FMO DATABASE

FMODB ID: 2JGGR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5564469.823384
FMO2-HF: Nuclear repulsion	5428754.925028
FMO2-HF: Total energy	-135714.898356
FMO2-MP2: Total energy	-136116.954735

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.
-14.728	-15.209	17.591	-9.227	-7.883	-0.061

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 : 0.064 / q_NPA : 0.025

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	-0.026	3.729	2.019	3.040	-0.002	-0.383	-0.636	0.001
4	A	73	GLY	0	-0.028	-0.035	6.161	-0.359	-0.359	0.000	0.000	0.000	0.000
5	A	74	MET	0	-0.008	0.013	9.844	-0.083	-0.083	0.000	0.000	0.000	0.000
6	A	75	ASP	-1	-0.918	-0.956	11.108	0.129	0.129	0.000	0.000	0.000	0.000
7	A	76	VAL	0	-0.024	-0.007	14.791	-0.051	-0.051	0.000	0.000	0.000	0.000
8	A	77	VAL	0	0.005	0.007	17.020	0.010	0.010	0.000	0.000	0.000	0.000
9	A	78	HIS	0	-0.031	-0.023	19.763	0.008	0.008	0.000	0.000	0.000	0.000
10	A	79	GLY	0	0.021	0.032	20.357	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	80	THR	0	-0.018	-0.025	19.842	0.019	0.019	0.000	0.000	0.000	0.000
12	A	81	ALA	0	0.049	0.003	14.803	-0.026	-0.026	0.000	0.000	0.000	0.000
13	A	82	THR	0	-0.041	0.001	15.415	0.038	0.038	0.000	0.000	0.000	0.000
14	A	83	MET	0	0.024	0.002	7.576	0.047	0.047	0.000	0.000	0.000	0.000
15	A	84	GLN	0	0.004	0.007	11.890	0.016	0.016	0.000	0.000	0.000	0.000
16	A	85	VAL	0	-0.002	-0.005	8.224	-0.062	-0.062	0.000	0.000	0.000	0.000
17	A	86	ASP	-1	-0.965	-0.980	10.460	0.113	0.113	0.000	0.000	0.000	0.000
18	A	87	GLY	0	0.036	0.018	11.154	-0.102	-0.102	0.000	0.000	0.000	0.000
19	A	88	ASN	0	-0.035	-0.016	7.673	0.293	0.293	0.000	0.000	0.000	0.000
20	A	89	LYS	1	0.960	0.990	7.441	-0.115	-0.115	0.000	0.000	0.000	0.000
21	A	90	THR	0	0.033	0.025	5.507	0.481	0.481	0.000	0.000	0.000	0.000
22	A	91	ILE	0	-0.055	-0.031	8.290	-0.218	-0.218	0.000	0.000	0.000	0.000
23	A	92	ILE	0	0.005	-0.005	8.409	0.111	0.111	0.000	0.000	0.000	0.000
24	A	93	ARG	1	0.916	0.971	12.408	-0.086	-0.086	0.000	0.000	0.000	0.000
25	A	94	ASN	0	-0.004	-0.015	15.758	0.008	0.008	0.000	0.000	0.000	0.000
26	A	95	SER	0	0.066	0.042	17.556	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	96	VAL	0	-0.025	-0.019	20.379	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	97	ASP	-1	-0.894	-0.947	21.446	-0.092	-0.092	0.000	0.000	0.000	0.000
29	A	98	ALA	0	-0.059	-0.018	18.020	0.005	0.005	0.000	0.000	0.000	0.000
30	A	99	ILE	0	-0.012	-0.013	17.909	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	100	ILE	0	-0.046	-0.022	12.409	0.043	0.043	0.000	0.000	0.000	0.000
32	A	101	ASN	0	0.049	0.029	13.872	-0.088	-0.088	0.000	0.000	0.000	0.000
33	A	102	TRP	0	0.034	-0.001	7.833	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	103	LYS	1	0.959	0.976	9.220	-0.260	-0.260	0.000	0.000	0.000	0.000
35	A	104	GLN	0	-0.022	0.010	3.051	-0.392	0.328	0.203	-0.333	-0.590	-0.003
36	A	105	PHE	0	0.054	0.038	5.429	-0.350	-0.350	0.000	0.000	0.000	0.000
37	A	106	ASN	0	0.043	0.036	2.073	0.797	0.140	3.613	-1.952	-1.004	0.008
38	A	107	ILE	0	0.008	0.008	2.638	-2.739	-2.372	1.881	-1.267	-0.981	-0.013
39	A	108	ASP	-1	-0.859	-0.929	3.381	-0.713	0.580	0.035	-0.541	-0.787	-0.002
