FMO DATABASE

FMODB ID: R9J58

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2855934.153493
FMO2-HF: Nuclear repulsion	2764619.028056
FMO2-HF: Total energy	-91315.125437
FMO2-MP2: Total energy	-91574.67317

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.
-2.188	2.227	2.126	-2.651	-3.892	-0.009

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 : 0.024 / q_NPA : 0.014

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	-0.017	-0.004	3.539	-0.518	1.546	-0.008	-1.007	-1.050	0.003
4	A	6	ASN	0	0.014	0.010	2.372	0.863	2.235	0.505	-0.613	-1.264	-0.001
5	A	7	GLY	0	-0.020	-0.005	3.973	0.086	0.226	0.005	-0.046	-0.100	0.000
6	A	8	GLN	0	-0.036	-0.005	7.072	0.485	0.485	0.000	0.000	0.000	0.000
7	A	9	VAL	0	0.017	0.013	9.128	0.069	0.069	0.000	0.000	0.000	0.000
8	A	10	CYS	0	-0.049	-0.020	10.689	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	11	VAL	0	0.037	0.023	13.358	0.055	0.055	0.000	0.000	0.000	0.000
10	A	12	VAL	0	-0.020	-0.004	14.608	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.054	0.027	17.504	0.027	0.027	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.025	0.015	20.974	0.000	0.000	0.000	0.000	0.000	0.000
13	A	15	ALA	0	0.034	0.002	18.019	0.006	0.006	0.000	0.000	0.000	0.000
14	A	16	SER	0	0.012	0.006	19.556	0.008	0.008	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.947	0.976	22.163	0.061	0.061	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.004	0.003	22.006	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	19	ILE	0	0.080	0.025	19.952	0.001	0.001	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.047	0.026	18.474	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.810	0.899	17.094	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	22	GLY	0	0.007	0.004	15.759	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	23	ILE	0	0.009	-0.014	14.008	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.017	0.014	12.394	-0.058	-0.058	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.021	0.004	11.217	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	26	GLN	0	-0.043	-0.019	9.751	0.019	0.019	0.000	0.000	0.000	0.000
25	A	27	LEU	0	0.037	0.009	7.902	-0.110	-0.110	0.000	0.000	0.000	0.000
26	A	28	CYS	0	-0.030	-0.001	6.683	-0.250	-0.250	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.876	0.952	5.653	-0.117	-0.117	0.000	0.000	0.000	0.000
28	A	30	ALA	0	-0.023	-0.009	3.923	-0.045	0.309	0.001	-0.089	-0.267	0.000
29	A	31	GLY	0	-0.016	-0.014	2.497	-3.221	-2.440	1.597	-1.252	-1.125	-0.011
30	A	32	ALA	0	-0.011	0.010	3.330	0.398	0.102	0.026	0.356	-0.086	0.000
31	A	33	THR	0	0.017	0.006	6.835	0.315	0.315	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.038	-0.031	9.715	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	35	TYR	0	0.013	0.002	12.302	0.064	0.064	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.046	-0.015	15.269	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	37	THR	0	0.074	0.028	17.924	0.022	0.022	0.000	0.000	0.000	0.000
36	A	38	GLY	0	-0.037	-0.039	21.640	0.002	0.002	0.000	0.000	0.000	0.000
37	A	39	ARG	1	0.939	0.982	24.771	0.086	0.086	0.000	0.000	0.000	0.000
38	A	40	HIS	0	0.043	0.030	26.767	0.002	0.002	0.000	0.000	0.000	0.000
39	A	41	LEU	0	0.054	0.021	23.220	0.000	0.000	0.000	0.000	0.000	0.000
40	A	42	ASP	-1	-0.844	-0.922	23.921	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.003	-0.021	23.856	0.005	0.005	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.045	-0.016	20.705	0.004	0.004	0.000	0.000	0.000	0.000
43	A	45	ARG	1	0.972	0.977	19.520	0.012	0.012	0.000	0.000	0.000	0.000
44	A	46	VAL	0	0.013	0.025	19.548	0.012	0.012	0.000	0.000	0.000	0.000
45	A	47	VAL	0	-0.017	-0.012	16.435	0.013	0.013	0.000	0.000	0.000	0.000
46	A	48	ALA	0	0.031	0.007	15.317	0.002	0.002	0.000	0.000	0.000	0.000
