FMO DATABASE

FMODB ID: Z699N

Calculation Name: 2ODL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2ODL

Chain ID: A

ChEMBL ID:

UniProt ID: Q48031

Base Structure: X-ray

Registration Date: 2023-06-26

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	372
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5566213.69002
FMO2-HF: Nuclear repulsion	5430496.825186
FMO2-HF: Total energy	-135716.864834
FMO2-MP2: Total energy	-136118.927847

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:70:GLY)

Summations of interaction energy for fragment #1(A:70:GLY)

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.
-15.87	-14.964	14.107	-7.822	-7.187	-0.081

Interaction energy analysis for fragmet #1(A:70:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : 0.008

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	72	GLN	0	-0.028	-0.033	3.863	1.731	2.716	-0.009	-0.425	-0.551	0.001
4	A	73	GLY	0	-0.025	-0.030	6.729	-0.440	-0.440	0.000	0.000	0.000	0.000
5	A	74	MET	0	-0.005	0.016	10.043	-0.102	-0.102	0.000	0.000	0.000	0.000
6	A	75	ASP	-1	-0.843	-0.917	11.445	0.088	0.088	0.000	0.000	0.000	0.000
7	A	76	VAL	0	-0.026	-0.008	15.077	-0.052	-0.052	0.000	0.000	0.000	0.000
8	A	77	VAL	0	0.023	0.022	17.231	0.016	0.016	0.000	0.000	0.000	0.000
9	A	78	HIS	0	-0.019	-0.018	19.897	0.014	0.014	0.000	0.000	0.000	0.000
10	A	79	GLY	0	0.019	0.030	20.390	-0.020	-0.020	0.000	0.000	0.000	0.000
11	A	80	THR	0	0.003	-0.007	20.001	0.020	0.020	0.000	0.000	0.000	0.000
12	A	81	ALA	0	0.006	-0.008	14.928	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	82	THR	0	-0.034	-0.006	15.045	0.041	0.041	0.000	0.000	0.000	0.000
14	A	83	MET	0	0.009	-0.007	7.468	0.015	0.015	0.000	0.000	0.000	0.000
15	A	84	GLN	0	-0.008	0.020	11.635	0.059	0.059	0.000	0.000	0.000	0.000
16	A	85	VAL	0	-0.003	-0.015	7.281	-0.094	-0.094	0.000	0.000	0.000	0.000
17	A	86	ASP	-1	-0.877	-0.933	9.732	0.002	0.002	0.000	0.000	0.000	0.000
18	A	87	GLY	0	0.009	0.004	10.920	-0.105	-0.105	0.000	0.000	0.000	0.000
19	A	88	ASN	0	-0.042	-0.028	7.746	0.225	0.225	0.000	0.000	0.000	0.000
20	A	89	LYS	1	0.807	0.902	7.630	0.198	0.198	0.000	0.000	0.000	0.000
21	A	90	THR	0	0.028	0.010	4.942	0.465	0.465	0.000	0.000	0.000	0.000
22	A	91	ILE	0	-0.029	-0.012	7.957	-0.140	-0.140	0.000	0.000	0.000	0.000
23	A	92	ILE	0	0.002	0.003	8.298	0.132	0.132	0.000	0.000	0.000	0.000
24	A	93	ARG	1	0.861	0.927	11.982	0.113	0.113	0.000	0.000	0.000	0.000
25	A	94	ASN	0	-0.046	-0.051	15.814	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	95	SER	0	0.057	0.032	17.747	0.000	0.000	0.000	0.000	0.000	0.000
27	A	96	VAL	0	-0.017	-0.017	20.553	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	97	ASP	-1	-0.851	-0.917	21.498	-0.141	-0.141	0.000	0.000	0.000	0.000
29	A	98	ALA	0	-0.029	0.006	18.329	0.010	0.010	0.000	0.000	0.000	0.000
30	A	99	ILE	0	-0.030	-0.024	17.852	-0.031	-0.031	0.000	0.000	0.000	0.000
31	A	100	ILE	0	-0.045	-0.023	12.689	0.039	0.039	0.000	0.000	0.000	0.000
32	A	101	ASN	0	-0.007	-0.009	13.918	-0.096	-0.096	0.000	0.000	0.000	0.000
33	A	102	TRP	0	0.030	-0.010	7.741	-0.056	-0.056	0.000	0.000	0.000	0.000
34	A	103	LYS	1	0.958	0.980	9.726	-0.424	-0.424	0.000	0.000	0.000	0.000
35	A	104	GLN	0	-0.021	0.002	4.322	0.541	0.768	0.001	-0.054	-0.173	0.000
36	A	105	PHE	0	0.043	0.023	5.577	-0.319	-0.319	0.000	0.000	0.000	0.000
37	A	106	ASN	0	0.040	0.036	2.770	0.503	0.936	0.561	-0.429	-0.564	0.000
38	A	107	ILE	0	0.026	0.014	2.538	-2.595	-2.683	2.389	-1.388	-0.913	-0.012
39	A	108	ASP	-1	-0.787	-0.881	3.110	0.825	1.134	0.018	-0.131	-0.196	0.000
40	A	109	GLN	0	-0.017	-0.024	4.985	-0.149	-0.176	-0.001	-0.004	0.033	0.000