40	A	109	GLN	0	-0.020	-0.030	5.084	0.245	0.224	-0.001	-0.001	0.024	0.000
41	A	110	ASN	0	-0.037	-0.015	7.685	0.152	0.152	0.000	0.000	0.000	0.000
42	A	111	GLU	-1	-0.840	-0.915	2.008	-14.708	-17.912	11.862	-4.750	-3.909	-0.052
43	A	112	MET	0	-0.048	-0.023	6.561	0.182	0.182	0.000	0.000	0.000	0.000
44	A	113	VAL	0	0.023	0.007	5.186	0.179	0.179	0.000	0.000	0.000	0.000
45	A	114	GLN	0	0.037	0.021	7.951	0.062	0.062	0.000	0.000	0.000	0.000
46	A	115	PHE	0	-0.018	-0.004	10.012	0.064	0.064	0.000	0.000	0.000	0.000
47	A	116	LEU	0	-0.044	-0.022	13.553	0.002	0.002	0.000	0.000	0.000	0.000
48	A	117	GLN	0	0.021	0.017	16.681	0.048	0.048	0.000	0.000	0.000	0.000
49	A	118	GLU	-1	-0.867	-0.945	19.400	-0.034	-0.034	0.000	0.000	0.000	0.000
50	A	119	ASN	0	-0.024	-0.019	22.955	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	120	ASN	0	0.026	-0.011	22.814	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	121	ASN	0	0.015	0.013	23.619	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	122	SER	0	-0.023	-0.021	20.505	0.007	0.007	0.000	0.000	0.000	0.000
54	A	123	ALA	0	0.016	0.027	19.886	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	124	VAL	0	-0.011	0.004	14.729	0.020	0.020	0.000	0.000	0.000	0.000
56	A	125	PHE	0	-0.016	-0.017	16.630	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	126	ASN	0	0.005	0.019	11.640	0.043	0.043	0.000	0.000	0.000	0.000
58	A	127	ARG	1	0.881	0.926	13.618	0.117	0.117	0.000	0.000	0.000	0.000
59	A	128	VAL	0	-0.026	-0.007	9.262	0.014	0.014	0.000	0.000	0.000	0.000
60	A	129	THR	0	-0.017	-0.013	11.974	0.033	0.033	0.000	0.000	0.000	0.000
61	A	130	SER	0	-0.056	-0.057	10.201	0.036	0.036	0.000	0.000	0.000	0.000
62	A	131	ASN	0	0.012	-0.008	13.168	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	132	GLN	0	-0.062	-0.014	7.340	0.047	0.047	0.000	0.000	0.000	0.000
64	A	133	ILE	0	0.060	0.031	9.994	-0.078	-0.078	0.000	0.000	0.000	0.000
65	A	134	SER	0	-0.006	0.018	7.405	0.050	0.050	0.000	0.000	0.000	0.000
66	A	135	GLN	0	-0.043	-0.020	6.105	0.088	0.088	0.000	0.000	0.000	0.000
67	A	136	LEU	0	-0.008	-0.010	5.794	-0.386	-0.386	0.000	0.000	0.000	0.000
68	A	137	LYS	1	0.967	0.958	7.083	0.853	0.853	0.000	0.000	0.000	0.000
69	A	138	GLY	0	0.043	0.051	7.801	0.199	0.199	0.000	0.000	0.000	0.000
70	A	139	ILE	0	-0.018	-0.014	8.790	0.174	0.174	0.000	0.000	0.000	0.000
71	A	140	LEU	0	-0.019	0.000	8.826	-0.177	-0.177	0.000	0.000	0.000	0.000
72	A	141	ASP	-1	-0.908	-0.965	10.525	-0.297	-0.297	0.000	0.000	0.000	0.000
73	A	142	SER	0	0.000	-0.016	13.267	0.014	0.014	0.000	0.000	0.000	0.000
74	A	143	ASN	0	-0.038	-0.010	16.000	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	144	GLY	0	0.002	0.008	18.588	0.021	0.021	0.000	0.000	0.000	0.000
76	A	145	GLN	0	-0.031	-0.025	18.917	-0.036	-0.036	0.000	0.000	0.000	0.000
77	A	146	VAL	0	0.000	-0.007	12.766	0.005	0.005	0.000	0.000	0.000	0.000
78	A	147	PHE	0	0.005	0.013	16.108	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	148	LEU	0	-0.010	-0.011	10.227	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	149	ILE	0	-0.003	0.002	13.938	0.025	0.025	0.000	0.000	0.000	0.000
81	A	150	ASN	0	0.022	-0.037	10.076	0.066	0.066	0.000	0.000	0.000	0.000
