FMO DATABASE

FMODB ID: 3922L

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	OptAll
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	-2581735.527944
FMO2-HF: Nuclear repulsion	2498169.96059
FMO2-HF: Total energy	-83565.567354
FMO2-MP2: Total energy	-83807.689616

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.
-11.492	-0.686	6.914	-6.171	-11.551	-0.024

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 : -0.020 / q_NPA : -0.023

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	0.038	0.010	2.371	-2.102	0.836	1.422	-1.596	-2.764	0.001
4	A	7	THR	0	0.022	0.018	3.586	0.193	0.462	0.001	0.026	-0.297	0.000
5	A	8	ARG	1	0.780	0.874	5.521	0.829	0.829	0.000	0.000	0.000	0.000
6	A	9	PHE	0	-0.006	-0.003	6.931	0.304	0.304	0.000	0.000	0.000	0.000
7	A	10	PRO	0	0.003	0.011	8.169	-0.197	-0.197	0.000	0.000	0.000	0.000
8	A	11	PHE	0	-0.011	-0.020	6.342	0.126	0.126	0.000	0.000	0.000	0.000
9	A	12	GLN	0	0.053	0.003	9.653	-0.060	-0.060	0.000	0.000	0.000	0.000
10	A	13	PRO	0	0.011	-0.010	8.539	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	14	PHE	0	0.037	0.014	7.954	0.011	0.011	0.000	0.000	0.000	0.000
12	A	15	ILE	0	0.024	0.027	7.524	0.136	0.136	0.000	0.000	0.000	0.000
13	A	16	ILE	0	0.002	0.003	3.074	-0.382	0.068	0.050	-0.083	-0.417	0.000
14	A	17	GLU	-1	-0.778	-0.881	3.806	-0.105	0.227	0.003	-0.143	-0.192	-0.001
15	A	18	ALA	0	0.011	0.021	6.450	0.366	0.366	0.000	0.000	0.000	0.000
16	A	19	ILE	0	-0.025	-0.015	2.527	-0.158	-0.045	1.159	-0.249	-1.023	-0.001
17	A	20	LYS	1	0.814	0.889	2.646	-0.362	1.394	0.772	-0.692	-1.836	0.004
18	A	21	THR	0	-0.043	-0.021	4.222	-0.589	-0.485	0.001	-0.029	-0.076	0.000
19	A	22	LEU	0	-0.089	-0.050	7.087	-0.163	-0.163	0.000	0.000	0.000	0.000
20	A	23	ARG	1	0.901	0.963	6.265	-1.033	-1.033	0.000	0.000	0.000	0.000
21	A	24	PHE	0	-0.016	-0.001	4.381	-0.103	0.021	-0.001	-0.020	-0.104	0.000
22	A	25	TYR	0	0.065	0.040	2.482	-5.334	-2.074	1.975	-1.893	-3.342	-0.009
23	A	26	LYS	1	0.837	0.884	2.569	-2.256	-0.857	1.533	-1.490	-1.442	-0.018
24	A	27	PRO	0	-0.018	0.011	5.304	-0.003	0.058	-0.001	-0.002	-0.058	0.000
25	A	28	THR	0	0.005	-0.008	7.813	0.110	0.110	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.770	-0.876	11.127	0.018	0.018	0.000	0.000	0.000	0.000
27	A	30	ILE	0	0.015	0.010	14.124	-0.042	-0.042	0.000	0.000	0.000	0.000
28	A	31	GLN	0	-0.019	-0.003	9.071	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	32	GLU	-1	-0.746	-0.859	9.970	-0.089	-0.089	0.000	0.000	0.000	0.000
30	A	33	ARG	1	0.796	0.882	12.410	-0.073	-0.073	0.000	0.000	0.000	0.000
31	A	34	ILE	0	0.015	0.017	14.659	0.004	0.004	0.000	0.000	0.000	0.000
32	A	35	ILE	0	0.006	0.006	9.563	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	36	PRO	0	-0.009	-0.012	12.544	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	37	GLY	0	0.027	0.024	14.713	0.002	0.002	0.000	0.000	0.000	0.000
35	A	38	ALA	0	0.047	0.003	15.632	0.005	0.005	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.018	-0.009	11.569	0.004	0.004	0.000	0.000	0.000	0.000
37	A	40	ARG	1	0.832	0.919	16.191	0.194	0.194	0.000	0.000	0.000	0.000
38	A	41	GLY	0	-0.010	-0.002	19.464	0.007	0.007	0.000	0.000	0.000	0.000
39	A	42	GLU	-1	-0.773	-0.849	20.962	-0.113	-0.113	0.000	0.000	0.000	0.000
40	A	43	SER	0	0.078	0.043	21.862	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	44	MET	0	-0.086	-0.034	18.676	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.010	0.007	23.275	0.007	0.007	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.021	0.009	21.041	0.000	0.000	0.000	0.000	0.000	0.000
44	A	47	GLN	0	-0.020	-0.018	22.037	0.013	0.013	0.000	0.000	0.000	0.000
45	A	48	SER	0	0.006	-0.025	18.920	0.007	0.007	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.003	0.009	20.716	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	50	THR	0	-0.003	-0.021	19.845	0.006	0.006	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.048	0.017	17.416	0.017	0.017	0.000	0.000	0.000	0.000
49	A	52	THR	0	0.006	0.000	13.621	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	53	GLY	0	0.025	0.015	11.574	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	54	LYS	1	0.846	0.912	12.622	-0.117	-0.117	0.000	0.000	0.000	0.000