41	A	110	ASN	0	-0.023	-0.003	7.430	0.137	0.137	0.000	0.000	0.000	0.000
42	A	111	GLU	-1	-0.820	-0.895	2.092	-16.809	-17.742	11.148	-5.391	-4.823	-0.070
43	A	112	MET	0	-0.020	-0.005	6.471	0.379	0.379	0.000	0.000	0.000	0.000
44	A	113	VAL	0	0.015	0.009	5.294	-0.077	-0.077	0.000	0.000	0.000	0.000
45	A	114	GLN	0	-0.001	-0.003	7.980	0.152	0.152	0.000	0.000	0.000	0.000
46	A	115	PHE	0	0.023	0.017	10.054	0.015	0.015	0.000	0.000	0.000	0.000
47	A	116	LEU	0	-0.020	0.007	13.696	0.030	0.030	0.000	0.000	0.000	0.000
48	A	117	GLN	0	0.019	-0.003	16.689	0.051	0.051	0.000	0.000	0.000	0.000
49	A	118	GLU	-1	-0.835	-0.916	19.552	-0.102	-0.102	0.000	0.000	0.000	0.000
50	A	119	ASN	0	0.008	0.000	23.116	0.006	0.006	0.000	0.000	0.000	0.000
51	A	120	ASN	0	0.040	0.004	23.023	-0.018	-0.018	0.000	0.000	0.000	0.000
52	A	121	ASN	0	-0.002	-0.001	24.044	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	122	SER	0	-0.027	-0.002	20.720	0.010	0.010	0.000	0.000	0.000	0.000
54	A	123	ALA	0	-0.001	0.013	19.919	-0.022	-0.022	0.000	0.000	0.000	0.000
55	A	124	VAL	0	0.004	0.004	14.874	0.013	0.013	0.000	0.000	0.000	0.000
56	A	125	PHE	0	-0.019	-0.011	16.197	-0.045	-0.045	0.000	0.000	0.000	0.000
57	A	126	ASN	0	0.006	0.011	11.298	0.022	0.022	0.000	0.000	0.000	0.000
58	A	127	ARG	1	0.870	0.913	13.457	0.136	0.136	0.000	0.000	0.000	0.000
59	A	128	VAL	0	-0.020	-0.008	9.562	0.011	0.011	0.000	0.000	0.000	0.000
60	A	129	THR	0	-0.023	-0.007	12.173	0.036	0.036	0.000	0.000	0.000	0.000
61	A	130	SER	0	-0.033	-0.032	10.475	0.037	0.037	0.000	0.000	0.000	0.000
62	A	131	ASN	0	0.010	-0.010	13.447	-0.051	-0.051	0.000	0.000	0.000	0.000
63	A	132	GLN	0	-0.003	0.013	7.357	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	133	ILE	0	0.052	0.031	10.524	-0.084	-0.084	0.000	0.000	0.000	0.000
65	A	134	SER	0	0.009	-0.002	7.700	0.068	0.068	0.000	0.000	0.000	0.000
66	A	135	GLN	0	-0.062	-0.019	6.645	0.037	0.037	0.000	0.000	0.000	0.000
67	A	136	LEU	0	-0.024	-0.018	5.683	-0.310	-0.310	0.000	0.000	0.000	0.000
68	A	137	LYS	1	0.885	0.915	6.920	0.496	0.496	0.000	0.000	0.000	0.000
69	A	138	GLY	0	0.032	0.034	7.245	0.161	0.161	0.000	0.000	0.000	0.000
70	A	139	ILE	0	-0.029	-0.023	8.597	0.151	0.151	0.000	0.000	0.000	0.000
71	A	140	LEU	0	-0.006	-0.002	8.965	-0.258	-0.258	0.000	0.000	0.000	0.000
72	A	141	ASP	-1	-0.807	-0.898	10.745	-0.461	-0.461	0.000	0.000	0.000	0.000
73	A	142	SER	0	0.000	-0.027	13.557	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	143	ASN	0	-0.043	-0.021	16.328	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	144	GLY	0	0.010	0.006	18.969	0.033	0.033	0.000	0.000	0.000	0.000
76	A	145	GLN	0	-0.040	-0.019	19.122	-0.033	-0.033	0.000	0.000	0.000	0.000
77	A	146	VAL	0	-0.001	-0.007	12.742	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	147	PHE	0	0.020	0.006	15.572	0.018	0.018	0.000	0.000	0.000	0.000
79	A	148	LEU	0	-0.032	-0.010	10.132	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	149	ILE	0	-0.005	0.011	13.880	0.038	0.038	0.000	0.000	0.000	0.000
81	A	150	ASN	0	0.009	-0.036	10.299	0.057	0.057	0.000	0.000	0.000	0.000
82	A	151	PRO	0	0.035	0.023	14.096	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	152	ASN	0	-0.025	0.000	13.008	0.067	0.067	0.000	0.000	0.000	0.000
84	A	153	GLY	0	0.012	0.013	14.860	0.024	0.024	0.000	0.000	0.000	0.000
85	A	154	ILE	0	-0.067	-0.039	11.253	-0.062	-0.062	0.000	0.000	0.000	0.000
86	A	155	THR	0	-0.004	-0.001	11.088	0.070	0.070	0.000	0.000	0.000	0.000
87	A	156	ILE	0	0.008	0.017	10.563	-0.093	-0.093	0.000	0.000	0.000	0.000
88	A	157	GLY	0	0.049	0.013	11.232	0.083	0.083	0.000	0.000	0.000	0.000
89	A	158	LYS	1	0.833	0.876	12.766	0.250	0.250	0.000	0.000	0.000	0.000
