FMO DATABASE

FMODB ID: 98M12

Calculation Name: 1XFK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XFK

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KSQ2

Base Structure: X-ray

Registration Date: 2023-09-22

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	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5045730.629684
FMO2-HF: Nuclear repulsion	4920019.052848
FMO2-HF: Total energy	-125711.576836
FMO2-MP2: Total energy	-126080.118004

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:10:THR)

Summations of interaction energy for fragment #1(A:10: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.
-10.338	-6.209	0.904	-2.014	-3.019	0.019

Interaction energy analysis for fragmet #1(A:10:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.007 / q_NPA : 0.001

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	12	GLN	0	-0.025	-0.013	2.403	-7.162	-3.350	0.882	-1.917	-2.777	0.020
4	A	13	GLY	0	0.025	-0.008	5.402	-0.413	-0.413	0.000	0.000	0.000	0.000
5	A	14	ARG	1	0.789	0.877	9.116	0.162	0.162	0.000	0.000	0.000	0.000
6	A	15	HIS	0	0.035	0.014	8.498	-0.163	-0.163	0.000	0.000	0.000	0.000
7	A	16	ASP	-1	-0.732	-0.819	13.644	0.037	0.037	0.000	0.000	0.000	0.000
8	A	17	PRO	0	0.024	0.007	16.411	-0.020	-0.020	0.000	0.000	0.000	0.000
9	A	18	GLU	-1	-0.934	-0.965	18.429	0.066	0.066	0.000	0.000	0.000	0.000
10	A	19	ASP	-1	-0.902	-0.952	19.643	-0.032	-0.032	0.000	0.000	0.000	0.000
11	A	20	GLY	0	-0.062	-0.030	19.676	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	21	GLN	0	-0.027	-0.042	16.788	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	22	ALA	0	-0.031	-0.003	18.624	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	23	GLY	0	0.031	0.033	17.992	-0.016	-0.016	0.000	0.000	0.000	0.000
15	A	24	ARG	1	0.833	0.922	14.783	0.229	0.229	0.000	0.000	0.000	0.000
16	A	25	ARG	1	0.846	0.906	12.308	0.140	0.140	0.000	0.000	0.000	0.000
17	A	26	VAL	0	0.013	-0.001	9.725	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	27	HIS	0	-0.038	-0.037	6.739	-0.127	-0.127	0.000	0.000	0.000	0.000
19	A	28	HIS	0	-0.038	-0.003	7.655	-0.089	-0.089	0.000	0.000	0.000	0.000
20	A	29	ILE	0	-0.044	-0.024	10.180	0.088	0.088	0.000	0.000	0.000	0.000
21	A	30	ALA	0	-0.007	0.022	6.834	0.026	0.026	0.000	0.000	0.000	0.000
22	A	31	CYS	0	-0.010	-0.024	6.674	-0.074	-0.074	0.000	0.000	0.000	0.000
23	A	32	PRO	0	-0.053	-0.027	3.295	-0.315	0.002	0.022	-0.097	-0.242	-0.001
24	A	33	ILE	0	-0.020	-0.003	6.512	0.317	0.317	0.000	0.000	0.000	0.000
25	A	34	GLN	0	0.039	0.029	10.013	-0.114	-0.114	0.000	0.000	0.000	0.000
26	A	35	VAL	0	-0.002	-0.002	12.662	0.005	0.005	0.000	0.000	0.000	0.000
27	A	36	GLY	0	0.010	0.010	15.148	0.015	0.015	0.000	0.000	0.000	0.000
28	A	37	GLU	-1	-0.905	-0.967	13.961	-0.064	-0.064	0.000	0.000	0.000	0.000
29	A	38	LEU	0	-0.012	0.000	14.689	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	39	ALA	0	-0.011	-0.003	16.851	0.003	0.003	0.000	0.000	0.000	0.000
31	A	40	ASN	0	-0.102	-0.052	18.548	0.012	0.012	0.000	0.000	0.000	0.000
32	A	41	GLN	0	-0.052	-0.016	14.293	0.020	0.020	0.000	0.000	0.000	0.000
33	A	42	GLU	-1	-0.910	-0.945	17.243	-0.149	-0.149	0.000	0.000	0.000	0.000
