FMO DATABASE

FMODB ID: 9MG12

Calculation Name: 3TQT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TQT

Chain ID: A

ChEMBL ID:

UniProt ID: Q83BZ9

Base Structure: X-ray

Registration Date: 2023-09-26

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	355
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5565013.41283
FMO2-HF: Nuclear repulsion	5426585.456636
FMO2-HF: Total energy	-138427.956194
FMO2-MP2: Total energy	-138829.047707

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:ALA)

Summations of interaction energy for fragment #1(A:2: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.
-5.724	-1.045	0.536	-2.473	-2.74	-0.005

Interaction energy analysis for fragmet #1(A:2:ALA)

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 : -0.004

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	LYS	1	0.830	0.924	2.663	-0.564	2.521	0.107	-1.641	-1.550	0.004
4	A	5	LEU	0	0.014	0.019	2.806	-1.983	-0.616	0.430	-0.802	-0.994	-0.009
5	A	6	HIS	0	-0.013	-0.030	4.053	-0.269	-0.088	0.000	-0.028	-0.153	0.000
6	A	7	ILE	0	0.015	0.023	6.821	0.024	0.024	0.000	0.000	0.000	0.000
7	A	8	SER	0	0.024	0.017	10.484	0.093	0.093	0.000	0.000	0.000	0.000
8	A	9	VAL	0	0.007	0.002	13.390	-0.028	-0.028	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.007	0.008	16.714	0.029	0.029	0.000	0.000	0.000	0.000
10	A	11	CYS	0	-0.028	-0.009	19.756	-0.017	-0.017	0.000	0.000	0.000	0.000
11	A	12	GLY	0	0.047	0.014	22.978	0.016	0.016	0.000	0.000	0.000	0.000
12	A	13	GLY	0	0.024	-0.009	26.428	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.052	-0.021	27.906	0.001	0.001	0.000	0.000	0.000	0.000
14	A	15	SER	0	0.042	0.000	30.671	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.012	-0.004	32.646	0.002	0.002	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.926	-0.969	31.371	-0.019	-0.019	0.000	0.000	0.000	0.000
17	A	18	HIS	0	-0.051	-0.022	28.513	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	19	GLU	-1	-0.877	-0.969	28.814	0.002	0.002	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.013	-0.001	29.464	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	21	SER	0	-0.014	-0.013	25.134	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	22	ILE	0	0.030	0.012	24.778	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	23	GLN	0	-0.016	-0.018	24.680	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.029	-0.042	24.693	-0.013	-0.013	0.000	0.000	0.000	0.000
24	A	25	ALA	0	0.039	0.020	20.722	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.803	0.902	20.402	0.004	0.004	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.039	-0.027	21.481	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	28	ILE	0	0.036	0.019	17.441	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	29	VAL	0	-0.029	-0.023	16.454	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	30	ASN	0	-0.057	-0.034	17.083	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.047	-0.022	19.234	-0.012	-0.012	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.040	-0.022	13.500	-0.032	-0.032	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.826	-0.911	13.513	-0.586	-0.586	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.057	0.018	12.118	-0.083	-0.083	0.000	0.000	0.000	0.000
34	A	35	ALA	0	-0.068	-0.027	10.868	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	36	LYS	1	0.926	0.967	8.998	0.527	0.527	0.000	0.000	0.000	0.000
36	A	37	TYR	0	-0.050	-0.059	7.538	-0.298	-0.298	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.054	-0.013	4.702	0.080	0.126	-0.001	-0.002	-0.043	0.000
38	A	39	ILE	0	0.018	0.004	8.068	0.049	0.049	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.032	-0.012	10.917	0.106	0.106	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.007	-0.002	13.116	-0.041	-0.041	0.000	0.000	0.000	0.000
41	A	42	ILE	0	0.005	-0.001	15.713	0.035	0.035	0.000	0.000	0.000	0.000
42	A	43	PHE	0	-0.011	-0.021	18.685	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.019	0.022	22.345	0.016	0.016	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.724	-0.856	25.080	0.062	0.062	0.000	0.000	0.000	0.000
