FMO DATABASE

FMODB ID: 37JQL

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3239029.934674
FMO2-HF: Nuclear repulsion	3136138.295043
FMO2-HF: Total energy	-102891.63963
FMO2-MP2: Total energy	-103191.221101

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.
-30.274	-24.363	13.166	-6.623	-12.456	-0.011

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 : 0.002 / q_NPA : -0.011

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	0.962	0.961	2.938	-7.145	-4.587	0.389	-1.297	-1.650	0.011
4	A	4	ILE	0	0.004	0.004	2.202	-6.962	-4.244	2.936	-1.973	-3.681	0.008
5	A	5	LEU	0	0.051	0.029	3.707	-2.034	-1.251	0.049	-0.167	-0.666	0.000
6	A	6	ASP	-1	-0.919	-0.951	5.610	1.702	1.702	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.057	-0.017	7.122	-0.502	-0.502	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.012	0.018	7.308	-0.490	-0.490	0.000	0.000	0.000	0.000
9	A	9	MET	0	0.001	-0.003	9.378	-0.383	-0.383	0.000	0.000	0.000	0.000
10	A	10	SER	0	-0.143	-0.078	11.305	-0.269	-0.269	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.045	-0.001	11.794	-0.076	-0.076	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.026	0.026	13.546	-0.111	-0.111	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.953	0.954	15.576	-0.707	-0.707	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-1.038	-0.997	17.230	0.544	0.544	0.000	0.000	0.000	0.000
15	A	15	ASP	-1	-0.929	-0.970	18.537	0.285	0.285	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.909	-0.891	19.530	0.337	0.337	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.008	-0.013	21.328	-0.038	-0.038	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.843	0.896	22.147	-0.229	-0.229	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.008	-0.023	24.560	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.723	-0.821	23.726	0.195	0.195	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.028	-0.056	25.722	-0.024	-0.024	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.005	0.008	28.501	-0.016	-0.016	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.049	0.020	25.648	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	24	PHE	0	-0.042	-0.010	27.612	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.052	-0.042	28.750	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.003	0.012	28.132	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.924	0.973	26.657	-0.121	-0.121	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.069	-0.028	27.143	0.000	0.000	0.000	0.000	0.000	0.000
29	A	29	THR	0	-0.014	0.012	28.172	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	THR	0	-0.011	0.001	24.639	0.015	0.015	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.020	-0.010	23.976	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	GLY	0	0.075	0.041	22.135	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.036	-0.022	20.234	0.019	0.019	0.000	0.000	0.000	0.000
34	A	34	HIS	0	0.056	0.035	20.235	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.003	0.006	14.198	0.035	0.035	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.046	-0.034	18.458	-0.042	-0.042	0.000	0.000	0.000	0.000
37	A	37	LEU	0	0.018	0.017	18.419	0.021	0.021	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.913	0.938	20.374	0.027	0.027	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.003	-0.006	21.676	0.015	0.015	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.924	-0.968	22.389	-0.143	-0.143	0.000	0.000	0.000	0.000
41	A	41	ASN	0	0.018	0.034	23.399	-0.026	-0.026	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.046	-0.025	17.656	0.023	0.023	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.009	0.035	14.745	-0.025	-0.025	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.008	0.020	12.866	0.034	0.034	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.010	-0.013	9.468	-0.086	-0.086	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.019	-0.001	6.867	0.256	0.256	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.031	0.002	7.328	0.118	0.118	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.954	-0.973	2.414	-12.364	-10.980	2.574	-1.707	-2.252	-0.023
49	A	49	VAL	0	-0.011	-0.019	3.010	-0.821	0.027	0.143	-0.181	-0.810	0.000
50	A	50	SER	0	0.012	-0.012	3.945	1.175	1.299	0.001	-0.010	-0.116	0.000
