FMO DATABASE

FMODB ID: QV65Y

Calculation Name: 3PKV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PKV

Chain ID: A

ChEMBL ID:

UniProt ID: E3SET7

Base Structure: X-ray

Registration Date: 2023-09-23

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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2693579.915227
FMO2-HF: Nuclear repulsion	2608398.79727
FMO2-HF: Total energy	-85181.117956
FMO2-MP2: Total energy	-85433.057778

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.
-30.302	-56.283	65.597	-28.109	-11.507	-0.075

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 : -0.069 / q_NPA : -0.072

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	ILE	0	0.036	0.009	3.604	0.003	3.423	0.013	-1.874	-1.559	0.006
4	A	5	LYS	1	0.948	0.993	5.469	-0.274	-0.274	0.000	0.000	0.000	0.000
5	A	6	GLN	0	-0.059	-0.063	7.647	-0.021	-0.021	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.017	0.025	9.695	0.162	0.162	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.019	-0.004	11.613	-0.037	-0.037	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.009	-0.004	14.175	0.027	0.027	0.000	0.000	0.000	0.000
9	A	10	TYR	0	-0.007	-0.013	17.303	0.005	0.005	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.044	-0.009	21.039	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.027	-0.018	23.864	0.012	0.012	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.930	-0.969	26.555	-0.082	-0.082	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.018	0.005	24.073	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.864	-0.920	27.047	-0.089	-0.089	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.889	0.937	29.490	0.106	0.106	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.052	0.022	21.546	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.048	0.039	25.306	-0.022	-0.022	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.017	-0.011	26.384	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	20	PHE	0	-0.003	-0.009	23.162	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.034	-0.029	20.342	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.040	-0.014	24.137	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.096	-0.050	26.445	-0.011	-0.011	0.000	0.000	0.000	0.000
23	A	24	MET	0	0.006	0.017	22.335	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.042	-0.031	19.591	-0.022	-0.022	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.026	0.024	23.450	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.007	-0.021	24.755	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.028	-0.007	23.348	0.032	0.032	0.000	0.000	0.000	0.000
28	A	29	HIS	0	-0.082	-0.040	20.219	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.009	-0.006	20.401	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	31	HIS	0	-0.047	-0.012	21.769	0.009	0.009	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.904	-0.953	23.252	-0.094	-0.094	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.074	-0.052	21.989	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.008	-0.011	26.531	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.912	-0.957	25.900	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.016	-0.015	21.985	0.006	0.006	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.005	0.013	21.857	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.024	-0.011	17.948	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.030	0.018	16.710	0.004	0.004	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.047	-0.040	12.974	0.068	0.068	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.008	-0.019	13.356	0.023	0.023	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.080	0.049	12.875	-0.169	-0.169	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.074	-0.036	7.891	0.167	0.167	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.022	-0.006	8.313	-0.108	-0.108	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.009	0.032	10.638	0.158	0.158	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.028	0.013	12.200	0.020	0.020	0.000	0.000	0.000	0.000
46	A	47	GLN	0	-0.014	-0.002	14.657	0.036	0.036	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.027	0.010	17.385	0.021	0.021	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.908	0.943	19.837	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.054	0.021	22.300	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.038	-0.010	24.734	0.014	0.014	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.006	0.008	25.601	0.003	0.003	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.845	-0.920	28.180	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.074	-0.038	31.465	0.006	0.006	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.086	-0.043	26.895	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.971	0.963	27.181	0.058	0.058	0.000	0.000	0.000	0.000
56	A	57	PRO	0	-0.005	-0.006	21.890	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.039	-0.012	21.392	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.043	-0.040	16.157	0.022	0.022	0.000	0.000	0.000	0.000
59	A	60	HIS	0	-0.045	-0.018	14.619	0.059	0.059	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.005	-0.011	13.309	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.033	0.036	13.205	0.034	0.034	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.010	-0.013	12.404	-0.168	-0.168	0.000	0.000	0.000	0.000
63	A	64	ASN	0	0.004	0.002	8.841	0.361	0.361	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.003	-0.002	13.134	0.051	0.051	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.032	0.006	15.424	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.026	0.028	16.618	0.058	0.058	0.000	0.000	0.000	0.000
67	A	68	ASN	0	-0.013	-0.021	17.914	0.008	0.008	0.000	0.000	0.000	0.000
68	A	69	HIS	0	0.011	-0.010	19.789	0.001	0.001	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.003	0.016	20.454	0.018	0.018	0.000	0.000	0.000	0.000