45	A	46	HIS	0	0.073	0.009	28.340	0.000	0.000	0.000	0.000	0.000	0.000
46	A	47	VAL	0	-0.111	-0.053	31.300	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.028	0.021	28.685	0.003	0.003	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.824	0.911	27.232	-0.075	-0.075	0.000	0.000	0.000	0.000
49	A	50	TRP	0	0.021	0.014	19.447	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	51	TYR	0	-0.030	-0.025	21.734	0.018	0.018	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.002	0.008	13.871	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.015	-0.016	17.481	0.013	0.013	0.000	0.000	0.000	0.000
53	A	54	ASP	-1	-0.874	-0.943	12.672	0.308	0.308	0.000	0.000	0.000	0.000
54	A	55	GLN	0	-0.030	-0.004	13.469	0.026	0.026	0.000	0.000	0.000	0.000
55	A	56	PRO	0	0.047	0.028	13.516	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	57	GLU	-1	-0.798	-0.924	16.483	0.021	0.021	0.000	0.000	0.000	0.000
57	A	58	MET	0	-0.015	-0.007	19.073	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	PHE	0	0.009	0.006	19.302	0.001	0.001	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.029	-0.012	19.317	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	61	ALA	0	-0.046	-0.008	22.486	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	HIS	0	-0.028	-0.005	24.391	0.004	0.004	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.016	0.014	25.410	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.101	0.030	23.865	0.007	0.007	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.904	-0.955	25.416	0.058	0.058	0.000	0.000	0.000	0.000
65	A	66	HIS	0	-0.008	-0.004	27.278	0.005	0.005	0.000	0.000	0.000	0.000
66	A	67	LEU	0	0.002	0.008	21.895	0.007	0.007	0.000	0.000	0.000	0.000
67	A	68	VAL	0	-0.021	-0.005	25.292	0.015	0.015	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.872	0.938	26.574	-0.040	-0.040	0.000	0.000	0.000	0.000
69	A	70	GLU	-1	-0.971	-0.984	26.698	0.076	0.076	0.000	0.000	0.000	0.000
70	A	71	GLY	0	-0.005	0.013	25.996	0.007	0.007	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.069	-0.031	21.578	0.015	0.015	0.000	0.000	0.000	0.000
72	A	73	ALA	0	-0.018	-0.009	20.629	0.018	0.018	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.899	0.941	16.409	-0.297	-0.297	0.000	0.000	0.000	0.000
74	A	75	PRO	0	0.020	0.020	20.774	0.001	0.001	0.000	0.000	0.000	0.000
75	A	76	ILE	0	-0.049	-0.016	17.670	0.033	0.033	0.000	0.000	0.000	0.000
76	A	77	THR	0	-0.002	0.000	20.288	-0.032	-0.032	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.018	0.005	18.533	0.025	0.025	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.051	-0.024	16.311	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	PHE	0	0.039	0.006	17.505	0.012	0.012	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.020	-0.005	18.721	0.018	0.018	0.000	0.000	0.000	0.000
81	A	82	ASP	-1	-0.877	-0.920	12.669	0.698	0.698	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.030	0.009	13.211	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	ALA	0	0.001	0.010	8.136	-0.017	-0.017	0.000	0.000	0.000	0.000
84	A	85	LYS	1	0.866	0.919	7.809	-1.534	-1.534	0.000	0.000	0.000	0.000
85	A	86	PRO	0	0.088	0.069	11.166	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	87	TRP	0	0.034	0.014	13.143	-0.046	-0.046	0.000	0.000	0.000	0.000
87	A	88	GLN	0	0.038	0.009	14.728	0.104	0.104	0.000	0.000	0.000	0.000
88	A	89	SER	0	-0.008	-0.007	17.331	-0.049	-0.049	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.004	-0.012	19.138	0.003	0.003	0.000	0.000	0.000	0.000
90	A	91	ASN	0	-0.044	-0.032	22.907	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.002	0.002	23.822	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	93	ASP	-1	-0.906	-0.936	19.934	0.314	0.314	0.000	0.000	0.000	0.000
93	A	94	GLY	0	-0.014	-0.001	19.511	0.038	0.038	0.000	0.000	0.000	0.000