47	A	49	GLN	0	-0.016	0.005	14.637	0.022	0.022	0.000	0.000	0.000	0.000
48	A	50	GLU	-1	-0.819	-0.884	15.135	0.072	0.072	0.000	0.000	0.000	0.000
49	A	51	ALA	0	-0.017	-0.037	11.894	0.034	0.034	0.000	0.000	0.000	0.000
50	A	52	GLN	0	-0.006	-0.013	10.385	0.018	0.018	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.043	-0.009	10.415	0.075	0.075	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.095	-0.038	8.883	0.098	0.098	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.022	0.015	5.824	0.246	0.246	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.011	0.015	5.470	-0.216	-0.216	0.000	0.000	0.000	0.000
55	A	57	GLN	0	-0.039	-0.019	6.655	0.149	0.149	0.000	0.000	0.000	0.000
56	A	58	CYS	0	-0.012	0.002	10.404	-0.083	-0.083	0.000	0.000	0.000	0.000
57	A	59	VAL	0	0.009	0.005	13.189	0.047	0.047	0.000	0.000	0.000	0.000
58	A	60	PRO	0	-0.043	-0.032	16.492	-0.017	-0.017	0.000	0.000	0.000	0.000
59	A	61	VAL	0	0.022	0.018	19.558	0.005	0.005	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.040	-0.022	22.202	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	63	CYS	0	-0.016	-0.008	24.875	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.847	-0.914	26.695	-0.080	-0.080	0.000	0.000	0.000	0.000
63	A	65	SER	0	0.010	-0.007	26.837	0.003	0.003	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.074	-0.050	28.931	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	67	GLN	0	0.009	0.007	31.824	0.005	0.005	0.000	0.000	0.000	0.000
66	A	68	GLU	-1	-0.767	-0.853	31.330	-0.112	-0.112	0.000	0.000	0.000	0.000
67	A	69	SER	0	0.016	0.004	31.092	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.798	-0.902	28.927	-0.083	-0.083	0.000	0.000	0.000	0.000
69	A	71	VAL	0	-0.036	-0.016	25.998	-0.008	-0.008	0.000	0.000	0.000	0.000
70	A	72	ARG	1	0.865	0.922	26.314	0.094	0.094	0.000	0.000	0.000	0.000
71	A	73	SER	0	0.013	0.014	26.967	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	74	LEU	0	0.002	-0.001	20.708	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	75	PHE	0	-0.002	-0.025	20.538	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.890	-0.940	22.779	-0.131	-0.131	0.000	0.000	0.000	0.000
75	A	77	GLN	0	-0.103	-0.054	20.248	0.006	0.006	0.000	0.000	0.000	0.000
76	A	78	VAL	0	-0.016	-0.007	17.130	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.906	-0.946	18.798	-0.224	-0.224	0.000	0.000	0.000	0.000
78	A	80	ARG	1	0.908	0.951	20.823	0.116	0.116	0.000	0.000	0.000	0.000
79	A	81	GLU	-1	-0.850	-0.909	17.562	-0.140	-0.140	0.000	0.000	0.000	0.000
80	A	82	GLN	0	-0.039	-0.030	13.530	-0.049	-0.049	0.000	0.000	0.000	0.000
81	A	83	GLN	0	-0.082	-0.037	16.648	-0.027	-0.027	0.000	0.000	0.000	0.000
82	A	84	GLY	0	0.060	0.037	19.419	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.785	0.875	11.236	0.853	0.853	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.025	-0.022	15.636	0.009	0.009	0.000	0.000	0.000	0.000
85	A	87	ASP	-1	-0.763	-0.838	12.392	-0.824	-0.824	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.014	-0.011	12.322	0.023	0.023	0.000	0.000	0.000	0.000
87	A	89	LEU	0	-0.006	0.013	15.134	0.026	0.026	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.025	-0.015	15.786	0.008	0.008	0.000	0.000	0.000	0.000
89	A	91	ASN	0	0.005	-0.001	18.688	0.026	0.026	0.000	0.000	0.000	0.000
90	A	92	ASN	0	-0.029	-0.036	21.021	0.013	0.013	0.000	0.000	0.000	0.000
91	A	93	ALA	0	-0.010	-0.007	22.987	0.006	0.006	0.000	0.000	0.000	0.000
92	A	94	TYR	0	-0.031	-0.015	24.097	0.005	0.005	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.034	-0.023	27.582	0.009	0.009	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.124	0.067	30.462	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.012	-0.011	29.497	0.004	0.004	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.041	-0.029	32.679	0.003	0.003	0.000	0.000	0.000	0.000
