FMO DATABASE

FMODB ID: R5VY8

Calculation Name: 1K3R-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1K3R

Chain ID: A

ChEMBL ID:

UniProt ID: O26109

Base Structure: X-ray

Registration Date: 2023-06-19

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	OptAll
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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3453914.181892
FMO2-HF: Nuclear repulsion	3351174.142142
FMO2-HF: Total energy	-102740.03975
FMO2-MP2: Total energy	-103041.305522

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.
-34.79	-22.445	25.013	-14.254	-23.105	-0.073

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 : 0.002

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	ARG	1	0.854	0.918	3.282	-6.599	-2.497	0.360	-2.249	-2.212	0.007
4	A	4	VAL	0	0.035	0.033	4.020	-2.431	-1.097	0.187	-0.434	-1.088	-0.002
5	A	5	ASP	-1	-0.758	-0.862	2.478	-5.200	-3.581	2.194	-1.425	-2.388	-0.023
6	A	6	LEU	0	-0.005	-0.001	2.644	-1.131	0.760	0.961	-0.474	-2.377	0.002
7	A	7	SER	0	-0.019	-0.020	4.462	-0.922	-0.881	-0.001	-0.004	-0.036	0.000
8	A	8	LEU	0	-0.015	-0.005	7.143	0.278	0.278	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.027	0.009	9.980	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	10	ILE	0	-0.024	-0.022	13.568	0.047	0.047	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.046	0.045	16.207	-0.019	-0.019	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.815	-0.946	20.068	-0.075	-0.075	0.000	0.000	0.000	0.000
13	A	13	SER	0	0.025	-0.006	21.819	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.028	0.003	17.687	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.055	-0.067	21.707	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	16	ALA	0	0.024	0.012	24.057	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.803	-0.902	25.222	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.072	-0.021	25.219	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.031	0.006	28.404	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.825	-0.910	30.444	-0.124	-0.124	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.034	0.011	28.367	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.917	0.967	27.591	0.135	0.135	0.000	0.000	0.000	0.000
23	A	23	ILE	0	0.031	0.012	25.795	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.806	0.915	24.571	0.080	0.080	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.068	-0.058	23.256	-0.016	-0.016	0.000	0.000	0.000	0.000
26	A	26	TYR	0	0.004	-0.015	21.072	-0.041	-0.041	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.830	0.913	20.307	0.051	0.051	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.040	0.023	17.675	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.027	-0.023	16.557	-0.059	-0.059	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.047	-0.008	15.696	-0.081	-0.081	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.054	0.035	12.687	-0.070	-0.070	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.040	0.027	11.656	-0.118	-0.118	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.904	0.947	11.229	0.460	0.460	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.004	0.004	10.045	-0.189	-0.189	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.039	0.013	7.285	-0.203	-0.203	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.025	-0.030	6.223	-0.618	-0.618	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.094	-0.048	7.106	-0.282	-0.282	0.000	0.000	0.000	0.000
38	A	38	PHE	0	-0.014	-0.003	3.572	-0.260	0.263	0.006	-0.095	-0.435	0.000
39	A	39	GLY	0	0.011	0.010	2.451	-5.071	-3.402	2.132	-1.450	-2.351	-0.019
40	A	40	VAL	0	-0.009	0.000	2.696	-2.199	-1.409	1.286	-0.600	-1.477	-0.009
41	A	41	LYS	1	0.886	0.941	3.573	1.901	2.287	0.011	-0.047	-0.350	0.000
42	A	42	ARG	1	0.741	0.846	6.182	0.672	0.672	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.034	-0.014	8.687	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.009	-0.003	11.346	0.021	0.021	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.032	-0.006	14.384	0.035	0.035	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.030	-0.032	17.251	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	HIS	0	-0.071	-0.045	19.932	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.768	-0.858	23.620	0.057	0.057	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.877	-0.919	24.742	0.069	0.069	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.041	-0.013	27.827	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	ASP	-1	-0.915	-0.957	28.450	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.013	0.008	26.045	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.821	-0.881	24.727	-0.101	-0.101	0.000	0.000	0.000	0.000
54	A	54	ALA	0	0.027	0.014	21.857	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.808	0.880	21.966	0.115	0.115	0.000	0.000	0.000	0.000
56	A	56	PHE	0	0.018	0.005	23.184	-0.020	-0.020	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.042	0.026	18.072	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	58	ARG	1	0.879	0.917	18.529	0.173	0.173	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.838	-0.875	19.455	-0.228	-0.228	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.001	-0.006	19.269	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	61	LEU	0	0.029	0.021	14.060	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	62	THR	0	0.014	-0.006	15.947	-0.068	-0.068	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.053	-0.022	17.972	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.066	-0.025	15.801	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	ASP	-1	-0.749	-0.880	12.192	-0.923	-0.923	0.000	0.000	0.000	0.000
