FMO DATABASE

FMODB ID: 434JN

Calculation Name: 4QSG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4QSG

Chain ID: A

ChEMBL ID:

UniProt ID: A8Y9T3

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	242
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2933900.751567
FMO2-HF: Nuclear repulsion	2835416.261927
FMO2-HF: Total energy	-98484.48964
FMO2-MP2: Total energy	-98772.414879

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.
-1.398	1.049	0.023	-1.052	-1.418	0.001

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 : 0.004 / q_NPA : -0.017

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	GLY	0	0.020	0.004	3.154	-1.866	0.110	0.022	-0.924	-1.074	0.001
4	A	5	LEU	0	-0.042	-0.006	3.977	1.385	1.669	0.001	-0.059	-0.226	0.000
5	A	6	TYR	0	-0.069	-0.059	5.951	-0.020	-0.020	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.001	-0.001	9.354	0.033	0.033	0.000	0.000	0.000	0.000
7	A	8	TYR	0	0.009	-0.012	12.064	0.042	0.042	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.036	-0.001	15.378	0.016	0.016	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.050	0.001	16.641	-0.023	-0.023	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.046	0.016	18.417	0.021	0.021	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.035	-0.009	21.214	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.913	-0.966	22.988	-0.061	-0.061	0.000	0.000	0.000	0.000
13	A	14	PRO	0	-0.047	-0.030	20.350	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	15	ILE	0	0.014	0.015	18.033	0.014	0.014	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.042	-0.022	18.817	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	17	ASP	-1	-0.918	-0.959	17.369	0.003	0.003	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.006	-0.027	17.288	0.020	0.020	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.063	-0.028	19.384	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	VAL	0	0.017	0.042	17.802	0.003	0.003	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.002	0.000	16.734	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	22	GLN	0	-0.022	-0.005	14.623	0.026	0.026	0.000	0.000	0.000	0.000
22	A	23	GLY	0	0.055	0.016	13.807	-0.046	-0.046	0.000	0.000	0.000	0.000
23	A	24	ILE	0	-0.050	-0.049	11.798	0.037	0.037	0.000	0.000	0.000	0.000
24	A	25	ASP	-1	-0.808	-0.892	10.784	0.298	0.298	0.000	0.000	0.000	0.000
25	A	26	ASN	0	-0.079	-0.042	11.829	0.048	0.048	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.850	-0.900	7.326	1.131	1.131	0.000	0.000	0.000	0.000
27	A	28	PRO	0	-0.016	-0.008	9.412	-0.107	-0.107	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.057	-0.026	10.599	0.003	0.003	0.000	0.000	0.000	0.000
29	A	30	HIS	0	0.016	0.014	9.116	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	31	SER	0	0.043	0.007	12.520	-0.033	-0.033	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.925	-0.955	11.202	-0.503	-0.503	0.000	0.000	0.000	0.000
32	A	33	MET	0	-0.052	-0.012	13.527	0.011	0.011	0.000	0.000	0.000	0.000
33	A	34	ILE	0	0.020	0.013	13.097	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.823	-0.935	17.454	-0.233	-0.233	0.000	0.000	0.000	0.000
35	A	36	GLY	0	-0.083	-0.043	20.767	0.021	0.021	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.021	-0.007	19.583	0.025	0.025	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.061	0.025	17.186	-0.031	-0.031	0.000	0.000	0.000	0.000
38	A	39	PHE	0	-0.017	-0.013	13.301	0.009	0.009	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.035	0.028	13.318	-0.024	-0.024	0.000	0.000	0.000	0.000
40	A	41	TYR	0	-0.002	-0.025	6.915	-0.038	-0.038	0.000	0.000	0.000	0.000
41	A	42	SER	0	0.097	0.061	8.874	0.018	0.018	0.000	0.000	0.000	0.000
42	A	43	ALA	0	-0.008	0.012	4.164	-0.492	-0.300	0.002	-0.060	-0.135	0.000
43	A	44	ALA	0	-0.025	-0.008	5.195	-0.107	-0.107	0.000	0.000	0.000	0.000
44	A	45	HIS	0	-0.024	-0.041	5.173	0.301	0.306	-0.001	-0.004	0.000	0.000
45	A	46	LYS	1	0.852	0.935	7.046	-0.212	-0.212	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.853	-0.935	8.627	-1.110	-1.110	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.942	0.962	10.403	0.426	0.426	0.000	0.000	0.000	0.000
48	A	49	TYR	0	0.006	0.017	10.036	0.049	0.049	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.003	-0.006	15.015	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.051	0.028	18.645	0.021	0.021	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.031	-0.010	19.853	0.008	0.008	0.000	0.000	0.000	0.000
52	A	53	ARG	1	1.040	0.991	22.020	0.011	0.011	0.000	0.000	0.000	0.000
53	A	54	ARG	1	0.975	0.999	16.976	-0.119	-0.119	0.000	0.000	0.000	0.000
54	A	55	TYR	0	-0.093	-0.077	14.034	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	56	LEU	0	0.021	0.010	18.862	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	ILE	0	0.015	0.013	21.262	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	58	CYS	0	-0.061	-0.022	16.796	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	HIS	0	0.074	0.061	16.200	0.016	0.016	0.000	0.000	0.000	0.000
