FMO DATABASE

FMODB ID: 17J3Z

Calculation Name: 1EIA-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1EIA

Chain ID: A

ChEMBL ID:

UniProt ID: P69732

Base Structure: X-ray

Registration Date: 2023-06-21

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

DOI:

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	206
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2185564.940976
FMO2-HF: Nuclear repulsion	2102212.275314
FMO2-HF: Total energy	-83352.665662
FMO2-MP2: Total energy	-83592.981931

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:16:THR)

Summations of interaction energy for fragment #1(A:16: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.
-6.013	-2.795	0.288	-1.656	-1.849	-0.009

Interaction energy analysis for fragmet #1(A:16:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.033 / q_NPA : -0.029

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	18	ARG	1	0.935	0.959	2.712	-3.836	-1.250	0.264	-1.535	-1.314	-0.009
4	A	19	GLY	0	-0.002	-0.001	5.463	0.517	0.517	0.000	0.000	0.000	0.000
5	A	20	TYR	0	-0.013	-0.011	4.134	0.471	0.759	-0.001	-0.028	-0.258	0.000
6	A	21	THR	0	0.074	0.036	6.247	-0.183	-0.183	0.000	0.000	0.000	0.000
7	A	22	THR	0	0.050	0.029	9.053	0.045	0.045	0.000	0.000	0.000	0.000
8	A	23	TRP	0	-0.070	0.000	8.208	-0.137	-0.137	0.000	0.000	0.000	0.000
9	A	24	VAL	0	0.036	0.004	8.801	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	25	ASN	0	0.057	0.016	11.587	-0.084	-0.084	0.000	0.000	0.000	0.000
11	A	26	THR	0	-0.034	-0.047	14.302	-0.058	-0.058	0.000	0.000	0.000	0.000
12	A	27	ILE	0	-0.062	-0.019	12.108	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	28	GLN	0	-0.022	-0.009	15.640	0.019	0.019	0.000	0.000	0.000	0.000
14	A	29	THR	0	-0.057	-0.002	17.565	-0.042	-0.042	0.000	0.000	0.000	0.000
15	A	30	ASN	0	-0.001	-0.024	20.196	0.041	0.041	0.000	0.000	0.000	0.000
16	A	31	GLY	0	0.047	0.019	18.189	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	32	LEU	0	0.070	0.092	14.613	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	33	LEU	0	-0.045	-0.018	17.319	-0.031	-0.031	0.000	0.000	0.000	0.000
19	A	34	ASN	0	0.009	-0.003	19.873	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	35	GLU	-1	-0.854	-0.933	20.134	0.085	0.085	0.000	0.000	0.000	0.000
21	A	36	ALA	0	-0.014	0.012	19.556	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	37	SER	0	-0.046	-0.088	15.861	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	38	GLN	0	0.044	0.030	16.118	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	39	ASN	0	0.007	-0.011	17.782	-0.029	-0.029	0.000	0.000	0.000	0.000
25	A	40	LEU	0	-0.056	-0.012	12.927	-0.049	-0.049	0.000	0.000	0.000	0.000
26	A	41	PHE	0	0.034	0.009	11.296	-0.082	-0.082	0.000	0.000	0.000	0.000
27	A	42	GLY	0	0.000	0.050	14.167	-0.086	-0.086	0.000	0.000	0.000	0.000
28	A	43	ILE	0	-0.012	-0.013	15.118	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	44	LEU	0	-0.011	-0.015	9.701	-0.089	-0.089	0.000	0.000	0.000	0.000
30	A	45	SER	0	-0.057	-0.077	11.512	-0.175	-0.175	0.000	0.000	0.000	0.000
31	A	46	VAL	0	-0.037	-0.014	12.575	0.037	0.037	0.000	0.000	0.000	0.000
32	A	47	ASP	-1	-0.922	-0.978	13.133	-0.680	-0.680	0.000	0.000	0.000	0.000
33	A	48	CYS	0	-0.101	-0.014	9.226	-0.178	-0.178	0.000	0.000	0.000	0.000
34	A	49	THR	0	0.075	0.035	8.585	0.191	0.191	0.000	0.000	0.000	0.000