94	A	95	ARG	1	0.897	0.952	10.281	-0.739	-0.739	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.863	0.913	13.178	-0.532	-0.532	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.049	-0.040	10.719	0.146	0.146	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.021	-0.001	5.966	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.041	-0.016	8.603	-0.112	-0.112	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.818	-0.884	5.352	-0.260	-0.260	0.000	0.000	0.000	0.000
100	A	101	CYS	0	-0.042	-0.022	8.680	-0.065	-0.065	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.020	0.001	11.972	0.020	0.020	0.000	0.000	0.000	0.000
102	A	103	PHE	0	0.053	0.003	14.945	-0.030	-0.030	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.002	0.005	17.317	0.021	0.021	0.000	0.000	0.000	0.000
104	A	105	MET	0	-0.025	-0.002	20.618	-0.016	-0.016	0.000	0.000	0.000	0.000
105	A	106	VAL	0	0.005	0.044	22.716	0.006	0.006	0.000	0.000	0.000	0.000
106	A	107	HIS	0	0.012	0.020	25.580	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.077	0.044	28.813	0.008	0.008	0.000	0.000	0.000	0.000
108	A	109	THR	0	0.004	-0.009	30.577	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.016	-0.011	28.510	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.037	-0.037	26.099	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.775	-0.879	26.220	-0.053	-0.053	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.765	-0.884	28.756	0.000	0.000	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.020	-0.014	27.672	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	ALA	0	-0.016	0.010	27.399	0.006	0.006	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.011	-0.014	22.279	0.011	0.011	0.000	0.000	0.000	0.000
116	A	117	GLN	0	-0.018	-0.020	22.643	0.018	0.018	0.000	0.000	0.000	0.000
117	A	118	GLY	0	0.039	0.013	22.962	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	LEU	0	-0.043	-0.013	21.350	0.011	0.011	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.004	-0.019	17.674	0.020	0.020	0.000	0.000	0.000	0.000
120	A	121	GLU	-1	-0.835	-0.894	19.057	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.056	-0.014	21.010	0.011	0.011	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.091	-0.040	17.111	0.024	0.024	0.000	0.000	0.000	0.000
123	A	124	ASN	0	-0.073	-0.024	16.721	0.005	0.005	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.016	0.005	12.885	0.004	0.004	0.000	0.000	0.000	0.000
125	A	126	PRO	0	0.007	0.004	11.868	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	127	TYR	0	-0.064	-0.072	14.874	0.009	0.009	0.000	0.000	0.000	0.000
127	A	128	VAL	0	-0.030	-0.023	16.558	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	129	GLY	0	-0.040	-0.009	18.903	0.023	0.023	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.026	0.011	22.567	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	131	ASN	0	0.076	0.037	24.154	0.007	0.007	0.000	0.000	0.000	0.000
131	A	132	VAL	0	0.056	0.039	25.085	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	GLN	0	-0.008	-0.011	27.449	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	134	SER	0	-0.012	0.001	28.244	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	SER	0	-0.012	-0.026	26.970	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	136	ALA	0	0.034	0.026	29.648	0.002	0.002	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.039	-0.034	32.714	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	CYS	0	-0.083	-0.028	31.983	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	139	MET	0	-0.005	0.036	32.725	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.857	-0.912	34.519	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	141	LYS	1	0.982	0.987	38.047	0.023	0.023	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.740	-0.852	39.776	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.012	0.015	37.350	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	THR	0	0.022	-0.026	36.425	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.787	0.884	38.679	0.030	0.030	0.000	0.000	0.000	0.000
145	A	146	THR	0	-0.052	-0.019	42.059	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.023	-0.012	37.243	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.008	-0.002	37.358	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	ARG	1	0.914	0.964	40.857	0.030	0.030	0.000	0.000	0.000	0.000