34	A	43	PRO	0	0.039	0.035	17.510	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	44	GLY	0	0.042	-0.003	16.188	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	45	VAL	0	-0.077	-0.029	15.614	0.036	0.036	0.000	0.000	0.000	0.000
37	A	46	ALA	0	0.012	0.011	13.724	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	47	LEU	0	-0.023	-0.015	9.247	0.003	0.003	0.000	0.000	0.000	0.000
39	A	48	ILE	0	0.027	0.013	11.297	-0.060	-0.060	0.000	0.000	0.000	0.000
40	A	49	GLY	0	-0.009	0.009	11.383	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	50	PHE	0	0.021	-0.012	12.273	0.080	0.080	0.000	0.000	0.000	0.000
42	A	51	GLU	-1	-0.826	-0.887	10.979	-0.701	-0.701	0.000	0.000	0.000	0.000
43	A	52	CYS	0	-0.020	-0.025	15.326	0.067	0.067	0.000	0.000	0.000	0.000
44	A	53	ASP	-1	-0.726	-0.859	19.089	-0.260	-0.260	0.000	0.000	0.000	0.000
45	A	54	ALA	0	0.074	0.042	22.062	0.020	0.020	0.000	0.000	0.000	0.000
46	A	55	GLY	0	-0.001	-0.011	24.471	0.019	0.019	0.000	0.000	0.000	0.000
47	A	56	VAL	0	0.018	0.007	23.681	0.014	0.014	0.000	0.000	0.000	0.000
48	A	57	GLU	-1	-0.904	-0.944	26.380	-0.128	-0.128	0.000	0.000	0.000	0.000
49	A	58	ARG	1	0.668	0.793	28.263	0.148	0.148	0.000	0.000	0.000	0.000
50	A	59	ASN	0	-0.108	-0.054	29.760	0.021	0.021	0.000	0.000	0.000	0.000
51	A	60	LYS	1	0.891	0.944	31.568	0.095	0.095	0.000	0.000	0.000	0.000
52	A	61	GLY	0	0.030	0.032	29.042	0.005	0.005	0.000	0.000	0.000	0.000
53	A	62	ARG	1	0.772	0.873	27.073	0.156	0.156	0.000	0.000	0.000	0.000
54	A	63	THR	0	-0.004	-0.011	23.484	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	64	GLY	0	-0.023	-0.017	20.534	0.011	0.011	0.000	0.000	0.000	0.000
56	A	65	ALA	0	-0.008	0.011	18.621	-0.035	-0.035	0.000	0.000	0.000	0.000
57	A	66	LYS	1	0.843	0.930	17.322	0.184	0.184	0.000	0.000	0.000	0.000
58	A	67	HIS	0	-0.006	-0.016	14.080	-0.077	-0.077	0.000	0.000	0.000	0.000
59	A	68	ALA	0	0.010	0.013	13.304	-0.074	-0.074	0.000	0.000	0.000	0.000
60	A	69	PRO	0	-0.008	0.008	11.292	-0.106	-0.106	0.000	0.000	0.000	0.000
61	A	70	SER	0	0.049	0.007	7.561	-0.209	-0.209	0.000	0.000	0.000	0.000
62	A	71	LEU	0	0.015	0.019	8.555	-0.210	-0.210	0.000	0.000	0.000	0.000
63	A	72	ILE	0	0.009	0.007	11.074	0.041	0.041	0.000	0.000	0.000	0.000
64	A	73	LYS	1	0.822	0.902	6.838	1.763	1.763	0.000	0.000	0.000	0.000
65	A	74	GLN	0	-0.020	-0.016	6.604	-0.176	-0.176	0.000	0.000	0.000	0.000
66	A	75	ALA	0	-0.048	-0.017	8.496	0.222	0.222	0.000	0.000	0.000	0.000
67	A	76	LEU	0	0.000	-0.005	10.781	0.123	0.123	0.000	0.000	0.000	0.000
68	A	77	ALA	0	0.022	0.017	7.769	0.129	0.129	0.000	0.000	0.000	0.000
69	A	78	ASN	0	0.018	0.000	9.641	0.261	0.261	0.000	0.000	0.000	0.000
70	A	79	LEU	0	-0.031	0.014	12.446	0.127	0.127	0.000	0.000	0.000	0.000
71	A	80	ALA	0	0.021	0.016	14.505	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	81	TRP	0	0.016	-0.007	14.794	-0.041	-0.041	0.000	0.000	0.000	0.000
73	A	82	HIS	0	0.010	0.004	16.869	0.043	0.043	0.000	0.000	0.000	0.000
74	A	83	HIS	1	0.866	0.931	18.548	0.296	0.296	0.000	0.000	0.000	0.000
75	A	84	PRO	0	-0.064	-0.017	17.830	-0.025	-0.025	0.000	0.000	0.000	0.000
76	A	85	ILE	0	0.002	0.006	17.122	0.018	0.018	0.000	0.000	0.000	0.000
