FMO DATABASE

FMODB ID: QY31Y

Calculation Name: 2QQ5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QQ5

Chain ID: A

ChEMBL ID:

UniProt ID: Q96LJ7

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	238
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2865170.118473
FMO2-HF: Nuclear repulsion	2773854.776217
FMO2-HF: Total energy	-91315.342256
FMO2-MP2: Total energy	-91574.785989

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:3:ALA)

Summations of interaction energy for fragment #1(A:3:ALA)

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.
-1.877	2.28	3.627	-3.169	-4.616	-0.014

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.032 / q_NPA : 0.020

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	5	MET	0	-0.007	0.005	3.621	-0.495	1.679	-0.004	-1.112	-1.058	0.002
4	A	6	ASN	0	-0.003	0.000	2.357	0.709	2.327	0.757	-0.826	-1.549	-0.001
5	A	7	GLY	0	-0.004	0.006	3.909	0.089	0.292	0.007	-0.067	-0.144	0.000
6	A	8	GLN	0	-0.048	-0.015	7.000	0.439	0.439	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.001	0.004	9.028	0.082	0.082	0.000	0.000	0.000	0.000
8	A	10	CYS	0	-0.040	-0.010	10.555	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.043	0.026	13.166	0.063	0.063	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.024	-0.010	14.871	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.064	0.035	17.835	0.027	0.027	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.022	0.016	21.215	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.017	-0.003	18.164	0.006	0.006	0.000	0.000	0.000	0.000
14	A	16	SER	0	0.011	-0.010	19.766	0.006	0.006	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.919	0.966	22.040	0.068	0.068	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.004	0.005	21.610	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	19	ILE	0	0.075	0.025	19.562	0.000	0.000	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.038	0.025	18.089	-0.022	-0.022	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.806	0.879	16.883	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	22	GLY	0	-0.004	-0.002	15.427	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.010	-0.012	13.696	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.018	0.009	12.140	-0.067	-0.067	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.023	-0.004	11.153	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.043	-0.020	9.245	0.008	0.008	0.000	0.000	0.000	0.000
25	A	27	LEU	0	0.040	0.011	7.506	-0.157	-0.157	0.000	0.000	0.000	0.000
26	A	28	CYS	0	-0.039	-0.002	6.653	-0.254	-0.254	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.847	0.927	5.574	0.044	0.044	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.008	0.002	3.544	-0.268	0.168	0.010	-0.123	-0.322	-0.001
29	A	31	GLY	0	-0.016	-0.020	2.337	-2.568	-2.345	2.825	-1.611	-1.437	-0.014
30	A	32	ALA	0	-0.003	0.010	3.311	0.532	0.035	0.032	0.570	-0.106	0.000
31	A	33	THR	0	0.008	0.005	6.677	0.339	0.339	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.032	-0.030	9.691	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	35	TYR	0	0.023	-0.001	12.259	0.069	0.069	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.047	-0.024	15.331	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	37	THR	0	0.048	0.016	18.068	0.024	0.024	0.000	0.000	0.000	0.000
36	A	38	GLY	0	0.006	-0.015	21.830	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.878	0.935	25.050	0.088	0.088	0.000	0.000	0.000	0.000
38	A	40	HIS	0	0.026	0.026	26.866	0.000	0.000	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.054	0.017	23.397	0.000	0.000	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.817	-0.902	24.120	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.013	-0.031	23.659	0.006	0.006	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.043	-0.016	20.793	0.002	0.002	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.990	0.989	19.597	0.002	0.002	0.000	0.000	0.000	0.000
44	A	46	VAL	0	-0.019	0.019	19.755	0.016	0.016	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.006	-0.007	16.429	0.013	0.013	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.025	-0.001	15.405	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	49	GLN	0	-0.033	-0.014	14.659	0.028	0.028	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.796	-0.864	14.906	0.053	0.053	0.000	0.000	0.000	0.000
49	A	51	ALA	0	0.006	-0.016	11.854	0.029	0.029	0.000	0.000	0.000	0.000
50	A	52	GLN	0	-0.019	-0.016	10.280	0.007	0.007	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.050	-0.017	10.525	0.095	0.095	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.077	-0.033	8.671	0.072	0.072	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.009	0.010	5.604	0.215	0.215	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.015	0.016	5.255	-0.245	-0.245	0.000	0.000	0.000	0.000