35	A	50	SER	0	0.027	-0.027	10.317	0.026	0.026	0.000	0.000	0.000	0.000
36	A	51	GLU	-1	-0.884	-0.929	6.249	0.772	0.772	0.000	0.000	0.000	0.000
37	A	52	GLU	-1	-0.855	-0.929	5.461	-2.767	-2.767	0.000	0.000	0.000	0.000
38	A	53	MET	0	-0.009	-0.006	6.662	-0.017	-0.017	0.000	0.000	0.000	0.000
39	A	54	ASN	0	0.055	0.042	8.993	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	55	ALA	0	0.039	0.025	3.328	0.000	0.264	0.026	-0.084	-0.207	0.000
41	A	56	PHE	0	-0.022	-0.020	5.428	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	57	LEU	0	-0.003	-0.004	7.180	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	58	ASP	-1	-0.965	-0.995	6.647	1.660	1.660	0.000	0.000	0.000	0.000
44	A	59	VAL	0	-0.053	-0.018	4.460	-0.104	-0.024	-0.001	-0.009	-0.070	0.000
45	A	60	VAL	0	-0.067	-0.016	7.418	-0.230	-0.230	0.000	0.000	0.000	0.000
46	A	61	PRO	0	0.036	0.007	10.951	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	62	GLY	0	0.034	0.027	13.231	0.002	0.002	0.000	0.000	0.000	0.000
48	A	63	GLN	0	-0.036	0.002	16.245	-0.088	-0.088	0.000	0.000	0.000	0.000
49	A	64	ALA	0	0.028	0.011	18.076	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	65	GLY	0	0.024	0.009	18.977	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	66	GLN	0	0.068	0.034	19.497	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	67	LYS	1	0.941	0.960	11.866	-0.938	-0.938	0.000	0.000	0.000	0.000
53	A	68	GLN	0	0.014	0.010	17.434	0.050	0.050	0.000	0.000	0.000	0.000
54	A	69	ILE	0	-0.009	0.024	20.010	-0.024	-0.024	0.000	0.000	0.000	0.000
55	A	70	LEU	0	-0.031	-0.017	15.163	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	71	LEU	0	0.009	-0.020	14.262	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	72	ASP	-1	-0.825	-0.904	18.212	0.257	0.257	0.000	0.000	0.000	0.000
58	A	73	ALA	0	-0.087	-0.039	21.308	-0.031	-0.031	0.000	0.000	0.000	0.000
59	A	74	ILE	0	-0.001	-0.023	16.086	-0.028	-0.028	0.000	0.000	0.000	0.000
60	A	75	ASP	-1	-0.794	-0.884	20.228	0.287	0.287	0.000	0.000	0.000	0.000
61	A	76	LYS	1	0.914	0.979	22.119	-0.177	-0.177	0.000	0.000	0.000	0.000
62	A	77	ILE	0	-0.070	-0.028	22.127	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	78	ALA	0	-0.003	-0.009	21.301	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	79	ASP	-1	-0.877	-0.945	23.406	0.153	0.153	0.000	0.000	0.000	0.000
65	A	80	ASP	-1	-0.931	-0.937	26.514	0.057	0.057	0.000	0.000	0.000	0.000
66	A	81	TRP	0	-0.047	-0.041	25.259	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	82	ASP	-1	-0.749	-0.898	25.779	0.099	0.099	0.000	0.000	0.000	0.000
68	A	83	ASN	0	-0.059	-0.023	28.275	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	84	ARG	1	0.788	0.885	30.495	-0.064	-0.064	0.000	0.000	0.000	0.000
70	A	85	HIS	1	0.798	0.900	28.737	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	86	PRO	0	0.044	0.046	29.624	0.004	0.004	0.000	0.000	0.000	0.000
72	A	87	LEU	0	-0.015	-0.026	27.330	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	88	PRO	0	0.022	0.017	29.787	0.005	0.005	0.000	0.000	0.000	0.000
74	A	89	ASN	0	-0.016	-0.020	31.587	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	90	ALA	0	0.000	0.020	26.384	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	91	PRO	0	-0.012	-0.002	24.391	0.011	0.011	0.000	0.000	0.000	0.000
77	A	92	LEU	0	0.043	0.006	22.245	0.008	0.008	0.000	0.000	0.000	0.000
