FMO DATABASE

FMODB ID: 72L9K

Calculation Name: 2HQ1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2HQ1

Chain ID: A

ChEMBL ID:

UniProt ID: A3DDY9

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	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	221
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2435024.67333
FMO2-HF: Nuclear repulsion	2352352.426383
FMO2-HF: Total energy	-82672.246948
FMO2-MP2: Total energy	-82911.080329

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:1:MET)

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

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.
-19.406	-14.92	11.516	-3.931	-12.073	-0.02

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : -0.012

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	3	LEU	0	-0.033	-0.017	3.291	-1.138	0.970	-0.001	-0.922	-1.185	0.002
4	A	4	LYS	1	0.894	0.965	2.587	-13.237	-10.562	1.767	-1.551	-2.892	0.018
5	A	5	GLY	0	-0.010	-0.004	4.570	-1.850	-1.695	0.003	-0.079	-0.079	0.000
6	A	6	LYS	1	0.937	0.988	7.565	-1.870	-1.870	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.007	0.000	9.240	0.242	0.242	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.022	-0.015	11.097	-0.121	-0.121	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.028	0.013	12.913	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.012	0.005	13.986	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.047	0.019	16.979	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.005	0.004	20.298	-0.019	-0.019	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.020	-0.025	17.288	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.002	0.010	18.409	-0.023	-0.023	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.923	0.937	20.548	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	16	GLY	0	0.037	0.024	21.319	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	LEU	0	0.060	0.022	18.465	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.065	0.033	17.629	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.939	0.982	16.136	0.219	0.219	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.040	0.018	14.811	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.001	-0.007	13.238	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.012	0.002	11.771	0.040	0.040	0.000	0.000	0.000	0.000
23	A	23	TRP	0	0.037	0.022	9.695	0.129	0.129	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.925	0.976	7.196	0.925	0.925	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.014	-0.012	6.991	0.023	0.023	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.034	0.013	6.398	0.576	0.576	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.035	-0.027	4.520	-0.310	0.159	0.003	-0.103	-0.369	0.000
28	A	28	MET	0	-0.092	-0.014	2.520	-1.480	-0.701	3.134	-1.113	-2.800	-0.014
29	A	29	GLY	0	-0.023	-0.030	2.373	-1.782	-1.308	6.393	-2.524	-4.343	-0.027
30	A	30	ALA	0	0.031	0.025	3.450	1.830	-0.344	0.217	2.361	-0.405	0.001
31	A	31	ASN	0	0.004	-0.001	6.987	-0.225	-0.225	0.000	0.000	0.000	0.000
32	A	32	ILE	0	0.006	-0.004	9.801	-0.112	-0.112	0.000	0.000	0.000	0.000