82	A	151	PRO	0	0.050	0.033	13.949	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	152	ASN	0	-0.065	-0.030	12.906	0.070	0.070	0.000	0.000	0.000	0.000
84	A	153	GLY	0	0.028	0.024	14.599	0.019	0.019	0.000	0.000	0.000	0.000
85	A	154	ILE	0	-0.058	-0.033	11.106	-0.065	-0.065	0.000	0.000	0.000	0.000
86	A	155	THR	0	-0.023	-0.011	11.027	0.081	0.081	0.000	0.000	0.000	0.000
87	A	156	ILE	0	-0.003	0.010	10.615	-0.119	-0.119	0.000	0.000	0.000	0.000
88	A	157	GLY	0	0.034	0.004	11.397	0.086	0.086	0.000	0.000	0.000	0.000
89	A	158	LYS	1	0.885	0.910	12.926	0.293	0.293	0.000	0.000	0.000	0.000
90	A	159	ASP	-1	-0.871	-0.916	13.829	-0.335	-0.335	0.000	0.000	0.000	0.000
91	A	160	ALA	0	-0.018	0.018	11.563	-0.028	-0.028	0.000	0.000	0.000	0.000
92	A	161	ILE	0	-0.028	-0.016	12.586	0.109	0.109	0.000	0.000	0.000	0.000
93	A	162	ILE	0	-0.018	-0.007	11.561	-0.093	-0.093	0.000	0.000	0.000	0.000
94	A	163	ASN	0	0.003	-0.005	14.387	0.087	0.087	0.000	0.000	0.000	0.000
95	A	164	THR	0	0.022	0.014	15.435	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	165	ASN	0	-0.030	-0.030	17.986	0.016	0.016	0.000	0.000	0.000	0.000
97	A	166	GLY	0	0.048	0.018	19.958	0.024	0.024	0.000	0.000	0.000	0.000
98	A	167	PHE	0	-0.050	-0.011	13.354	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	168	THR	0	0.019	0.026	17.610	0.037	0.037	0.000	0.000	0.000	0.000
100	A	169	ALA	0	0.017	0.019	15.024	-0.035	-0.035	0.000	0.000	0.000	0.000
101	A	170	SER	0	0.005	-0.020	16.337	0.037	0.037	0.000	0.000	0.000	0.000
102	A	171	THR	0	-0.001	-0.005	16.113	-0.023	-0.023	0.000	0.000	0.000	0.000
103	A	172	LEU	0	-0.051	-0.011	18.000	0.020	0.020	0.000	0.000	0.000	0.000
104	A	173	ASP	-1	-0.846	-0.926	19.336	-0.159	-0.159	0.000	0.000	0.000	0.000
105	A	174	ILE	0	0.029	0.009	20.619	0.008	0.008	0.000	0.000	0.000	0.000
106	A	175	SER	0	0.018	0.023	21.634	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	176	ASN	0	0.096	0.024	20.848	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	177	GLU	-1	-0.917	-0.962	23.573	-0.046	-0.046	0.000	0.000	0.000	0.000
109	A	178	ASN	0	0.019	0.007	26.233	0.008	0.008	0.000	0.000	0.000	0.000
110	A	179	ILE	0	0.009	0.021	20.379	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	180	LYS	1	0.901	0.954	24.277	0.039	0.039	0.000	0.000	0.000	0.000
112	A	181	ALA	0	-0.036	-0.011	26.865	0.004	0.004	0.000	0.000	0.000	0.000
113	A	182	ARG	1	0.919	0.968	25.104	0.103	0.103	0.000	0.000	0.000	0.000
114	A	183	ASN	0	-0.008	0.011	28.464	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	184	PHE	0	0.025	0.001	23.762	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	185	THR	0	-0.032	-0.022	27.033	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	186	PHE	0	-0.031	-0.022	20.967	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	187	GLU	-1	-0.918	-0.987	24.578	-0.066	-0.066	0.000	0.000	0.000	0.000
119	A	188	GLN	0	-0.009	-0.001	22.211	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	189	THR	0	-0.002	0.013	21.101	0.015	0.015	0.000	0.000	0.000	0.000
121	A	190	LYS	1	0.970	0.963	24.209	0.056	0.056	0.000	0.000	0.000	0.000
122	A	191	ASP	-1	-0.918	-0.947	23.250	-0.048	-0.048	0.000	0.000	0.000	0.000
123	A	192	LYS	1	0.820	0.898	16.081	0.123	0.123	0.000	0.000	0.000	0.000