90	A	159	ASP	-1	-0.849	-0.897	13.153	-0.298	-0.298	0.000	0.000	0.000	0.000
91	A	160	ALA	0	-0.002	0.025	11.274	-0.030	-0.030	0.000	0.000	0.000	0.000
92	A	161	ILE	0	-0.037	-0.022	12.234	0.097	0.097	0.000	0.000	0.000	0.000
93	A	162	ILE	0	0.005	0.009	10.933	-0.096	-0.096	0.000	0.000	0.000	0.000
94	A	163	ASN	0	-0.003	-0.011	14.042	0.101	0.101	0.000	0.000	0.000	0.000
95	A	164	THR	0	-0.023	-0.001	15.805	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	165	ASN	0	-0.043	-0.048	18.358	0.024	0.024	0.000	0.000	0.000	0.000
97	A	166	GLY	0	0.048	0.010	19.823	0.028	0.028	0.000	0.000	0.000	0.000
98	A	167	PHE	0	-0.005	0.007	12.674	-0.032	-0.032	0.000	0.000	0.000	0.000
99	A	168	THR	0	0.003	0.016	17.453	0.039	0.039	0.000	0.000	0.000	0.000
100	A	169	ALA	0	0.005	0.007	14.907	-0.034	-0.034	0.000	0.000	0.000	0.000
101	A	170	SER	0	0.017	-0.023	16.140	0.041	0.041	0.000	0.000	0.000	0.000
102	A	171	THR	0	-0.007	-0.003	16.515	-0.021	-0.021	0.000	0.000	0.000	0.000
103	A	172	LEU	0	-0.046	0.000	18.218	0.025	0.025	0.000	0.000	0.000	0.000
104	A	173	ASP	-1	-0.811	-0.909	19.350	-0.149	-0.149	0.000	0.000	0.000	0.000
105	A	174	ILE	0	-0.003	-0.007	20.443	0.009	0.009	0.000	0.000	0.000	0.000
106	A	175	SER	0	0.028	0.028	21.462	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	176	ASN	0	0.032	-0.010	20.890	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	177	GLU	-1	-0.790	-0.888	23.233	-0.062	-0.062	0.000	0.000	0.000	0.000
109	A	178	ASN	0	-0.009	-0.003	25.652	0.009	0.009	0.000	0.000	0.000	0.000
110	A	179	ILE	0	0.009	0.011	20.202	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	180	LYS	1	0.837	0.916	24.167	0.059	0.059	0.000	0.000	0.000	0.000
112	A	181	ALA	0	-0.038	-0.012	26.729	0.004	0.004	0.000	0.000	0.000	0.000
113	A	182	ARG	1	0.815	0.879	25.104	0.142	0.142	0.000	0.000	0.000	0.000
114	A	183	ASN	0	0.028	0.045	27.916	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	184	PHE	0	0.015	0.010	23.139	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	185	THR	0	-0.035	-0.032	26.582	0.001	0.001	0.000	0.000	0.000	0.000
117	A	186	PHE	0	-0.016	-0.023	20.670	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	187	GLU	-1	-0.836	-0.917	24.546	-0.055	-0.055	0.000	0.000	0.000	0.000
119	A	188	GLN	0	-0.004	0.005	22.626	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	189	THR	0	-0.041	-0.037	20.956	0.012	0.012	0.000	0.000	0.000	0.000
121	A	190	LYS	1	0.863	0.915	24.233	0.059	0.059	0.000	0.000	0.000	0.000
122	A	191	ASP	-1	-0.864	-0.907	23.504	-0.030	-0.030	0.000	0.000	0.000	0.000
123	A	192	LYS	1	0.815	0.899	16.515	0.069	0.069	0.000	0.000	0.000	0.000
124	A	193	ALA	0	0.014	0.012	21.971	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	194	LEU	0	0.007	0.010	22.001	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	195	ALA	0	0.020	0.018	17.734	0.004	0.004	0.000	0.000	0.000	0.000
127	A	196	GLU	-1	-0.921	-0.980	18.194	-0.147	-0.147	0.000	0.000	0.000	0.000
128	A	197	ILE	0	-0.039	-0.007	15.573	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	198	VAL	0	-0.003	0.000	15.799	0.024	0.024	0.000	0.000	0.000	0.000
130	A	199	ASN	0	-0.037	-0.030	15.228	-0.089	-0.089	0.000	0.000	0.000	0.000
131	A	200	HIS	0	0.014	0.002	15.834	0.037	0.037	0.000	0.000	0.000	0.000
132	A	201	GLY	0	0.031	0.036	15.393	0.017	0.017	0.000	0.000	0.000	0.000
133	A	202	LEU	0	-0.043	-0.013	16.140	0.042	0.042	0.000	0.000	0.000	0.000
134	A	203	ILE	0	0.012	0.008	15.556	-0.055	-0.055	0.000	0.000	0.000	0.000
135	A	204	THR	0	-0.083	-0.064	17.624	0.050	0.050	0.000	0.000	0.000	0.000
136	A	205	VAL	0	0.020	0.025	19.261	-0.025	-0.025	0.000	0.000	0.000	0.000
137	A	206	GLY	0	0.009	0.004	22.063	0.020	0.020	0.000	0.000	0.000	0.000