149	A	150	ALA	0	-0.051	-0.016	42.918	0.000	0.000	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.000	-0.018	41.583	0.000	0.000	0.000	0.000	0.000	0.000
151	A	152	GLY	0	-0.038	-0.021	42.655	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.020	-0.007	38.938	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	PRO	0	-0.063	-0.033	43.163	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	VAL	0	0.024	0.018	42.484	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.029	-0.010	44.993	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.817	-0.896	46.574	-0.024	-0.024	0.000	0.000	0.000	0.000
157	A	158	TRP	0	0.017	-0.009	45.896	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	159	HIS	0	-0.023	-0.015	48.846	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	160	THR	0	-0.003	-0.016	45.863	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	LEU	0	-0.059	-0.020	48.738	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	SER	0	0.033	0.001	48.406	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	PRO	0	-0.020	-0.009	48.578	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.897	0.937	49.969	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.850	-0.892	52.235	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.015	-0.005	55.237	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	THR	0	0.008	-0.002	55.617	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	168	GLU	-1	-0.843	-0.937	58.054	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	169	GLY	0	-0.037	-0.017	61.258	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.049	-0.029	55.390	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	171	TYR	0	0.067	0.039	57.715	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	GLN	0	0.002	-0.002	59.125	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.986	1.003	57.788	0.010	0.010	0.000	0.000	0.000	0.000
173	A	174	LEU	0	-0.037	-0.018	53.996	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	LEU	0	-0.010	-0.007	57.708	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.905	-0.943	59.976	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.829	0.935	53.194	0.018	0.018	0.000	0.000	0.000	0.000
177	A	178	TRP	0	-0.081	-0.055	51.933	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	GLY	0	0.005	-0.014	57.432	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	THR	0	-0.083	-0.029	55.851	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	SER	0	-0.036	-0.027	57.915	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.921	-0.976	53.908	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	183	LEU	0	0.006	0.021	53.254	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.003	-0.006	48.202	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.015	-0.010	49.473	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	LYS	1	0.920	0.970	43.573	0.027	0.027	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.054	0.028	42.128	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.046	-0.027	40.716	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	189	SER	0	-0.033	-0.009	37.078	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	190	LEU	0	-0.016	-0.005	37.016	0.001	0.001	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.032	0.011	37.129	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	192	SER	0	0.020	0.009	38.130	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	193	SER	0	0.027	0.004	39.710	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	VAL	0	-0.013	0.000	42.889	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.002	0.003	42.334	0.002	0.002	0.000	0.000	0.000	0.000
195	A	196	THR	0	-0.021	-0.007	43.208	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	197	LEU	0	-0.015	-0.004	45.839	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	PRO	0	-0.014	0.011	49.580	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	199	VAL	0	-0.013	0.002	51.994	0.002	0.002	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.982	0.977	55.395	0.013	0.013	0.000	0.000	0.000	0.000
