FMO DATABASE

FMODB ID: JL889

Calculation Name: 1Q0U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1Q0U

Chain ID: A

ChEMBL ID:

UniProt ID: P83699

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	209
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2580628.407617
FMO2-HF: Nuclear repulsion	2497063.580087
FMO2-HF: Total energy	-83564.82753
FMO2-MP2: Total energy	-83807.103313

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:4:THR)

Summations of interaction energy for fragment #1(A:4: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.
-9.664	-2.535	13.653	-7.472	-13.304	-0.021

Interaction energy analysis for fragmet #1(A:4:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.028 / q_NPA : -0.026

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	6	PHE	0	0.028	0.000	1.812	-1.204	-1.061	7.010	-2.841	-4.312	0.004
4	A	7	THR	0	0.022	0.019	3.300	0.104	0.043	0.001	0.467	-0.406	0.000
5	A	8	ARG	1	0.787	0.881	5.100	0.661	0.747	-0.001	-0.003	-0.081	0.000
6	A	9	PHE	0	-0.030	-0.011	6.335	0.265	0.265	0.000	0.000	0.000	0.000
7	A	10	PRO	0	0.013	0.015	7.865	-0.208	-0.208	0.000	0.000	0.000	0.000
8	A	11	PHE	0	0.000	-0.018	6.203	0.144	0.144	0.000	0.000	0.000	0.000
9	A	12	GLN	0	-0.005	-0.032	9.524	-0.119	-0.119	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.056	0.009	8.961	-0.052	-0.052	0.000	0.000	0.000	0.000
11	A	14	PHE	0	0.026	0.006	8.435	-0.069	-0.069	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.012	0.022	7.298	0.104	0.104	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.003	0.003	3.544	-0.249	0.072	0.008	-0.048	-0.280	0.000
14	A	17	GLU	-1	-0.801	-0.891	4.084	-1.028	-0.850	0.000	-0.055	-0.123	0.000
15	A	18	ALA	0	0.020	0.024	6.683	0.409	0.409	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.016	-0.017	2.443	-0.074	-0.016	1.214	-0.273	-0.998	-0.001
17	A	20	LYS	1	0.834	0.909	2.253	1.713	3.048	1.579	-0.858	-2.056	0.005
18	A	21	THR	0	-0.032	-0.018	4.148	-0.639	-0.468	0.005	-0.064	-0.111	0.000
19	A	22	LEU	0	-0.124	-0.051	6.912	-0.131	-0.131	0.000	0.000	0.000	0.000
20	A	23	ARG	1	0.888	0.943	6.371	-0.921	-0.921	0.000	0.000	0.000	0.000
21	A	24	PHE	0	-0.026	0.001	4.357	-0.392	-0.239	-0.001	-0.031	-0.120	0.000
22	A	25	TYR	0	0.094	0.049	2.367	-4.142	-1.089	3.080	-2.589	-3.544	-0.015
23	A	26	LYS	1	0.879	0.919	2.789	-3.252	-1.633	0.759	-1.174	-1.204	-0.014
24	A	27	PRO	0	-0.030	0.004	4.788	-0.006	0.067	-0.001	-0.003	-0.069	0.000
25	A	28	THR	0	0.026	0.003	7.192	0.003	0.003	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.782	-0.869	10.569	0.080	0.080	0.000	0.000	0.000	0.000
27	A	30	ILE	0	0.035	0.014	13.667	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.008	-0.009	8.465	0.007	0.007	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.804	-0.891	10.033	0.056	0.056	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.803	0.895	11.976	-0.142	-0.142	0.000	0.000	0.000	0.000
31	A	34	ILE	0	0.009	0.012	14.250	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	35	ILE	0	0.003	0.004	9.098	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	36	PRO	0	0.014	0.000	12.323	-0.024	-0.024	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.031	0.023	14.374	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.060	0.015	15.426	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.049	-0.020	11.597	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.830	0.912	16.222	0.146	0.146	0.000	0.000	0.000	0.000
38	A	41	GLY	0	-0.016	0.000	19.415	0.007	0.007	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.793	-0.861	20.782	-0.082	-0.082	0.000	0.000	0.000	0.000
40	A	43	SER	0	0.076	0.041	21.705	0.000	0.000	0.000	0.000	0.000	0.000
41	A	44	MET	0	-0.065	-0.031	18.367	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.008	0.005	22.901	0.006	0.006	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.004	-0.003	20.641	0.000	0.000	0.000	0.000	0.000	0.000
44	A	47	GLN	0	-0.037	-0.031	21.651	0.010	0.010	0.000	0.000	0.000	0.000
45	A	48	SER	0	-0.009	-0.034	18.627	0.014	0.014	0.000	0.000	0.000	0.000
46	A	49	GLN	0	0.002	0.018	20.283	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	50	THR	0	0.021	-0.021	19.436	0.014	0.014	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.053	0.018	16.957	0.021	0.021	0.000	0.000	0.000	0.000