51	A	51	ARG	1	0.951	0.984	6.685	1.792	1.792	0.000	0.000	0.000	0.000
52	A	52	MET	0	0.030	0.006	3.429	1.863	-0.753	7.075	-1.281	-3.178	-0.007
53	A	53	PHE	0	-0.003	0.000	6.479	0.246	0.246	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.001	-0.014	8.418	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.922	-0.947	9.598	-0.419	-0.419	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.873	0.949	8.260	-0.979	-0.979	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.058	-0.022	11.131	0.035	0.035	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.083	-0.036	13.923	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.106	-0.044	14.800	-0.035	-0.035	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.001	0.002	14.326	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	61	SER	0	-0.011	-0.020	12.239	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.914	0.971	14.392	0.235	0.235	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.029	0.003	10.626	0.022	0.022	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.135	-0.074	14.180	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	65	VAL	0	0.051	0.024	13.182	0.053	0.053	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.961	-0.964	11.385	-1.030	-1.030	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.801	-0.931	6.806	-1.979	-1.979	0.000	0.000	0.000	0.000
68	A	68	GLY	0	-0.010	-0.013	10.335	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.900	-0.941	13.344	-0.505	-0.505	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.060	-0.043	15.937	0.031	0.031	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.014	-0.021	16.550	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.922	-0.950	20.530	-0.195	-0.195	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.014	-0.020	24.331	0.000	0.000	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.077	-0.027	23.140	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.035	0.007	22.840	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.032	-0.004	20.035	0.007	0.007	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.054	0.024	14.524	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.007	0.001	15.539	-0.086	-0.086	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.963	-0.966	16.522	-0.167	-0.167	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.021	-0.001	14.709	-0.038	-0.038	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.920	-0.977	17.516	-0.051	-0.051	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.091	0.071	18.735	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	83	ASN	0	-0.081	-0.069	20.941	0.026	0.026	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.069	-0.002	21.780	0.004	0.004	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.086	-0.036	21.969	-0.006	-0.006	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.980	0.974	18.478	-0.148	-0.148	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.026	0.025	18.199	0.029	0.029	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.016	-0.022	19.263	0.009	0.009	0.000	0.000	0.000	0.000
89	A	89	VAL	0	0.007	0.009	18.202	0.014	0.014	0.000	0.000	0.000	0.000
90	A	90	ALA	0	-0.027	-0.008	14.960	0.056	0.056	0.000	0.000	0.000	0.000
91	A	91	GLU	-1	-0.912	-0.953	15.776	0.128	0.128	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.948	0.978	17.161	-0.250	-0.250	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.046	0.019	12.634	0.027	0.027	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.014	-0.001	11.335	0.038	0.038	0.000	0.000	0.000	0.000
95	A	95	LEU	0	0.012	0.011	13.117	-0.066	-0.066	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.035	-0.016	15.216	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.024	0.003	8.892	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.006	-0.004	10.308	-0.094	-0.094	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.032	0.032	12.628	-0.067	-0.067	0.000	0.000	0.000	0.000
100	A	100	VAL	0	-0.023	-0.024	13.441	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	101	MET	0	-0.042	0.011	7.404	-0.045	-0.045	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.139	0.076	12.323	-0.085	-0.085	0.000	0.000	0.000	0.000