124	A	193	ALA	0	0.006	0.012	21.710	0.001	0.001	0.000	0.000	0.000	0.000
125	A	194	LEU	0	-0.006	0.003	21.319	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	195	ALA	0	0.015	0.017	17.235	0.000	0.000	0.000	0.000	0.000	0.000
127	A	196	GLU	-1	-0.949	-0.989	17.735	-0.179	-0.179	0.000	0.000	0.000	0.000
128	A	197	ILE	0	-0.017	-0.004	16.021	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	198	VAL	0	0.021	0.013	15.857	0.029	0.029	0.000	0.000	0.000	0.000
130	A	199	ASN	0	-0.034	-0.028	15.471	-0.094	-0.094	0.000	0.000	0.000	0.000
131	A	200	HIS	0	0.017	0.008	15.223	0.044	0.044	0.000	0.000	0.000	0.000
132	A	201	GLY	0	0.023	0.031	15.742	0.016	0.016	0.000	0.000	0.000	0.000
133	A	202	LEU	0	-0.028	-0.011	16.535	0.047	0.047	0.000	0.000	0.000	0.000
134	A	203	ILE	0	-0.012	0.000	16.192	-0.044	-0.044	0.000	0.000	0.000	0.000
135	A	204	THR	0	-0.031	-0.028	18.379	0.050	0.050	0.000	0.000	0.000	0.000
136	A	205	VAL	0	0.008	0.024	19.632	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	206	GLY	0	-0.005	-0.007	22.286	0.015	0.015	0.000	0.000	0.000	0.000
138	A	207	LYS	1	0.861	0.921	24.460	0.146	0.146	0.000	0.000	0.000	0.000
139	A	208	ASP	-1	-0.825	-0.925	26.474	-0.127	-0.127	0.000	0.000	0.000	0.000
140	A	209	GLY	0	0.023	0.027	24.062	0.004	0.004	0.000	0.000	0.000	0.000
141	A	210	SER	0	-0.012	-0.014	24.104	0.008	0.008	0.000	0.000	0.000	0.000
142	A	211	VAL	0	0.001	0.004	19.818	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	212	ASN	0	-0.064	-0.038	20.960	0.032	0.032	0.000	0.000	0.000	0.000
144	A	213	LEU	0	0.011	0.003	17.742	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	214	ILE	0	0.020	0.012	19.887	0.023	0.023	0.000	0.000	0.000	0.000
146	A	215	GLY	0	0.065	0.020	19.879	-0.023	-0.023	0.000	0.000	0.000	0.000
147	A	216	GLY	0	0.016	0.020	21.086	0.018	0.018	0.000	0.000	0.000	0.000
148	A	217	LYS	1	0.907	0.946	21.722	0.133	0.133	0.000	0.000	0.000	0.000
149	A	218	VAL	0	-0.001	0.008	20.979	-0.020	-0.020	0.000	0.000	0.000	0.000
150	A	219	LYS	1	0.937	0.980	20.613	0.185	0.185	0.000	0.000	0.000	0.000
151	A	220	ASN	0	-0.015	-0.009	20.202	-0.050	-0.050	0.000	0.000	0.000	0.000
152	A	221	GLU	-1	-0.889	-0.964	20.454	-0.171	-0.171	0.000	0.000	0.000	0.000
153	A	222	GLY	0	0.012	0.030	20.022	0.007	0.007	0.000	0.000	0.000	0.000
154	A	223	VAL	0	-0.023	-0.019	20.541	0.026	0.026	0.000	0.000	0.000	0.000
155	A	224	ILE	0	0.003	0.005	20.502	-0.029	-0.029	0.000	0.000	0.000	0.000
156	A	225	SER	0	-0.023	-0.021	22.455	0.031	0.031	0.000	0.000	0.000	0.000
157	A	226	VAL	0	0.032	0.025	23.475	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	227	ASN	0	-0.080	-0.051	25.746	0.014	0.014	0.000	0.000	0.000	0.000
159	A	228	GLY	0	0.027	0.024	28.635	0.007	0.007	0.000	0.000	0.000	0.000
160	A	229	GLY	0	0.021	0.026	28.224	0.009	0.009	0.000	0.000	0.000	0.000
161	A	230	SER	0	0.012	-0.016	27.936	0.008	0.008	0.000	0.000	0.000	0.000
162	A	231	ILE	0	0.000	0.006	23.938	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	232	SER	0	0.004	0.001	24.850	0.019	0.019	0.000	0.000	0.000	0.000
164	A	233	LEU	0	-0.035	-0.011	22.811	-0.018	-0.018	0.000	0.000	0.000	0.000
165	A	234	LEU	0	-0.008	-0.015	24.154	0.016	0.016	0.000	0.000	0.000	0.000