66	A	66	THR	0	-0.035	-0.025	14.976	0.011	0.011	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.041	0.032	17.389	0.016	0.016	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.030	-0.011	19.320	0.015	0.015	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.034	-0.032	20.591	0.031	0.031	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.030	0.007	20.752	0.029	0.029	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.917	0.970	18.749	0.441	0.441	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.888	0.926	23.895	0.259	0.259	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.823	0.905	26.807	0.218	0.218	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.018	0.004	22.690	0.009	0.009	0.000	0.000	0.000	0.000
75	A	75	PHE	0	0.041	0.022	21.013	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.008	-0.007	26.786	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.032	-0.021	28.398	0.009	0.009	0.000	0.000	0.000	0.000
78	A	78	MET	0	0.032	0.029	30.298	0.010	0.010	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.990	0.978	31.100	0.083	0.083	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.848	-0.900	28.088	-0.120	-0.120	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.039	0.011	24.958	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.866	0.941	28.044	0.114	0.114	0.000	0.000	0.000	0.000
83	A	83	HIS	0	0.042	0.020	27.919	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.020	0.008	23.484	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	GLY	0	0.001	0.002	24.979	-0.022	-0.022	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.052	-0.023	25.290	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.014	0.005	20.252	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.012	0.020	18.413	0.000	0.000	0.000	0.000	0.000	0.000
89	A	89	PRO	0	-0.012	-0.015	19.181	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	90	LEU	0	0.012	-0.005	12.416	-0.015	-0.015	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.924	0.971	15.332	0.525	0.525	0.000	0.000	0.000	0.000
92	A	92	THR	0	0.042	0.013	10.403	0.004	0.004	0.000	0.000	0.000	0.000
93	A	93	PRO	0	0.044	0.006	10.520	0.124	0.124	0.000	0.000	0.000	0.000
94	A	94	HIS	0	0.028	0.059	11.222	0.057	0.057	0.000	0.000	0.000	0.000
95	A	95	HIS	1	0.719	0.874	14.024	0.782	0.782	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.049	0.041	17.052	0.014	0.014	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.055	-0.044	19.540	0.017	0.017	0.000	0.000	0.000	0.000
98	A	98	GLY	0	0.044	0.019	22.951	0.011	0.011	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.871	0.925	25.486	0.181	0.181	0.000	0.000	0.000	0.000
100	A	100	PRO	0	-0.001	0.008	25.126	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.000	-0.003	24.362	0.021	0.021	0.000	0.000	0.000	0.000
102	A	102	THR	0	0.013	-0.031	25.594	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.003	0.008	24.318	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.821	-0.890	20.637	-0.367	-0.367	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.006	-0.002	16.981	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	ARG	1	0.715	0.836	18.476	0.299	0.299	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.081	0.052	13.943	0.066	0.066	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.000	-0.008	18.888	0.016	0.016	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.036	0.001	22.200	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.040	0.000	24.769	0.013	0.013	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.036	-0.021	27.486	0.004	0.004	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.884	0.929	30.769	0.142	0.142	0.000	0.000	0.000	0.000
113	A	113	ARG	1	0.879	0.941	31.743	0.106	0.106	0.000	0.000	0.000	0.000
114	A	114	VAL	0	0.020	0.024	35.149	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.904	0.933	37.444	0.082	0.082	0.000	0.000	0.000	0.000
116	A	116	LYN	0	0.067	0.035	36.964	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.036	0.021	33.825	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.043	-0.032	29.021	0.002	0.002	0.000	0.000	0.000	0.000
119	A	119	LEU	0	0.006	0.005	31.541	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.010	-0.012	25.552	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.841	-0.907	27.239	-0.217	-0.217	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.074	0.035	23.741	-0.014	-0.014	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.028	0.007	24.308	-0.019	-0.019	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.026	-0.018	26.293	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.795	-0.875	29.175	-0.145	-0.145	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.792	0.888	30.375	0.141	0.141	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.003	0.012	26.978	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	ALA	0	0.042	0.031	30.903	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.022	0.004	26.272	-0.006	-0.006	0.000	0.000	0.000	0.000
