FMO DATABASE

FMODB ID: 4JZGN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2699627.948859
FMO2-HF: Nuclear repulsion	2614446.241585
FMO2-HF: Total energy	-85181.707275
FMO2-MP2: Total energy	-85433.725116

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.
-34.527	-36.139	25.531	-12.744	-11.173	-0.056

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 : -0.068 / q_NPA : -0.045

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	0.033	0.005	3.706	-0.473	2.162	-0.012	-1.421	-1.202	0.005
4	A	5	LYS	1	0.809	0.906	6.078	0.076	0.076	0.000	0.000	0.000	0.000
5	A	6	GLN	0	-0.041	-0.034	7.567	0.121	0.121	0.000	0.000	0.000	0.000
6	A	7	LEU	0	0.014	0.008	10.049	0.175	0.175	0.000	0.000	0.000	0.000
7	A	8	THR	0	-0.019	-0.009	12.634	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.011	0.015	15.153	0.051	0.051	0.000	0.000	0.000	0.000
9	A	10	TYR	0	-0.003	-0.011	18.441	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	11	THR	0	0.034	-0.013	22.200	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.017	-0.004	25.141	0.009	0.009	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.803	-0.876	27.876	-0.082	-0.082	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.018	0.009	25.431	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.872	-0.925	28.395	-0.106	-0.106	0.000	0.000	0.000	0.000
15	A	16	ARG	1	0.809	0.874	30.465	0.105	0.105	0.000	0.000	0.000	0.000
16	A	17	MET	0	-0.040	0.039	22.606	-0.012	-0.012	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.039	0.033	26.294	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	19	ALA	0	-0.008	0.005	27.328	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	20	PHE	0	0.019	0.000	23.982	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	21	TYR	0	0.032	-0.031	20.764	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	22	THR	0	-0.043	-0.033	24.907	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.104	-0.051	26.950	0.000	0.000	0.000	0.000	0.000	0.000
23	A	24	MET	0	-0.001	0.013	23.330	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.023	-0.024	20.297	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.024	0.022	24.035	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	27	ALA	0	0.008	-0.024	24.887	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.072	-0.026	23.386	0.030	0.030	0.000	0.000	0.000	0.000
28	A	29	HIS	0	-0.082	-0.038	20.173	-0.038	-0.038	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.011	-0.008	20.527	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	31	HIS	0	-0.019	0.005	22.009	0.011	0.011	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.907	-0.954	23.347	-0.129	-0.129	0.000	0.000	0.000	0.000
32	A	33	GLN	0	-0.083	-0.054	21.929	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	34	ALA	0	-0.007	-0.008	26.738	0.001	0.001	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.816	-0.892	25.121	-0.055	-0.055	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.013	-0.014	22.672	0.007	0.007	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.006	0.009	22.936	0.001	0.001	0.000	0.000	0.000	0.000
37	A	38	THR	0	-0.031	-0.016	18.492	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	39	ILE	0	0.028	0.012	17.556	0.011	0.011	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.014	-0.005	12.873	0.073	0.073	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.006	-0.018	14.160	0.056	0.056	0.000	0.000	0.000	0.000
41	A	42	GLY	0	0.064	0.047	13.172	-0.156	-0.156	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.059	-0.044	7.554	0.171	0.171	0.000	0.000	0.000	0.000
43	A	44	SER	0	-0.023	-0.005	8.659	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	45	GLN	0	-0.055	-0.015	10.656	0.212	0.212	0.000	0.000	0.000	0.000
45	A	46	ILE	0	0.015	0.001	12.717	0.020	0.020	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.008	0.012	15.486	0.039	0.039	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.026	0.009	18.166	0.023	0.023	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.816	0.878	20.505	0.045	0.045	0.000	0.000	0.000	0.000
49	A	50	ALA	0	0.048	0.018	23.466	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.038	-0.014	25.797	0.013	0.013	0.000	0.000	0.000	0.000
51	A	52	ALA	0	0.001	0.009	26.728	0.002	0.002	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.862	-0.930	29.405	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	54	GLY	0	-0.065	-0.034	32.480	0.006	0.006	0.000	0.000	0.000	0.000