200	A	201	THR	0	-0.040	-0.025	58.729	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	GLU	-1	-0.792	-0.909	59.576	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	203	THR	0	-0.043	-0.026	60.172	0.001	0.001	0.000	0.000	0.000	0.000
203	A	204	GLU	-1	-0.888	-0.948	57.006	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	205	PHE	0	0.034	0.022	54.159	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	THR	0	0.028	0.012	55.390	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	LYS	1	0.891	0.933	56.169	0.004	0.004	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.049	0.024	51.964	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.017	0.013	51.361	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	LYS	1	0.903	0.952	51.445	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	211	GLU	-1	-0.885	-0.930	49.062	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	VAL	0	0.046	0.026	45.792	0.001	0.001	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.020	-0.007	46.584	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	ARG	1	0.813	0.918	47.959	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	215	TYR	0	-0.124	-0.091	43.068	0.003	0.003	0.000	0.000	0.000	0.000
215	A	216	ASP	-1	-0.718	-0.849	41.266	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	217	ASP	-1	-0.955	-0.971	42.851	0.004	0.004	0.000	0.000	0.000	0.000
217	A	218	ARG	1	0.728	0.818	40.661	0.009	0.009	0.000	0.000	0.000	0.000
218	A	219	LEU	0	0.009	0.012	44.589	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	MET	0	-0.028	-0.007	43.496	0.000	0.000	0.000	0.000	0.000	0.000
220	A	221	VAL	0	-0.039	-0.018	47.363	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	GLU	-1	-0.790	-0.904	44.982	-0.030	-0.030	0.000	0.000	0.000	0.000
222	A	223	PRO	0	0.003	0.019	49.835	0.001	0.001	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.888	0.937	50.550	0.022	0.022	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.007	0.008	49.095	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.919	0.958	50.438	0.029	0.029	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.013	-0.030	49.317	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.836	0.949	45.543	0.056	0.056	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.860	-0.924	41.974	-0.042	-0.042	0.000	0.000	0.000	0.000
229	A	230	ILE	0	-0.054	-0.021	40.031	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	231	GLU	-1	-0.852	-0.940	35.474	-0.067	-0.067	0.000	0.000	0.000	0.000
231	A	232	CYS	0	-0.026	-0.019	34.753	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	233	ALA	0	0.016	0.022	29.119	0.003	0.003	0.000	0.000	0.000	0.000
233	A	234	VAL	0	0.013	0.003	28.863	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.007	0.018	22.191	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.005	-0.008	23.816	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	237	ASN	0	0.008	-0.004	20.178	0.023	0.023	0.000	0.000	0.000	0.000
237	A	238	GLY	0	0.033	0.010	24.553	0.013	0.013	0.000	0.000	0.000	0.000
238	A	239	ALA	0	-0.056	-0.030	26.410	0.012	0.012	0.000	0.000	0.000	0.000
239	A	240	PRO	0	-0.036	-0.009	27.625	-0.011	-0.011	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.930	0.970	24.766	0.224	0.224	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.040	0.009	29.648	0.001	0.001	0.000	0.000	0.000	0.000
242	A	243	SER	0	-0.011	0.004	30.785	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	244	LEU	0	-0.029	-0.021	32.347	0.008	0.008	0.000	0.000	0.000	0.000
244	A	245	PRO	0	-0.013	-0.006	35.033	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.022	0.003	36.840	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.888	-0.950	37.730	-0.051	-0.051	0.000	0.000	0.000	0.000
247	A	248	ILE	0	0.008	0.003	37.997	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	249	ILE	0	-0.035	-0.022	40.724	0.002	0.002	0.000	0.000	0.000	0.000
249	A	250	PRO	0	0.045	0.022	43.458	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	HIS	0	-0.021	-0.023	43.373	0.004	0.004	0.000	0.000	0.000	0.000