77	A	86	PRO	0	0.041	0.039	13.100	-0.041	-0.041	0.000	0.000	0.000	0.000
78	A	87	ILE	0	0.001	-0.002	10.747	0.015	0.015	0.000	0.000	0.000	0.000
79	A	88	TYR	0	-0.006	-0.025	10.196	-0.149	-0.149	0.000	0.000	0.000	0.000
80	A	89	ASP	-1	-0.805	-0.887	5.511	-2.712	-2.712	0.000	0.000	0.000	0.000
81	A	90	LEU	0	0.009	-0.008	8.294	0.082	0.082	0.000	0.000	0.000	0.000
82	A	91	GLY	0	0.014	0.023	7.750	0.150	0.150	0.000	0.000	0.000	0.000
83	A	92	ASN	0	-0.065	-0.059	8.584	-0.158	-0.158	0.000	0.000	0.000	0.000
84	A	93	ILE	0	0.026	0.033	11.019	0.075	0.075	0.000	0.000	0.000	0.000
85	A	94	ARG	1	0.858	0.910	11.855	0.384	0.384	0.000	0.000	0.000	0.000
86	A	95	CYS	0	-0.026	-0.012	15.713	0.046	0.046	0.000	0.000	0.000	0.000
87	A	96	GLU	-1	-0.947	-0.967	19.405	-0.110	-0.110	0.000	0.000	0.000	0.000
88	A	97	GLY	0	0.011	-0.004	21.318	0.013	0.013	0.000	0.000	0.000	0.000
89	A	98	ASP	-1	-0.766	-0.871	24.205	-0.138	-0.138	0.000	0.000	0.000	0.000
90	A	99	GLU	-1	-0.913	-0.939	23.991	-0.103	-0.103	0.000	0.000	0.000	0.000
91	A	100	LEU	0	-0.040	-0.036	23.684	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	101	GLU	-1	-0.763	-0.863	24.245	-0.146	-0.146	0.000	0.000	0.000	0.000
93	A	102	GLN	0	0.004	0.005	24.287	-0.008	-0.008	0.000	0.000	0.000	0.000
94	A	103	ALA	0	0.064	0.036	20.126	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	104	GLN	0	-0.033	-0.042	20.513	-0.012	-0.012	0.000	0.000	0.000	0.000
96	A	105	GLN	0	0.020	0.016	22.356	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	106	GLU	-1	-0.899	-0.949	17.289	-0.225	-0.225	0.000	0.000	0.000	0.000
98	A	107	CYS	0	-0.048	-0.025	17.786	-0.029	-0.029	0.000	0.000	0.000	0.000
99	A	108	ALA	0	0.026	0.008	18.791	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	109	GLN	0	-0.051	-0.033	20.702	0.006	0.006	0.000	0.000	0.000	0.000
101	A	110	VAL	0	-0.007	0.007	14.552	0.009	0.009	0.000	0.000	0.000	0.000
102	A	111	ILE	0	0.025	0.016	17.981	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	112	GLN	0	0.006	0.010	19.527	0.006	0.006	0.000	0.000	0.000	0.000
104	A	113	GLN	0	-0.045	-0.032	19.356	0.021	0.021	0.000	0.000	0.000	0.000
105	A	114	ALA	0	0.010	0.004	17.140	0.006	0.006	0.000	0.000	0.000	0.000
106	A	115	LEU	0	0.004	0.001	19.007	0.004	0.004	0.000	0.000	0.000	0.000
107	A	116	PRO	0	-0.037	-0.002	21.948	0.007	0.007	0.000	0.000	0.000	0.000
108	A	117	HIS	0	-0.018	-0.010	19.612	0.019	0.019	0.000	0.000	0.000	0.000
109	A	118	ALA	0	-0.039	-0.007	17.888	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	119	ARG	1	0.873	0.946	19.889	0.249	0.249	0.000	0.000	0.000	0.000
111	A	120	ALA	0	0.022	-0.001	16.725	-0.037	-0.037	0.000	0.000	0.000	0.000
112	A	121	ILE	0	0.012	-0.002	15.513	0.040	0.040	0.000	0.000	0.000	0.000
113	A	122	VAL	0	0.008	-0.010	14.979	-0.083	-0.083	0.000	0.000	0.000	0.000
114	A	123	LEU	0	-0.012	-0.008	11.762	0.034	0.034	0.000	0.000	0.000	0.000
115	A	124	GLY	0	0.028	-0.006	14.530	-0.050	-0.050	0.000	0.000	0.000	0.000
116	A	125	GLY	0	0.034	0.021	16.686	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	126	GLY	0	0.028	-0.011	18.789	0.003	0.003	0.000	0.000	0.000	0.000
118	A	127	HIS	1	0.830	0.919	21.954	0.204	0.204	0.000	0.000	0.000	0.000