103	A	103	SER	0	-0.001	0.055	14.646	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	104	VAL	0	-0.043	-0.020	14.160	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.008	-0.003	13.024	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	106	THR	0	0.011	-0.066	15.005	-0.033	-0.033	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.089	-0.044	18.535	0.012	0.012	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.051	-0.030	16.117	0.016	0.016	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.926	0.994	16.125	0.469	0.469	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.931	0.972	19.868	0.113	0.113	0.000	0.000	0.000	0.000
111	A	111	PHE	0	-0.036	-0.033	22.091	0.017	0.017	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.011	0.007	20.634	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.932	-0.957	22.797	-0.237	-0.237	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.846	0.930	25.324	0.106	0.106	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.068	-0.023	24.607	0.020	0.020	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.804	0.890	27.355	0.077	0.077	0.000	0.000	0.000	0.000
117	A	117	HIS	0	-0.127	-0.067	29.203	-0.010	-0.010	0.000	0.000	0.000	0.000
118	A	118	ALA	0	0.011	0.017	26.814	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.944	0.969	21.381	0.221	0.221	0.000	0.000	0.000	0.000
120	A	120	ILE	0	0.011	0.017	19.315	0.027	0.027	0.000	0.000	0.000	0.000
121	A	121	ALA	0	0.047	0.017	18.358	-0.033	-0.033	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.014	0.006	16.452	0.027	0.027	0.000	0.000	0.000	0.000
123	A	123	THR	0	0.030	0.019	18.371	0.026	0.026	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.951	0.961	17.470	-0.165	-0.165	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.926	0.971	18.374	-0.110	-0.110	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.008	0.024	13.781	-0.033	-0.033	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.041	0.019	17.052	0.012	0.012	0.000	0.000	0.000	0.000
128	A	128	PRO	0	0.018	0.002	15.558	0.100	0.100	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.010	0.004	13.197	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	130	LEU	0	0.079	0.029	11.256	0.278	0.278	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.017	0.010	11.944	-0.091	-0.091	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.037	-0.034	5.875	-0.163	-0.163	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.015	-0.002	7.092	-0.059	-0.059	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.022	-0.013	8.924	-0.284	-0.284	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.880	0.939	10.132	-0.404	-0.404	0.000	0.000	0.000	0.000
136	A	136	ILE	0	0.027	0.016	4.238	-0.174	-0.062	-0.001	-0.007	-0.103	0.000
137	A	137	ALA	0	0.053	0.036	8.226	-0.182	-0.182	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.035	-0.019	10.786	-0.037	-0.037	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.012	0.009	9.868	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	140	HIS	0	0.026	0.002	6.495	0.289	0.289	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.021	-0.006	11.767	0.035	0.035	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.055	-0.021	14.670	0.045	0.045	0.000	0.000	0.000	0.000
143	A	143	GLY	0	-0.028	-0.008	15.775	0.043	0.043	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-1.013	-0.998	14.289	-0.519	-0.519	0.000	0.000	0.000	0.000
145	A	153	CYM	-1	-0.954	-0.976	17.181	0.097	0.097	0.000	0.000	0.000	0.000
146	A	154	VAL	0	-0.050	-0.027	18.770	0.054	0.054	0.000	0.000	0.000	0.000
147	A	155	MET	0	-0.034	0.008	21.377	-0.019	-0.019	0.000	0.000	0.000	0.000
148	A	156	ILE	0	-0.050	-0.021	23.132	0.024	0.024	0.000	0.000	0.000	0.000
149	A	157	LYS	1	0.934	0.957	24.130	-0.222	-0.222	0.000	0.000	0.000	0.000
150	A	158	ASP	-1	-0.771	-0.901	27.970	0.123	0.123	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.054	-0.040	29.105	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	160	HIS	0	0.033	0.021	24.667	-0.015	-0.015	0.000	0.000	0.000	0.000
153	A	161	LEU	0	0.047	0.035	30.021	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	162	LYS	1	0.915	0.962	33.094	-0.139	-0.139	0.000	0.000	0.000	0.000