138	A	207	LYS	1	0.868	0.931	24.685	0.192	0.192	0.000	0.000	0.000	0.000
139	A	208	ASP	-1	-0.791	-0.896	26.584	-0.167	-0.167	0.000	0.000	0.000	0.000
140	A	209	GLY	0	0.076	0.041	24.028	0.007	0.007	0.000	0.000	0.000	0.000
141	A	210	SER	0	-0.060	-0.043	23.439	0.016	0.016	0.000	0.000	0.000	0.000
142	A	211	VAL	0	0.004	0.012	19.204	-0.022	-0.022	0.000	0.000	0.000	0.000
143	A	212	ASN	0	-0.038	-0.022	20.351	0.034	0.034	0.000	0.000	0.000	0.000
144	A	213	LEU	0	0.023	0.013	17.253	-0.029	-0.029	0.000	0.000	0.000	0.000
145	A	214	ILE	0	0.033	0.014	19.597	0.026	0.026	0.000	0.000	0.000	0.000
146	A	215	GLY	0	0.050	0.011	19.735	-0.022	-0.022	0.000	0.000	0.000	0.000
147	A	216	GLY	0	0.042	0.030	21.406	0.016	0.016	0.000	0.000	0.000	0.000
148	A	217	LYS	1	0.834	0.914	21.899	0.108	0.108	0.000	0.000	0.000	0.000
149	A	218	VAL	0	-0.017	-0.002	20.976	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	219	LYS	1	0.862	0.936	20.526	0.166	0.166	0.000	0.000	0.000	0.000
151	A	220	ASN	0	-0.020	-0.017	19.996	-0.048	-0.048	0.000	0.000	0.000	0.000
152	A	221	GLU	-1	-0.806	-0.919	20.350	-0.144	-0.144	0.000	0.000	0.000	0.000
153	A	222	GLY	0	0.038	0.044	19.667	0.005	0.005	0.000	0.000	0.000	0.000
154	A	223	VAL	0	-0.047	-0.027	19.999	0.023	0.023	0.000	0.000	0.000	0.000
155	A	224	ILE	0	0.030	0.018	19.969	-0.031	-0.031	0.000	0.000	0.000	0.000
156	A	225	SER	0	-0.007	0.003	21.814	0.032	0.032	0.000	0.000	0.000	0.000
157	A	226	VAL	0	0.045	0.040	23.074	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	227	ASN	0	-0.061	-0.030	25.224	0.018	0.018	0.000	0.000	0.000	0.000
159	A	228	GLY	0	0.058	0.047	28.248	0.007	0.007	0.000	0.000	0.000	0.000
160	A	229	GLY	0	-0.022	0.015	27.972	0.010	0.010	0.000	0.000	0.000	0.000
161	A	230	SER	0	-0.009	-0.034	27.188	0.013	0.013	0.000	0.000	0.000	0.000
162	A	231	ILE	0	-0.013	-0.005	23.524	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	232	SER	0	0.007	0.002	24.238	0.022	0.022	0.000	0.000	0.000	0.000
164	A	233	LEU	0	-0.022	-0.006	22.589	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	234	LEU	0	0.000	-0.010	23.911	0.016	0.016	0.000	0.000	0.000	0.000
166	A	235	ALA	0	0.022	0.019	24.442	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	236	GLY	0	-0.019	-0.032	25.700	0.009	0.009	0.000	0.000	0.000	0.000
168	A	237	GLN	0	-0.037	-0.027	26.307	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	238	LYS	1	0.859	0.923	27.808	0.072	0.072	0.000	0.000	0.000	0.000
170	A	239	ILE	0	-0.007	0.003	26.163	0.003	0.003	0.000	0.000	0.000	0.000
171	A	240	THR	0	-0.019	-0.018	27.798	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	241	ILE	0	-0.032	-0.004	24.731	0.002	0.002	0.000	0.000	0.000	0.000
173	A	242	SER	0	0.024	0.007	29.196	0.001	0.001	0.000	0.000	0.000	0.000
174	A	243	ASP	-1	-0.799	-0.882	27.304	-0.134	-0.134	0.000	0.000	0.000	0.000
175	A	244	ILE	0	-0.039	-0.025	21.888	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	245	ILE	0	-0.023	0.000	24.223	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	246	ASN	0	-0.028	-0.008	26.485	0.011	0.011	0.000	0.000	0.000	0.000
178	A	247	PRO	0	-0.020	0.018	26.225	0.010	0.010	0.000	0.000	0.000	0.000
179	A	248	THR	0	0.041	0.014	29.267	0.004	0.004	0.000	0.000	0.000	0.000
180	A	249	ILE	0	-0.013	-0.018	29.588	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	250	THR	0	0.004	-0.005	31.740	0.005	0.005	0.000	0.000	0.000	0.000
182	A	251	TYR	0	0.020	0.005	32.055	0.007	0.007	0.000	0.000	0.000	0.000
183	A	252	SER	0	-0.003	0.004	31.138	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	253	ILE	0	-0.011	0.013	31.409	0.006	0.006	0.000	0.000	0.000	0.000
185	A	254	ALA	0	0.014	0.011	30.641	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	255	ALA	0	0.019	0.023	30.846	0.006	0.006	0.000	0.000	0.000	0.000