119	A	128	GLU	-1	-0.762	-0.888	22.711	-0.224	-0.224	0.000	0.000	0.000	0.000
120	A	129	ILE	0	-0.026	-0.003	17.613	0.011	0.011	0.000	0.000	0.000	0.000
121	A	130	ALA	0	0.035	0.021	21.958	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	131	TRP	0	-0.048	-0.020	24.721	0.011	0.011	0.000	0.000	0.000	0.000
123	A	132	ALA	0	0.026	0.017	21.201	0.010	0.010	0.000	0.000	0.000	0.000
124	A	133	THR	0	0.000	-0.033	21.339	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	134	PHE	0	0.005	0.005	22.674	0.010	0.010	0.000	0.000	0.000	0.000
126	A	135	GLN	0	0.022	0.017	25.425	0.004	0.004	0.000	0.000	0.000	0.000
127	A	136	GLY	0	0.050	0.026	22.875	0.010	0.010	0.000	0.000	0.000	0.000
128	A	137	LEU	0	-0.039	-0.019	23.898	0.008	0.008	0.000	0.000	0.000	0.000
129	A	138	ALA	0	-0.009	-0.009	25.811	0.012	0.012	0.000	0.000	0.000	0.000
130	A	139	GLN	0	-0.006	-0.028	25.696	0.013	0.013	0.000	0.000	0.000	0.000
131	A	140	HIS	0	0.022	0.019	25.110	0.010	0.010	0.000	0.000	0.000	0.000
132	A	141	PHE	0	-0.012	0.003	27.176	0.008	0.008	0.000	0.000	0.000	0.000
133	A	142	LEU	0	-0.009	0.001	30.540	0.009	0.009	0.000	0.000	0.000	0.000
134	A	143	ALA	0	-0.046	-0.021	28.763	0.009	0.009	0.000	0.000	0.000	0.000
135	A	144	THR	0	-0.050	-0.042	28.396	0.006	0.006	0.000	0.000	0.000	0.000
136	A	145	GLY	0	-0.033	-0.006	31.528	0.003	0.003	0.000	0.000	0.000	0.000
137	A	146	VAL	0	-0.023	-0.005	32.332	0.006	0.006	0.000	0.000	0.000	0.000
138	A	147	LYS	1	0.928	0.948	34.858	0.072	0.072	0.000	0.000	0.000	0.000
139	A	148	GLN	0	-0.035	-0.021	37.688	0.002	0.002	0.000	0.000	0.000	0.000
140	A	149	PRO	0	-0.010	0.014	33.105	0.002	0.002	0.000	0.000	0.000	0.000
141	A	150	ARG	1	0.886	0.946	35.351	0.101	0.101	0.000	0.000	0.000	0.000
142	A	151	ILE	0	-0.026	-0.019	30.064	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	152	GLY	0	0.041	0.016	32.277	0.006	0.006	0.000	0.000	0.000	0.000
144	A	153	ILE	0	-0.067	-0.030	28.956	-0.014	-0.014	0.000	0.000	0.000	0.000
145	A	154	ILE	0	-0.023	-0.015	29.457	0.011	0.011	0.000	0.000	0.000	0.000
146	A	155	ASN	0	0.002	-0.026	28.177	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	156	PHE	0	-0.028	0.000	27.651	0.016	0.016	0.000	0.000	0.000	0.000
148	A	157	ASP	-1	-0.667	-0.853	27.981	-0.198	-0.198	0.000	0.000	0.000	0.000
149	A	158	ALA	0	0.025	0.031	30.181	0.013	0.013	0.000	0.000	0.000	0.000
150	A	159	HIS	0	-0.113	-0.060	30.907	0.027	0.027	0.000	0.000	0.000	0.000
151	A	160	PHE	0	0.025	0.001	32.412	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	161	ASP	-1	-0.816	-0.906	29.384	-0.171	-0.171	0.000	0.000	0.000	0.000
153	A	162	LEU	0	-0.020	-0.007	32.550	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	163	ARG	1	0.914	0.952	34.042	0.125	0.125	0.000	0.000	0.000	0.000
155	A	164	THR	0	-0.033	-0.024	35.783	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	165	PHE	0	0.006	-0.006	34.157	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	166	GLU	-1	-0.909	-0.948	36.010	-0.080	-0.080	0.000	0.000	0.000	0.000
158	A	167	SER	0	-0.029	-0.020	38.992	0.003	0.003	0.000	0.000	0.000	0.000
159	A	168	GLU	-1	-0.915	-0.939	42.310	-0.058	-0.058	0.000	0.000	0.000	0.000
160	A	169	LEU	0	-0.057	-0.036	44.707	0.003	0.003	0.000	0.000	0.000	0.000