59	A	60	GLU	-1	-0.832	-0.927	18.420	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.994	1.000	21.108	-0.072	-0.072	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.034	0.008	15.805	0.006	0.006	0.000	0.000	0.000	0.000
62	A	63	LEU	0	-0.003	-0.013	18.824	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.862	-0.944	20.889	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.068	-0.048	21.334	0.009	0.009	0.000	0.000	0.000	0.000
65	A	66	VAL	0	-0.030	-0.013	18.872	0.004	0.004	0.000	0.000	0.000	0.000
66	A	67	MET	0	-0.037	-0.015	22.249	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	68	GLU	-1	-0.981	-0.979	25.431	0.018	0.018	0.000	0.000	0.000	0.000
68	A	69	ALA	0	-0.060	-0.023	24.122	0.005	0.005	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.020	-0.006	26.211	0.000	0.000	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.017	0.001	23.320	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.050	0.012	24.621	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	73	THR	0	-0.036	-0.010	26.622	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	74	LEU	0	-0.014	-0.024	21.487	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.005	0.008	21.046	0.006	0.006	0.000	0.000	0.000	0.000
75	A	76	PRO	0	-0.007	0.011	20.557	-0.021	-0.021	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.018	0.006	15.545	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.914	0.946	19.062	0.137	0.137	0.000	0.000	0.000	0.000
78	A	79	PHE	0	-0.009	-0.014	16.939	-0.023	-0.023	0.000	0.000	0.000	0.000
79	A	80	GLY	0	-0.021	-0.004	14.716	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.010	0.017	13.452	-0.044	-0.044	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.017	-0.008	7.753	0.011	0.011	0.000	0.000	0.000	0.000
82	A	83	ILE	0	-0.023	0.003	7.922	0.010	0.010	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.938	0.967	6.279	1.070	1.070	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.041	0.014	5.091	-1.019	-1.029	-0.001	-0.005	0.017	0.000
85	A	86	TRP	0	0.099	0.030	7.201	0.185	0.185	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.957	-0.974	9.967	-0.569	-0.569	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.102	-0.053	11.345	0.049	0.049	0.000	0.000	0.000	0.000
88	A	89	VAL	0	-0.021	-0.005	12.394	0.086	0.086	0.000	0.000	0.000	0.000
89	A	90	THR	0	0.045	0.034	14.449	0.032	0.032	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.861	-0.938	16.331	-0.224	-0.224	0.000	0.000	0.000	0.000
91	A	92	GLN	0	-0.073	-0.036	19.367	0.022	0.022	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.012	0.001	17.474	0.026	0.026	0.000	0.000	0.000	0.000
93	A	94	ILE	0	0.019	0.013	17.880	0.023	0.023	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.023	-0.035	21.277	0.030	0.030	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.076	-0.026	23.959	0.021	0.021	0.000	0.000	0.000	0.000
96	A	97	TYR	0	0.005	0.008	23.668	0.019	0.019	0.000	0.000	0.000	0.000
97	A	98	LYS	1	0.946	0.991	25.071	0.175	0.175	0.000	0.000	0.000	0.000
98	A	99	THR	0	0.005	-0.014	25.943	0.007	0.007	0.000	0.000	0.000	0.000
99	A	100	GLN	0	0.061	0.020	27.961	0.001	0.001	0.000	0.000	0.000	0.000
100	A	101	LEU	0	0.012	0.019	22.122	0.007	0.007	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.919	0.959	26.454	0.132	0.132	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.937	-0.965	28.579	-0.091	-0.091	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.056	-0.017	26.089	0.008	0.008	0.000	0.000	0.000	0.000
104	A	105	PHE	0	0.039	-0.012	22.608	0.007	0.007	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.014	0.006	28.653	0.008	0.008	0.000	0.000	0.000	0.000
106	A	107	LYS	1	0.918	0.968	32.028	0.091	0.091	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.001	-0.001	27.499	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.007	0.009	30.584	0.006	0.006	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.000	0.003	31.462	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.056	-0.015	32.651	0.008	0.008	0.000	0.000	0.000	0.000
111	A	112	ARG	1	0.885	0.936	31.684	0.022	0.022	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.839	-0.913	30.481	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.018	0.021	32.431	0.003	0.003	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.025	-0.016	33.638	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.020	0.013	36.066	0.005	0.005	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.900	0.958	33.323	0.039	0.039	0.000	0.000	0.000	0.000
117	A	118	ILE	0	0.010	0.012	39.929	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.063	-0.019	38.758	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	120	TRP	0	0.031	0.008	44.807	0.001	0.001	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.825	-0.908	47.935	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	122	ASN	0	0.052	0.007	48.674	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	GLN	0	0.003	-0.009	50.545	0.001	0.001	0.000	0.000	0.000	0.000