187	A	256	PRO	0	0.039	-0.001	31.472	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	257	GLU	-1	-0.875	-0.936	28.592	-0.059	-0.059	0.000	0.000	0.000	0.000
189	A	258	ASN	0	-0.049	-0.007	26.207	0.000	0.000	0.000	0.000	0.000	0.000
190	A	259	GLU	-1	-0.775	-0.884	26.730	-0.082	-0.082	0.000	0.000	0.000	0.000
191	A	260	ALA	0	0.004	0.003	25.643	-0.011	-0.011	0.000	0.000	0.000	0.000
192	A	261	VAL	0	-0.014	-0.012	25.218	0.010	0.010	0.000	0.000	0.000	0.000
193	A	262	ASN	0	-0.002	-0.009	24.791	-0.029	-0.029	0.000	0.000	0.000	0.000
194	A	263	LEU	0	0.013	-0.008	25.002	0.014	0.014	0.000	0.000	0.000	0.000
195	A	264	GLY	0	0.028	0.038	24.237	0.004	0.004	0.000	0.000	0.000	0.000
196	A	265	ASP	-1	-0.798	-0.889	24.540	-0.129	-0.129	0.000	0.000	0.000	0.000
197	A	266	ILE	0	-0.017	-0.004	24.302	-0.019	-0.019	0.000	0.000	0.000	0.000
198	A	267	PHE	0	0.016	0.002	25.945	0.014	0.014	0.000	0.000	0.000	0.000
199	A	268	ALA	0	0.045	0.006	27.142	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	269	LYS	1	0.783	0.879	26.346	0.177	0.177	0.000	0.000	0.000	0.000
201	A	270	GLY	0	0.040	0.023	31.770	0.001	0.001	0.000	0.000	0.000	0.000
202	A	271	GLY	0	-0.002	0.004	31.194	0.005	0.005	0.000	0.000	0.000	0.000
203	A	272	ASN	0	-0.024	-0.022	30.757	0.013	0.013	0.000	0.000	0.000	0.000
204	A	273	ILE	0	-0.007	-0.010	28.109	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	274	ASN	0	-0.009	0.009	28.576	0.017	0.017	0.000	0.000	0.000	0.000
206	A	275	VAL	0	-0.007	-0.016	27.971	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	276	ARG	1	0.741	0.827	28.549	0.093	0.093	0.000	0.000	0.000	0.000
208	A	277	ALA	0	0.004	0.009	28.345	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	278	ALA	0	0.010	0.025	30.145	0.005	0.005	0.000	0.000	0.000	0.000
210	A	279	THR	0	-0.015	-0.009	31.486	0.006	0.006	0.000	0.000	0.000	0.000
211	A	280	ILE	0	-0.040	-0.016	30.553	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	281	ARG	1	0.834	0.901	29.857	0.084	0.084	0.000	0.000	0.000	0.000
213	A	282	ASN	0	-0.039	-0.025	29.563	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	283	GLN	0	-0.002	-0.009	30.232	0.009	0.009	0.000	0.000	0.000	0.000
215	A	284	GLY	0	0.022	0.038	28.759	0.003	0.003	0.000	0.000	0.000	0.000
216	A	285	LYS	1	0.792	0.873	28.950	0.136	0.136	0.000	0.000	0.000	0.000
217	A	286	LEU	0	-0.013	-0.006	28.439	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	287	SER	0	-0.023	-0.038	30.097	0.007	0.007	0.000	0.000	0.000	0.000
219	A	288	ALA	0	0.014	-0.006	30.708	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	289	ASP	-1	-0.798	-0.826	33.152	-0.097	-0.097	0.000	0.000	0.000	0.000
221	A	290	SER	0	-0.018	-0.033	34.739	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	291	VAL	0	0.010	-0.001	36.497	0.004	0.004	0.000	0.000	0.000	0.000
223	A	292	SER	0	-0.005	-0.003	38.842	0.004	0.004	0.000	0.000	0.000	0.000
224	A	293	LYS	1	0.865	0.906	40.446	0.067	0.067	0.000	0.000	0.000	0.000
225	A	294	ASP	-1	-0.849	-0.897	41.109	-0.070	-0.070	0.000	0.000	0.000	0.000
226	A	295	LYS	1	0.889	0.946	33.339	0.112	0.112	0.000	0.000	0.000	0.000
227	A	296	SER	0	-0.007	0.000	38.749	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	297	GLY	0	0.037	0.037	35.584	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	298	ASN	0	-0.072	-0.037	34.875	0.010	0.010	0.000	0.000	0.000	0.000
230	A	299	ILE	0	0.002	0.005	32.662	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	300	VAL	0	0.015	0.012	33.304	0.007	0.007	0.000	0.000	0.000	0.000
232	A	301	LEU	0	0.001	-0.001	31.792	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	302	SER	0	-0.006	-0.005	33.203	0.006	0.006	0.000	0.000	0.000	0.000