161	A	170	ALA	0	-0.037	-0.031	42.520	0.002	0.002	0.000	0.000	0.000	0.000
162	A	171	PRO	0	0.005	0.011	39.933	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	172	VAL	0	-0.072	-0.023	37.096	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	173	ARG	1	0.900	0.927	31.061	0.109	0.109	0.000	0.000	0.000	0.000
165	A	174	PRO	0	0.007	0.006	29.963	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	175	SER	0	-0.022	-0.020	28.795	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	176	SER	0	0.059	0.030	26.494	0.001	0.001	0.000	0.000	0.000	0.000
168	A	177	GLY	0	0.058	0.033	27.796	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	178	THR	0	-0.078	-0.038	30.753	0.009	0.009	0.000	0.000	0.000	0.000
170	A	179	PRO	0	0.020	0.038	27.566	0.008	0.008	0.000	0.000	0.000	0.000
171	A	180	PHE	0	0.060	0.015	27.607	0.004	0.004	0.000	0.000	0.000	0.000
172	A	181	ASN	0	-0.066	-0.028	32.100	0.010	0.010	0.000	0.000	0.000	0.000
173	A	182	GLN	0	0.043	0.028	29.592	0.003	0.003	0.000	0.000	0.000	0.000
174	A	183	ILE	0	0.007	0.010	28.322	0.005	0.005	0.000	0.000	0.000	0.000
175	A	184	HIS	0	0.000	0.011	32.584	0.004	0.004	0.000	0.000	0.000	0.000
176	A	185	HIS	0	-0.028	-0.026	36.094	0.009	0.009	0.000	0.000	0.000	0.000
177	A	186	PHE	0	0.002	0.001	32.427	0.005	0.005	0.000	0.000	0.000	0.000
178	A	187	CYS	0	-0.038	-0.024	34.411	0.002	0.002	0.000	0.000	0.000	0.000
179	A	188	GLN	0	0.010	0.005	36.747	0.004	0.004	0.000	0.000	0.000	0.000
180	A	189	GLN	0	-0.055	-0.033	38.530	0.002	0.002	0.000	0.000	0.000	0.000
181	A	190	GLN	0	-0.046	-0.002	35.352	0.003	0.003	0.000	0.000	0.000	0.000
182	A	191	GLY	0	-0.020	0.006	38.837	0.003	0.003	0.000	0.000	0.000	0.000
183	A	192	TRP	0	-0.044	-0.030	32.040	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	193	ASP	-1	-0.879	-0.932	38.703	-0.092	-0.092	0.000	0.000	0.000	0.000
185	A	194	PHE	0	-0.048	-0.033	33.792	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	195	HIS	0	0.018	0.011	35.691	0.005	0.005	0.000	0.000	0.000	0.000
187	A	196	TYR	0	-0.018	-0.019	31.252	-0.011	-0.011	0.000	0.000	0.000	0.000
188	A	197	ALA	0	0.016	0.004	33.723	0.008	0.008	0.000	0.000	0.000	0.000
189	A	198	CYS	0	-0.052	0.002	32.830	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	199	LEU	0	-0.030	-0.026	32.511	0.012	0.012	0.000	0.000	0.000	0.000
191	A	200	GLY	0	0.023	-0.005	32.590	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	201	VAL	0	0.022	0.033	34.609	0.000	0.000	0.000	0.000	0.000	0.000
193	A	202	SER	0	0.026	0.017	36.006	0.009	0.009	0.000	0.000	0.000	0.000
194	A	203	ARG	1	0.812	0.886	37.770	0.084	0.084	0.000	0.000	0.000	0.000
195	A	204	ALA	0	-0.049	-0.024	40.032	0.004	0.004	0.000	0.000	0.000	0.000
196	A	205	SER	0	-0.003	0.003	35.795	0.001	0.001	0.000	0.000	0.000	0.000
197	A	206	ASN	0	-0.017	-0.022	35.930	-0.006	-0.006	0.000	0.000	0.000	0.000
198	A	207	THR	0	0.012	0.001	39.270	0.003	0.003	0.000	0.000	0.000	0.000
199	A	208	PRO	0	0.049	0.000	42.494	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	209	ALA	0	0.050	0.035	43.024	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	210	LEU	0	-0.030	-0.013	37.344	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	211	PHE	0	0.013	0.014	40.815	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	212	GLU	-1	-0.913	-0.951	42.651	-0.070	-0.070	0.000	0.000	0.000	0.000