251	A	267	ALA	0	0.025	0.012	39.991	0.001	0.001	0.000	0.000	0.000	0.000
252	A	268	THR	0	-0.061	-0.015	40.504	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	269	THR	0	0.020	0.007	36.717	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	270	THR	0	-0.025	-0.013	38.401	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	271	THR	0	0.024	0.010	33.853	0.003	0.003	0.000	0.000	0.000	0.000
256	A	272	SER	0	-0.039	-0.008	37.147	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	273	VAL	0	0.019	0.013	40.385	0.005	0.005	0.000	0.000	0.000	0.000
258	A	274	ASP	-1	-0.921	-0.980	42.934	-0.059	-0.059	0.000	0.000	0.000	0.000
259	A	275	LEU	0	-0.014	0.012	42.235	0.004	0.004	0.000	0.000	0.000	0.000
260	A	276	SER	0	0.031	0.014	45.673	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	277	GLU	-1	-0.852	-0.939	44.650	-0.077	-0.077	0.000	0.000	0.000	0.000
262	A	278	SER	0	-0.034	-0.020	44.418	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	279	VAL	0	0.033	0.011	44.560	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	280	THR	0	0.003	0.010	40.030	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	281	LYS	1	0.958	0.972	39.313	0.092	0.092	0.000	0.000	0.000	0.000
266	A	282	GLN	0	-0.045	-0.014	40.596	0.000	0.000	0.000	0.000	0.000	0.000
267	A	283	ILE	0	0.016	0.010	38.308	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	284	GLN	0	0.003	-0.017	35.563	0.002	0.002	0.000	0.000	0.000	0.000
269	A	285	GLN	0	-0.070	-0.032	36.211	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	286	ILE	0	0.019	0.004	37.571	0.000	0.000	0.000	0.000	0.000	0.000
271	A	287	ALA	0	0.011	0.017	34.546	0.001	0.001	0.000	0.000	0.000	0.000
272	A	288	ILE	0	0.012	-0.002	32.170	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	289	ASP	-1	-0.881	-0.950	33.671	-0.082	-0.082	0.000	0.000	0.000	0.000
274	A	290	ALA	0	0.004	-0.014	35.954	0.003	0.003	0.000	0.000	0.000	0.000
275	A	291	PHE	0	-0.002	0.002	26.277	0.005	0.005	0.000	0.000	0.000	0.000
276	A	292	LYS	1	0.945	0.960	31.409	0.101	0.101	0.000	0.000	0.000	0.000
277	A	293	MET	0	-0.100	0.009	32.637	0.004	0.004	0.000	0.000	0.000	0.000
278	A	294	VAL	0	0.006	0.005	31.900	0.005	0.005	0.000	0.000	0.000	0.000
279	A	295	HIS	1	0.821	0.913	30.177	0.063	0.063	0.000	0.000	0.000	0.000
280	A	296	CYS	0	0.017	0.052	28.271	0.002	0.002	0.000	0.000	0.000	0.000
281	A	297	SER	0	-0.043	-0.043	22.982	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	298	GLY	0	0.037	0.030	22.167	0.007	0.007	0.000	0.000	0.000	0.000
283	A	299	MET	0	-0.019	-0.017	22.864	-0.014	-0.014	0.000	0.000	0.000	0.000
284	A	300	ALA	0	0.039	0.009	25.561	0.011	0.011	0.000	0.000	0.000	0.000
285	A	301	ARG	1	0.814	0.898	29.081	0.058	0.058	0.000	0.000	0.000	0.000
286	A	302	VAL	0	-0.035	0.002	31.666	0.007	0.007	0.000	0.000	0.000	0.000
287	A	303	ASP	-1	-0.717	-0.830	35.039	-0.065	-0.065	0.000	0.000	0.000	0.000
288	A	304	PHE	0	0.006	-0.033	37.350	0.003	0.003	0.000	0.000	0.000	0.000
289	A	305	PHE	0	0.017	0.011	41.357	0.001	0.001	0.000	0.000	0.000	0.000
290	A	306	VAL	0	-0.014	-0.005	44.180	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	307	THR	0	-0.007	-0.001	46.766	0.001	0.001	0.000	0.000	0.000	0.000
292	A	308	PRO	0	0.039	-0.004	50.476	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	309	ASN	0	-0.059	-0.026	53.163	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	310	ASN	0	-0.010	-0.006	49.839	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	311	LYS	1	0.931	0.977	48.372	0.043	0.043	0.000	0.000	0.000	0.000
296	A	312	VAL	0	0.029	0.014	42.835	0.001	0.001	0.000	0.000	0.000	0.000
297	A	313	LEU	0	-0.074	-0.038	44.978	0.001	0.001	0.000	0.000	0.000	0.000
298	A	314	VAL	0	0.045	0.035	38.886	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	315	ASN	0	-0.020	-0.041	40.837	0.005	0.005	0.000	0.000	0.000	0.000
300	A	316	GLU	-1	-0.889	-0.951	36.131	-0.037	-0.037	0.000	0.000	0.000	0.000
301	A	317	ILE	0	-0.027	-0.009	32.160	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	318	ASN	0	0.030	0.018	31.682	0.008	0.008	0.000	0.000	0.000	0.000