123	A	124	TRP	0	0.013	0.014	53.623	0.001	0.001	0.000	0.000	0.000	0.000
124	A	125	GLU	-1	-0.747	-0.862	52.303	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	126	LEU	0	-0.046	-0.025	52.500	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	127	GLN	0	-0.052	-0.036	55.896	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.047	0.036	58.350	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	ALA	0	-0.041	-0.016	57.661	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	LEU	0	-0.054	-0.033	59.225	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.972	-0.981	61.892	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	132	SER	0	-0.006	0.008	62.415	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	ASN	0	-0.065	-0.033	62.875	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	PRO	0	0.048	0.026	65.573	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.942	0.952	67.686	0.017	0.017	0.000	0.000	0.000	0.000
135	A	136	LEU	0	0.096	0.043	61.561	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	LYS	1	0.960	0.985	64.319	0.015	0.015	0.000	0.000	0.000	0.000
137	A	138	GLN	0	0.013	0.007	66.181	0.000	0.000	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.976	-0.984	66.583	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.944	0.973	61.744	0.018	0.018	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.926	-0.962	65.171	-0.016	-0.016	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.044	-0.017	67.764	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	MET	0	-0.043	-0.012	61.521	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	MET	0	-0.010	0.003	64.428	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.001	-0.009	68.543	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.914	0.951	69.730	0.019	0.019	0.000	0.000	0.000	0.000
146	A	147	ASN	0	-0.104	-0.041	68.436	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.059	0.048	65.005	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	ASN	0	0.041	0.028	63.745	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	MET	0	0.033	-0.010	56.141	0.001	0.001	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.897	-0.949	59.076	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	152	GLU	-1	-0.899	-0.960	60.381	-0.024	-0.024	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.027	-0.008	59.046	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	ILE	0	-0.002	-0.008	54.793	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	HIS	0	0.031	0.021	57.542	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	ILE	0	0.008	-0.001	59.847	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	GLY	0	-0.026	-0.018	56.960	0.001	0.001	0.000	0.000	0.000	0.000
157	A	158	GLN	0	0.009	-0.006	54.509	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.037	-0.015	56.746	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	ILE	0	-0.077	-0.032	56.710	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	GLU	-1	-0.921	-0.956	51.142	-0.033	-0.033	0.000	0.000	0.000	0.000
161	A	162	ALA	0	0.044	0.027	54.463	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	THR	0	-0.028	-0.019	56.442	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.007	0.000	52.316	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	LEU	0	0.001	-0.002	50.487	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.956	0.965	52.868	0.025	0.025	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.884	0.941	54.614	0.019	0.019	0.000	0.000	0.000	0.000
167	A	168	LYS	1	0.963	0.995	47.633	0.031	0.031	0.000	0.000	0.000	0.000
168	A	169	GLN	0	-0.016	-0.014	50.734	0.001	0.001	0.000	0.000	0.000	0.000
169	A	170	ASP	-1	-0.919	-0.942	52.244	-0.022	-0.022	0.000	0.000	0.000	0.000
170	A	171	ILE	0	-0.058	-0.022	49.052	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	ILE	0	-0.011	-0.020	46.585	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	GLN	0	-0.013	-0.002	48.609	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.030	0.020	51.152	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	PHE	0	0.015	-0.003	44.974	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	ARG	1	0.835	0.926	46.527	0.035	0.035	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.917	-0.959	47.949	-0.026	-0.026	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.057	-0.023	49.194	0.001	0.001	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.001	-0.003	43.598	0.001	0.001	0.000	0.000	0.000	0.000
179	A	180	ASN	0	0.033	0.003	43.986	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	HIS	0	-0.061	-0.011	44.465	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.899	0.960	43.511	0.021	0.021	0.000	0.000	0.000	0.000