204	A	213	ARG	1	0.859	0.935	39.317	0.093	0.093	0.000	0.000	0.000	0.000
205	A	214	ALA	0	0.028	0.008	39.674	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	215	ASP	-1	-0.816	-0.882	40.957	-0.083	-0.083	0.000	0.000	0.000	0.000
207	A	216	LYS	1	0.876	0.941	44.329	0.075	0.075	0.000	0.000	0.000	0.000
208	A	217	LEU	0	-0.088	-0.051	38.922	0.002	0.002	0.000	0.000	0.000	0.000
209	A	218	GLY	0	0.003	0.021	41.323	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	219	VAL	0	-0.042	-0.013	37.005	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	220	TRP	0	0.008	0.017	36.226	0.002	0.002	0.000	0.000	0.000	0.000
212	A	221	TYR	0	-0.040	-0.070	37.617	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	222	VAL	0	-0.025	0.005	37.517	0.007	0.007	0.000	0.000	0.000	0.000
214	A	223	GLU	-1	-0.725	-0.850	37.459	-0.092	-0.092	0.000	0.000	0.000	0.000
215	A	224	ASP	-1	-0.785	-0.897	36.265	-0.105	-0.105	0.000	0.000	0.000	0.000
216	A	225	LYS	1	0.783	0.854	37.738	0.083	0.083	0.000	0.000	0.000	0.000
217	A	226	ALA	0	-0.041	-0.013	40.593	0.005	0.005	0.000	0.000	0.000	0.000
218	A	227	PHE	0	0.006	0.032	35.462	0.002	0.002	0.000	0.000	0.000	0.000
219	A	228	SER	0	-0.021	-0.026	39.384	0.004	0.004	0.000	0.000	0.000	0.000
220	A	229	PRO	0	0.029	-0.009	40.701	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	230	LEU	0	-0.024	-0.015	41.997	0.001	0.001	0.000	0.000	0.000	0.000
222	A	231	SER	0	0.013	0.013	42.336	0.002	0.002	0.000	0.000	0.000	0.000
223	A	232	LEU	0	0.000	0.019	37.626	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	233	LYS	1	0.926	0.959	41.160	0.076	0.076	0.000	0.000	0.000	0.000
225	A	234	ASP	-1	-0.899	-0.941	43.591	-0.077	-0.077	0.000	0.000	0.000	0.000
226	A	235	HIS	0	0.025	-0.008	39.153	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	236	LEU	0	0.008	0.007	36.159	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	237	THR	0	-0.037	-0.025	39.274	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	238	GLN	0	-0.004	0.006	40.901	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	239	LEU	0	0.006	0.007	33.605	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	240	GLN	0	-0.062	-0.043	37.230	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	241	HIS	0	-0.010	-0.009	38.910	0.003	0.003	0.000	0.000	0.000	0.000
233	A	242	PHE	0	-0.004	0.018	33.591	0.000	0.000	0.000	0.000	0.000	0.000
234	A	243	ILE	0	0.016	-0.012	33.524	-0.003	-0.003	0.000	0.000	0.000	0.000
235	A	244	ASP	-1	-0.863	-0.938	36.261	-0.101	-0.101	0.000	0.000	0.000	0.000
236	A	245	ASP	-1	-0.920	-0.958	39.348	-0.089	-0.089	0.000	0.000	0.000	0.000
237	A	246	CYS	0	-0.088	-0.014	34.742	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	247	ASP	-1	-0.846	-0.902	34.822	-0.108	-0.108	0.000	0.000	0.000	0.000
239	A	248	TYR	0	-0.017	-0.013	29.622	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	249	LEU	0	0.004	0.006	28.936	0.006	0.006	0.000	0.000	0.000	0.000
241	A	250	TYR	0	-0.057	-0.059	23.529	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	251	LEU	0	-0.030	-0.007	24.262	0.013	0.013	0.000	0.000	0.000	0.000