54	A	55	THR	0	-0.086	-0.046	27.912	0.000	0.000	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.876	0.904	28.020	0.060	0.060	0.000	0.000	0.000	0.000
56	A	57	PRO	0	-0.016	-0.005	22.658	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	PHE	0	-0.048	-0.017	22.109	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.018	-0.027	16.806	0.021	0.021	0.000	0.000	0.000	0.000
59	A	60	HIS	0	-0.028	0.001	14.745	0.033	0.033	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.007	-0.019	14.309	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	62	ALA	0	0.028	0.038	13.555	0.015	0.015	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.011	-0.014	13.013	-0.139	-0.139	0.000	0.000	0.000	0.000
63	A	64	ASN	0	-0.041	-0.023	9.613	0.333	0.333	0.000	0.000	0.000	0.000
64	A	65	ILE	0	0.005	0.002	13.469	0.023	0.023	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.025	0.008	15.397	-0.043	-0.043	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.006	0.015	16.664	0.052	0.052	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.013	-0.005	17.998	0.009	0.009	0.000	0.000	0.000	0.000
68	A	69	HIS	0	-0.001	-0.010	19.629	-0.014	-0.014	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.013	0.010	20.790	0.020	0.020	0.000	0.000	0.000	0.000
70	A	71	GLN	0	0.033	-0.003	22.120	0.012	0.012	0.000	0.000	0.000	0.000
71	A	72	GLU	-1	-0.864	-0.929	24.423	-0.321	-0.321	0.000	0.000	0.000	0.000
72	A	73	GLY	0	0.027	0.013	22.259	0.008	0.008	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.825	0.880	23.251	0.240	0.240	0.000	0.000	0.000	0.000
74	A	75	ALA	0	-0.020	-0.006	25.487	0.017	0.017	0.000	0.000	0.000	0.000
75	A	76	TRP	0	-0.021	-0.010	22.009	0.006	0.006	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.010	0.004	22.644	0.009	0.009	0.000	0.000	0.000	0.000
77	A	78	SER	0	-0.036	-0.030	25.987	0.019	0.019	0.000	0.000	0.000	0.000
78	A	79	GLY	0	-0.042	-0.010	29.300	0.018	0.018	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.054	-0.032	26.822	0.011	0.011	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.025	-0.022	29.548	0.009	0.009	0.000	0.000	0.000	0.000
81	A	82	GLU	-1	-0.932	-0.954	30.039	-0.165	-0.165	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.044	-0.017	26.950	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.035	-0.007	24.870	0.014	0.014	0.000	0.000	0.000	0.000
84	A	85	THR	0	-0.020	-0.022	27.901	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	86	GLU	-1	-0.774	-0.861	26.576	-0.126	-0.126	0.000	0.000	0.000	0.000
86	A	87	ASN	0	-0.101	-0.064	29.008	0.004	0.004	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.945	-0.967	32.023	-0.108	-0.108	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.942	-0.946	29.255	-0.163	-0.163	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.803	-0.904	29.229	-0.206	-0.206	0.000	0.000	0.000	0.000
90	A	91	GLN	0	0.009	0.005	25.434	-0.036	-0.036	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.024	0.015	22.454	0.022	0.022	0.000	0.000	0.000	0.000
92	A	93	TYR	0	-0.036	-0.046	20.954	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.003	0.009	18.071	0.044	0.044	0.000	0.000	0.000	0.000
94	A	95	PRO	0	0.020	0.000	18.514	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	96	PHE	0	-0.079	-0.032	13.837	0.003	0.003	0.000	0.000	0.000	0.000
96	A	97	PHE	0	0.033	0.016	12.211	-0.030	-0.030	0.000	0.000	0.000	0.000
97	A	98	ASN	0	-0.050	-0.017	15.014	-0.048	-0.048	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.024	0.023	15.642	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	100	TYR	0	-0.045	0.002	17.747	0.066	0.066	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.004	-0.026	18.123	-0.068	-0.068	0.000	0.000	0.000	0.000
101	A	102	CYS	0	-0.061	-0.018	20.554	0.048	0.048	0.000	0.000	0.000	0.000
102	A	103	TYR	0	0.010	-0.021	19.075	-0.026	-0.026	0.000	0.000	0.000	0.000
103	A	104	VAL	0	0.041	0.029	23.353	0.020	0.020	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.840	-0.903	23.734	-0.159	-0.159	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.736	-0.824	22.659	-0.206	-0.206	0.000	0.000	0.000	0.000
106	A	107	PRO	0	-0.015	-0.023	25.506	0.020	0.020	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.022	-0.034	24.339	0.023	0.023	0.000	0.000	0.000	0.000
108	A	109	GLY	0	-0.004	0.001	26.150	0.017	0.017	0.000	0.000	0.000	0.000