33	A	33	VAL	0	0.005	0.007	12.391	-0.057	-0.057	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.003	0.003	14.868	-0.028	-0.028	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.001	-0.010	17.589	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.034	-0.022	21.275	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.081	0.048	24.125	0.008	0.008	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.061	0.015	26.663	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.002	0.007	28.486	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.083	-0.030	24.974	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.062	0.028	26.439	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.023	0.004	22.303	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.036	-0.013	20.142	-0.011	-0.011	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.837	-0.911	19.725	0.057	0.057	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.010	0.011	19.424	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.006	-0.010	16.138	-0.034	-0.034	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.007	-0.009	15.321	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.900	-0.946	14.584	-0.018	-0.018	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.949	-0.982	14.566	-0.236	-0.236	0.000	0.000	0.000	0.000
50	A	50	PHE	0	-0.046	-0.038	10.956	-0.102	-0.102	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.922	0.976	9.845	-0.276	-0.276	0.000	0.000	0.000	0.000
52	A	52	ALA	0	0.003	-0.003	10.805	-0.051	-0.051	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.039	-0.010	8.328	-0.087	-0.087	0.000	0.000	0.000	0.000
54	A	54	GLY	0	-0.012	0.000	6.582	-0.436	-0.436	0.000	0.000	0.000	0.000
55	A	55	ILE	0	-0.060	-0.011	6.296	0.261	0.261	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.074	-0.040	7.621	-0.354	-0.354	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.016	-0.004	10.160	0.130	0.130	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.031	0.035	13.095	-0.046	-0.046	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.003	-0.019	16.784	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.011	0.018	19.539	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.905	0.934	22.440	-0.098	-0.098	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.035	0.019	25.348	0.005	0.005	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.928	-0.970	27.199	0.060	0.060	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.009	-0.008	24.230	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.926	0.965	27.687	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	66	ASN	0	-0.052	-0.048	30.868	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	PRO	0	-0.002	-0.013	30.863	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.828	-0.897	30.938	0.128	0.128	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.800	-0.887	28.520	0.127	0.127	0.000	0.000	0.000	0.000
70	A	70	VAL	0	-0.083	-0.040	25.988	0.019	0.019	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.834	-0.915	26.000	0.238	0.238	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.023	-0.010	26.171	0.026	0.026	0.000	0.000	0.000	0.000
73	A	73	MET	0	0.011	0.008	21.703	0.018	0.018	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.012	-0.013	21.941	0.042	0.042	0.000	0.000	0.000	0.000
75	A	75	LYS	1	0.851	0.904	22.184	-0.212	-0.212	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.009	0.003	21.312	0.027	0.027	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.011	0.004	17.975	0.036	0.036	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.063	-0.021	18.169	0.081	0.081	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.821	-0.894	20.150	0.340	0.340	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.058	-0.011	17.090	0.011	0.011	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.018	-0.032	13.521	0.087	0.087	0.000	0.000	0.000	0.000