234	A	303	ALA	0	0.023	0.004	33.375	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	304	LYS	1	0.894	0.945	34.899	0.067	0.067	0.000	0.000	0.000	0.000
236	A	305	GLU	-1	-0.751	-0.846	34.575	-0.066	-0.066	0.000	0.000	0.000	0.000
237	A	306	GLY	0	0.012	0.001	36.173	0.003	0.003	0.000	0.000	0.000	0.000
238	A	307	GLU	-1	-0.809	-0.874	36.109	-0.053	-0.053	0.000	0.000	0.000	0.000
239	A	308	ALA	0	0.030	0.005	35.208	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	309	GLU	-1	-0.863	-0.905	34.492	-0.067	-0.067	0.000	0.000	0.000	0.000
241	A	310	ILE	0	-0.008	-0.022	34.408	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	311	GLY	0	0.087	0.047	34.992	0.006	0.006	0.000	0.000	0.000	0.000
243	A	312	GLY	0	0.007	0.011	33.590	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	313	VAL	0	-0.044	-0.025	33.624	0.005	0.005	0.000	0.000	0.000	0.000
245	A	314	ILE	0	0.004	0.004	33.427	-0.008	-0.008	0.000	0.000	0.000	0.000
246	A	315	SER	0	-0.041	-0.050	34.674	0.008	0.008	0.000	0.000	0.000	0.000
247	A	316	ALA	0	0.030	0.003	35.088	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	317	GLN	0	0.016	0.020	37.356	0.006	0.006	0.000	0.000	0.000	0.000
249	A	318	ASN	0	-0.015	-0.042	39.137	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	319	GLN	0	-0.013	-0.009	41.606	0.007	0.007	0.000	0.000	0.000	0.000
251	A	320	GLN	0	-0.026	0.003	42.827	0.005	0.005	0.000	0.000	0.000	0.000
252	A	321	ALA	0	-0.007	-0.006	44.282	0.003	0.003	0.000	0.000	0.000	0.000
253	A	322	LYS	1	0.874	0.952	45.715	0.060	0.060	0.000	0.000	0.000	0.000
254	A	323	GLY	0	0.008	0.024	42.546	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	324	GLY	0	0.015	-0.006	39.477	0.002	0.002	0.000	0.000	0.000	0.000
256	A	325	LYS	1	0.835	0.898	39.170	0.069	0.069	0.000	0.000	0.000	0.000
257	A	326	LEU	0	0.017	0.013	36.308	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	327	MET	0	-0.010	0.021	37.860	0.006	0.006	0.000	0.000	0.000	0.000
259	A	328	ILE	0	0.014	0.005	36.842	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	329	THR	0	0.011	0.008	37.642	0.005	0.005	0.000	0.000	0.000	0.000
261	A	330	GLY	0	0.067	0.018	37.438	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	331	ASP	-1	-0.806	-0.867	38.939	-0.043	-0.043	0.000	0.000	0.000	0.000
263	A	332	LYS	1	0.857	0.918	40.124	0.050	0.050	0.000	0.000	0.000	0.000
264	A	333	VAL	0	0.017	0.006	39.619	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	334	THR	0	-0.050	-0.045	39.658	0.005	0.005	0.000	0.000	0.000	0.000
266	A	335	LEU	0	-0.026	0.010	39.282	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	336	LYS	1	0.885	0.918	38.150	0.064	0.064	0.000	0.000	0.000	0.000
268	A	337	THR	0	-0.041	-0.037	41.062	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	338	GLY	0	-0.038	-0.017	41.115	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	339	ALA	0	-0.046	-0.003	38.433	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	340	VAL	0	-0.034	-0.022	38.442	0.004	0.004	0.000	0.000	0.000	0.000
272	A	341	ILE	0	0.013	0.014	38.204	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	342	ASP	-1	-0.804	-0.869	39.297	-0.066	-0.066	0.000	0.000	0.000	0.000
274	A	343	LEU	0	-0.009	0.002	39.354	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	344	SER	0	-0.001	-0.019	41.980	0.002	0.002	0.000	0.000	0.000	0.000
276	A	345	GLY	0	0.060	0.006	43.329	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	346	LYS	1	0.748	0.874	45.690	0.056	0.056	0.000	0.000	0.000	0.000
278	A	347	GLU	-1	-0.844	-0.911	48.196	-0.049	-0.049	0.000	0.000	0.000	0.000
279	A	348	GLY	0	0.056	0.043	46.811	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	349	GLY	0	-0.003	-0.001	43.825	0.001	0.001	0.000	0.000	0.000	0.000