166	A	235	ALA	0	0.027	0.012	24.310	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	236	GLY	0	-0.012	-0.024	25.747	0.011	0.011	0.000	0.000	0.000	0.000
168	A	237	GLN	0	-0.061	-0.037	26.174	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	238	LYS	1	0.901	0.963	27.625	0.074	0.074	0.000	0.000	0.000	0.000
170	A	239	ILE	0	0.002	0.007	26.219	0.003	0.003	0.000	0.000	0.000	0.000
171	A	240	THR	0	-0.028	-0.009	27.770	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	241	ILE	0	-0.039	-0.016	25.024	0.001	0.001	0.000	0.000	0.000	0.000
173	A	242	SER	0	0.019	0.003	29.370	0.001	0.001	0.000	0.000	0.000	0.000
174	A	243	ASP	-1	-0.836	-0.911	27.965	-0.104	-0.104	0.000	0.000	0.000	0.000
175	A	244	ILE	0	-0.047	-0.038	22.136	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	245	ILE	0	-0.001	0.005	24.819	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	246	ASN	0	-0.042	-0.022	27.164	0.004	0.004	0.000	0.000	0.000	0.000
178	A	247	PRO	0	-0.038	0.004	26.970	0.009	0.009	0.000	0.000	0.000	0.000
179	A	248	THR	0	0.052	0.019	29.839	0.003	0.003	0.000	0.000	0.000	0.000
180	A	249	ILE	0	-0.010	-0.016	29.963	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	250	THR	0	-0.008	-0.008	32.158	0.004	0.004	0.000	0.000	0.000	0.000
182	A	251	TYR	0	0.006	-0.001	32.568	0.007	0.007	0.000	0.000	0.000	0.000
183	A	252	SER	0	0.007	0.008	31.503	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	253	ILE	0	-0.017	0.008	31.407	0.006	0.006	0.000	0.000	0.000	0.000
185	A	254	ALA	0	-0.001	0.011	30.527	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	255	ALA	0	0.005	0.008	30.348	0.007	0.007	0.000	0.000	0.000	0.000
187	A	256	PRO	0	0.051	0.006	31.259	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	257	GLU	-1	-0.893	-0.944	28.341	-0.077	-0.077	0.000	0.000	0.000	0.000
189	A	258	ASN	0	-0.030	0.004	26.062	0.000	0.000	0.000	0.000	0.000	0.000
190	A	259	GLU	-1	-0.815	-0.915	26.602	-0.100	-0.100	0.000	0.000	0.000	0.000
191	A	260	ALA	0	-0.005	-0.001	25.664	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	261	VAL	0	-0.014	-0.016	25.241	0.010	0.010	0.000	0.000	0.000	0.000
193	A	262	ASN	0	0.007	-0.007	24.930	-0.030	-0.030	0.000	0.000	0.000	0.000
194	A	263	LEU	0	-0.017	-0.025	24.856	0.014	0.014	0.000	0.000	0.000	0.000
195	A	264	GLY	0	0.035	0.042	24.490	0.006	0.006	0.000	0.000	0.000	0.000
196	A	265	ASP	-1	-0.906	-0.955	25.084	-0.132	-0.132	0.000	0.000	0.000	0.000
197	A	266	ILE	0	-0.023	-0.018	24.884	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	267	PHE	0	-0.009	-0.007	26.618	0.017	0.017	0.000	0.000	0.000	0.000
199	A	268	ALA	0	0.051	0.007	27.534	-0.010	-0.010	0.000	0.000	0.000	0.000
200	A	269	LYS	1	0.874	0.956	27.427	0.155	0.155	0.000	0.000	0.000	0.000
201	A	270	GLY	0	0.049	0.020	32.287	0.003	0.003	0.000	0.000	0.000	0.000
202	A	271	GLY	0	-0.030	-0.009	31.877	0.005	0.005	0.000	0.000	0.000	0.000
203	A	272	ASN	0	-0.050	-0.032	31.366	0.010	0.010	0.000	0.000	0.000	0.000
204	A	273	ILE	0	0.009	0.004	28.841	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	274	ASN	0	-0.009	-0.003	29.175	0.016	0.016	0.000	0.000	0.000	0.000
206	A	275	VAL	0	0.006	0.004	28.048	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	276	ARG	1	0.758	0.858	28.773	0.097	0.097	0.000	0.000	0.000	0.000