82	A	82	GLY	0	-0.010	0.010	15.859	0.084	0.084	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.811	0.869	12.975	-1.003	-1.003	0.000	0.000	0.000	0.000
84	A	84	ILE	0	0.007	-0.009	15.781	0.017	0.017	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.817	-0.860	12.470	1.067	1.067	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.017	0.005	10.167	-0.084	-0.084	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.011	0.011	14.401	0.020	0.020	0.000	0.000	0.000	0.000
88	A	88	VAL	0	-0.006	-0.011	14.431	-0.035	-0.035	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.011	-0.015	17.494	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.018	-0.007	19.740	-0.039	-0.039	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.024	0.012	21.744	0.005	0.005	0.000	0.000	0.000	0.000
92	A	107	TRP	0	0.048	0.000	39.418	0.000	0.000	0.000	0.000	0.000	0.000
93	A	108	ASP	-1	-0.872	-0.936	38.461	0.038	0.038	0.000	0.000	0.000	0.000
94	A	109	ASP	-1	-0.939	-0.968	36.047	0.032	0.032	0.000	0.000	0.000	0.000
95	A	110	VAL	0	-0.033	-0.017	34.263	0.002	0.002	0.000	0.000	0.000	0.000
96	A	111	LEU	0	0.019	0.006	33.252	0.003	0.003	0.000	0.000	0.000	0.000
97	A	112	ASN	0	-0.017	-0.032	33.292	0.012	0.012	0.000	0.000	0.000	0.000
98	A	113	THR	0	0.013	0.018	29.851	0.010	0.010	0.000	0.000	0.000	0.000
99	A	114	ASN	0	-0.020	0.011	26.704	0.005	0.005	0.000	0.000	0.000	0.000
100	A	115	LEU	0	0.018	0.007	28.082	0.011	0.011	0.000	0.000	0.000	0.000
101	A	116	LYS	1	0.938	0.986	29.620	-0.056	-0.056	0.000	0.000	0.000	0.000
102	A	117	SER	0	0.042	-0.003	26.928	0.011	0.011	0.000	0.000	0.000	0.000
103	A	118	ALA	0	0.023	0.027	25.177	0.018	0.018	0.000	0.000	0.000	0.000
104	A	119	TYR	0	0.006	0.020	26.019	0.020	0.020	0.000	0.000	0.000	0.000
105	A	120	LEU	0	-0.030	-0.017	28.468	0.013	0.013	0.000	0.000	0.000	0.000
106	A	121	CYS	0	0.021	0.023	23.238	0.016	0.016	0.000	0.000	0.000	0.000
107	A	122	THR	0	0.000	-0.011	23.716	0.029	0.029	0.000	0.000	0.000	0.000
108	A	123	LYS	1	0.914	0.965	24.761	-0.117	-0.117	0.000	0.000	0.000	0.000
109	A	124	ALA	0	-0.002	-0.007	25.803	0.009	0.009	0.000	0.000	0.000	0.000
110	A	125	VAL	0	0.038	0.010	19.801	0.016	0.016	0.000	0.000	0.000	0.000
111	A	126	SER	0	-0.029	-0.016	22.697	0.026	0.026	0.000	0.000	0.000	0.000
112	A	127	LYS	1	0.838	0.920	24.331	-0.215	-0.215	0.000	0.000	0.000	0.000
113	A	128	ILE	0	-0.004	-0.003	20.294	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	129	MET	0	-0.011	0.016	17.336	0.007	0.007	0.000	0.000	0.000	0.000
115	A	130	LEU	0	-0.009	-0.009	21.420	0.006	0.006	0.000	0.000	0.000	0.000
116	A	131	LYS	1	0.895	0.953	23.738	-0.307	-0.307	0.000	0.000	0.000	0.000
117	A	132	GLN	0	-0.043	-0.024	17.395	0.031	0.031	0.000	0.000	0.000	0.000
118	A	133	LYS	1	0.934	0.979	20.289	-0.277	-0.277	0.000	0.000	0.000	0.000
119	A	134	SER	0	0.005	0.005	16.676	0.032	0.032	0.000	0.000	0.000	0.000
120	A	135	GLY	0	0.045	0.002	16.527	0.020	0.020	0.000	0.000	0.000	0.000
121	A	136	LYS	1	0.856	0.950	13.121	-0.352	-0.352	0.000	0.000	0.000	0.000
122	A	137	ILE	0	0.014	0.009	16.517	0.023	0.023	0.000	0.000	0.000	0.000
123	A	138	ILE	0	0.005	-0.001	14.050	-0.033	-0.033	0.000	0.000	0.000	0.000
124	A	139	ASN	0	-0.005	-0.009	18.377	0.016	0.016	0.000	0.000	0.000	0.000
125	A	140	ILE	0	0.028	0.009	17.773	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	141	THR	0	-0.045	-0.015	21.862	0.002	0.002	0.000	0.000	0.000	0.000
127	A	142	SER	0	0.037	0.015	24.870	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	152	GLN	0	0.052	0.016	36.120	0.000	0.000	0.000	0.000	0.000	0.000