109	A	110	ASN	0	-0.080	-0.058	20.416	0.022	0.022	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.043	0.023	20.323	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	112	ILE	0	-0.033	-0.007	19.203	-0.031	-0.031	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.727	-0.846	17.494	-0.436	-0.436	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.053	-0.013	17.625	-0.068	-0.068	0.000	0.000	0.000	0.000
114	A	115	ILE	0	0.021	0.001	14.037	0.048	0.048	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.036	-0.028	15.667	-0.079	-0.079	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.876	0.922	10.283	1.236	1.236	0.000	0.000	0.000	0.000
117	A	118	GLN	0	-0.065	-0.048	14.771	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	119	GLN	0	-0.068	-0.034	15.322	0.055	0.055	0.000	0.000	0.000	0.000
119	A	120	ALA	0	-0.025	-0.005	10.198	0.032	0.032	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.065	0.043	10.462	-0.261	-0.261	0.000	0.000	0.000	0.000
121	A	122	PRO	0	-0.032	-0.004	11.715	0.133	0.133	0.000	0.000	0.000	0.000
122	A	123	VAL	0	0.015	0.008	14.372	0.031	0.031	0.000	0.000	0.000	0.000
123	A	124	LEU	0	-0.062	-0.044	15.906	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.934	-0.954	19.613	-0.267	-0.267	0.000	0.000	0.000	0.000
125	A	126	LYS	1	0.873	0.922	18.565	0.540	0.540	0.000	0.000	0.000	0.000
126	A	127	PRO	0	-0.001	0.005	23.675	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	128	PHE	0	0.020	0.017	19.249	-0.018	-0.018	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.048	-0.059	22.333	0.027	0.027	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.085	0.049	21.485	-0.041	-0.041	0.000	0.000	0.000	0.000
130	A	131	ASP	-1	-0.826	-0.877	19.777	-0.436	-0.436	0.000	0.000	0.000	0.000
131	A	132	GLN	0	-0.078	-0.028	18.189	-0.058	-0.058	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.009	0.007	16.372	-0.049	-0.049	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.051	-0.024	11.753	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	135	SER	0	0.023	-0.005	8.452	0.011	0.011	0.000	0.000	0.000	0.000
135	A	136	ILE	0	-0.006	0.000	9.692	0.237	0.237	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.023	0.008	8.643	-0.348	-0.348	0.000	0.000	0.000	0.000
137	A	138	GLU	-1	-0.861	-0.946	9.334	-0.670	-0.670	0.000	0.000	0.000	0.000
138	A	139	ILE	0	0.019	0.013	9.342	0.049	0.049	0.000	0.000	0.000	0.000
139	A	140	ASN	0	0.003	0.011	11.837	0.019	0.019	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.012	-0.014	10.484	0.042	0.042	0.000	0.000	0.000	0.000
141	A	142	THR	0	0.006	0.006	14.109	0.009	0.009	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.023	-0.023	16.933	0.020	0.020	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.037	-0.053	18.975	-0.015	-0.015	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.895	-0.942	20.089	0.210	0.210	0.000	0.000	0.000	0.000
145	A	146	VAL	0	0.019	0.009	17.108	0.036	0.036	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.908	-0.942	16.748	0.244	0.244	0.000	0.000	0.000	0.000
147	A	148	GLN	0	-0.039	-0.030	17.160	0.076	0.076	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.019	0.010	14.494	0.067	0.067	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.049	0.017	12.579	0.099	0.099	0.000	0.000	0.000	0.000
150	A	151	THR	0	-0.053	-0.040	12.320	0.100	0.100	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.779	0.866	13.069	-0.305	-0.305	0.000	0.000	0.000	0.000
152	A	153	LEU	0	0.020	0.010	7.828	0.145	0.145	0.000	0.000	0.000	0.000
153	A	154	LYS	1	0.869	0.936	8.187	-0.472	-0.472	0.000	0.000	0.000	0.000
154	A	155	GLN	0	-0.066	-0.048	10.210	0.076	0.076	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.026	0.004	7.758	-0.038	-0.038	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.961	-0.984	6.285	2.320	2.320	0.000	0.000	0.000	0.000
157	A	158	LEU	0	-0.003	0.014	3.680	0.015	0.277	0.002	-0.033	-0.231	0.000
158	A	159	PRO	0	-0.034	-0.016	4.579	-0.334	-0.249	-0.001	-0.005	-0.078	0.000
159	A	160	VAL	0	0.021	0.013	7.507	-0.242	-0.242	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.882	0.946	10.842	-0.110	-0.110	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.045	0.015	14.399	-0.037	-0.037	0.000	0.000	0.000	0.000
162	A	163	ASP	-1	-0.889	-0.941	16.739	0.222	0.222	0.000	0.000	0.000	0.000