49	A	52	THR	0	0.021	0.012	13.360	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.026	0.016	11.287	0.002	0.002	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.860	0.910	12.318	-0.151	-0.151	0.000	0.000	0.000	0.000
52	A	55	THR	0	-0.019	-0.008	14.869	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	56	HIS	1	0.803	0.876	9.930	-0.275	-0.275	0.000	0.000	0.000	0.000
54	A	57	ALA	0	0.007	0.015	11.704	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	58	TYR	0	0.014	-0.027	13.083	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.013	-0.017	13.254	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.065	-0.020	7.407	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	61	PRO	0	0.026	0.017	11.219	-0.060	-0.060	0.000	0.000	0.000	0.000
59	A	62	ILE	0	0.010	0.013	13.391	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	63	MET	0	-0.042	-0.035	12.615	0.000	0.000	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.826	-0.886	11.841	-0.482	-0.482	0.000	0.000	0.000	0.000
62	A	65	LYS	1	0.903	0.950	13.983	0.167	0.167	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.049	-0.006	17.350	0.018	0.018	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.874	0.938	19.146	0.119	0.119	0.000	0.000	0.000	0.000
65	A	68	PRO	0	0.021	-0.003	19.146	0.015	0.015	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.887	-0.941	21.929	-0.155	-0.155	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.829	0.914	25.247	0.100	0.100	0.000	0.000	0.000	0.000
68	A	71	ALA	0	0.000	-0.002	25.812	0.000	0.000	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.817	-0.906	26.888	-0.066	-0.066	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.002	0.012	26.096	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.001	-0.008	22.903	-0.015	-0.015	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.007	-0.003	21.169	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	76	VAL	0	0.020	0.022	23.088	0.007	0.007	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.004	-0.008	19.301	0.001	0.001	0.000	0.000	0.000	0.000
75	A	78	THR	0	0.000	-0.009	23.619	0.004	0.004	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.025	0.003	24.302	0.005	0.005	0.000	0.000	0.000	0.000
77	A	80	PRO	0	0.038	0.019	26.325	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	81	THR	0	0.053	0.024	28.096	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.934	0.938	27.763	-0.048	-0.048	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.919	-0.938	25.641	0.110	0.110	0.000	0.000	0.000	0.000
81	A	84	LEU	0	0.022	0.005	23.313	0.010	0.010	0.000	0.000	0.000	0.000
82	A	85	ALA	0	0.038	0.020	22.717	0.005	0.005	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.044	-0.052	22.855	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	87	GLN	0	0.042	0.028	19.809	0.017	0.017	0.000	0.000	0.000	0.000
85	A	88	ILE	0	0.024	0.024	18.217	0.016	0.016	0.000	0.000	0.000	0.000
86	A	89	TYR	0	0.004	0.002	17.996	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	90	HIS	0	-0.029	-0.031	18.261	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.817	-0.882	13.363	0.336	0.336	0.000	0.000	0.000	0.000
89	A	92	THR	0	0.020	-0.011	13.801	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	93	LEU	0	0.006	0.023	15.139	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.767	0.877	12.136	-0.332	-0.332	0.000	0.000	0.000	0.000
92	A	95	ILE	0	0.015	0.005	10.097	0.023	0.023	0.000	0.000	0.000	0.000
93	A	96	THR	0	0.049	-0.001	11.995	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.899	0.967	13.556	-0.121	-0.121	0.000	0.000	0.000	0.000
95	A	98	PHE	0	-0.027	-0.025	11.014	0.012	0.012	0.000	0.000	0.000	0.000
96	A	99	CYS	0	-0.067	-0.005	13.268	-0.049	-0.049	0.000	0.000	0.000	0.000
97	A	100	PRO	0	0.024	0.008	14.936	0.011	0.011	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.964	0.966	17.436	0.137	0.137	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.904	-0.931	20.831	-0.147	-0.147	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.897	0.935	16.659	0.288	0.288	0.000	0.000	0.000	0.000
101	A	104	MET	0	-0.030	0.006	18.188	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	105	ILE	0	0.025	0.013	16.066	0.004	0.004	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.028	-0.025	19.762	0.014	0.014	0.000	0.000	0.000	0.000