129	A	153	ALA	0	0.027	0.009	37.533	0.001	0.001	0.000	0.000	0.000	0.000
130	A	154	ASN	0	0.066	0.041	37.774	0.000	0.000	0.000	0.000	0.000	0.000
131	A	155	TYR	0	0.048	0.026	33.366	0.004	0.004	0.000	0.000	0.000	0.000
132	A	156	ALA	0	0.001	0.005	33.367	0.003	0.003	0.000	0.000	0.000	0.000
133	A	157	ALA	0	0.023	0.008	34.488	0.003	0.003	0.000	0.000	0.000	0.000
134	A	158	SER	0	-0.012	-0.019	32.128	0.007	0.007	0.000	0.000	0.000	0.000
135	A	159	LYS	1	0.980	0.993	28.345	0.029	0.029	0.000	0.000	0.000	0.000
136	A	160	ALA	0	-0.005	-0.007	29.907	0.005	0.005	0.000	0.000	0.000	0.000
137	A	161	GLY	0	0.027	0.015	32.002	0.005	0.005	0.000	0.000	0.000	0.000
138	A	162	LEU	0	0.010	0.004	24.951	0.009	0.009	0.000	0.000	0.000	0.000
139	A	163	ILE	0	0.018	0.021	26.989	0.011	0.011	0.000	0.000	0.000	0.000
140	A	164	GLY	0	-0.006	-0.002	28.443	0.006	0.006	0.000	0.000	0.000	0.000
141	A	165	PHE	0	-0.001	-0.004	26.251	0.006	0.006	0.000	0.000	0.000	0.000
142	A	166	THR	0	0.023	-0.009	23.589	0.014	0.014	0.000	0.000	0.000	0.000
143	A	167	LYS	1	0.931	0.969	25.988	-0.027	-0.027	0.000	0.000	0.000	0.000
144	A	168	SER	0	-0.013	0.002	28.082	0.002	0.002	0.000	0.000	0.000	0.000
145	A	169	ILE	0	0.014	0.006	24.599	0.006	0.006	0.000	0.000	0.000	0.000
146	A	170	ALA	0	-0.020	0.002	24.598	0.014	0.014	0.000	0.000	0.000	0.000
147	A	171	LYS	1	0.940	0.964	25.582	-0.077	-0.077	0.000	0.000	0.000	0.000
148	A	172	GLU	-1	-0.969	-0.973	28.937	0.151	0.151	0.000	0.000	0.000	0.000
149	A	173	PHE	0	-0.027	-0.036	24.849	0.011	0.011	0.000	0.000	0.000	0.000
150	A	174	ALA	0	0.061	0.042	24.653	0.020	0.020	0.000	0.000	0.000	0.000
151	A	175	ALA	0	-0.029	-0.016	25.199	0.013	0.013	0.000	0.000	0.000	0.000
152	A	176	LYS	1	0.861	0.933	25.487	-0.187	-0.187	0.000	0.000	0.000	0.000
153	A	177	GLY	0	0.030	0.024	21.725	0.028	0.028	0.000	0.000	0.000	0.000
154	A	178	ILE	0	-0.064	-0.016	20.027	0.027	0.027	0.000	0.000	0.000	0.000
155	A	179	TYR	0	0.014	0.011	17.224	-0.053	-0.053	0.000	0.000	0.000	0.000
156	A	180	CYS	0	-0.069	-0.018	20.041	0.009	0.009	0.000	0.000	0.000	0.000
157	A	181	ASN	0	0.026	0.000	18.379	-0.037	-0.037	0.000	0.000	0.000	0.000
158	A	182	ALA	0	0.008	0.003	20.705	0.013	0.013	0.000	0.000	0.000	0.000
159	A	183	VAL	0	0.029	0.017	17.446	-0.013	-0.013	0.000	0.000	0.000	0.000
160	A	184	ALA	0	-0.031	-0.026	20.916	0.009	0.009	0.000	0.000	0.000	0.000
161	A	185	PRO	0	-0.011	-0.005	21.574	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	186	GLY	0	-0.011	-0.001	23.955	0.012	0.012	0.000	0.000	0.000	0.000
163	A	187	ILE	0	-0.028	-0.012	26.647	0.002	0.002	0.000	0.000	0.000	0.000
164	A	188	ILE	0	-0.024	0.002	22.062	-0.013	-0.013	0.000	0.000	0.000	0.000
165	A	189	LYS	1	0.861	0.907	23.360	0.207	0.207	0.000	0.000	0.000	0.000
166	A	190	THR	0	-0.046	-0.031	24.214	0.000	0.000	0.000	0.000	0.000	0.000
167	A	191	ASP	-1	-0.821	-0.922	26.557	-0.107	-0.107	0.000	0.000	0.000	0.000
168	A	192	MET	0	-0.002	0.002	28.422	0.002	0.002	0.000	0.000	0.000	0.000
169	A	193	THR	0	0.042	0.001	28.716	0.000	0.000	0.000	0.000	0.000	0.000
170	A	194	ASP	-1	-0.856	-0.914	27.248	-0.167	-0.167	0.000	0.000	0.000	0.000
171	A	195	VAL	0	-0.039	-0.016	30.625	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	196	LEU	0	-0.042	-0.003	33.132	0.008	0.008	0.000	0.000	0.000	0.000
173	A	197	PRO	0	0.029	0.008	35.735	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	198	ASP	-1	-0.757	-0.868	37.621	-0.083	-0.083	0.000	0.000	0.000	0.000
175	A	199	LYS	1	0.864	0.909	38.700	0.074	0.074	0.000	0.000	0.000	0.000
176	A	200	VAL	0	0.011	0.001	37.773	0.001	0.001	0.000	0.000	0.000	0.000