70	A	71	GLN	0	0.014	-0.010	22.180	0.022	0.022	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.866	-0.925	24.659	-0.328	-0.328	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.016	0.012	22.267	0.011	0.011	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.840	0.887	23.282	0.272	0.272	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.021	-0.010	25.318	0.019	0.019	0.000	0.000	0.000	0.000
75	A	76	TRP	0	-0.030	-0.004	21.481	0.008	0.008	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.030	0.008	22.042	0.012	0.012	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.050	-0.033	25.468	0.022	0.022	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.032	-0.005	28.750	0.019	0.019	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.057	-0.034	25.998	0.012	0.012	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.013	-0.015	28.671	0.011	0.011	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.975	-0.973	29.618	-0.177	-0.177	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.035	-0.016	26.218	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.028	-0.003	24.267	0.014	0.014	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.023	-0.026	27.715	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.781	-0.879	26.664	-0.160	-0.160	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.077	-0.047	29.044	0.005	0.005	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.931	-0.959	32.022	-0.128	-0.128	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.956	-0.962	29.152	-0.184	-0.184	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.819	-0.908	28.659	-0.231	-0.231	0.000	0.000	0.000	0.000
90	A	91	GLN	0	-0.002	-0.005	24.792	-0.025	-0.025	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.018	0.018	22.458	0.024	0.024	0.000	0.000	0.000	0.000
92	A	93	TYR	0	-0.047	-0.038	20.752	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.001	-0.002	18.108	0.043	0.043	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.030	-0.004	18.713	-0.037	-0.037	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.088	-0.031	13.636	0.004	0.004	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.058	0.022	11.839	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.030	0.015	14.999	-0.041	-0.041	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.023	0.013	15.426	-0.049	-0.049	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.036	-0.003	17.566	0.068	0.068	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.009	-0.011	17.925	-0.066	-0.066	0.000	0.000	0.000	0.000
101	A	102	CYS	0	-0.040	-0.009	20.268	0.054	0.054	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.055	0.015	19.654	-0.037	-0.037	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.027	0.029	22.683	0.025	0.025	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.918	-0.948	23.093	-0.181	-0.181	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.715	-0.831	21.894	-0.216	-0.216	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.034	-0.039	24.809	0.018	0.018	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.034	-0.024	23.596	0.024	0.024	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.000	-0.005	25.268	0.015	0.015	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.074	-0.042	19.658	0.012	0.012	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.016	0.010	19.710	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.018	0.001	18.506	-0.039	-0.039	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.777	-0.898	17.037	-0.529	-0.529	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.050	-0.014	17.013	-0.076	-0.076	0.000	0.000	0.000	0.000
114	A	115	ILE	0	0.045	0.013	13.347	0.042	0.042	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.056	-0.033	15.213	-0.086	-0.086	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.916	0.953	10.055	1.495	1.495	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.065	-0.046	14.911	0.025	0.025	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.059	-0.039	15.718	0.057	0.057	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.028	0.002	10.240	0.021	0.021	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.068	0.031	10.764	-0.275	-0.275	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.013	0.006	12.029	0.139	0.139	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.023	0.008	14.823	0.027	0.027	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.055	-0.032	16.360	0.013	0.013	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.951	-0.961	19.916	-0.287	-0.287	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.879	0.935	19.832	0.515	0.515	0.000	0.000	0.000	0.000
126	A	127	PRO	0	0.003	0.007	24.183	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.017	0.009	19.615	-0.021	-0.021	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.011	-0.020	22.589	0.028	0.028	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.087	0.045	21.743	-0.042	-0.042	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.906	-0.940	20.089	-0.414	-0.414	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.089	-0.047	18.542	-0.078	-0.078	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.009	0.012	16.256	-0.062	-0.062	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.021	-0.017	11.875	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.034	0.015	8.667	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.003	0.005	8.683	0.204	0.204	0.000	0.000	0.000	0.000
136	A	137	GLY	0	-0.010	-0.008	8.074	-0.475	-0.475	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.899	-0.959	9.420	-0.768	-0.768	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.014	0.016	8.768	0.068	0.068	0.000	0.000	0.000	0.000
139	A	140	ASN	0	-0.003	0.006	11.346	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.004	-0.008	10.148	0.052	0.052	0.000	0.000	0.000	0.000
141	A	142	THR	0	0.010	0.003	13.722	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.015	-0.021	16.516	0.026	0.026	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.031	-0.031	18.569	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.887	-0.944	19.726	0.173	0.173	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.016	0.013	16.807	0.031	0.031	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.897	-0.938	16.635	0.213	0.213	0.000	0.000	0.000	0.000
