FMO DATABASE

FMODB ID: L7NJ9

Calculation Name: 1O4U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1O4U

Chain ID: A

ChEMBL ID:

UniProt ID: Q9X1X8

Base Structure: X-ray

Registration Date: 2023-09-27

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	265
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3242527.541931
FMO2-HF: Nuclear repulsion	3139633.824636
FMO2-HF: Total energy	-102893.717295
FMO2-MP2: Total energy	-103193.233433

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.
-33.109	-24.009	8.603	-6.006	-11.696	0.004

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 : 0.019 / q_NPA : -0.006

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	LYS	1	0.939	0.959	2.942	-7.414	-4.830	0.364	-1.290	-1.658	0.011
4	A	4	ILE	0	0.015	0.005	2.180	-7.062	-4.920	4.463	-2.246	-4.358	0.013
5	A	5	LEU	0	0.045	0.027	3.674	-2.075	-1.332	0.039	-0.149	-0.632	0.000
6	A	6	ASP	-1	-0.880	-0.938	5.601	1.480	1.480	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.058	-0.009	7.087	-0.502	-0.502	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.020	0.023	7.365	-0.548	-0.548	0.000	0.000	0.000	0.000
9	A	9	MET	0	0.000	-0.002	9.359	-0.433	-0.433	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.135	-0.083	11.282	-0.267	-0.267	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.044	0.001	11.271	-0.073	-0.073	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.028	0.024	13.578	-0.128	-0.128	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.938	0.947	15.561	-0.690	-0.690	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-1.021	-0.990	17.205	0.656	0.656	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.826	-0.903	18.519	0.309	0.309	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.887	-0.870	19.781	0.324	0.324	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.017	0.000	21.317	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.827	0.888	22.132	-0.241	-0.241	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.009	-0.020	24.548	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.696	-0.802	23.788	0.198	0.198	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.036	-0.055	25.717	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.001	0.003	28.481	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.036	-0.002	25.403	-0.029	-0.029	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.016	-0.003	27.662	-0.020	-0.020	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.054	-0.036	28.754	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.007	0.008	28.257	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.886	0.953	26.825	-0.111	-0.111	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.040	-0.022	27.421	0.004	0.004	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.012	0.010	28.346	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.007	0.008	24.746	0.016	0.016	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.037	-0.019	24.136	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.081	0.047	22.293	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.036	-0.021	20.365	0.026	0.026	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.057	0.036	20.380	-0.046	-0.046	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.004	0.004	14.207	0.040	0.040	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.060	-0.039	18.575	-0.044	-0.044	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.030	0.018	18.314	0.027	0.027	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.926	0.950	20.443	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.000	-0.003	21.626	0.016	0.016	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.904	-0.963	22.421	-0.131	-0.131	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.004	0.033	23.387	-0.031	-0.031	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.039	-0.013	17.637	0.030	0.030	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.012	0.019	14.773	-0.034	-0.034	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.001	0.022	12.967	0.047	0.047	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.015	-0.010	9.457	-0.064	-0.064	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.030	0.000	6.870	0.283	0.283	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.039	0.005	7.401	0.101	0.101	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.958	-0.980	2.759	-12.515	-10.321	1.130	-1.538	-1.786	-0.017