52	A	55	THR	0	0.005	0.006	15.228	-0.019	-0.019	0.000	0.000	0.000	0.000
53	A	56	HIS	1	0.807	0.875	10.199	-0.174	-0.174	0.000	0.000	0.000	0.000
54	A	57	ALA	0	-0.002	0.009	11.970	-0.058	-0.058	0.000	0.000	0.000	0.000
55	A	58	TYR	0	0.015	-0.016	13.409	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.014	-0.013	13.821	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	60	LEU	0	-0.058	-0.015	7.755	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	61	PRO	0	0.009	-0.002	11.594	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	62	ILE	0	0.013	0.012	13.690	0.001	0.001	0.000	0.000	0.000	0.000
60	A	63	MET	0	-0.021	-0.021	13.086	0.006	0.006	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.819	-0.886	11.791	-0.438	-0.438	0.000	0.000	0.000	0.000
62	A	65	LYS	1	0.865	0.944	14.378	0.177	0.177	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.049	-0.015	17.679	0.021	0.021	0.000	0.000	0.000	0.000
64	A	67	LYS	1	0.866	0.933	19.265	0.108	0.108	0.000	0.000	0.000	0.000
65	A	68	PRO	0	0.005	0.009	19.333	0.013	0.013	0.000	0.000	0.000	0.000
66	A	69	GLU	-1	-0.857	-0.934	22.212	-0.119	-0.119	0.000	0.000	0.000	0.000
67	A	70	ARG	1	0.844	0.917	25.276	0.084	0.084	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.011	-0.007	26.210	0.001	0.001	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.833	-0.908	27.106	-0.056	-0.056	0.000	0.000	0.000	0.000
70	A	73	VAL	0	0.007	0.010	26.325	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	74	GLN	0	-0.018	-0.007	23.106	-0.016	-0.016	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.017	-0.009	21.542	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	76	VAL	0	0.026	0.015	23.545	0.008	0.008	0.000	0.000	0.000	0.000
74	A	77	ILE	0	-0.015	-0.015	19.887	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	78	THR	0	-0.007	-0.012	24.201	0.006	0.006	0.000	0.000	0.000	0.000
76	A	79	ALA	0	0.028	0.006	24.473	0.002	0.002	0.000	0.000	0.000	0.000
77	A	80	PRO	0	0.023	0.017	26.515	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	81	THR	0	0.043	0.009	28.105	0.000	0.000	0.000	0.000	0.000	0.000
79	A	82	ARG	1	0.917	0.934	27.686	-0.046	-0.046	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.936	-0.941	25.484	0.094	0.094	0.000	0.000	0.000	0.000
81	A	84	LEU	0	0.036	0.017	23.140	0.008	0.008	0.000	0.000	0.000	0.000
82	A	85	ALA	0	0.057	0.028	22.607	0.004	0.004	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.019	-0.029	23.170	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	87	GLN	0	0.019	0.019	19.658	0.017	0.017	0.000	0.000	0.000	0.000
85	A	88	ILE	0	0.038	0.018	18.471	0.014	0.014	0.000	0.000	0.000	0.000
86	A	89	TYR	0	0.015	0.005	18.391	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	90	HIS	0	-0.018	-0.024	18.321	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.826	-0.890	13.469	0.288	0.288	0.000	0.000	0.000	0.000
89	A	92	THR	0	0.004	-0.008	13.863	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	93	LEU	0	0.009	0.008	15.174	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.770	0.867	12.162	-0.288	-0.288	0.000	0.000	0.000	0.000
92	A	95	ILE	0	-0.015	-0.005	10.270	0.048	0.048	0.000	0.000	0.000	0.000
93	A	96	THR	0	0.055	0.010	12.159	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	97	LYS	1	0.902	0.963	13.359	-0.221	-0.221	0.000	0.000	0.000	0.000
95	A	98	PHE	0	-0.014	-0.017	10.718	0.030	0.030	0.000	0.000	0.000	0.000
96	A	99	CYS	0	-0.038	0.010	13.187	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	100	PRO	0	0.009	-0.004	14.653	0.016	0.016	0.000	0.000	0.000	0.000
98	A	101	LYS	1	0.951	0.972	17.458	0.047	0.047	0.000	0.000	0.000	0.000
99	A	102	ASP	-1	-0.875	-0.935	20.781	-0.091	-0.091	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.846	0.912	16.219	0.212	0.212	0.000	0.000	0.000	0.000
101	A	104	MET	0	-0.025	0.010	17.873	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	105	ILE	0	0.022	0.003	16.082	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.029	-0.019	19.717	0.017	0.017	0.000	0.000	0.000	0.000
104	A	107	ALA	0	0.029	0.012	20.094	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	108	ARG	1	0.845	0.920	22.134	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	109	CYS	0	-0.040	-0.007	24.281	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.037	-0.004	26.069	0.000	0.000	0.000	0.000	0.000	0.000