243	A	252	THR	0	-0.043	-0.039	23.743	-0.019	-0.019	0.000	0.000	0.000	0.000
244	A	253	ILE	0	0.013	-0.004	22.912	0.022	0.022	0.000	0.000	0.000	0.000
245	A	254	ASP	-1	-0.760	-0.874	23.103	-0.265	-0.265	0.000	0.000	0.000	0.000
246	A	255	LEU	0	-0.007	-0.034	19.855	0.012	0.012	0.000	0.000	0.000	0.000
247	A	256	ASP	-1	-0.890	-0.940	24.460	-0.165	-0.165	0.000	0.000	0.000	0.000
248	A	257	VAL	0	-0.002	0.011	27.513	0.019	0.019	0.000	0.000	0.000	0.000
249	A	258	PHE	0	-0.052	-0.028	24.532	0.015	0.015	0.000	0.000	0.000	0.000
250	A	259	PRO	0	-0.023	-0.016	29.192	0.003	0.003	0.000	0.000	0.000	0.000
251	A	260	ALA	0	0.043	0.018	29.287	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	261	ALA	0	-0.050	-0.028	28.559	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	262	SER	0	-0.039	-0.021	27.040	0.001	0.001	0.000	0.000	0.000	0.000
254	A	263	ALA	0	0.002	0.004	24.356	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	264	PRO	0	-0.016	0.010	24.202	0.004	0.004	0.000	0.000	0.000	0.000
256	A	265	GLY	0	0.046	0.017	21.953	0.009	0.009	0.000	0.000	0.000	0.000
257	A	266	VAL	0	0.046	0.037	22.059	-0.033	-0.033	0.000	0.000	0.000	0.000
258	A	267	SER	0	0.030	0.028	24.438	0.025	0.025	0.000	0.000	0.000	0.000
259	A	268	ALA	0	0.039	0.013	26.734	0.016	0.016	0.000	0.000	0.000	0.000
260	A	269	PRO	0	-0.008	0.001	27.922	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	270	ALA	0	0.052	0.041	29.744	0.013	0.013	0.000	0.000	0.000	0.000
262	A	271	ALA	0	-0.021	-0.014	32.235	0.004	0.004	0.000	0.000	0.000	0.000
263	A	272	ARG	1	0.864	0.944	35.417	0.109	0.109	0.000	0.000	0.000	0.000
264	A	273	GLY	0	0.073	0.037	32.859	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	274	VAL	0	-0.043	-0.022	32.342	0.012	0.012	0.000	0.000	0.000	0.000
266	A	275	SER	0	0.044	0.010	31.420	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	276	LEU	0	0.089	0.033	25.680	0.001	0.001	0.000	0.000	0.000	0.000
268	A	277	GLU	-1	-0.947	-0.977	29.433	-0.127	-0.127	0.000	0.000	0.000	0.000
269	A	278	ALA	0	-0.055	-0.019	32.142	0.005	0.005	0.000	0.000	0.000	0.000
270	A	279	LEU	0	0.028	-0.002	29.704	0.004	0.004	0.000	0.000	0.000	0.000
271	A	280	ALA	0	-0.002	0.013	29.693	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	281	PRO	0	0.022	0.017	30.723	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	282	TYR	0	0.004	-0.011	32.267	0.004	0.004	0.000	0.000	0.000	0.000
274	A	283	PHE	0	0.018	0.006	27.127	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	284	ASP	-1	-0.884	-0.942	28.867	-0.178	-0.178	0.000	0.000	0.000	0.000
276	A	285	ARG	1	0.788	0.898	30.227	0.126	0.126	0.000	0.000	0.000	0.000
277	A	286	ILE	0	0.017	-0.006	27.980	0.003	0.003	0.000	0.000	0.000	0.000
278	A	287	LEU	0	-0.007	-0.007	24.281	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	288	HIS	0	-0.034	-0.001	27.666	0.004	0.004	0.000	0.000	0.000	0.000
280	A	289	TYR	0	-0.042	-0.006	30.453	0.008	0.008	0.000	0.000	0.000	0.000
281	A	290	LYS	1	0.885	0.927	26.109	0.174	0.174	0.000	0.000	0.000	0.000
282	A	291	ASN	0	-0.012	-0.009	26.885	-0.012	-0.012	0.000	0.000	0.000	0.000