49	A	49	VAL	0	-0.017	-0.027	2.699	-0.887	-0.035	0.252	-0.190	-0.913	0.000
50	A	50	SER	0	0.012	-0.015	4.045	1.112	1.219	0.000	-0.016	-0.092	0.000
51	A	51	ARG	1	0.940	0.979	6.896	2.164	2.164	0.000	0.000	0.000	0.000
52	A	52	MET	0	0.029	0.012	2.941	0.094	0.452	2.356	-0.570	-2.145	-0.003
53	A	53	PHE	0	-0.013	-0.001	6.642	0.335	0.335	0.000	0.000	0.000	0.000
54	A	54	LEU	0	-0.006	-0.017	8.677	0.020	0.020	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.920	-0.947	9.234	-0.881	-0.881	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.830	0.920	7.905	-1.146	-1.146	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.029	-0.008	11.115	0.070	0.070	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.092	-0.043	14.109	-0.011	-0.011	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.091	-0.028	14.905	-0.019	-0.019	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.012	0.008	14.494	-0.071	-0.071	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.008	-0.025	12.396	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.804	0.903	14.508	0.276	0.276	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.031	0.000	10.889	0.030	0.030	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.108	-0.063	14.307	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.047	0.023	13.400	0.065	0.065	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.972	-0.973	11.433	-1.188	-1.188	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.809	-0.929	7.156	-1.932	-1.932	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.007	-0.001	10.339	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.855	-0.915	13.313	-0.541	-0.541	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.064	-0.062	15.939	0.037	0.037	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.014	-0.017	16.616	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.923	-0.951	20.552	-0.190	-0.190	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.023	-0.022	24.356	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.073	-0.022	23.191	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.031	0.004	22.910	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.043	-0.010	20.154	0.009	0.009	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.056	0.032	14.738	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.013	0.007	15.665	-0.097	-0.097	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.883	-0.910	16.649	-0.222	-0.222	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.017	-0.002	14.867	-0.055	-0.055	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.909	-0.972	17.673	-0.097	-0.097	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.078	0.062	18.902	-0.017	-0.017	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.065	-0.054	21.106	0.037	0.037	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.064	0.002	21.933	0.003	0.003	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.100	-0.057	21.997	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.932	0.940	17.655	-0.121	-0.121	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.015	0.021	18.381	0.031	0.031	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.019	-0.020	19.393	0.013	0.013	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.007	-0.001	18.371	0.021	0.021	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.034	-0.009	15.094	0.067	0.067	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.919	-0.955	15.881	0.137	0.137	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.867	0.918	17.254	-0.310	-0.310	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.020	0.009	12.561	0.045	0.045	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.005	-0.002	11.466	0.059	0.059	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.028	0.011	13.191	-0.055	-0.055	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.023	-0.005	15.354	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.009	-0.008	8.823	0.013	0.013	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.020	0.004	10.716	-0.074	-0.074	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.013	0.018	12.668	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.016	-0.010	13.634	-0.041	-0.041	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.050	0.004	