147	A	148	GLN	0	0.003	-0.003	17.182	0.046	0.046	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.003	-0.005	13.875	0.064	0.064	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.033	0.012	12.676	0.086	0.086	0.000	0.000	0.000	0.000
150	A	151	THR	0	-0.039	-0.031	12.540	0.090	0.090	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.790	0.869	13.066	-0.303	-0.303	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.025	0.016	7.644	0.144	0.144	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.897	0.954	8.420	-0.395	-0.395	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.071	-0.042	10.597	0.118	0.118	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.032	0.000	7.866	0.008	0.008	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.987	-0.992	7.075	2.233	2.233	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.008	0.008	3.667	0.228	0.494	0.003	-0.033	-0.236	0.000
158	A	159	PRO	0	-0.023	-0.009	5.341	-0.232	-0.232	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.042	0.014	8.425	-0.253	-0.253	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.912	0.951	11.395	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.052	0.007	14.928	-0.038	-0.038	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.957	-0.968	16.867	0.151	0.151	0.000	0.000	0.000	0.000
163	A	164	GLN	0	-0.033	-0.025	17.288	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.038	0.002	14.296	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.882	-0.946	18.266	0.032	0.032	0.000	0.000	0.000	0.000
166	A	167	PRO	0	-0.008	-0.014	20.195	-0.013	-0.013	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.027	-0.016	21.523	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	169	GLY	0	-0.040	-0.024	21.414	-0.016	-0.016	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.041	-0.018	16.442	0.018	0.018	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.017	-0.005	14.787	0.013	0.013	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.003	0.005	12.143	-0.015	-0.015	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.024	-0.012	7.499	0.060	0.060	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.014	0.005	5.862	-0.144	-0.144	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.898	-0.960	5.642	0.082	0.082	0.000	0.000	0.000	0.000
175	A	176	GLN	0	-0.091	-0.041	4.251	-1.806	-1.669	-0.001	-0.011	-0.124	0.000
176	A	177	ASP	-1	-0.895	-0.953	5.639	-3.917	-3.917	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.004	0.021	2.855	-0.048	0.460	0.234	-0.161	-0.582	0.000
178	A	179	PHE	0	-0.044	-0.026	6.018	0.206	0.206	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.007	0.001	6.015	0.105	0.105	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.006	-0.006	9.260	0.090	0.090	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.004	0.011	12.518	0.051	0.051	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.036	0.004	14.267	-0.008	-0.008	0.000	0.000	0.000	0.000
183	A	184	PRO	0	-0.004	0.026	18.049	0.014	0.014	0.000	0.000	0.000	0.000
184	A	185	PRO	0	-0.006	-0.013	21.244	-0.024	-0.024	0.000	0.000	0.000	0.000
185	A	186	GLY	0	-0.028	-0.022	23.242	0.007	0.007	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.929	0.967	23.790	0.084	0.084	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.775	0.871	24.686	0.140	0.140	0.000	0.000	0.000	0.000
188	A	189	TRP	0	0.033	0.018	16.877	-0.006	-0.006	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.018	-0.017	22.351	0.009	0.009	0.000	0.000	0.000	0.000
190	A	191	PHE	0	-0.008	-0.005	23.146	-0.020	-0.020	0.000	0.000	0.000	0.000
191	A	192	SER	0	0.068	0.054	24.248	0.010	0.010	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.910	-0.959	26.249	-0.099	-0.099	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.829	0.934	24.985	0.122	0.122	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.003	-0.008	25.410	-0.011	-0.011	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.013	0.001	21.344	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.006	-0.010	22.246	0.019	0.019	0.000	0.000	0.000	0.000
197	A	198	ILE	0	-0.019	0.003	20.251	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	199	TYR	0	0.008	0.010	19.864	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	PRO	0	-0.005	0.018	18.562	0.003	0.003	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.004	0.013	12.234	-0.037	-0.037	0.000	0.000	0.000	0.000
201	A	202	GLN	0	-0.007	-0.010	13.187	0.002	0.002	0.000	0.000	0.000	0.000
202	A	203	MET	0	0.005	0.010	6.168	-0.259	-0.259	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.928	-0.960	7.737	0.735	0.735	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.006	-0.008	2.192	-3.019	-1.877	2.620	-1.142	-2.620	0.011
205	A	206	ASP	-1	-0.795	-0.863	1.342	-16.701	-51.620	62.098	-23.210	-3.969	-0.097
206	A	207	ASN	0	0.003	0.004	2.587	-5.120	-1.773	0.627	-1.638	-2.336	0.005
207	A	208	GLY	0	-0.020	-0.010	4.106	-0.789	-0.671	0.003	-0.040	-0.081	0.000
208	A	209	VAL	0	-0.023	-0.001	5.240	-0.794	-0.794	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.013	0.016	7.200	-0.064	-0.064	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.011	-0.001	7.638	-0.061	-0.061	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.016	0.001	11.181	-0.090	-0.090	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.019	0.016	13.867	0.030	0.030	0.000	0.000	0.000	0.000
213	A	214	THR	0	0.033	0.006	16.149	-0.034	-0.034	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.861	-0.947	19.745	0.099	0.099	0.000	0.000	0.000	0.000
215	A	216	THR	0	-0.036	-0.018	22.631	-0.012	-0.012	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.008	-0.004	19.634	-0.007	-0.007	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.840	-0.885	18.289	0.269	0.269	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.031	0.023	10.963	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.029	-0.020	14.900	0.024	0.024	0.000	0.000	0.000	0.000
220	A	221	ILE	0	0.005	-0.004	9.904	0.023	0.023	0.000	0.000	0.000	0.000
221	A	222	LEU	0	-0.048	-0.026	12.340	-0.088	-0.088	0.000	0.000	0.000	0.000

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