208	A	277	ALA	0	0.002	0.008	28.519	-0.009	-0.009	0.000	0.000	0.000	0.000
209	A	278	ALA	0	0.008	0.019	30.198	0.006	0.006	0.000	0.000	0.000	0.000
210	A	279	THR	0	-0.015	-0.008	31.325	0.007	0.007	0.000	0.000	0.000	0.000
211	A	280	ILE	0	-0.035	-0.013	30.448	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	281	ARG	1	0.862	0.944	29.944	0.099	0.099	0.000	0.000	0.000	0.000
213	A	282	ASN	0	-0.026	-0.013	29.696	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	283	GLN	0	-0.014	-0.018	30.169	0.008	0.008	0.000	0.000	0.000	0.000
215	A	284	GLY	0	0.046	0.051	29.178	0.003	0.003	0.000	0.000	0.000	0.000
216	A	285	LYS	1	0.937	0.965	29.465	0.123	0.123	0.000	0.000	0.000	0.000
217	A	286	LEU	0	-0.015	0.001	29.029	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	287	SER	0	-0.004	-0.003	30.742	0.008	0.008	0.000	0.000	0.000	0.000
219	A	288	ALA	0	0.012	0.000	31.443	-0.009	-0.009	0.000	0.000	0.000	0.000
220	A	289	ASP	-1	-0.825	-0.864	33.837	-0.089	-0.089	0.000	0.000	0.000	0.000
221	A	290	SER	0	-0.017	-0.022	35.082	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	291	VAL	0	-0.010	-0.007	36.659	0.003	0.003	0.000	0.000	0.000	0.000
223	A	292	SER	0	-0.016	-0.009	38.491	0.004	0.004	0.000	0.000	0.000	0.000
224	A	293	LYS	1	0.907	0.911	40.312	0.054	0.054	0.000	0.000	0.000	0.000
225	A	294	ASP	-1	-0.899	-0.917	40.863	-0.059	-0.059	0.000	0.000	0.000	0.000
226	A	295	LYS	1	0.883	0.954	33.501	0.096	0.096	0.000	0.000	0.000	0.000
227	A	296	SER	0	0.003	-0.005	39.261	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	297	GLY	0	0.033	0.031	36.209	0.000	0.000	0.000	0.000	0.000	0.000
229	A	298	ASN	0	-0.065	-0.029	35.421	0.009	0.009	0.000	0.000	0.000	0.000
230	A	299	ILE	0	0.006	0.005	33.174	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	300	VAL	0	0.016	0.009	33.764	0.007	0.007	0.000	0.000	0.000	0.000
232	A	301	LEU	0	-0.014	-0.019	32.210	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	302	SER	0	0.002	0.006	33.462	0.006	0.006	0.000	0.000	0.000	0.000
234	A	303	ALA	0	0.017	-0.006	33.556	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	304	LYS	1	0.956	0.988	35.015	0.067	0.067	0.000	0.000	0.000	0.000
236	A	305	GLU	-1	-0.754	-0.877	34.413	-0.075	-0.075	0.000	0.000	0.000	0.000
237	A	306	GLY	0	0.007	0.006	35.936	0.003	0.003	0.000	0.000	0.000	0.000
238	A	307	GLU	-1	-0.931	-0.955	35.912	-0.065	-0.065	0.000	0.000	0.000	0.000
239	A	308	ALA	0	0.013	-0.002	35.106	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	309	GLU	-1	-0.847	-0.917	34.290	-0.079	-0.079	0.000	0.000	0.000	0.000
241	A	310	ILE	0	-0.014	-0.027	34.697	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	311	GLY	0	0.056	0.030	35.012	0.006	0.006	0.000	0.000	0.000	0.000
243	A	312	GLY	0	0.016	0.016	33.943	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	313	VAL	0	-0.037	-0.021	34.015	0.006	0.006	0.000	0.000	0.000	0.000
245	A	314	ILE	0	0.011	0.005	33.996	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	315	SER	0	-0.052	-0.070	35.192	0.008	0.008	0.000	0.000	0.000	0.000
247	A	316	ALA	0	0.029	0.002	35.732	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	317	GLN	0	0.010	0.022	38.004	0.007	0.007	0.000	0.000	0.000	0.000