108	A	111	ILE	0	0.015	-0.006	27.952	0.000	0.000	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.015	0.015	31.181	0.002	0.002	0.000	0.000	0.000	0.000
110	A	113	GLY	0	-0.041	-0.024	33.828	0.005	0.005	0.000	0.000	0.000	0.000
111	A	114	THR	0	0.028	-0.001	36.273	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	115	ASP	-1	-0.791	-0.893	38.967	0.021	0.021	0.000	0.000	0.000	0.000
113	A	116	LYS	1	0.975	0.982	40.864	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	117	GLN	0	0.040	0.032	34.620	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.852	0.912	36.196	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	119	ALA	0	-0.010	0.000	37.675	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	120	LEU	0	-0.015	0.000	35.378	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	121	GLU	-1	-0.752	-0.851	32.300	0.023	0.023	0.000	0.000	0.000	0.000
119	A	122	LYS	1	0.875	0.933	34.194	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	123	LEU	0	0.021	0.000	30.104	0.003	0.003	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.013	-0.002	31.921	0.000	0.000	0.000	0.000	0.000	0.000
122	A	125	VAL	0	0.028	0.018	28.709	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	126	GLN	0	0.031	0.009	29.922	0.004	0.004	0.000	0.000	0.000	0.000
124	A	127	PRO	0	-0.033	-0.012	25.331	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	128	HIS	0	0.075	0.053	21.808	0.004	0.004	0.000	0.000	0.000	0.000
126	A	129	ILE	0	-0.010	-0.004	18.139	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	130	VAL	0	0.007	0.005	22.548	0.010	0.010	0.000	0.000	0.000	0.000
128	A	131	ILE	0	0.010	0.007	20.457	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	132	GLY	0	0.053	0.005	24.775	0.002	0.002	0.000	0.000	0.000	0.000
130	A	133	THR	0	0.003	0.015	27.692	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	PRO	0	0.053	0.025	30.065	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	135	GLY	0	0.066	0.039	31.900	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	136	ARG	1	0.722	0.849	32.569	-0.016	-0.016	0.000	0.000	0.000	0.000
134	A	137	ILE	0	0.041	0.010	27.952	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	138	ASN	0	-0.020	-0.025	32.522	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	139	ASP	-1	-0.797	-0.869	35.963	0.008	0.008	0.000	0.000	0.000	0.000
137	A	140	PHE	0	-0.024	-0.017	33.414	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	141	ILE	0	0.002	0.010	33.462	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	142	ARG	1	0.842	0.907	36.915	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	143	GLU	-1	-0.882	-0.944	38.583	0.005	0.005	0.000	0.000	0.000	0.000
141	A	144	GLN	0	-0.048	-0.019	39.375	0.000	0.000	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.001	0.011	36.320	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.063	-0.029	30.081	0.000	0.000	0.000	0.000	0.000	0.000
144	A	147	ASP	-1	-0.791	-0.890	33.183	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	148	VAL	0	-0.037	-0.042	30.351	0.000	0.000	0.000	0.000	0.000	0.000
146	A	149	HIS	0	-0.049	-0.036	30.976	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	150	THR	0	-0.041	-0.024	29.215	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.081	-0.027	26.711	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	152	HIS	0	0.021	0.008	25.528	0.002	0.002	0.000	0.000	0.000	0.000
150	A	153	ILE	0	-0.024	-0.008	20.167	-0.004	-0.004	0.000	0.000	0.000	0.000
151	A	154	LEU	0	0.012	0.010	24.163	0.007	0.007	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.035	-0.012	20.336	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.005	0.003	23.535	0.006	0.006	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.735	-0.837	20.552	0.052	0.052	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.783	-0.895	22.283	0.082	0.082	0.000	0.000	0.000	0.000
156	A	159	ALA	0	0.030	-0.001	25.612	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	160	ASP	-1	-0.776	-0.864	28.221	0.044	0.044	0.000	0.000	0.000	0.000