78	A	93	VAL	0	0.001	-0.005	19.195	0.034	0.034	0.000	0.000	0.000	0.000
79	A	94	ALA	0	-0.031	-0.001	18.967	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	95	PRO	0	0.004	0.002	20.843	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	96	PRO	0	0.030	0.014	20.964	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	97	GLN	0	0.022	0.008	22.007	-0.018	-0.018	0.000	0.000	0.000	0.000
83	A	98	GLY	0	0.027	0.020	25.198	0.013	0.013	0.000	0.000	0.000	0.000
84	A	99	PRO	0	-0.002	-0.003	24.690	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	100	ILE	0	0.026	0.025	19.326	0.014	0.014	0.000	0.000	0.000	0.000
86	A	101	PRO	0	-0.007	0.004	23.484	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	102	MET	0	0.044	0.013	22.127	0.008	0.008	0.000	0.000	0.000	0.000
88	A	103	THR	0	0.037	0.022	23.176	0.007	0.007	0.000	0.000	0.000	0.000
89	A	104	ALA	0	0.088	0.035	21.947	0.003	0.003	0.000	0.000	0.000	0.000
90	A	105	ARG	1	0.857	0.923	19.338	-0.201	-0.201	0.000	0.000	0.000	0.000
91	A	106	PHE	0	-0.014	-0.020	18.126	0.033	0.033	0.000	0.000	0.000	0.000
92	A	107	ILE	0	0.024	0.043	17.395	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	108	ARG	1	0.840	0.924	15.473	-0.322	-0.322	0.000	0.000	0.000	0.000
94	A	109	GLY	0	-0.029	-0.042	13.708	0.087	0.087	0.000	0.000	0.000	0.000
95	A	110	LEU	0	0.012	0.019	13.472	0.055	0.055	0.000	0.000	0.000	0.000
96	A	111	GLY	0	-0.034	0.007	15.143	0.005	0.005	0.000	0.000	0.000	0.000
97	A	112	VAL	0	-0.082	-0.045	14.809	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	113	PRO	0	0.044	0.037	13.453	0.048	0.048	0.000	0.000	0.000	0.000
99	A	114	ARG	1	0.940	0.951	4.851	0.274	0.274	0.000	0.000	0.000	0.000
100	A	115	GLU	-1	-0.888	-0.955	11.218	-0.316	-0.316	0.000	0.000	0.000	0.000
101	A	116	ARG	1	0.874	0.913	13.909	0.061	0.061	0.000	0.000	0.000	0.000
102	A	117	GLN	0	-0.023	-0.006	11.340	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	118	MET	0	-0.046	-0.030	9.385	-0.044	-0.044	0.000	0.000	0.000	0.000
104	A	119	GLU	-1	-0.920	-0.944	14.070	-0.185	-0.185	0.000	0.000	0.000	0.000
105	A	120	PRO	0	0.075	0.017	17.841	0.013	0.013	0.000	0.000	0.000	0.000
106	A	121	ALA	0	-0.044	-0.018	20.201	0.019	0.019	0.000	0.000	0.000	0.000
107	A	122	PHE	0	0.023	0.012	14.318	0.035	0.035	0.000	0.000	0.000	0.000
108	A	123	ASP	-1	-0.842	-0.916	17.969	-0.271	-0.271	0.000	0.000	0.000	0.000
109	A	124	GLN	0	-0.010	-0.013	18.876	0.010	0.010	0.000	0.000	0.000	0.000
110	A	125	PHE	0	-0.014	-0.007	17.872	0.020	0.020	0.000	0.000	0.000	0.000
111	A	126	ARG	1	0.940	0.970	13.934	0.402	0.402	0.000	0.000	0.000	0.000
112	A	127	GLN	0	-0.001	-0.003	16.029	0.039	0.039	0.000	0.000	0.000	0.000
113	A	128	THR	0	-0.022	-0.003	18.556	0.017	0.017	0.000	0.000	0.000	0.000
114	A	129	TYR	0	-0.046	-0.033	12.870	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	130	ARG	1	0.909	0.947	14.984	0.204	0.204	0.000	0.000	0.000	0.000
116	A	131	GLN	0	-0.026	-0.018	16.630	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	132	TRP	0	0.059	0.032	18.733	0.028	0.028	0.000	0.000	0.000	0.000
118	A	133	ILE	0	0.022	0.018	13.053	0.021	0.021	0.000	0.000	0.000	0.000
119	A	134	ILE	0	-0.023	0.005	17.291	0.017	0.017	0.000	0.000	0.000	0.000
120	A	135	GLU	-1	-0.922	-0.979	19.329	0.074	0.074	0.000	0.000	0.000	0.000
121	A	136	ALA	0	-0.030	-0.008	18.861	0.004	0.004	0.000	0.000	0.000	0.000
122	A	137	MET	0	-0.010	-0.026	15.167	0.013	0.013	0.000	0.000	0.000	0.000