55	A	57	GLN	0	-0.011	-0.014	6.323	0.123	0.123	0.000	0.000	0.000	0.000
56	A	58	CYS	0	-0.024	0.005	10.050	-0.102	-0.102	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.013	0.011	13.103	0.046	0.046	0.000	0.000	0.000	0.000
58	A	60	PRO	0	-0.041	-0.027	16.424	-0.019	-0.019	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.022	0.021	19.779	0.007	0.007	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.035	-0.022	22.261	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	63	CYS	0	0.011	0.006	24.977	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.834	-0.887	26.775	-0.082	-0.082	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.015	0.005	26.952	0.002	0.002	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.074	-0.052	28.953	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	GLN	0	0.008	0.003	31.781	0.005	0.005	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.767	-0.842	31.135	-0.109	-0.109	0.000	0.000	0.000	0.000
67	A	69	SER	0	0.038	0.018	30.845	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.808	-0.905	28.674	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.026	-0.023	26.034	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.840	0.910	25.990	0.089	0.089	0.000	0.000	0.000	0.000
71	A	73	SER	0	0.005	0.010	26.604	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.008	0.002	20.456	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	75	PHE	0	0.006	-0.017	20.365	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.883	-0.945	22.602	-0.123	-0.123	0.000	0.000	0.000	0.000
75	A	77	GLN	0	-0.107	-0.063	20.299	0.009	0.009	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.032	-0.019	17.052	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.907	-0.955	18.909	-0.201	-0.201	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.861	0.929	21.005	0.100	0.100	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.809	-0.883	17.676	-0.110	-0.110	0.000	0.000	0.000	0.000
80	A	82	GLN	0	-0.036	-0.023	13.626	-0.046	-0.046	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.071	-0.030	16.748	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.054	0.037	19.594	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.786	0.869	10.907	0.835	0.835	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.016	-0.016	15.464	0.016	0.016	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.756	-0.829	12.234	-0.825	-0.825	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.000	-0.019	12.229	0.022	0.022	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.001	0.007	15.041	0.034	0.034	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.018	-0.015	15.639	0.005	0.005	0.000	0.000	0.000	0.000
89	A	91	ASN	0	0.012	0.006	18.779	0.034	0.034	0.000	0.000	0.000	0.000
90	A	92	ASN	0	-0.023	-0.031	20.958	0.008	0.008	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.013	-0.013	22.878	0.009	0.009	0.000	0.000	0.000	0.000
92	A	94	TYR	0	-0.005	0.009	24.522	0.002	0.002	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.002	0.000	27.621	0.009	0.009	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.093	0.053	30.694	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.021	-0.016	29.200	0.004	0.004	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.023	-0.021	32.533	0.003	0.003	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.039	0.020	34.578	0.004	0.004	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.001	0.019	33.892	0.003	0.003	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.017	-0.005	32.866	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	ASN	0	-0.042	-0.027	37.270	0.004	0.004	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.053	-0.039	40.143	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.886	0.932	38.935	0.032	0.032	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.030	-0.017	42.009	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.807	0.908	44.459	0.035	0.035	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.046	0.027	44.786	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.011	-0.018	44.734	0.001	0.001	0.000	0.000	0.000	0.000