249	A	318	ASN	0	0.015	-0.021	39.730	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	319	GLN	0	-0.024	-0.014	42.194	0.007	0.007	0.000	0.000	0.000	0.000
251	A	320	GLN	0	-0.063	-0.025	43.134	0.004	0.004	0.000	0.000	0.000	0.000
252	A	321	ALA	0	-0.031	-0.021	44.775	0.003	0.003	0.000	0.000	0.000	0.000
253	A	322	LYS	1	0.921	0.982	45.806	0.056	0.056	0.000	0.000	0.000	0.000
254	A	323	GLY	0	0.020	0.032	42.904	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	324	GLY	0	-0.003	-0.023	39.877	0.002	0.002	0.000	0.000	0.000	0.000
256	A	325	LYS	1	0.921	0.961	39.832	0.065	0.065	0.000	0.000	0.000	0.000
257	A	326	LEU	0	0.013	0.010	36.873	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	327	MET	0	-0.005	0.015	38.370	0.006	0.006	0.000	0.000	0.000	0.000
259	A	328	ILE	0	0.009	0.007	36.943	-0.006	-0.006	0.000	0.000	0.000	0.000
260	A	329	THR	0	-0.005	0.000	38.087	0.005	0.005	0.000	0.000	0.000	0.000
261	A	330	GLY	0	0.066	0.014	37.804	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	331	ASP	-1	-0.830	-0.884	39.158	-0.049	-0.049	0.000	0.000	0.000	0.000
263	A	332	LYS	1	0.895	0.949	39.997	0.056	0.056	0.000	0.000	0.000	0.000
264	A	333	VAL	0	0.044	0.032	39.571	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	334	THR	0	-0.008	-0.008	39.807	0.005	0.005	0.000	0.000	0.000	0.000
266	A	335	LEU	0	-0.043	-0.005	39.523	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	336	LYS	1	0.889	0.914	37.492	0.075	0.075	0.000	0.000	0.000	0.000
268	A	337	THR	0	-0.031	-0.025	41.035	0.000	0.000	0.000	0.000	0.000	0.000
269	A	338	GLY	0	-0.058	-0.028	41.009	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	339	ALA	0	-0.036	0.004	38.786	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	340	VAL	0	-0.022	-0.015	38.820	0.004	0.004	0.000	0.000	0.000	0.000
272	A	341	ILE	0	0.008	0.010	38.733	-0.005	-0.005	0.000	0.000	0.000	0.000
273	A	342	ASP	-1	-0.860	-0.929	39.740	-0.066	-0.066	0.000	0.000	0.000	0.000
274	A	343	LEU	0	-0.020	-0.007	39.759	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	344	SER	0	0.005	-0.002	42.444	0.003	0.003	0.000	0.000	0.000	0.000
276	A	345	GLY	0	0.069	0.008	43.781	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	346	LYS	1	0.891	0.961	46.067	0.051	0.051	0.000	0.000	0.000	0.000
278	A	347	GLU	-1	-0.926	-0.960	48.514	-0.045	-0.045	0.000	0.000	0.000	0.000
279	A	348	GLY	0	0.039	0.030	47.272	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	349	GLY	0	-0.031	-0.021	44.291	0.001	0.001	0.000	0.000	0.000	0.000
281	A	350	GLU	-1	-0.950	-0.997	44.017	-0.052	-0.052	0.000	0.000	0.000	0.000
282	A	351	THR	0	-0.034	-0.023	41.979	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	352	TYR	0	-0.031	-0.002	42.893	0.003	0.003	0.000	0.000	0.000	0.000
284	A	353	LEU	0	-0.019	-0.024	41.266	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	354	GLY	0	0.043	0.008	42.608	0.003	0.003	0.000	0.000	0.000	0.000
286	A	355	GLY	0	0.051	0.023	44.149	0.002	0.002	0.000	0.000	0.000	0.000
287	A	356	ASP	-1	-0.798	-0.886	46.064	-0.047	-0.047	0.000	0.000	0.000	0.000
288	A	357	GLU	-1	-0.761	-0.866	48.601	-0.045	-0.045	0.000	0.000	0.000	0.000
289	A	358	ARG	1	0.810	0.881	52.272	0.037	0.037	0.000	0.000	0.000	0.000