104	A	107	ALA	0	0.034	0.014	20.097	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.821	0.901	22.158	0.006	0.006	0.000	0.000	0.000	0.000
106	A	109	CYS	0	-0.008	0.006	24.113	0.000	0.000	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.039	-0.007	25.878	0.000	0.000	0.000	0.000	0.000	0.000
108	A	111	ILE	0	0.028	-0.007	27.850	0.003	0.003	0.000	0.000	0.000	0.000
109	A	112	GLY	0	-0.011	-0.002	30.760	0.001	0.001	0.000	0.000	0.000	0.000
110	A	113	GLY	0	-0.034	-0.012	33.723	0.005	0.005	0.000	0.000	0.000	0.000
111	A	114	THR	0	0.010	-0.004	35.889	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.756	-0.875	38.793	0.020	0.020	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.957	0.963	40.657	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	117	GLN	0	0.021	0.013	34.774	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.866	0.926	36.000	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	119	ALA	0	-0.020	-0.002	37.248	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.024	-0.007	35.526	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.761	-0.841	31.788	0.021	0.021	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.969	0.974	33.403	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	123	LEU	0	0.028	0.017	29.883	0.001	0.001	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.021	0.011	31.765	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	VAL	0	0.044	0.009	28.378	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	126	GLN	0	0.031	0.007	29.818	0.005	0.005	0.000	0.000	0.000	0.000
124	A	127	PRO	0	-0.038	-0.019	25.225	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	128	HIS	0	0.085	0.060	21.695	0.008	0.008	0.000	0.000	0.000	0.000
126	A	129	ILE	0	-0.034	-0.019	18.104	0.000	0.000	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.023	0.007	22.548	0.008	0.008	0.000	0.000	0.000	0.000
128	A	131	ILE	0	0.016	0.015	20.019	0.002	0.002	0.000	0.000	0.000	0.000
129	A	132	GLY	0	0.040	0.014	24.376	0.000	0.000	0.000	0.000	0.000	0.000
130	A	133	THR	0	-0.006	0.012	27.331	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	PRO	0	0.066	0.019	29.863	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.090	0.042	31.832	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	136	ARG	1	0.727	0.859	31.964	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	137	ILE	0	0.047	0.017	27.614	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	138	ASN	0	-0.023	-0.031	32.214	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	139	ASP	-1	-0.819	-0.869	35.642	0.010	0.010	0.000	0.000	0.000	0.000
137	A	140	PHE	0	-0.021	-0.017	33.567	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	141	ILE	0	-0.014	0.006	33.014	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	142	ARG	1	0.866	0.919	36.450	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	143	GLU	-1	-0.990	-1.006	38.742	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	GLN	0	-0.053	-0.027	39.257	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.025	0.000	36.064	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.054	-0.023	29.884	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.810	-0.906	32.834	-0.034	-0.034	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.037	-0.029	29.956	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	149	HIS	0	-0.056	-0.032	30.557	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.002	-0.005	28.851	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.090	-0.032	26.235	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	152	HIS	0	0.009	0.001	25.540	0.004	0.004	0.000	0.000	0.000	0.000
150	A	153	ILE	0	-0.018	-0.006	19.983	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	154	LEU	0	0.013	0.012	23.975	0.006	0.006	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.029	-0.009	20.094	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.017	0.002	23.364	0.003	0.003	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.757	-0.855	20.613	0.094	0.094	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.795	-0.882	22.175	0.115	0.115	0.000	0.000	0.000	0.000