107	A	109	TRP	0	0.013	0.011	46.084	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.844	-0.910	48.533	-0.032	-0.032	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.025	-0.011	43.585	0.001	0.001	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.022	0.001	44.729	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.052	0.024	44.451	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	114	SER	0	0.032	0.014	42.389	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	115	MET	0	-0.023	0.000	39.755	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	116	TRP	0	0.012	0.003	38.244	-0.004	-0.004	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.903	-0.960	37.588	-0.070	-0.070	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.917	-0.970	36.000	-0.057	-0.057	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.074	-0.034	33.722	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	120	ASN	0	-0.039	-0.029	32.821	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	121	ASN	0	0.052	0.048	34.129	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.004	-0.013	28.802	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	123	GLY	0	-0.022	-0.011	29.005	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.017	-0.007	29.984	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.862	0.922	30.788	0.078	0.078	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.054	0.019	29.671	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	127	HIS	0	0.011	0.005	25.557	-0.014	-0.014	0.000	0.000	0.000	0.000
126	A	128	TYR	0	0.021	0.033	27.006	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	129	PHE	0	-0.019	-0.009	28.779	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	130	CYS	0	-0.028	-0.018	23.777	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	131	SER	0	0.017	-0.008	24.258	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.024	-0.002	25.217	-0.012	-0.012	0.000	0.000	0.000	0.000
131	A	133	TYR	0	-0.063	-0.077	25.018	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.046	0.025	21.624	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.019	0.001	21.911	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.863	0.935	24.159	0.143	0.143	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.001	0.022	20.099	0.008	0.008	0.000	0.000	0.000	0.000
136	A	138	MET	0	-0.051	-0.015	17.398	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.017	-0.012	20.617	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	140	PRO	0	-0.032	-0.019	23.094	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.004	0.015	18.428	0.004	0.004	0.000	0.000	0.000	0.000
140	A	142	GLY	0	-0.023	0.004	19.879	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	143	GLN	0	-0.056	-0.028	13.853	0.002	0.002	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.066	0.016	16.540	0.012	0.012	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.054	-0.021	14.953	0.031	0.031	0.000	0.000	0.000	0.000
144	A	146	ILE	0	0.024	0.010	17.652	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.006	-0.001	17.238	0.006	0.006	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.007	0.001	20.470	0.015	0.015	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.037	-0.009	19.770	0.002	0.002	0.000	0.000	0.000	0.000
148	A	150	SER	0	-0.013	-0.042	23.748	0.020	0.020	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.018	-0.013	26.645	0.004	0.004	0.000	0.000	0.000	0.000
150	A	152	PRO	0	0.079	0.025	29.252	0.001	0.001	0.000	0.000	0.000	0.000
151	A	153	GLY	0	-0.006	0.003	32.387	0.005	0.005	0.000	0.000	0.000	0.000
152	A	154	SER	0	-0.062	-0.049	31.571	0.006	0.006	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.034	-0.016	33.817	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	GLN	0	-0.058	-0.027	35.771	0.009	0.009	0.000	0.000	0.000	0.000
155	A	157	TYR	0	-0.004	-0.005	38.124	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	MET	0	-0.004	0.009	33.630	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	159	PHE	0	0.038	0.013	32.500	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	160	ASN	0	0.046	0.023	38.262	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	VAL	0	0.065	0.030	38.975	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	162	PRO	0	0.014	0.005	38.426	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	163	TYR	0	0.032	0.020	30.651	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.022	0.019	34.706	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.019	0.002	35.954	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.053	0.026	34.302	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	167	LYS	1	0.848	0.924	28.621	0.108	0.108	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.036	0.017	31.847	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.025	-0.005	33.721	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	170	CYS	0	-0.043	-0.006	28.329	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.697	-0.799	28.782	-0.160	-0.160	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.789	0.878	29.958	0.114	0.114	0.000	0.000	0.000	0.000
171	A	173	LEU	0	0.030	0.018	28.514	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.027	0.003	25.895	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.021	0.011	27.350	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.799	-0.883	29.749	-0.134	-0.134	0.000	0.000	0.000	0.000