6.765	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.129	0.064	12.030	-0.091	-0.091	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.031	-0.005	14.635	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.040	-0.021	14.458	-0.015	-0.015	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.000	0.014	13.109	-0.019	-0.019	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.026	-0.009	15.188	-0.047	-0.047	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.075	-0.042	18.571	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.040	-0.041	16.391	0.013	0.013	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.863	0.955	15.616	0.453	0.453	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.884	0.932	19.999	0.063	0.063	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.043	-0.041	22.307	0.014	0.014	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.019	0.009	20.695	0.004	0.004	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.921	-0.953	22.870	-0.218	-0.218	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.821	0.926	25.363	0.071	0.071	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.064	-0.015	24.752	0.018	0.018	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.796	0.883	27.342	0.050	0.050	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.116	-0.064	29.114	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.007	0.013	26.965	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.924	0.962	21.403	0.147	0.147	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.013	0.017	19.573	0.028	0.028	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.044	0.017	18.520	-0.026	-0.026	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.022	0.009	16.708	0.024	0.024	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.048	0.025	18.675	0.022	0.022	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.864	0.906	17.486	-0.228	-0.228	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.931	0.973	18.402	-0.184	-0.184	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.001	0.014	13.759	-0.028	-0.028	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.044	0.021	17.013	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.007	-0.002	15.594	0.128	0.128	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.011	0.006	13.236	-0.036	-0.036	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.083	0.030	11.216	0.320	0.320	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.023	0.017	11.976	-0.063	-0.063	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.047	-0.039	5.966	-0.171	-0.171	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.017	0.009	7.176	0.091	0.091	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.036	-0.002	9.543	-0.331	-0.331	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.883	0.933	10.321	-0.635	-0.635	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.027	0.017	4.557	-0.162	-0.042	-0.001	-0.007	-0.112	0.000
137	A	137	ALA	0	0.051	0.031	8.533	-0.258	-0.258	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.032	-0.016	11.122	-0.084	-0.084	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.006	0.006	9.893	-0.042	-0.042	0.000	0.000	0.000	0.000
140	A	140	HIS	0	0.023	0.003	6.497	0.264	0.264	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.024	0.004	11.808	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.047	-0.015	14.708	0.029	0.029	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.033	-0.011	15.854	0.035	0.035	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-1.007	-0.992	14.001	-0.375	-0.375	0.000	0.000	0.000	0.000
145	A	153	CYM	-1	-0.827	-0.880	17.278	0.153	0.153	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.063	-0.031	18.779	0.058	0.058	0.000	0.000	0.000	0.000
147	A	155	MET	0	-0.033	0.012	21.386	-0.027	-0.027	0.000	0.000	0.000	0.000
148	A	156	ILE	0	-0.045	-0.017	23.146	0.024	0.024	0.000	0.000	0.000	0.000
149	A	157	LYS	1	0.854	0.890	24.099	-0.278	-0.278	0.000	0.000	0.000	0.000
150	A	158	ASP	-1	-0.725	-0.861	27.990	0.172	0.172	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.021	-0.019	29.240	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	160	HIS	0	0.040	0.024	24.634	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	161	LEU	0	0.026	0.022	30.041	-0.010	-0.010	0.000	0.000	0.000	0.000