97	A	99	THR	0	0.031	0.011	34.648	0.004	0.004	0.000	0.000	0.000	0.000
98	A	100	ILE	0	-0.005	0.014	34.014	0.002	0.002	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.020	-0.006	33.430	0.003	0.003	0.000	0.000	0.000	0.000
100	A	102	ASN	0	-0.023	-0.018	37.724	0.004	0.004	0.000	0.000	0.000	0.000
101	A	103	THR	0	-0.051	-0.021	40.554	0.002	0.002	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.885	0.934	39.340	0.025	0.025	0.000	0.000	0.000	0.000
103	A	105	ASN	0	-0.035	-0.026	42.360	0.000	0.000	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.819	0.925	44.817	0.030	0.030	0.000	0.000	0.000	0.000
105	A	107	ALA	0	0.022	0.007	45.280	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	108	PHE	0	0.025	-0.013	45.118	0.000	0.000	0.000	0.000	0.000	0.000
107	A	109	TRP	0	0.007	0.001	46.343	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	GLU	-1	-0.853	-0.906	48.817	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	111	THR	0	-0.016	-0.002	43.881	0.001	0.001	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.019	0.000	44.661	0.000	0.000	0.000	0.000	0.000	0.000
111	A	113	ALA	0	0.059	0.025	44.936	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	114	SER	0	0.030	0.007	42.946	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	115	MET	0	-0.018	0.007	39.973	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	116	TRP	0	0.009	0.004	38.351	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	117	ASP	-1	-0.906	-0.963	37.754	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	118	ASP	-1	-0.933	-0.970	36.224	-0.053	-0.053	0.000	0.000	0.000	0.000
117	A	119	ILE	0	-0.094	-0.053	34.021	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	120	ASN	0	-0.049	-0.038	33.084	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	121	ASN	0	0.097	0.067	34.345	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	122	VAL	0	0.010	-0.009	28.339	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	123	GLY	0	-0.039	-0.022	29.083	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.009	0.002	30.170	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.885	0.933	30.766	0.076	0.076	0.000	0.000	0.000	0.000
124	A	126	GLY	0	0.028	0.012	29.264	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	127	HIS	0	0.020	0.011	25.538	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	128	TYR	0	0.027	0.035	26.944	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	129	PHE	0	-0.010	-0.009	28.847	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	130	CYS	0	-0.035	-0.027	23.638	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	131	SER	0	0.002	-0.014	24.456	-0.021	-0.021	0.000	0.000	0.000	0.000
130	A	132	VAL	0	-0.011	0.007	25.521	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	133	TYR	0	-0.080	-0.080	25.488	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	134	GLY	0	0.048	0.026	22.062	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.043	0.011	22.149	-0.022	-0.022	0.000	0.000	0.000	0.000
134	A	136	ARG	1	0.850	0.933	24.275	0.145	0.145	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.012	0.016	20.192	0.003	0.003	0.000	0.000	0.000	0.000
136	A	138	MET	0	-0.052	-0.009	17.719	-0.007	-0.007	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.022	-0.012	20.975	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	140	PRO	0	-0.036	-0.023	23.294	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	ALA	0	0.000	0.008	18.655	0.003	0.003	0.000	0.000	0.000	0.000
140	A	142	GLY	0	-0.019	0.004	20.305	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	143	GLN	0	-0.040	-0.013	14.474	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	144	GLY	0	0.058	0.023	16.744	0.009	0.009	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.065	-0.030	15.130	0.039	0.039	0.000	0.000	0.000	0.000