175	A	177	CYS	0	-0.029	-0.026	26.879	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.014	0.001	26.313	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.036	-0.014	27.297	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.938	-0.967	30.319	-0.151	-0.151	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.033	-0.025	23.951	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	182	ARG	1	0.915	0.959	26.057	0.212	0.212	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.848	0.916	26.856	0.160	0.160	0.000	0.000	0.000	0.000
182	A	184	HIS	0	-0.009	-0.002	25.700	0.020	0.020	0.000	0.000	0.000	0.000
183	A	185	GLY	0	0.033	0.034	22.758	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.029	-0.007	20.667	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.024	-0.017	19.778	0.032	0.032	0.000	0.000	0.000	0.000
186	A	188	CYS	0	-0.058	-0.020	21.240	-0.010	-0.010	0.000	0.000	0.000	0.000
187	A	189	VAL	0	-0.016	0.007	20.019	0.015	0.015	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.021	-0.035	23.090	0.000	0.000	0.000	0.000	0.000	0.000
189	A	191	LEU	0	0.007	0.000	18.453	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	192	TRP	0	-0.009	-0.015	22.603	0.019	0.019	0.000	0.000	0.000	0.000
191	A	193	PRO	0	-0.002	0.000	20.785	0.002	0.002	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.065	0.032	22.510	0.008	0.008	0.000	0.000	0.000	0.000
193	A	195	ILE	0	-0.035	-0.021	25.526	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.027	0.010	23.262	0.008	0.008	0.000	0.000	0.000	0.000
195	A	197	GLN	0	0.016	0.010	26.349	0.004	0.004	0.000	0.000	0.000	0.000
196	A	198	THR	0	0.047	0.018	29.268	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.808	-0.873	31.700	-0.032	-0.032	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.045	-0.022	31.575	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.075	-0.029	31.231	0.001	0.001	0.000	0.000	0.000	0.000
200	A	224	SER	0	0.103	0.057	23.797	0.004	0.004	0.000	0.000	0.000	0.000
201	A	225	SER	0	-0.010	-0.025	23.928	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	226	ALA	0	0.008	0.014	21.553	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	227	GLU	-1	-0.777	-0.871	18.348	-0.085	-0.085	0.000	0.000	0.000	0.000
204	A	228	THR	0	-0.029	-0.025	19.146	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	229	THR	0	-0.095	-0.058	18.803	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	230	GLU	-1	-0.761	-0.873	13.059	-0.067	-0.067	0.000	0.000	0.000	0.000
207	A	231	LEU	0	-0.005	0.001	14.698	-0.050	-0.050	0.000	0.000	0.000	0.000
208	A	232	SER	0	0.045	0.010	16.265	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	233	GLY	0	0.017	0.004	13.249	-0.035	-0.035	0.000	0.000	0.000	0.000
210	A	234	LYS	1	0.789	0.886	11.740	0.014	0.014	0.000	0.000	0.000	0.000
211	A	235	CYS	0	-0.073	-0.015	12.732	-0.052	-0.052	0.000	0.000	0.000	0.000
212	A	236	VAL	0	0.009	0.000	12.894	-0.038	-0.038	0.000	0.000	0.000	0.000
213	A	237	VAL	0	0.031	0.010	7.497	-0.067	-0.067	0.000	0.000	0.000	0.000
214	A	238	ALA	0	0.005	0.025	10.190	-0.165	-0.165	0.000	0.000	0.000	0.000
215	A	239	LEU	0	-0.018	-0.020	12.155	-0.026	-0.026	0.000	0.000	0.000	0.000
216	A	240	ALA	0	-0.006	-0.007	10.807	0.032	0.032	0.000	0.000	0.000	0.000
217	A	241	THR	0	-0.035	-0.033	7.640	-0.168	-0.168	0.000	0.000	0.000	0.000
218	A	242	ASP	-1	-0.727	-0.802	10.912	-0.442	-0.442	0.000	0.000	0.000	0.000
219	A	243	PRO	0	0.027	0.004	13.707	0.042	0.042	0.000	0.000	0.000	0.000
220	A	244	ASN	0	-0.060	-0.029	16.060	0.082	0.082	0.000	0.000	0.000	0.000
221	A	245	ILE	0	0.031	0.049	16.875	0.072	0.072	0.000	0.000	0.000	0.000
222	A	246	LEU	0	0.071	0.036	18.943	0.046	0.046	0.000	0.000	0.000	0.000
223	A	247	SER	0	-0.096	-0.069	21.945	0.042	0.042	0.000	0.000	0.000	0.000
224	A	248	LEU	0	-0.030	-0.024	19.446	0.033	0.033	0.000	0.000	0.000	0.000
225	A	249	SER	0	0.020	0.017	22.878	0.019	0.019	0.000	0.000	0.000	0.000
226	A	250	GLY	0	0.018	0.006	23.999	0.018	0.018	0.000	0.000	0.000	0.000
227	A	251	LYS	1	0.838	0.927	25.524	0.230	0.230	0.000	0.000	0.000	0.000
228	A	252	VAL	0	0.032	0.025	25.509	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	253	LEU	0	-0.007	-0.005	20.663	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	254	PRO	0	0.033	0.014	23.106	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	255	SER	0	0.027	-0.001	20.180	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	256	CYS	0	-0.022	-0.017	20.457	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	257	ASP	-1	-0.840	-0.913	22.895	-0.139	-0.139	0.000	0.000	0.000	0.000
234	A	258	LEU	0	0.009	0.007	18.041	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	259	ALA	0	0.015	0.003	17.993	-0.022	-0.022	0.000	0.000	0.000	0.000
236	A	260	ARG	1	0.814	0.900	18.967	0.125	0.125	0.000	0.000	0.000	0.000
237	A	261	ARG	1	0.804	0.914	18.501	0.355	0.355	0.000	0.000	0.000	0.000
238	A	262	TYR	0	-0.067	-0.069	14.461	-0.019	-0.019	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)