283	A	292	LYS	1	0.847	0.917	29.041	0.126	0.126	0.000	0.000	0.000	0.000
284	A	293	LEU	0	-0.035	-0.004	23.808	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	294	MET	0	-0.022	0.001	24.853	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	295	ILE	0	-0.021	-0.017	20.310	-0.021	-0.021	0.000	0.000	0.000	0.000
287	A	296	ALA	0	0.029	0.003	20.552	0.026	0.026	0.000	0.000	0.000	0.000
288	A	297	ASP	-1	-0.740	-0.801	18.992	-0.342	-0.342	0.000	0.000	0.000	0.000
289	A	298	ILE	0	-0.016	-0.006	17.845	0.028	0.028	0.000	0.000	0.000	0.000
290	A	299	ALA	0	-0.034	-0.026	18.715	-0.039	-0.039	0.000	0.000	0.000	0.000
291	A	300	GLU	-1	-0.796	-0.920	21.153	-0.224	-0.224	0.000	0.000	0.000	0.000
292	A	301	TYR	0	-0.057	-0.028	15.155	0.001	0.001	0.000	0.000	0.000	0.000
293	A	302	ASN	0	-0.026	-0.046	18.957	-0.032	-0.032	0.000	0.000	0.000	0.000
294	A	303	PRO	0	0.018	-0.009	15.947	0.027	0.027	0.000	0.000	0.000	0.000
295	A	304	SER	0	-0.036	-0.009	18.564	0.019	0.019	0.000	0.000	0.000	0.000
296	A	305	PHE	0	-0.044	-0.023	21.432	0.031	0.031	0.000	0.000	0.000	0.000
297	A	306	ASP	-1	-0.681	-0.800	19.044	-0.286	-0.286	0.000	0.000	0.000	0.000
298	A	307	ILE	0	-0.045	-0.018	21.861	0.023	0.023	0.000	0.000	0.000	0.000
299	A	308	ASP	-1	-0.860	-0.929	20.677	-0.141	-0.141	0.000	0.000	0.000	0.000
300	A	309	GLN	0	-0.015	-0.011	14.726	0.024	0.024	0.000	0.000	0.000	0.000
301	A	310	HIS	0	0.028	0.010	18.426	-0.047	-0.047	0.000	0.000	0.000	0.000
302	A	311	THR	0	0.008	-0.027	20.212	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	312	ALA	0	0.001	0.014	14.812	-0.030	-0.030	0.000	0.000	0.000	0.000
304	A	313	ARG	1	0.805	0.898	16.336	0.154	0.154	0.000	0.000	0.000	0.000
305	A	314	LEU	0	-0.031	0.006	17.567	-0.009	-0.009	0.000	0.000	0.000	0.000
306	A	315	ALA	0	0.033	0.005	17.021	0.001	0.001	0.000	0.000	0.000	0.000
307	A	316	ALA	0	0.016	0.008	14.549	-0.028	-0.028	0.000	0.000	0.000	0.000
308	A	317	ARG	1	0.812	0.880	15.940	0.257	0.257	0.000	0.000	0.000	0.000
309	A	318	LEU	0	0.042	0.023	19.043	0.012	0.012	0.000	0.000	0.000	0.000
310	A	319	CYS	0	0.000	0.010	14.962	-0.017	-0.017	0.000	0.000	0.000	0.000
311	A	320	TRP	0	-0.042	-0.030	15.860	0.020	0.020	0.000	0.000	0.000	0.000
312	A	321	ASP	-1	-0.817	-0.880	17.565	-0.261	-0.261	0.000	0.000	0.000	0.000
313	A	322	ILE	0	0.022	0.010	19.510	0.024	0.024	0.000	0.000	0.000	0.000
314	A	323	ALA	0	0.036	0.014	16.369	0.017	0.017	0.000	0.000	0.000	0.000
315	A	324	ASN	0	-0.008	-0.011	18.363	0.036	0.036	0.000	0.000	0.000	0.000
316	A	325	ALA	0	0.023	0.032	20.866	0.025	0.025	0.000	0.000	0.000	0.000
317	A	326	MET	0	-0.006	-0.010	19.832	0.009	0.009	0.000	0.000	0.000	0.000
318	A	327	ALA	0	0.004	-0.009	18.858	0.016	0.016	0.000	0.000	0.000	0.000
319	A	328	GLU	-1	-0.896	-0.943	20.741	-0.177	-0.177	0.000	0.000	0.000	0.000
320	A	329	GLN	0	-0.005	0.003	24.264	0.025	0.025	0.000	0.000	0.000	0.000
321	A	330	VAL	0	-0.018	-0.012	20.429	0.020	0.020	0.000	0.000	0.000	0.000
322	A	331	GLN	0	-0.005	-0.010	22.712	0.002	0.002	0.000	0.000	0.000	0.000
323	A	332	SER	0	-0.078	-0.019	25.079	0.017	0.017	0.000	0.000	0.000	0.000
324	A	333	ILE	0	-0.056	-0.010	26.457	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:10:THR)