144	A	146	ILE	0	0.021	0.011	17.726	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	147	VAL	0	-0.001	-0.008	17.261	0.012	0.012	0.000	0.000	0.000	0.000
146	A	148	VAL	0	0.015	0.010	20.362	0.012	0.012	0.000	0.000	0.000	0.000
147	A	149	ILE	0	-0.029	-0.002	19.934	0.001	0.001	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.003	-0.028	23.887	0.017	0.017	0.000	0.000	0.000	0.000
149	A	151	SER	0	-0.039	-0.033	26.885	0.005	0.005	0.000	0.000	0.000	0.000
150	A	152	PRO	0	0.093	0.035	29.433	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	GLY	0	-0.016	0.003	32.621	0.004	0.004	0.000	0.000	0.000	0.000
152	A	154	SER	0	-0.080	-0.061	31.928	0.005	0.005	0.000	0.000	0.000	0.000
153	A	155	LEU	0	-0.030	-0.015	34.149	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	GLN	0	-0.046	-0.015	36.743	0.006	0.006	0.000	0.000	0.000	0.000
155	A	157	TYR	0	0.002	0.008	38.283	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	158	MET	0	0.008	0.001	34.069	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	159	PHE	0	0.028	0.013	33.066	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	160	ASN	0	0.046	0.011	38.865	0.000	0.000	0.000	0.000	0.000	0.000
159	A	161	VAL	0	0.054	0.026	39.410	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	162	PRO	0	0.021	0.010	38.437	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	163	TYR	0	0.049	0.027	31.210	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.016	0.008	34.854	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	165	VAL	0	0.019	0.008	36.406	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.051	0.028	34.291	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	167	LYS	1	0.882	0.953	28.822	0.094	0.094	0.000	0.000	0.000	0.000
166	A	168	ALA	0	0.040	0.024	32.180	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	169	ALA	0	-0.030	-0.009	33.937	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	170	CYS	0	-0.047	-0.025	28.546	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.703	-0.815	29.083	-0.146	-0.146	0.000	0.000	0.000	0.000
170	A	172	LYS	1	0.774	0.867	30.290	0.107	0.107	0.000	0.000	0.000	0.000
171	A	173	LEU	0	0.010	0.013	28.252	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	174	ALA	0	0.027	-0.005	26.090	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.009	0.003	27.542	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	176	ASP	-1	-0.784	-0.877	30.004	-0.127	-0.127	0.000	0.000	0.000	0.000
175	A	177	CYS	0	-0.022	-0.020	27.086	0.000	0.000	0.000	0.000	0.000	0.000
176	A	178	ALA	0	-0.007	0.002	26.521	-0.009	-0.009	0.000	0.000	0.000	0.000
177	A	179	HIS	0	-0.062	-0.026	27.462	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.952	-0.971	30.525	-0.145	-0.145	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.034	-0.024	24.274	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	182	ARG	1	0.904	0.961	26.221	0.198	0.198	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.872	0.928	26.859	0.155	0.155	0.000	0.000	0.000	0.000
182	A	184	HIS	0	-0.004	-0.002	25.934	0.015	0.015	0.000	0.000	0.000	0.000
183	A	185	GLY	0	0.035	0.025	23.173	-0.017	-0.017	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.034	0.008	20.873	-0.035	-0.035	0.000	0.000	0.000	0.000
185	A	187	SER	0	-0.013	-0.018	19.931	0.034	0.034	0.000	0.000	0.000	0.000
186	A	188	CYS	0	-0.010	0.007	21.358	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	189	VAL	0	-0.010	0.013	20.164	0.016	0.016	0.000	0.000	0.000	0.000
188	A	190	SER	0	-0.014	-0.023	23.183	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	191	LEU	0	-0.007	-0.002	18.689	0.000	0.000	0.000	0.000	0.000	0.000
190	A	192	TRP	0	-0.006	-0.015	22.831	0.018	0.018	0.000	0.000	0.000	0.000
