919	26.704	0.162	0.162	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.048	0.002	25.792	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.056	-0.037	28.102	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.049	0.031	31.255	-0.012	-0.012	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.000	0.006	26.333	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.043	-0.027	28.697	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	215	THR	0	-0.062	-0.005	30.995	-0.012	-0.012	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.020	0.020	32.978	-0.008	-0.008	0.000	0.000	0.000	0.000
216	A	217	PHE	0	-0.054	-0.061	30.085	-0.013	-0.013	0.000	0.000	0.000	0.000
217	A	218	GLY	0	0.048	0.040	31.346	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	219	PRO	0	0.016	-0.024	30.083	0.007	0.007	0.000	0.000	0.000	0.000
219	A	220	SER	0	0.040	0.015	25.982	0.011	0.011	0.000	0.000	0.000	0.000
220	A	221	THR	0	0.044	0.024	25.314	0.005	0.005	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.004	0.002	25.820	0.005	0.005	0.000	0.000	0.000	0.000
222	A	223	LEU	0	0.010	-0.009	23.050	0.011	0.011	0.000	0.000	0.000	0.000
223	A	224	TRP	0	0.029	0.017	17.346	0.032	0.032	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.007	-0.006	21.086	0.004	0.004	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.011	0.006	21.704	0.010	0.010	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.019	-0.014	16.492	0.029	0.029	0.000	0.000	0.000	0.000
227	A	228	LEU	0	-0.004	0.009	17.000	0.023	0.023	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.025	0.013	17.867	0.009	0.009	0.000	0.000	0.000	0.000
229	A	230	LYS	1	0.889	0.942	16.329	-0.307	-0.307	0.000	0.000	0.000	0.000
230	A	231	GLY	0	-0.005	0.016	14.119	0.069	0.069	0.000	0.000	0.000	0.000
231	A	232	GLY	0	0.020	0.006	12.688	0.016	0.016	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.005	-0.019	13.453	-0.047	-0.047	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.913	-0.951	13.585	-0.074	-0.074	0.000	0.000	0.000	0.000
234	A	235	THR	0	-0.008	-0.024	9.695	-0.062	-0.062	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.936	-0.956	10.500	-0.688	-0.688	0.000	0.000	0.000	0.000
236	A	237	VAL	0	-0.064	-0.028	11.088	0.053	0.053	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.045	-0.034	13.847	0.089	0.089	0.000	0.000	0.000	0.000
238	A	239	SER	0	0.035	0.058	16.398	0.048	0.048	0.000	0.000	0.000	0.000

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