154	A	162	LYS	1	0.825	0.898	33.112	-0.181	-0.181	0.000	0.000	0.000	0.000
155	A	163	MET	0	-0.064	-0.016	32.168	-0.008	-0.008	0.000	0.000	0.000	0.000
156	A	164	TYR	0	-0.024	-0.024	28.628	0.000	0.000	0.000	0.000	0.000	0.000
157	A	165	GLY	0	-0.015	0.003	34.509	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.012	-0.020	36.120	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	167	ALA	0	0.086	0.032	33.558	0.009	0.009	0.000	0.000	0.000	0.000
160	A	168	GLU	-1	-0.873	-0.929	33.571	0.092	0.092	0.000	0.000	0.000	0.000
161	A	169	ARG	1	0.877	0.926	34.983	-0.136	-0.136	0.000	0.000	0.000	0.000
162	A	170	ALA	0	0.001	-0.006	30.513	0.007	0.007	0.000	0.000	0.000	0.000
163	A	171	VAL	0	0.029	0.017	29.902	0.014	0.014	0.000	0.000	0.000	0.000
164	A	172	GLN	0	-0.070	-0.045	30.623	0.002	0.002	0.000	0.000	0.000	0.000
165	A	173	GLU	-1	-0.864	-0.918	30.402	0.149	0.149	0.000	0.000	0.000	0.000
166	A	174	VAL	0	0.026	0.009	24.887	0.008	0.008	0.000	0.000	0.000	0.000
167	A	175	ARG	1	0.882	0.939	26.535	-0.088	-0.088	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.802	0.902	28.179	-0.136	-0.136	0.000	0.000	0.000	0.000
169	A	177	ILE	0	-0.070	-0.027	24.343	0.003	0.003	0.000	0.000	0.000	0.000
170	A	178	ILE	0	-0.024	0.006	22.120	0.030	0.030	0.000	0.000	0.000	0.000
171	A	179	PRO	0	-0.001	-0.006	20.646	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	180	PHE	0	0.000	-0.013	23.951	0.003	0.003	0.000	0.000	0.000	0.000
173	A	181	THR	0	-0.026	-0.015	21.854	0.002	0.002	0.000	0.000	0.000	0.000
174	A	182	THR	0	-0.031	-0.005	19.884	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	183	LYS	1	0.860	0.897	21.872	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	184	ILE	0	-0.034	-0.025	22.818	0.032	0.032	0.000	0.000	0.000	0.000
177	A	185	GLU	-1	-0.845	-0.935	22.127	0.159	0.159	0.000	0.000	0.000	0.000
178	A	186	VAL	0	-0.038	-0.031	25.762	0.021	0.021	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.694	-0.816	25.827	0.231	0.231	0.000	0.000	0.000	0.000
180	A	188	VAL	0	-0.048	-0.025	29.384	0.000	0.000	0.000	0.000	0.000	0.000
181	A	189	GLU	-1	-0.897	-0.949	32.836	0.133	0.133	0.000	0.000	0.000	0.000
182	A	190	ASN	0	-0.046	-0.041	35.305	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	191	LEU	0	0.047	0.020	37.821	0.001	0.001	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.843	-0.897	39.427	0.062	0.062	0.000	0.000	0.000	0.000
185	A	193	ASP	-1	-0.855	-0.930	36.105	0.102	0.102	0.000	0.000	0.000	0.000
186	A	194	ALA	0	-0.019	-0.014	35.020	0.004	0.004	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.012	-0.013	36.012	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	196	ARG	1	0.909	0.942	37.987	-0.081	-0.081	0.000	0.000	0.000	0.000
189	A	197	ALA	0	-0.001	0.002	32.646	0.003	0.003	0.000	0.000	0.000	0.000
190	A	198	VAL	0	-0.012	-0.012	34.046	0.000	0.000	0.000	0.000	0.000	0.000
191	A	199	GLU	-1	-0.971	-0.979	35.488	0.052	0.052	0.000	0.000	0.000	0.000
192	A	200	ALA	0	-0.090	-0.033	34.520	0.000	0.000	0.000	0.000	0.000	0.000
193	A	201	GLY	0	-0.018	-0.005	33.621	0.005	0.005	0.000	0.000	0.000	0.000
194	A	202	ALA	0	-0.043	-0.021	29.875	0.004	0.004	0.000	0.000	0.000	0.000
195	A	203	ASP	-1	-0.803	-0.879	26.610	0.049	0.049	0.000	0.000	0.000	0.000
196	A	204	ILE	0	-0.019	-0.014	23.316	-0.019	-0.019	0.000	0.000	0.000	0.000
197	A	205	VAL	0	0.006	0.004	27.625	0.018	0.018	0.000	0.000	0.000	0.000
198	A	206	MET	0	-0.036	-0.010	23.420	0.002	0.002	0.000	0.000	0.000	0.000
199	A	207	LEU	0	-0.020	-0.015	28.655	0.006	0.006	0.000	0.000	0.000	0.000
200	A	208	ASP	-1	-0.891	-0.954	28.917	0.168	0.168	0.000	0.000	0.000	0.000
201	A	209	ASN	0	-0.131	-0.080	30.110	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	210	LEU	0	0.040	0.053	33.109	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	211	SER	0	-0.061	-0.057	35.354	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	212	PRO	0	0.038	-0.007	36.004	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	213	GLU	-1	-0.876	-0.912	37.217	0.029	0.029	0.000	0.000	0.000	0.000
206	A	214	GLU	-1	-0.801	-0.890	38.813	0.059	0.059	0.000	0.000	0.000	0.000
207	A	215	VAL	0	0.023	0.020	33.444	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	216	LYS	1	0.915	0.984	36.643	0.005	0.005	0.000	0.000	0.000	0.000
209	A	217	ASP	-1	-0.879	-0.927	38.471	0.022	0.022	0.000	0.000	0.000	0.000