155	A	163	MET	0	-0.081	-0.021	32.162	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	164	TYR	0	-0.013	-0.018	27.902	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	165	GLY	0	-0.029	-0.005	34.493	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	166	SER	0	-0.009	-0.021	36.091	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	167	ALA	0	0.081	0.027	33.538	0.007	0.007	0.000	0.000	0.000	0.000
160	A	168	GLU	-1	-0.939	-0.959	33.561	0.063	0.063	0.000	0.000	0.000	0.000
161	A	169	ARG	1	0.899	0.957	34.975	-0.103	-0.103	0.000	0.000	0.000	0.000
162	A	170	ALA	0	0.011	-0.001	30.402	0.006	0.006	0.000	0.000	0.000	0.000
163	A	171	VAL	0	0.032	0.020	29.895	0.012	0.012	0.000	0.000	0.000	0.000
164	A	172	GLN	0	-0.021	-0.023	30.618	0.004	0.004	0.000	0.000	0.000	0.000
165	A	173	GLU	-1	-0.923	-0.970	30.231	0.121	0.121	0.000	0.000	0.000	0.000
166	A	174	VAL	0	0.014	0.005	24.947	0.008	0.008	0.000	0.000	0.000	0.000
167	A	175	ARG	1	0.884	0.957	26.531	-0.048	-0.048	0.000	0.000	0.000	0.000
168	A	176	LYS	1	0.877	0.942	28.180	-0.106	-0.106	0.000	0.000	0.000	0.000
169	A	177	ILE	0	-0.069	-0.025	24.376	0.004	0.004	0.000	0.000	0.000	0.000
170	A	178	ILE	0	-0.024	0.008	22.192	0.024	0.024	0.000	0.000	0.000	0.000
171	A	179	PRO	0	-0.005	-0.009	20.650	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	180	PHE	0	0.015	-0.004	23.944	0.001	0.001	0.000	0.000	0.000	0.000
173	A	181	THR	0	-0.024	-0.011	21.687	0.004	0.004	0.000	0.000	0.000	0.000
174	A	182	THR	0	-0.030	-0.008	20.365	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	183	LYS	1	0.967	0.996	21.900	0.038	0.038	0.000	0.000	0.000	0.000
176	A	184	ILE	0	-0.002	-0.005	22.815	0.025	0.025	0.000	0.000	0.000	0.000
177	A	185	GLU	-1	-0.812	-0.928	22.636	0.069	0.069	0.000	0.000	0.000	0.000
178	A	186	VAL	0	-0.042	-0.037	25.753	0.021	0.021	0.000	0.000	0.000	0.000
179	A	187	GLU	-1	-0.847	-0.932	25.687	0.151	0.151	0.000	0.000	0.000	0.000
180	A	188	VAL	0	-0.041	-0.015	29.368	0.002	0.002	0.000	0.000	0.000	0.000
181	A	189	GLU	-1	-0.890	-0.950	32.819	0.093	0.093	0.000	0.000	0.000	0.000
182	A	190	ASN	0	-0.034	-0.018	35.286	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	191	LEU	0	0.037	0.016	37.807	0.000	0.000	0.000	0.000	0.000	0.000
184	A	192	GLU	-1	-0.878	-0.932	39.415	0.038	0.038	0.000	0.000	0.000	0.000
185	A	193	ASP	-1	-0.862	-0.943	36.110	0.069	0.069	0.000	0.000	0.000	0.000
186	A	194	ALA	0	-0.021	-0.015	35.002	0.002	0.002	0.000	0.000	0.000	0.000
187	A	195	LEU	0	-0.016	-0.017	36.003	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	196	ARG	1	0.951	0.969	37.976	-0.055	-0.055	0.000	0.000	0.000	0.000
189	A	197	ALA	0	-0.007	-0.003	32.660	0.003	0.003	0.000	0.000	0.000	0.000
190	A	198	VAL	0	-0.019	-0.010	34.039	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	199	GLU	-1	-0.988	-0.989	35.482	0.028	0.028	0.000	0.000	0.000	0.000
192	A	200	ALA	0	-0.086	-0.029	34.489	0.000	0.000	0.000	0.000	0.000	0.000
193	A	201	GLY	0	-0.025	-0.009	33.618	0.005	0.005	0.000	0.000	0.000	0.000
194	A	202	ALA	0	-0.035	-0.015	29.803	0.002	0.002	0.000	0.000	0.000	0.000
195	A	203	ASP	-1	-0.863	-0.937	26.596	0.016	0.016	0.000	0.000	0.000	0.000
196	A	204	ILE	0	-0.029	-0.012	23.432	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	205	VAL	0	0.002	-0.002	27.620	0.017	0.017	0.000	0.000	0.000	0.000
198	A	206	MET	0	-0.020	-0.001	24.201	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	207	LEU	0	-0.022	-0.017	28.642	0.007	0.007	0.000	0.000	0.000	0.000
200	A	208	ASP	-1	-0.885	-0.951	28.892	0.108	0.108	0.000	0.000	0.000	0.000
201	A	209	ASN	0	-0.137	-0.083	30.543	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	210	LEU	0	0.046	0.051	33.088	0.000	0.000	0.000	0.000	0.000	0.000
203	A	211	SER	0	-0.074	-0.078	35.061	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	212	PRO	0	0.027	-0.013	35.773	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	213	GLU	-1	-0.877	-0.916	36.997	0.006	0.006	0.000	0.000	0.000	0.000
206	A	214	GLU	-1	-0.798	-0.885	38.602	0.029	0.029	0.000	0.000	0.000	0.000
207	A	215	VAL	0	0.038	0.028	33.341	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	216	LYS	1	0.911	0.980	36.464	0.025	0.025	0.000	0.000	0.000	0.000
209	A	217	ASP	-1	-0.933	-0.977	38.347	0.000	0.000	0.000	0.000	0.000	0.000
210	A	218	ILE	0	0.026	-0.004	36.296	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	219	SER	0	-0.034	0.011	34.592	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	220	ARG	1	0.921	0.969	36.215	0.030	0.030	0.000	0.000	0.000	0.000