158	A	161	LEU	0	0.036	0.016	28.561	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	162	MET	0	-0.096	-0.033	27.404	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	163	LEU	0	0.001	-0.012	31.438	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.931	-0.955	34.152	0.032	0.032	0.000	0.000	0.000	0.000
162	A	165	MET	0	-0.096	-0.042	33.005	0.001	0.001	0.000	0.000	0.000	0.000
163	A	166	GLY	0	-0.002	0.005	35.877	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	167	PHE	0	-0.014	-0.019	32.850	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	168	ILE	0	0.040	0.028	31.236	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	169	THR	0	0.004	0.002	34.583	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	170	ASP	-1	-0.922	-0.957	34.769	0.008	0.008	0.000	0.000	0.000	0.000
168	A	171	VAL	0	0.024	-0.006	30.137	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.823	-0.870	32.801	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	173	GLN	0	0.010	0.000	35.279	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	174	ILE	0	-0.048	-0.012	30.298	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	175	ALA	0	0.052	0.014	31.692	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	176	ALA	0	-0.056	-0.020	32.717	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	177	ARG	1	0.837	0.913	35.092	0.010	0.010	0.000	0.000	0.000	0.000
175	A	178	MET	0	-0.031	0.015	27.469	0.001	0.001	0.000	0.000	0.000	0.000
176	A	179	PRO	0	0.007	0.007	30.336	0.002	0.002	0.000	0.000	0.000	0.000
177	A	180	LYS	1	0.934	0.945	32.222	0.035	0.035	0.000	0.000	0.000	0.000
178	A	181	ASP	-1	-0.963	-0.957	30.077	-0.072	-0.072	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.001	0.010	27.537	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	183	GLN	0	-0.020	-0.017	19.640	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	184	MET	0	-0.012	-0.004	24.468	0.005	0.005	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.039	-0.027	19.096	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.020	0.012	22.911	0.009	0.009	0.000	0.000	0.000	0.000
184	A	187	PHE	0	-0.022	-0.017	18.658	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	188	SER	0	-0.018	-0.017	23.089	0.004	0.004	0.000	0.000	0.000	0.000
186	A	189	ALA	0	0.014	0.018	24.545	0.002	0.002	0.000	0.000	0.000	0.000
187	A	190	THR	0	-0.058	-0.037	26.045	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	191	ILE	0	0.013	0.001	28.029	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	192	PRO	0	0.049	0.031	31.240	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	193	GLU	-1	-0.790	-0.892	34.742	0.011	0.011	0.000	0.000	0.000	0.000
191	A	194	LYS	1	0.956	0.964	37.711	-0.020	-0.020	0.000	0.000	0.000	0.000
192	A	195	LEU	0	0.023	0.024	30.242	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	196	LYS	1	0.855	0.913	34.076	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	197	PRO	0	-0.007	0.002	35.090	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	198	PHE	0	0.021	0.007	30.009	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	199	LEU	0	-0.006	-0.011	29.079	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	200	LYS	1	0.844	0.903	32.187	0.019	0.019	0.000	0.000	0.000	0.000
198	A	201	LYS	1	0.791	0.879	34.684	0.008	0.008	0.000	0.000	0.000	0.000
199	A	202	TYR	0	-0.024	-0.037	31.484	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	203	MET	0	-0.044	-0.006	27.564	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	204	GLU	-1	-0.794	-0.866	31.012	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	205	ASN	0	-0.088	-0.051	28.639	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	206	PRO	0	0.025	0.029	26.516	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	207	THR	0	-0.025	-0.043	21.477	0.008	0.008	0.000	0.000	0.000	0.000
205	A	208	PHE	0	-0.012	-0.004	23.531	0.004	0.004	0.000	0.000	0.000	0.000
206	A	209	VAL	0	-0.011	-0.010	19.029	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	210	HIS	0	0.049	0.031	22.339	0.010	0.010	0.000	0.000	0.000	0.000
208	A	211	VAL	0	-0.028	-0.016	17.815	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	212	LEU	0	-0.029	0.005	20.796	0.016	0.016	0.000	0.000	0.000	0.000

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