156	A	159	ALA	0	0.041	-0.013	25.373	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.798	-0.871	27.968	0.069	0.069	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.056	0.030	28.328	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	162	MET	0	-0.077	-0.027	27.302	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	163	LEU	0	-0.029	-0.028	31.290	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.912	-0.953	33.735	0.047	0.047	0.000	0.000	0.000	0.000
162	A	165	MET	0	-0.125	-0.049	32.851	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	GLY	0	-0.012	0.002	35.726	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	167	PHE	0	-0.031	-0.021	32.715	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	168	ILE	0	0.031	0.019	31.431	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	169	THR	0	0.014	0.004	34.850	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.905	-0.954	34.749	0.014	0.014	0.000	0.000	0.000	0.000
168	A	171	VAL	0	0.036	0.001	30.178	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.813	-0.856	32.735	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	173	GLN	0	0.042	0.014	35.040	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	174	ILE	0	-0.055	-0.020	30.311	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.028	-0.012	31.404	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	176	ALA	0	-0.068	-0.017	32.302	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	177	ARG	1	0.860	0.935	34.958	0.006	0.006	0.000	0.000	0.000	0.000
175	A	178	MET	0	-0.038	0.013	27.072	0.000	0.000	0.000	0.000	0.000	0.000
176	A	179	PRO	0	0.002	0.004	30.281	0.002	0.002	0.000	0.000	0.000	0.000
177	A	180	LYS	1	0.979	0.962	31.869	0.034	0.034	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.964	-0.965	30.062	-0.066	-0.066	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.039	0.001	27.611	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	183	GLN	0	-0.013	0.007	19.690	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	184	MET	0	-0.037	-0.030	24.757	0.006	0.006	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.046	-0.029	18.728	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.008	0.009	22.737	0.009	0.009	0.000	0.000	0.000	0.000
184	A	187	PHE	0	-0.017	-0.008	18.289	0.004	0.004	0.000	0.000	0.000	0.000
185	A	188	SER	0	-0.008	-0.021	22.761	0.001	0.001	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.003	0.025	24.524	0.001	0.001	0.000	0.000	0.000	0.000
187	A	190	THR	0	-0.025	-0.033	25.464	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	191	ILE	0	-0.002	0.001	27.524	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	192	PRO	0	0.029	0.024	30.821	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.752	-0.871	34.224	0.023	0.023	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.897	0.938	37.189	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	195	LEU	0	0.035	0.017	30.099	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.891	0.928	33.801	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	197	PRO	0	0.018	0.016	34.835	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	198	PHE	0	0.016	0.013	29.641	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	199	LEU	0	0.017	-0.008	28.903	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	200	LYS	1	0.845	0.919	32.011	0.008	0.008	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.786	0.880	34.558	0.002	0.002	0.000	0.000	0.000	0.000
199	A	202	TYR	0	-0.020	-0.030	31.226	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	203	MET	0	-0.046	-0.007	27.301	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.854	-0.911	30.677	-0.018	-0.018	0.000	0.000	0.000	0.000
202	A	205	ASN	0	-0.066	-0.031	28.114	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	206	PRO	0	-0.012	0.012	26.403	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	207	THR	0	0.004	-0.021	21.364	0.008	0.008	0.000	0.000	0.000	0.000
205	A	208	PHE	0	0.002	0.002	23.823	0.006	0.006	0.000	0.000	0.000	0.000
206	A	209	VAL	0	-0.018	-0.014	18.430	0.001	0.001	0.000	0.000	0.000	0.000
207	A	210	HIS	0	0.062	0.024	21.909	0.010	0.010	0.000	0.000	0.000	0.000
208	A	211	VAL	0	-0.035	-0.019	17.496	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	LEU	0	-0.021	0.012	20.560	0.013	0.013	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:THR)