213	A	221	ARG	1	0.935	0.961	39.202	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	222	ILE	0	0.026	0.022	33.882	0.001	0.001	0.000	0.000	0.000	0.000
215	A	223	LYS	1	0.795	0.886	31.294	0.047	0.047	0.000	0.000	0.000	0.000
216	A	224	ASP	-1	-0.952	-0.972	37.414	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	225	ILE	0	-0.058	-0.019	38.840	0.000	0.000	0.000	0.000	0.000	0.000
218	A	226	ASN	0	-0.026	-0.025	34.842	-0.007	-0.007	0.000	0.000	0.000	0.000
219	A	227	PRO	0	0.032	0.016	35.580	0.001	0.001	0.000	0.000	0.000	0.000
220	A	228	ASN	0	-0.065	-0.028	31.982	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	229	VAL	0	-0.014	0.012	30.738	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	230	ILE	0	-0.039	-0.005	25.498	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	231	VAL	0	0.000	-0.001	29.045	0.016	0.016	0.000	0.000	0.000	0.000
224	A	232	GLU	-1	-0.820	-0.897	23.341	0.030	0.030	0.000	0.000	0.000	0.000
225	A	233	VAL	0	-0.014	-0.001	27.436	0.012	0.012	0.000	0.000	0.000	0.000
226	A	234	SER	0	0.011	0.004	24.819	0.005	0.005	0.000	0.000	0.000	0.000
227	A	235	GLY	0	0.046	0.013	26.708	0.007	0.007	0.000	0.000	0.000	0.000
228	A	236	GLY	0	-0.088	-0.040	26.560	0.003	0.003	0.000	0.000	0.000	0.000
229	A	237	ILE	0	0.005	0.018	27.524	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	238	THR	0	0.017	-0.005	27.085	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	239	GLU	-1	-0.844	-0.938	26.178	-0.088	-0.088	0.000	0.000	0.000	0.000
232	A	240	GLU	-1	-0.915	-0.962	27.994	-0.030	-0.030	0.000	0.000	0.000	0.000
233	A	241	ASN	0	-0.020	-0.017	31.190	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	242	VAL	0	0.019	0.013	26.414	0.002	0.002	0.000	0.000	0.000	0.000
235	A	243	SER	0	-0.007	0.003	29.759	0.001	0.001	0.000	0.000	0.000	0.000
236	A	244	LEU	0	-0.042	-0.021	31.680	0.000	0.000	0.000	0.000	0.000	0.000
237	A	245	TYR	0	-0.018	-0.015	30.800	0.002	0.002	0.000	0.000	0.000	0.000
238	A	246	ASP	-1	-0.707	-0.810	29.767	-0.104	-0.104	0.000	0.000	0.000	0.000
239	A	247	PHE	0	-0.019	-0.029	31.683	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	248	GLU	-1	-0.953	-0.982	32.571	-0.065	-0.065	0.000	0.000	0.000	0.000
241	A	249	THR	0	-0.084	-0.080	33.298	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	250	VAL	0	-0.008	-0.003	28.782	0.010	0.010	0.000	0.000	0.000	0.000
243	A	251	ASP	-1	-0.789	-0.879	26.818	-0.075	-0.075	0.000	0.000	0.000	0.000
244	A	252	VAL	0	-0.005	-0.003	22.433	-0.024	-0.024	0.000	0.000	0.000	0.000
245	A	253	ILE	0	0.019	0.020	24.403	0.022	0.022	0.000	0.000	0.000	0.000
246	A	254	SER	0	-0.023	-0.033	22.011	-0.009	-0.009	0.000	0.000	0.000	0.000
247	A	255	SER	0	0.017	-0.007	22.335	0.017	0.017	0.000	0.000	0.000	0.000
248	A	256	SER	0	-0.056	-0.051	21.881	0.006	0.006	0.000	0.000	0.000	0.000
249	A	257	ARG	1	0.927	0.963	22.147	-0.043	-0.043	0.000	0.000	0.000	0.000
250	A	258	LEU	0	0.037	0.029	18.070	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	259	THR	0	-0.036	-0.021	16.127	-0.017	-0.017	0.000	0.000	0.000	0.000
252	A	260	LEU	0	-0.023	-0.012	18.551	0.049	0.049	0.000	0.000	0.000	0.000
253	A	261	GLN	0	-0.113	-0.040	21.538	0.000	0.000	0.000	0.000	0.000	0.000
254	A	262	GLU	-1	-0.938	-0.957	21.387	0.096	0.096	0.000	0.000	0.000	0.000
255	A	263	VAL	0	-0.029	-0.023	18.692	-0.018	-0.018	0.000	0.000	0.000	0.000
256	A	264	PHE	0	0.026	0.014	20.844	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	265	VAL	0	-0.058	-0.022	18.015	-0.018	-0.018	0.000	0.000	0.000	0.000
258	A	266	ASP	-1	-0.892	-0.949	19.831	0.015	0.015	0.000	0.000	0.000	0.000
259	A	267	LEU	0	0.003	0.001	15.862	-0.036	-0.036	0.000	0.000	0.000	0.000
260	A	268	SER	0	-0.034	-0.021	19.702	0.036	0.036	0.000	0.000	0.000	0.000
261	A	269	LEU	0	0.032	0.022	17.616	-0.036	-0.036	0.000	0.000	0.000	0.000
262	A	270	GLU	-1	-0.897	-0.942	20.549	-0.037	-0.037	0.000	0.000	0.000	0.000
263	A	271	ILE	0	-0.002	-0.015	23.605	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	272	GLN	0	-0.081	-0.022	24.591	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	273	ARG	1	0.930	0.957	26.977	0.020	0.020	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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