182	A	183	ALA	0	-0.056	-0.017	40.040	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	GLN	0	-0.032	-0.002	36.093	0.003	0.003	0.000	0.000	0.000	0.000
184	A	185	GLU	-1	-0.943	-0.988	36.304	-0.072	-0.072	0.000	0.000	0.000	0.000
185	A	186	VAL	0	-0.024	-0.011	38.426	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	ILE	0	0.004	0.018	34.504	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.837	-0.915	38.203	-0.039	-0.039	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.033	-0.022	35.883	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	190	ASP	-1	-0.886	-0.945	38.185	-0.054	-0.054	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.058	-0.048	38.229	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	192	MET	0	-0.038	-0.042	32.505	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	THR	0	-0.076	-0.051	38.011	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.870	-0.941	40.594	-0.032	-0.032	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.913	-0.944	42.944	-0.023	-0.023	0.000	0.000	0.000	0.000
195	A	196	MET	0	-0.090	0.004	37.244	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.001	-0.008	43.025	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	198	TYR	0	-0.096	-0.075	42.964	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	ASN	0	-0.007	-0.018	35.355	0.003	0.003	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.034	0.042	38.625	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	201	ALA	0	0.022	0.007	34.290	0.002	0.002	0.000	0.000	0.000	0.000
201	A	202	TYR	0	0.000	-0.020	36.155	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	LEU	0	0.001	0.013	32.608	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	204	ILE	0	0.016	-0.002	36.004	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	PRO	0	0.078	0.035	35.874	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	TRP	0	0.009	-0.015	29.411	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.926	-0.978	35.351	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	208	GLN	0	0.012	0.006	38.374	0.003	0.003	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.849	-0.932	36.072	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	210	PRO	0	0.039	0.024	39.002	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.914	-0.966	41.550	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	212	PHE	0	-0.025	-0.012	40.590	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	SER	0	-0.008	-0.010	40.240	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	GLN	0	-0.024	-0.015	42.126	0.001	0.001	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.059	-0.040	45.709	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	216	VAL	0	0.013	0.005	41.799	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.887	-0.940	45.071	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	218	ALA	0	-0.024	-0.005	46.618	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	ILE	0	-0.035	-0.028	47.263	0.000	0.000	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.935	-0.990	46.030	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	221	GLN	0	-0.008	0.028	48.509	0.002	0.002	0.000	0.000	0.000	0.000
221	A	222	GLN	0	-0.096	-0.049	51.797	0.001	0.001	0.000	0.000	0.000	0.000
222	A	223	PHE	0	-0.078	-0.043	50.617	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	GLY	0	0.022	0.016	52.040	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	ASP	-1	-0.889	-0.957	50.840	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.776	0.900	51.317	0.016	0.016	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.032	-0.025	47.812	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.990	1.005	40.123	0.016	0.016	0.000	0.000	0.000	0.000
228	A	229	ILE	0	0.021	0.002	42.582	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	230	ARG	1	0.906	0.962	35.723	0.022	0.022	0.000	0.000	0.000	0.000
230	A	231	TYR	0	0.021	0.000	38.514	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.040	-0.021	30.764	0.008	0.008	0.000	0.000	0.000	0.000
232	A	233	ASN	0	0.004	-0.005	34.641	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	234	LEU	0	-0.008	0.001	28.073	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.051	0.036	27.563	0.003	0.003	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.001	0.004	23.758	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	237	PRO	0	-0.001	0.019	25.252	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	TYR	0	-0.087	-0.074	20.641	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.068	-0.018	26.797	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	240	PHE	0	0.012	0.005	30.129	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	241	ALA	0	-0.030	-0.006	25.791	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	242	GLN	0	-0.027	-0.030	25.877	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	243	LEU	0	-0.022	0.003	24.473	0.010	0.010	0.000	0.000	0.000	0.000

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