281	A	350	GLU	-1	-0.904	-0.940	43.570	-0.054	-0.054	0.000	0.000	0.000	0.000
282	A	351	THR	0	-0.049	-0.041	41.516	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	352	TYR	0	-0.020	-0.015	42.525	0.002	0.002	0.000	0.000	0.000	0.000
284	A	353	LEU	0	-0.022	-0.017	41.002	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	354	GLY	0	0.056	0.015	42.245	0.003	0.003	0.000	0.000	0.000	0.000
286	A	355	GLY	0	0.041	0.022	43.707	0.002	0.002	0.000	0.000	0.000	0.000
287	A	356	ASP	-1	-0.787	-0.887	45.836	-0.048	-0.048	0.000	0.000	0.000	0.000
288	A	357	GLU	-1	-0.753	-0.840	48.421	-0.046	-0.046	0.000	0.000	0.000	0.000
289	A	358	ARG	1	0.816	0.887	52.096	0.038	0.038	0.000	0.000	0.000	0.000
290	A	359	GLY	0	0.022	0.027	50.614	0.001	0.001	0.000	0.000	0.000	0.000
291	A	360	GLU	-1	-0.860	-0.899	51.678	-0.037	-0.037	0.000	0.000	0.000	0.000
292	A	361	GLY	0	0.030	0.016	48.067	0.001	0.001	0.000	0.000	0.000	0.000
293	A	362	LYS	1	0.741	0.831	48.131	0.043	0.043	0.000	0.000	0.000	0.000
294	A	363	ASN	0	-0.078	-0.059	45.136	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	364	GLY	0	0.003	0.015	44.182	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	365	ILE	0	-0.072	-0.017	42.470	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	366	GLN	0	-0.032	-0.035	39.607	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	367	LEU	0	0.010	0.016	43.180	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	368	ALA	0	-0.050	-0.011	42.918	0.000	0.000	0.000	0.000	0.000	0.000
300	A	369	LYS	1	0.877	0.920	44.514	0.045	0.045	0.000	0.000	0.000	0.000
301	A	370	LYS	1	0.793	0.900	42.344	0.052	0.052	0.000	0.000	0.000	0.000
302	A	371	THR	0	-0.012	-0.029	44.259	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	372	SER	0	-0.025	-0.011	44.375	0.004	0.004	0.000	0.000	0.000	0.000
304	A	373	LEU	0	-0.024	0.002	44.056	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	374	GLU	-1	-0.797	-0.914	42.624	-0.052	-0.052	0.000	0.000	0.000	0.000
306	A	375	LYS	1	0.924	0.975	45.981	0.037	0.037	0.000	0.000	0.000	0.000
307	A	376	GLY	0	0.006	0.007	46.390	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	377	SER	0	-0.035	-0.006	43.377	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	378	THR	0	-0.040	-0.032	43.180	0.003	0.003	0.000	0.000	0.000	0.000
310	A	379	ILE	0	-0.006	-0.002	42.900	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	380	ASN	0	-0.007	0.001	43.859	0.006	0.006	0.000	0.000	0.000	0.000
312	A	381	VAL	0	0.010	-0.003	44.292	-0.004	-0.004	0.000	0.000	0.000	0.000
313	A	382	SER	0	-0.017	-0.024	46.762	0.002	0.002	0.000	0.000	0.000	0.000
314	A	383	GLY	0	0.000	-0.021	47.774	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	384	LYS	1	0.821	0.910	46.342	0.064	0.064	0.000	0.000	0.000	0.000
316	A	385	GLU	-1	-0.811	-0.890	51.511	-0.049	-0.049	0.000	0.000	0.000	0.000
317	A	386	LYS	1	0.855	0.923	52.504	0.049	0.049	0.000	0.000	0.000	0.000
318	A	387	GLY	0	0.060	0.046	51.311	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	388	GLY	0	-0.047	-0.025	48.486	0.000	0.000	0.000	0.000	0.000	0.000
320	A	389	ARG	1	0.746	0.842	47.997	0.051	0.051	0.000	0.000	0.000	0.000
321	A	390	ALA	0	0.005	-0.006	46.974	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	391	ILE	0	-0.037	0.002	46.961	0.003	0.003	0.000	0.000	0.000	0.000
323	A	392	VAL	0	-0.017	-0.017	46.246	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	393	TRP	0	0.039	0.051	46.947	0.002	0.002	0.000	0.000	0.000	0.000
325	A	394	GLY	0	0.023	0.014	46.689	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	395	ASP	-1	-0.870	-0.930	48.344	-0.038	-0.038	0.000	0.000	0.000	0.000