163	A	164	GLN	0	-0.077	-0.058	16.851	-0.051	-0.051	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.020	0.011	14.085	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.876	-0.949	18.137	0.063	0.063	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.001	-0.007	20.372	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	168	ALA	0	-0.009	0.004	21.726	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	169	GLY	0	-0.049	-0.038	21.451	-0.020	-0.020	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.035	-0.015	16.386	0.017	0.017	0.000	0.000	0.000	0.000
170	A	171	ASN	0	-0.035	-0.021	14.864	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	172	PHE	0	0.016	0.009	12.118	0.015	0.015	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.036	-0.013	7.507	0.066	0.066	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.016	-0.004	5.520	-0.017	-0.017	0.000	0.000	0.000	0.000
174	A	175	ASP	-1	-0.872	-0.949	5.050	0.093	0.093	0.000	0.000	0.000	0.000
175	A	176	GLN	0	-0.104	-0.049	5.606	-1.263	-1.263	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.818	-0.899	5.670	-3.621	-3.621	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.013	0.037	2.821	0.096	0.604	0.104	-0.152	-0.460	0.000
178	A	179	PHE	0	-0.045	-0.027	6.439	0.213	0.213	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.023	0.012	6.391	0.087	0.087	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.004	-0.001	9.142	0.052	0.052	0.000	0.000	0.000	0.000
181	A	182	LEU	0	-0.012	0.011	12.531	0.028	0.028	0.000	0.000	0.000	0.000
182	A	183	GLY	0	0.043	0.011	14.229	-0.016	-0.016	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.004	0.027	18.087	0.011	0.011	0.000	0.000	0.000	0.000
184	A	185	PRO	0	-0.004	-0.009	21.494	-0.021	-0.021	0.000	0.000	0.000	0.000
185	A	186	GLY	0	-0.047	-0.024	23.608	0.005	0.005	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.910	0.951	23.719	0.024	0.024	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.778	0.866	24.854	0.110	0.110	0.000	0.000	0.000	0.000
188	A	189	TRP	0	0.030	0.011	16.613	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.027	-0.017	22.201	0.006	0.006	0.000	0.000	0.000	0.000
190	A	191	PHE	0	-0.021	-0.012	23.337	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	192	SER	0	0.035	0.006	25.138	0.006	0.006	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.933	-0.969	26.818	-0.081	-0.081	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.831	0.940	25.489	0.112	0.112	0.000	0.000	0.000	0.000
194	A	195	VAL	0	-0.002	-0.008	25.683	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.009	0.008	21.579	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	197	VAL	0	-0.034	-0.023	22.691	0.016	0.016	0.000	0.000	0.000	0.000
197	A	198	ILE	0	0.000	0.014	21.214	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	199	TYR	0	0.021	0.008	20.611	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	200	PRO	0	-0.014	0.017	19.467	0.010	0.010	0.000	0.000	0.000	0.000
200	A	201	LEU	0	-0.005	0.005	13.411	-0.037	-0.037	0.000	0.000	0.000	0.000
201	A	202	GLN	0	-0.027	-0.023	14.172	0.021	0.021	0.000	0.000	0.000	0.000
202	A	203	MET	0	0.020	0.020	6.512	-0.239	-0.239	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.776	-0.864	7.638	0.034	0.034	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.026	0.021	2.584	-3.952	-1.981	1.415	-1.085	-2.301	0.011
205	A	206	ASP	-1	-0.784	-0.857	1.586	-24.842	-34.756	23.393	-8.594	-4.884	-0.077
206	A	207	ASN	0	-0.009	-0.003	2.342	-1.908	0.827	0.628	-1.411	-1.951	0.005
207	A	208	GLY	0	-0.018	-0.003	4.031	0.002	0.108	0.002	-0.043	-0.066	0.000
208	A	209	VAL	0	-0.031	-0.009	5.548	-0.514	-0.514	0.000	0.000	0.000	0.000
209	A	210	SER	0	-0.014	0.006	6.947	0.014	0.014	0.000	0.000	0.000	0.000
210	A	211	LEU	0	-0.017	-0.007	8.416	0.020	0.020	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.001	-0.001	11.854	-0.106	-0.106	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.001	0.017	14.535	0.050	0.050	0.000	0.000	0.000	0.000
213	A	214	THR	0	0.007	0.000	16.856	-0.030	-0.030	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.812	-0.902	20.595	0.105	0.105	0.000	0.000	0.000	0.000
215	A	216	THR	0	-0.031	-0.036	23.597	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.024	0.021	20.283	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	218	GLU	-1	-0.808	-0.866	18.927	0.277	0.277	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.029	0.020	11.582	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.011	-0.006	15.540	0.028	0.028	0.000	0.000	0.000	0.000
220	A	221	ILE	0	0.018	0.000	9.912	0.021	0.021	0.000	0.000	0.000	0.000
221	A	222	LEU	0	-0.093	-0.052	12.037	-0.132	-0.132	0.000	0.000	0.000	0.000

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