177	A	201	LYS	1	0.859	0.942	32.510	0.117	0.117	0.000	0.000	0.000	0.000
178	A	202	GLU	-1	-0.881	-0.942	35.350	-0.103	-0.103	0.000	0.000	0.000	0.000
179	A	203	MET	0	-0.056	-0.011	37.557	0.001	0.001	0.000	0.000	0.000	0.000
180	A	204	TYR	0	0.014	-0.001	33.747	0.004	0.004	0.000	0.000	0.000	0.000
181	A	205	LEU	0	0.012	0.009	30.819	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	206	ASN	0	0.004	-0.003	33.954	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	207	ASN	0	-0.083	-0.045	36.035	0.006	0.006	0.000	0.000	0.000	0.000
184	A	208	ILE	0	-0.014	0.004	29.319	0.003	0.003	0.000	0.000	0.000	0.000
185	A	209	PRO	0	-0.033	-0.005	31.271	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	210	LEU	0	-0.023	-0.017	25.581	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	211	LYS	1	0.844	0.949	29.659	0.087	0.087	0.000	0.000	0.000	0.000
188	A	212	ARG	1	0.965	0.982	24.237	0.191	0.191	0.000	0.000	0.000	0.000
189	A	213	PHE	0	-0.022	-0.008	26.948	0.009	0.009	0.000	0.000	0.000	0.000
190	A	214	GLY	0	0.063	0.031	23.293	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	215	THR	0	0.005	0.001	19.035	0.001	0.001	0.000	0.000	0.000	0.000
192	A	216	PRO	0	0.047	0.002	18.397	0.013	0.013	0.000	0.000	0.000	0.000
193	A	217	GLU	-1	-0.863	-0.942	14.559	-0.323	-0.323	0.000	0.000	0.000	0.000
194	A	218	GLU	-1	-0.912	-0.942	14.659	-0.280	-0.280	0.000	0.000	0.000	0.000
195	A	219	VAL	0	0.011	0.002	16.152	0.014	0.014	0.000	0.000	0.000	0.000
196	A	220	ALA	0	-0.004	-0.006	12.801	0.038	0.038	0.000	0.000	0.000	0.000
197	A	221	ASN	0	0.005	-0.011	11.406	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	222	VAL	0	-0.007	0.012	12.144	0.008	0.008	0.000	0.000	0.000	0.000
199	A	223	VAL	0	-0.008	-0.008	12.688	0.042	0.042	0.000	0.000	0.000	0.000
200	A	224	GLY	0	0.014	-0.004	9.451	0.078	0.078	0.000	0.000	0.000	0.000
201	A	225	PHE	0	0.011	0.007	9.474	0.066	0.066	0.000	0.000	0.000	0.000
202	A	226	LEU	0	-0.012	-0.013	11.637	0.059	0.059	0.000	0.000	0.000	0.000
203	A	227	ALA	0	-0.009	-0.002	9.766	0.059	0.059	0.000	0.000	0.000	0.000
204	A	228	SER	0	-0.065	-0.023	8.092	0.137	0.137	0.000	0.000	0.000	0.000
205	A	229	ASP	-1	-0.880	-0.968	9.371	0.625	0.625	0.000	0.000	0.000	0.000
206	A	230	ASP	-1	-0.909	-0.945	9.783	-0.270	-0.270	0.000	0.000	0.000	0.000
207	A	231	SER	0	-0.076	-0.035	12.257	0.007	0.007	0.000	0.000	0.000	0.000
208	A	232	ASN	0	-0.016	-0.022	13.787	0.038	0.038	0.000	0.000	0.000	0.000
209	A	233	TYR	0	-0.029	-0.024	16.476	-0.036	-0.036	0.000	0.000	0.000	0.000
210	A	234	ILE	0	0.000	0.032	17.511	-0.020	-0.020	0.000	0.000	0.000	0.000
211	A	235	THR	0	0.023	-0.001	19.672	0.027	0.027	0.000	0.000	0.000	0.000
212	A	236	GLY	0	0.020	0.011	22.261	-0.015	-0.015	0.000	0.000	0.000	0.000
213	A	237	GLN	0	-0.070	-0.035	22.098	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	238	VAL	0	-0.011	-0.019	22.922	0.011	0.011	0.000	0.000	0.000	0.000
215	A	239	ILE	0	0.016	0.015	18.176	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	240	ASN	0	-0.030	-0.013	22.078	0.007	0.007	0.000	0.000	0.000	0.000
217	A	241	ILE	0	0.010	0.014	18.921	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	242	ASP	-1	-0.811	-0.937	22.781	-0.080	-0.080	0.000	0.000	0.000	0.000
219	A	243	GLY	0	0.016	0.003	25.339	0.001	0.001	0.000	0.000	0.000	0.000
220	A	244	GLY	0	0.008	0.000	26.992	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	245	LEU	0	-0.041	-0.007	29.353	0.011	0.011	0.000	0.000	0.000	0.000

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