210	A	218	ILE	0	0.036	-0.006	36.456	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.042	-0.021	34.636	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	220	ARG	1	0.847	0.913	36.301	0.007	0.007	0.000	0.000	0.000	0.000
213	A	221	ARG	1	0.867	0.917	39.245	-0.027	-0.027	0.000	0.000	0.000	0.000
214	A	222	ILE	0	0.004	0.012	33.843	0.000	0.000	0.000	0.000	0.000	0.000
215	A	223	LYS	1	0.790	0.867	31.017	0.013	0.013	0.000	0.000	0.000	0.000
216	A	224	ASP	-1	-0.879	-0.924	37.396	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	225	ILE	0	-0.044	-0.011	38.687	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	226	ASN	0	-0.007	-0.014	34.671	-0.008	-0.008	0.000	0.000	0.000	0.000
219	A	227	PRO	0	0.016	0.014	35.579	0.003	0.003	0.000	0.000	0.000	0.000
220	A	228	ASN	0	-0.081	-0.038	32.099	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	229	VAL	0	-0.014	0.013	30.735	0.001	0.001	0.000	0.000	0.000	0.000
222	A	230	ILE	0	-0.028	-0.001	25.475	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	231	VAL	0	0.005	-0.007	29.046	0.018	0.018	0.000	0.000	0.000	0.000
224	A	232	GLU	-1	-0.808	-0.877	23.281	0.105	0.105	0.000	0.000	0.000	0.000
225	A	233	VAL	0	-0.028	-0.005	27.613	0.010	0.010	0.000	0.000	0.000	0.000
226	A	234	SER	0	0.004	-0.013	24.800	0.010	0.010	0.000	0.000	0.000	0.000
227	A	235	GLY	0	0.059	0.025	27.033	0.002	0.002	0.000	0.000	0.000	0.000
228	A	236	GLY	0	-0.065	-0.024	26.937	0.009	0.009	0.000	0.000	0.000	0.000
229	A	237	ILE	0	0.004	0.014	27.916	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	238	THR	0	0.013	-0.018	27.434	0.004	0.004	0.000	0.000	0.000	0.000
231	A	239	GLU	-1	-0.781	-0.887	26.120	-0.054	-0.054	0.000	0.000	0.000	0.000
232	A	240	GLU	-1	-0.874	-0.925	28.284	0.005	0.005	0.000	0.000	0.000	0.000
233	A	241	ASN	0	-0.052	-0.043	31.437	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	242	VAL	0	0.030	0.023	26.536	0.002	0.002	0.000	0.000	0.000	0.000
235	A	243	SER	0	0.027	0.015	29.979	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	244	LEU	0	-0.080	-0.036	31.825	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	245	TYR	0	-0.027	-0.037	31.003	0.000	0.000	0.000	0.000	0.000	0.000
238	A	246	ASP	-1	-0.704	-0.817	29.921	-0.069	-0.069	0.000	0.000	0.000	0.000
239	A	247	PHE	0	-0.004	-0.016	31.767	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.955	-0.982	32.587	-0.037	-0.037	0.000	0.000	0.000	0.000
241	A	249	THR	0	-0.076	-0.051	33.250	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	250	VAL	0	-0.011	-0.004	28.853	0.012	0.012	0.000	0.000	0.000	0.000
243	A	251	ASP	-1	-0.787	-0.859	26.863	-0.037	-0.037	0.000	0.000	0.000	0.000
244	A	252	VAL	0	-0.004	-0.004	22.399	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	253	ILE	0	0.024	0.025	24.523	0.021	0.021	0.000	0.000	0.000	0.000
246	A	254	SER	0	-0.016	-0.039	22.138	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	255	SER	0	0.021	-0.012	22.631	0.012	0.012	0.000	0.000	0.000	0.000
248	A	256	SER	0	-0.054	-0.045	22.250	0.012	0.012	0.000	0.000	0.000	0.000
249	A	257	ARG	1	0.884	0.935	22.616	-0.091	-0.091	0.000	0.000	0.000	0.000
250	A	258	LEU	0	0.026	0.027	18.165	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	259	THR	0	-0.041	-0.025	16.603	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	260	LEU	0	-0.022	-0.017	19.057	0.054	0.054	0.000	0.000	0.000	0.000
253	A	261	GLN	0	-0.070	-0.013	22.037	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	262	GLU	-1	-0.942	-0.959	21.642	0.159	0.159	0.000	0.000	0.000	0.000
255	A	263	VAL	0	-0.020	-0.022	18.470	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	264	PHE	0	0.017	0.008	20.812	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	265	VAL	0	-0.040	-0.007	17.820	-0.024	-0.024	0.000	0.000	0.000	0.000
258	A	266	ASP	-1	-0.889	-0.955	19.856	0.042	0.042	0.000	0.000	0.000	0.000
259	A	267	LEU	0	0.010	0.005	15.933	-0.043	-0.043	0.000	0.000	0.000	0.000
260	A	268	SER	0	-0.017	-0.017	19.768	0.039	0.039	0.000	0.000	0.000	0.000
261	A	269	LEU	0	0.009	0.015	17.814	-0.041	-0.041	0.000	0.000	0.000	0.000
262	A	270	GLU	-1	-0.877	-0.921	20.662	-0.047	-0.047	0.000	0.000	0.000	0.000
263	A	271	ILE	0	-0.002	-0.011	23.738	-0.025	-0.025	0.000	0.000	0.000	0.000
264	A	272	GLN	0	-0.082	-0.037	24.631	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	273	ARG	1	0.916	0.948	27.122	0.047	0.047	0.000	0.000	0.000	0.000

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