123	A	138	SER	0	-0.043	0.001	20.022	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	139	GLU	-1	-0.873	-0.953	23.491	0.104	0.104	0.000	0.000	0.000	0.000
125	A	140	GLY	0	0.028	0.002	22.395	0.002	0.002	0.000	0.000	0.000	0.000
126	A	141	ILE	0	-0.002	-0.010	21.263	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	142	LYS	1	0.861	0.930	24.433	-0.097	-0.097	0.000	0.000	0.000	0.000
128	A	143	VAL	0	-0.034	-0.001	26.105	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	144	MET	0	-0.035	-0.028	24.009	0.001	0.001	0.000	0.000	0.000	0.000
130	A	145	ILE	0	0.015	0.029	27.362	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	146	GLY	0	0.018	0.011	29.822	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	147	LYS	1	0.799	0.902	28.735	-0.148	-0.148	0.000	0.000	0.000	0.000
133	A	148	PRO	0	-0.017	-0.018	30.253	0.009	0.009	0.000	0.000	0.000	0.000
134	A	149	LYS	1	0.978	0.995	26.950	-0.186	-0.186	0.000	0.000	0.000	0.000
135	A	150	ALA	0	0.038	0.018	32.006	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	151	GLN	0	0.053	0.019	27.792	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	152	ASN	0	-0.055	-0.015	29.762	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	153	ILE	0	0.006	0.024	32.862	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	154	ARG	1	0.978	1.002	35.233	-0.054	-0.054	0.000	0.000	0.000	0.000
140	A	155	GLN	0	-0.013	0.024	37.788	0.000	0.000	0.000	0.000	0.000	0.000
141	A	156	GLY	0	-0.010	-0.019	41.342	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	157	ALA	0	0.025	-0.017	43.544	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	158	LYS	1	0.924	0.961	45.099	-0.025	-0.025	0.000	0.000	0.000	0.000
144	A	159	GLU	-1	-0.837	-0.899	43.912	0.053	0.053	0.000	0.000	0.000	0.000
145	A	160	PRO	0	0.041	0.033	46.939	0.000	0.000	0.000	0.000	0.000	0.000
146	A	161	TYR	0	0.036	-0.018	41.305	0.003	0.003	0.000	0.000	0.000	0.000
147	A	162	PRO	0	0.030	-0.006	45.320	0.003	0.003	0.000	0.000	0.000	0.000
148	A	163	GLU	-1	-0.840	-0.913	46.660	0.046	0.046	0.000	0.000	0.000	0.000
149	A	164	PHE	0	-0.064	-0.029	38.234	0.004	0.004	0.000	0.000	0.000	0.000
150	A	165	VAL	0	0.004	-0.001	42.127	0.005	0.005	0.000	0.000	0.000	0.000
151	A	166	ASP	-1	-0.883	-0.929	42.354	0.064	0.064	0.000	0.000	0.000	0.000
152	A	167	ARG	1	0.872	0.939	40.893	-0.056	-0.056	0.000	0.000	0.000	0.000
153	A	168	LEU	0	-0.007	0.004	35.646	0.006	0.006	0.000	0.000	0.000	0.000
154	A	169	LEU	0	0.029	0.004	38.122	0.008	0.008	0.000	0.000	0.000	0.000
155	A	170	SER	0	-0.085	-0.033	39.873	0.006	0.006	0.000	0.000	0.000	0.000
156	A	171	GLN	0	0.008	-0.005	34.334	0.001	0.001	0.000	0.000	0.000	0.000
157	A	172	ILE	0	-0.015	-0.007	34.497	0.008	0.008	0.000	0.000	0.000	0.000
158	A	173	LYS	1	0.950	0.985	35.611	-0.078	-0.078	0.000	0.000	0.000	0.000
159	A	174	SER	0	0.033	-0.005	37.166	0.004	0.004	0.000	0.000	0.000	0.000
160	A	175	GLU	-1	-0.865	-0.903	31.468	0.145	0.145	0.000	0.000	0.000	0.000
161	A	176	GLY	0	-0.083	-0.044	32.639	0.010	0.010	0.000	0.000	0.000	0.000
162	A	177	HIS	1	0.786	0.888	29.030	-0.152	-0.152	0.000	0.000	0.000	0.000
163	A	178	PRO	0	0.024	0.029	30.365	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	179	GLN	0	0.122	0.013	33.327	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	180	GLU	-1	-0.913	-0.944	32.198	0.149	0.149	0.000	0.000	0.000	0.000