303	A	319	THR	0	0.039	-0.001	27.508	-0.009	-0.009	0.000	0.000	0.000	0.000
304	A	320	ILE	0	-0.044	-0.011	23.899	-0.012	-0.012	0.000	0.000	0.000	0.000
305	A	321	PRO	0	0.001	0.021	26.521	0.008	0.008	0.000	0.000	0.000	0.000
306	A	322	GLY	0	0.014	0.007	27.204	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	323	PHE	0	0.074	-0.021	22.692	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	324	THR	0	0.009	0.028	24.987	-0.012	-0.012	0.000	0.000	0.000	0.000
309	A	325	ASN	0	0.051	0.015	26.754	0.000	0.000	0.000	0.000	0.000	0.000
310	A	326	ILE	0	0.012	0.007	27.821	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	327	SER	0	-0.062	-0.033	28.666	0.008	0.008	0.000	0.000	0.000	0.000
312	A	328	MET	0	0.040	0.020	30.296	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	329	TYR	0	-0.025	-0.018	24.862	-0.010	-0.010	0.000	0.000	0.000	0.000
314	A	330	PRO	0	0.032	0.015	25.343	-0.008	-0.008	0.000	0.000	0.000	0.000
315	A	331	LYS	1	0.956	1.001	27.179	0.078	0.078	0.000	0.000	0.000	0.000
316	A	332	MET	0	-0.013	0.001	30.450	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	333	TRP	0	0.014	0.005	26.732	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	334	GLU	-1	-0.932	-0.958	26.891	-0.153	-0.153	0.000	0.000	0.000	0.000
319	A	335	ALA	0	-0.062	-0.032	28.953	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	336	SER	0	-0.058	-0.028	30.509	0.008	0.008	0.000	0.000	0.000	0.000
321	A	337	GLY	0	-0.021	-0.003	29.878	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	338	LEU	0	-0.073	-0.031	22.981	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	339	PRO	0	0.020	0.014	23.323	0.010	0.010	0.000	0.000	0.000	0.000
324	A	340	CYS	0	0.059	0.026	21.379	-0.012	-0.012	0.000	0.000	0.000	0.000
325	A	341	PRO	0	0.044	0.022	18.506	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	342	ASN	0	0.034	0.014	18.085	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	343	LEU	0	-0.030	0.000	19.618	-0.014	-0.014	0.000	0.000	0.000	0.000
328	A	344	LEU	0	-0.009	-0.015	17.003	0.002	0.002	0.000	0.000	0.000	0.000
329	A	345	ASP	-1	-0.812	-0.881	14.619	-0.550	-0.550	0.000	0.000	0.000	0.000
330	A	346	GLN	0	0.017	0.012	15.856	0.006	0.006	0.000	0.000	0.000	0.000
331	A	347	LEU	0	-0.045	-0.023	18.275	0.010	0.010	0.000	0.000	0.000	0.000
332	A	348	ILE	0	0.032	0.009	11.769	0.032	0.032	0.000	0.000	0.000	0.000
333	A	349	GLU	-1	-0.927	-0.969	13.964	-0.559	-0.559	0.000	0.000	0.000	0.000
334	A	350	LEU	0	-0.027	-0.002	15.088	0.030	0.030	0.000	0.000	0.000	0.000
335	A	351	ALA	0	-0.003	0.012	15.449	0.032	0.032	0.000	0.000	0.000	0.000
336	A	352	ILE	0	0.024	0.004	10.116	0.041	0.041	0.000	0.000	0.000	0.000
337	A	353	ASP	-1	-0.913	-0.954	14.132	-0.368	-0.368	0.000	0.000	0.000	0.000
338	A	354	ARG	1	0.831	0.929	16.803	0.144	0.144	0.000	0.000	0.000	0.000
339	A	355	HIS	0	0.039	0.018	14.191	0.056	0.056	0.000	0.000	0.000	0.000
340	A	356	GLN	0	-0.024	-0.014	13.657	0.065	0.065	0.000	0.000	0.000	0.000
341	A	357	GLU	-1	-0.933	-0.967	16.675	-0.117	-0.117	0.000	0.000	0.000	0.000
342	A	358	GLN	0	-0.019	-0.028	20.232	0.034	0.034	0.000	0.000	0.000	0.000
343	A	359	GLN	0	0.031	0.018	16.409	0.018	0.018	0.000	0.000	0.000	0.000
344	A	360	LYS	1	0.918	0.960	17.435	0.206	0.206	0.000	0.000	0.000	0.000
345	A	361	LEU	0	-0.007	0.012	21.468	0.017	0.017	0.000	0.000	0.000	0.000
346	A	362	ILE	0	0.040	0.028	21.548	0.010	0.010	0.000	0.000	0.000	0.000
347	A	363	ARG	1	0.835	0.917	21.823	-0.040	-0.040	0.000	0.000	0.000	0.000
348	A	364	CYS	0	-0.052	-0.042	23.893	0.005	0.005	0.000	0.000	0.000	0.000
349	A	365	TYR	0	-0.011	-0.004	26.531	0.006	0.006	0.000	0.000	0.000	0.000
350	A	366	GLU	-1	-0.854	-0.914	24.872	0.066	0.066	0.000	0.000	0.000	0.000
351	A	367	VAL	0	-0.030	-0.019	26.442	0.005	0.005	0.000	0.000	0.000	0.000
352	A	368	LYS	1	0.915	0.949	29.130	0.013	0.013	0.000	0.000	0.000	0.000
353	A	369	ALA	0	-0.032	-0.021	31.661	0.001	0.001	0.000	0.000	0.000	0.000
354	A	370	ARG	0	0.020	0.032	26.699	0.005	0.005	0.000	0.000	0.000	0.000
355	A	371	SER	0	-0.071	-0.024	33.182	0.003	0.003	0.000	0.000	0.000	0.000

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