130	A	130	CYS	0	0.026	0.008	30.199	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	ARG	1	0.968	1.007	23.956	0.158	0.158	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.797	-0.925	30.300	-0.100	-0.100	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.910	0.971	30.116	0.091	0.091	0.000	0.000	0.000	0.000
134	A	134	LEU	0	0.061	0.040	25.261	0.002	0.002	0.000	0.000	0.000	0.000
135	A	135	THR	0	-0.019	0.016	26.390	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.024	0.014	27.425	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.041	-0.028	27.207	0.008	0.008	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.945	0.967	23.215	0.159	0.159	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.023	0.013	18.811	0.011	0.011	0.000	0.000	0.000	0.000
140	A	140	MET	0	-0.031	-0.014	19.212	0.015	0.015	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.024	-0.003	15.404	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.041	-0.028	18.405	0.048	0.048	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.879	0.949	20.003	0.196	0.196	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.041	-0.029	22.061	0.029	0.029	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.032	-0.008	25.323	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	ARG	0	0.092	0.062	28.046	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.013	-0.015	28.708	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.049	0.013	32.022	0.010	0.010	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.910	0.953	34.822	0.108	0.108	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.934	-0.962	34.367	-0.133	-0.133	0.000	0.000	0.000	0.000
151	A	151	ILE	0	-0.032	-0.009	28.751	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.040	0.017	30.359	0.005	0.005	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.030	-0.006	24.615	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.844	-0.905	23.886	-0.162	-0.162	0.000	0.000	0.000	0.000
155	A	155	PRO	0	-0.083	-0.058	22.183	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.826	-0.919	19.355	-0.245	-0.245	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.813	-0.893	14.377	-0.516	-0.516	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.052	-0.022	12.325	0.032	0.032	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.888	-0.937	11.220	-0.247	-0.247	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.841	-0.872	10.427	-0.553	-0.553	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.747	0.836	9.374	0.512	0.512	0.000	0.000	0.000	0.000
162	A	162	TYR	0	-0.012	-0.013	5.036	0.128	0.128	0.000	0.000	0.000	0.000
163	A	163	TRP	0	-0.047	-0.059	7.398	0.225	0.225	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.000	0.005	8.553	0.179	0.179	0.000	0.000	0.000	0.000
165	A	165	TYR	0	-0.076	-0.057	8.214	-0.203	-0.203	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.827	-0.886	10.023	-0.263	-0.263	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.030	-0.037	11.992	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.003	0.006	14.178	0.056	0.056	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.768	-0.853	16.631	-0.122	-0.122	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.003	0.009	18.365	0.027	0.027	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.837	0.900	21.042	0.117	0.117	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.873	0.906	23.145	-0.023	-0.023	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.099	0.061	22.583	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.042	0.025	16.993	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.059	0.032	19.911	0.014	0.014	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.819	-0.885	22.052	0.093	0.093	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.030	-0.016	18.093	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.023	0.012	15.387	-0.025	-0.025	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.874	0.923	16.971	-0.109	-0.109	0.000	0.000	0.000	0.000
180	A	180	THR	0	-0.101	-0.060	18.226	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.057	-0.034	12.902	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.023	0.003	14.592	0.008	0.008	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.011	-0.003	11.464	0.015	0.015	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.837	-0.935	10.958	1.229	1.229	0.000	0.000	0.000	0.000
185	A	185	VAL	0	-0.022	0.005	11.170	0.062	0.062	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.029	-0.008	11.849	0.027	0.027	0.000	0.000	0.000	0.000
187	A	187	VAL	0	-0.018	-0.023	10.929	0.031	0.031	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.047	0.032	13.876	-0.075	-0.075	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.068	-0.051	13.282	0.011	0.011	0.000	0.000	0.000	0.000
190	A	190	SER	0	0.028	-0.013	16.268	-0.092	-0.092	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.848	0.915	19.887	-0.125	-0.125	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.024	-0.020	21.716	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.024	0.035	20.094	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	SER	0	0.043	0.005	19.556	-0.028	-0.028	0.000	0.000	0.000	0.000
195	A	195	PRO	0	-0.005	0.004	18.803	0.058	0.058	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.041	0.027	12.331	0.017	0.017	0.000	0.000	0.000	0.000