327	A	396	ILE	0	0.002	0.005	49.714	0.002	0.002	0.000	0.000	0.000	0.000
328	A	397	ALA	0	0.029	0.013	49.020	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	398	LEU	0	-0.041	-0.024	48.495	0.002	0.002	0.000	0.000	0.000	0.000
330	A	399	ILE	0	0.018	0.002	48.773	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	400	ASP	-1	-0.748	-0.858	49.358	-0.037	-0.037	0.000	0.000	0.000	0.000
332	A	401	GLY	0	0.043	0.025	47.759	0.000	0.000	0.000	0.000	0.000	0.000
333	A	402	ASN	0	-0.044	-0.028	48.007	0.000	0.000	0.000	0.000	0.000	0.000
334	A	403	ILE	0	0.015	-0.001	47.605	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	404	ASN	0	0.080	0.054	48.771	0.004	0.004	0.000	0.000	0.000	0.000
336	A	405	ALA	0	-0.003	-0.003	49.068	-0.003	-0.003	0.000	0.000	0.000	0.000
337	A	406	GLN	0	0.008	-0.016	51.422	0.002	0.002	0.000	0.000	0.000	0.000
338	A	407	GLY	0	0.042	0.010	52.421	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	408	SER	0	-0.077	-0.044	54.723	0.001	0.001	0.000	0.000	0.000	0.000
340	A	409	GLY	0	-0.027	-0.008	56.400	0.000	0.000	0.000	0.000	0.000	0.000
341	A	410	ASP	-1	-0.824	-0.891	59.619	-0.034	-0.034	0.000	0.000	0.000	0.000
342	A	411	ILE	0	0.058	0.048	56.180	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	412	ALA	0	0.026	0.015	59.536	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	413	LYS	1	0.833	0.905	61.441	0.035	0.035	0.000	0.000	0.000	0.000
345	A	414	THR	0	-0.105	-0.071	57.133	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	415	GLY	0	0.051	0.024	55.560	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	416	GLY	0	0.004	0.003	52.686	0.000	0.000	0.000	0.000	0.000	0.000
348	A	417	PHE	0	-0.046	-0.024	52.578	0.001	0.001	0.000	0.000	0.000	0.000
349	A	418	VAL	0	0.024	-0.003	50.975	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	419	GLU	-1	-0.813	-0.880	51.560	-0.038	-0.038	0.000	0.000	0.000	0.000
351	A	420	THR	0	-0.040	-0.029	50.302	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	421	SER	0	0.037	0.029	51.668	0.002	0.002	0.000	0.000	0.000	0.000
353	A	422	GLY	0	0.055	0.002	51.594	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	423	HIS	0	-0.102	-0.033	52.337	0.002	0.002	0.000	0.000	0.000	0.000
355	A	424	ASP	-1	-0.950	-0.963	54.334	-0.029	-0.029	0.000	0.000	0.000	0.000
356	A	425	LEU	0	-0.021	-0.004	53.369	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	426	PHE	0	-0.032	-0.024	53.341	0.001	0.001	0.000	0.000	0.000	0.000
358	A	427	ILE	0	0.011	0.001	53.521	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	428	LYS	1	0.828	0.901	50.500	0.040	0.040	0.000	0.000	0.000	0.000
360	A	429	ASP	-1	-0.894	-0.958	55.269	-0.032	-0.032	0.000	0.000	0.000	0.000
361	A	430	ASN	0	-0.094	-0.057	52.155	0.001	0.001	0.000	0.000	0.000	0.000
362	A	431	ALA	0	-0.023	0.012	52.381	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	432	ILE	0	-0.037	-0.014	52.443	0.001	0.001	0.000	0.000	0.000	0.000
364	A	433	VAL	0	0.018	0.007	52.244	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	434	ASP	-1	-0.890	-0.927	53.133	-0.042	-0.042	0.000	0.000	0.000	0.000
366	A	435	ALA	0	0.005	-0.016	53.972	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	436	LYS	1	0.823	0.925	55.607	0.038	0.038	0.000	0.000	0.000	0.000
368	A	437	GLU	-1	-0.900	-0.963	57.036	-0.034	-0.034	0.000	0.000	0.000	0.000
369	A	438	TRP	0	-0.003	-0.017	54.379	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	439	LEU	0	-0.013	0.001	56.257	0.001	0.001	0.000	0.000	0.000	0.000
371	A	440	LEU	0	0.007	-0.003	55.745	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	441	ASP	-1	-0.952	-1.007	55.847	-0.032	-0.032	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:70:GLY)