166	A	181	ILE	0	-0.001	0.001	27.521	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	182	SER	0	-0.025	-0.016	31.268	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	183	LYS	1	0.919	0.983	34.391	-0.092	-0.092	0.000	0.000	0.000	0.000
169	A	184	PHE	0	0.060	0.029	28.206	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	185	LEU	0	-0.022	0.035	29.379	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	186	THR	0	0.050	0.018	32.859	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	187	ASP	-1	-0.865	-0.922	35.149	0.080	0.080	0.000	0.000	0.000	0.000
173	A	188	THR	0	-0.026	-0.077	31.206	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	189	LEU	0	-0.022	-0.011	31.282	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	190	THR	0	-0.030	-0.030	34.833	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	191	ILE	0	0.062	0.057	36.024	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	192	GLN	0	-0.005	-0.028	30.226	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	193	ASN	0	-0.119	-0.082	33.445	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	194	ALA	0	0.015	0.017	36.175	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	195	ASN	0	-0.008	-0.009	38.818	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	196	GLU	-1	-0.939	-0.996	39.700	0.034	0.034	0.000	0.000	0.000	0.000
182	A	197	GLU	-1	-0.946	-0.978	41.248	0.023	0.023	0.000	0.000	0.000	0.000
183	A	198	CYS	0	-0.045	-0.008	43.059	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	199	ARG	1	0.911	0.952	36.698	-0.039	-0.039	0.000	0.000	0.000	0.000
185	A	200	ASN	0	-0.063	-0.035	40.816	0.001	0.001	0.000	0.000	0.000	0.000
186	A	201	ALA	0	0.036	0.035	42.409	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	202	MET	0	0.025	0.010	40.627	0.001	0.001	0.000	0.000	0.000	0.000
188	A	203	ARG	1	0.899	0.971	38.087	-0.021	-0.021	0.000	0.000	0.000	0.000
189	A	204	HIS	0	-0.076	-0.048	41.270	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	205	LEU	0	-0.028	-0.002	41.687	0.001	0.001	0.000	0.000	0.000	0.000
191	A	206	ARG	1	0.911	0.960	36.133	-0.053	-0.053	0.000	0.000	0.000	0.000
192	A	207	PRO	0	-0.035	-0.022	33.723	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	208	GLU	-1	-0.891	-0.962	34.577	0.079	0.079	0.000	0.000	0.000	0.000
194	A	209	ASP	-1	-0.841	-0.885	38.215	0.050	0.050	0.000	0.000	0.000	0.000
195	A	210	THR	0	-0.043	-0.045	41.601	0.003	0.003	0.000	0.000	0.000	0.000
196	A	211	LEU	0	0.010	-0.014	42.531	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	212	GLU	-1	-0.926	-0.960	44.369	0.040	0.040	0.000	0.000	0.000	0.000
198	A	213	GLU	-1	-0.827	-0.908	45.572	0.043	0.043	0.000	0.000	0.000	0.000
199	A	214	LYS	1	0.790	0.893	38.890	-0.069	-0.069	0.000	0.000	0.000	0.000
200	A	215	MET	0	-0.040	-0.035	45.035	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	216	TYR	0	-0.017	0.001	47.663	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	217	ALA	0	-0.010	-0.010	46.418	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	219	ARG	1	0.881	0.962	48.199	-0.027	-0.027	0.000	0.000	0.000	0.000
204	A	220	ASP	-1	-0.949	-0.983	51.525	0.026	0.026	0.000	0.000	0.000	0.000
205	A	221	ILE	0	0.001	0.026	47.058	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	222	GLY	0	-0.038	-0.018	50.272	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:16:THR)