191	A	193	PRO	0	-0.016	-0.013	21.274	0.003	0.003	0.000	0.000	0.000	0.000
192	A	194	GLY	0	0.028	0.020	23.064	0.011	0.011	0.000	0.000	0.000	0.000
193	A	195	ILE	0	-0.021	-0.023	25.554	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.026	0.015	23.488	0.007	0.007	0.000	0.000	0.000	0.000
195	A	197	GLN	0	0.010	-0.002	26.637	0.004	0.004	0.000	0.000	0.000	0.000
196	A	198	THR	0	0.056	0.022	29.592	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	199	GLU	-1	-0.816	-0.880	31.946	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.064	-0.021	31.597	0.000	0.000	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.053	-0.022	31.337	0.002	0.002	0.000	0.000	0.000	0.000
200	A	224	SER	0	0.095	0.054	24.536	0.003	0.003	0.000	0.000	0.000	0.000
201	A	225	SER	0	-0.001	-0.015	24.540	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	226	ALA	0	0.002	0.008	21.947	-0.011	-0.011	0.000	0.000	0.000	0.000
203	A	227	GLU	-1	-0.845	-0.931	19.238	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	228	THR	0	-0.022	-0.019	19.810	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	229	THR	0	-0.092	-0.054	19.104	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	230	GLU	-1	-0.768	-0.884	13.711	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	231	LEU	0	-0.001	0.002	15.237	-0.036	-0.036	0.000	0.000	0.000	0.000
208	A	232	SER	0	0.039	0.007	16.538	-0.032	-0.032	0.000	0.000	0.000	0.000
209	A	233	GLY	0	0.013	-0.004	13.789	-0.037	-0.037	0.000	0.000	0.000	0.000
210	A	234	LYS	1	0.856	0.938	11.901	-0.033	-0.033	0.000	0.000	0.000	0.000
211	A	235	CYS	0	-0.057	-0.020	12.825	-0.060	-0.060	0.000	0.000	0.000	0.000
212	A	236	VAL	0	0.013	0.014	12.999	-0.034	-0.034	0.000	0.000	0.000	0.000
213	A	237	VAL	0	0.017	0.008	7.864	-0.071	-0.071	0.000	0.000	0.000	0.000
214	A	238	ALA	0	-0.014	0.007	10.614	-0.137	-0.137	0.000	0.000	0.000	0.000
215	A	239	LEU	0	-0.036	-0.029	12.594	-0.025	-0.025	0.000	0.000	0.000	0.000
216	A	240	ALA	0	-0.002	-0.014	11.038	0.011	0.011	0.000	0.000	0.000	0.000
217	A	241	THR	0	-0.049	-0.029	7.799	-0.125	-0.125	0.000	0.000	0.000	0.000
218	A	242	ASP	-1	-0.746	-0.812	11.120	-0.405	-0.405	0.000	0.000	0.000	0.000
219	A	243	PRO	0	0.035	0.003	13.811	0.028	0.028	0.000	0.000	0.000	0.000
220	A	244	ASN	0	-0.055	-0.020	16.083	0.067	0.067	0.000	0.000	0.000	0.000
221	A	245	ILE	0	0.048	0.045	16.962	0.066	0.066	0.000	0.000	0.000	0.000
222	A	246	LEU	0	0.058	0.028	19.010	0.044	0.044	0.000	0.000	0.000	0.000
223	A	247	SER	0	-0.090	-0.056	22.155	0.040	0.040	0.000	0.000	0.000	0.000
224	A	248	LEU	0	-0.020	-0.019	19.824	0.033	0.033	0.000	0.000	0.000	0.000
225	A	249	SER	0	0.016	0.021	23.426	0.013	0.013	0.000	0.000	0.000	0.000
226	A	250	GLY	0	0.034	0.000	24.399	0.017	0.017	0.000	0.000	0.000	0.000
227	A	251	LYS	1	0.833	0.927	25.642	0.211	0.211	0.000	0.000	0.000	0.000
228	A	252	VAL	0	0.039	0.025	25.645	-0.013	-0.013	0.000	0.000	0.000	0.000
229	A	253	LEU	0	-0.033	-0.021	21.019	0.001	0.001	0.000	0.000	0.000	0.000
230	A	254	PRO	0	0.050	0.023	23.580	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	255	SER	0	0.022	0.006	20.436	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	256	CYS	0	-0.019	-0.018	21.015	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	257	ASP	-1	-0.821	-0.909	22.720	-0.115	-0.115	0.000	0.000	0.000	0.000
234	A	258	LEU	0	-0.011	0.005	18.474	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	259	ALA	0	0.028	0.018	18.048	-0.018	-0.018	0.000	0.000	0.000	0.000
236	A	260	ARG	1	0.841	0.932	18.779	0.100	0.100	0.000	0.000	0.000	0.000
237	A	261	ARG	1	0.803	0.902	18.702	0.307	0.307	0.000	0.000	0.000	0.000
238	A	262	TYR	0	-0.083	-0.090	14.560	-0.002	-0.002	0.000	0.000	0.000	0.000

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