197	A	197	THR	0	-0.012	-0.020	15.783	0.081	0.081	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.042	-0.019	17.261	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.040	0.019	17.069	-0.030	-0.030	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.001	0.021	12.241	0.111	0.111	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.803	-0.910	12.617	1.263	1.263	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.860	-0.868	13.968	0.986	0.986	0.000	0.000	0.000	0.000
203	A	203	VAL	0	0.072	0.024	10.705	0.107	0.107	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.789	0.885	8.516	-1.020	-1.020	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.011	-0.022	9.778	0.290	0.290	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.802	0.873	12.146	-0.840	-0.840	0.000	0.000	0.000	0.000
207	A	207	MET	0	0.013	0.015	6.309	-0.271	-0.271	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.769	0.876	6.293	-1.939	-1.939	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.015	0.013	9.318	-0.254	-0.254	0.000	0.000	0.000	0.000
210	A	210	ALA	0	-0.048	-0.021	7.717	-0.152	-0.152	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.929	0.979	8.878	-0.775	-0.775	0.000	0.000	0.000	0.000
212	A	212	GLU	-1	-0.835	-0.910	7.040	-0.023	-0.023	0.000	0.000	0.000	0.000
213	A	213	ALA	0	0.022	0.028	7.020	0.086	0.086	0.000	0.000	0.000	0.000
214	A	214	ALA	0	0.000	0.009	8.291	-0.359	-0.359	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.017	-0.006	7.855	0.114	0.114	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.021	0.002	10.773	-0.231	-0.231	0.000	0.000	0.000	0.000
217	A	217	PHE	0	0.021	0.026	10.754	0.049	0.049	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.105	0.065	16.139	-0.032	-0.032	0.000	0.000	0.000	0.000
219	A	219	GLY	0	0.004	0.014	19.486	-0.026	-0.026	0.000	0.000	0.000	0.000
220	A	220	PRO	0	-0.047	-0.029	22.270	0.019	0.019	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.056	-0.037	24.229	0.016	0.016	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.755	0.849	24.314	-0.052	-0.052	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.017	0.009	23.063	0.005	0.005	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.026	-0.016	18.162	-0.022	-0.022	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.005	-0.001	22.117	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.909	-0.950	23.590	0.224	0.224	0.000	0.000	0.000	0.000
227	A	227	ILE	0	-0.092	-0.051	19.277	-0.019	-0.019	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.897	-0.950	21.676	0.381	0.381	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.000	-0.028	17.543	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	ASP	-1	-0.848	-0.893	15.973	0.752	0.752	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.027	-0.023	13.390	0.028	0.028	0.000	0.000	0.000	0.000
232	A	232	TRP	0	0.038	0.032	16.956	-0.030	-0.030	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.022	-0.026	14.012	0.010	0.010	0.000	0.000	0.000	0.000
234	A	234	ASN	0	0.015	0.030	17.190	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	235	THR	0	0.014	-0.034	12.175	0.025	0.025	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.044	-0.010	14.768	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	237	PRO	0	-0.014	0.000	17.293	-0.053	-0.053	0.000	0.000	0.000	0.000
238	A	238	GLY	0	0.019	0.000	20.295	-0.009	-0.009	0.000	0.000	0.000	0.000
239	A	239	GLN	0	-0.010	0.013	21.550	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	CYS	0	-0.031	-0.017	23.025	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.004	-0.015	24.243	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	242	GLU	-1	-0.876	-0.939	26.185	0.064	0.064	0.000	0.000	0.000	0.000
243	A	243	THR	0	-0.016	0.002	25.362	0.016	0.016	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.021	0.006	18.769	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.848	0.908	20.732	0.048	0.048	0.000	0.000	0.000	0.000
246	A	246	THR	0	0.051	0.015	16.383	0.012	0.012	0.000	0.000	0.000	0.000
247	A	247	GLU	-1	-0.844	-0.951	15.763	-0.096	-0.096	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.831	-0.886	14.894	-0.055	-0.055	0.000	0.000	0.000	0.000
249	A	249	ALA	0	0.046	0.021	15.059	0.025	0.025	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.001	0.014	10.587	0.095	0.095	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.012	-0.012	10.588	0.036	0.036	0.000	0.000	0.000	0.000
252	A	252	ALA	0	-0.008	-0.003	10.430	0.013	0.013	0.000	0.000	0.000	0.000
253	A	253	THR	0	0.023	0.008	9.345	0.188	0.188	0.000	0.000	0.000	0.000
254	A	254	LEU	0	-0.011	-0.002	5.022	0.490	0.490	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.021	0.003	5.577	0.628	0.628	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.002	-0.006	7.200	0.280	0.280	0.000	0.000	0.000	0.000
257	A	257	PHE	0	0.058	0.000	5.398	0.224	0.224	0.000	0.000	0.000	0.000
258	A	258	ASN	0	0.003	0.013	2.543	-2.414	0.071	2.247	-1.947	-2.785	-0.011
259	A	259	MET	0	-0.024	-0.002	2.704	-0.024	0.491	1.298	-0.491	-1.322	-0.007
260	A	260	LEU	0	-0.031	-0.007	5.377	-0.354	-0.329	-0.001	-0.004	-0.019	0.000
261	A	261	THR	0	-0.023	-0.021	2.407	-5.403	-4.910	3.879	-1.666	-2.707	0.011
262	A	262	GLN	0	0.006	0.018	1.970	-6.954	-10.482	10.454	-3.368	-3.558	-0.022

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