290	A	359	GLY	0	0.012	0.023	50.783	0.001	0.001	0.000	0.000	0.000	0.000
291	A	360	GLU	-1	-0.912	-0.939	51.853	-0.036	-0.036	0.000	0.000	0.000	0.000
292	A	361	GLY	0	0.017	-0.002	48.282	0.000	0.000	0.000	0.000	0.000	0.000
293	A	362	LYS	1	0.814	0.897	48.828	0.043	0.043	0.000	0.000	0.000	0.000
294	A	363	ASN	0	-0.069	-0.053	45.363	-0.001	-0.001	0.000	0.000	0.000	0.000
295	A	364	GLY	0	-0.008	0.001	44.402	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	365	ILE	0	-0.063	0.000	42.838	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	366	GLN	0	-0.014	-0.023	39.816	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	367	LEU	0	0.005	0.007	43.379	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	368	ALA	0	-0.027	-0.002	43.422	0.000	0.000	0.000	0.000	0.000	0.000
300	A	369	LYS	1	0.852	0.905	44.100	0.051	0.051	0.000	0.000	0.000	0.000
301	A	370	LYS	1	0.879	0.938	45.251	0.050	0.050	0.000	0.000	0.000	0.000
302	A	371	THR	0	-0.005	-0.030	44.460	-0.004	-0.004	0.000	0.000	0.000	0.000
303	A	372	SER	0	-0.041	-0.014	44.577	0.004	0.004	0.000	0.000	0.000	0.000
304	A	373	LEU	0	-0.007	0.001	44.338	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	374	GLU	-1	-0.869	-0.939	43.130	-0.057	-0.057	0.000	0.000	0.000	0.000
306	A	375	LYS	1	1.028	1.025	46.252	0.043	0.043	0.000	0.000	0.000	0.000
307	A	376	GLY	0	-0.021	-0.019	46.300	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	377	SER	0	-0.037	0.002	43.425	-0.003	-0.003	0.000	0.000	0.000	0.000
309	A	378	THR	0	-0.002	-0.007	43.569	0.004	0.004	0.000	0.000	0.000	0.000
310	A	379	ILE	0	0.007	0.012	43.390	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	380	ASN	0	0.030	0.031	44.279	0.006	0.006	0.000	0.000	0.000	0.000
312	A	381	VAL	0	0.010	0.010	44.843	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	382	SER	0	-0.013	-0.020	47.136	0.002	0.002	0.000	0.000	0.000	0.000
314	A	383	GLY	0	0.022	-0.007	48.199	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	384	LYS	1	0.851	0.930	47.332	0.057	0.057	0.000	0.000	0.000	0.000
316	A	385	GLU	-1	-0.991	-0.996	52.020	-0.041	-0.041	0.000	0.000	0.000	0.000
317	A	386	LYS	1	0.935	0.962	52.804	0.043	0.043	0.000	0.000	0.000	0.000
318	A	387	GLY	0	0.043	0.042	51.667	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	388	GLY	0	-0.041	-0.018	48.960	0.001	0.001	0.000	0.000	0.000	0.000
320	A	389	ARG	1	0.769	0.861	48.477	0.049	0.049	0.000	0.000	0.000	0.000
321	A	390	ALA	0	0.009	-0.003	47.469	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	391	ILE	0	-0.027	0.011	47.471	0.003	0.003	0.000	0.000	0.000	0.000
323	A	392	VAL	0	-0.020	-0.020	46.808	-0.003	-0.003	0.000	0.000	0.000	0.000
324	A	393	TRP	0	0.044	0.048	47.314	0.002	0.002	0.000	0.000	0.000	0.000
325	A	394	GLY	0	0.001	0.010	47.023	-0.003	-0.003	0.000	0.000	0.000	0.000
326	A	395	ASP	-1	-0.892	-0.922	48.644	-0.041	-0.041	0.000	0.000	0.000	0.000
327	A	396	ILE	0	-0.020	-0.002	49.717	0.002	0.002	0.000	0.000	0.000	0.000
328	A	397	ALA	0	0.043	0.015	49.167	-0.003	-0.003	0.000	0.000	0.000	0.000
329	A	398	LEU	0	-0.058	-0.027	48.463	0.002	0.002	0.000	0.000	0.000	0.000
330	A	399	ILE	0	0.028	0.005	49.082	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	400	ASP	-1	-0.786	-0.913	49.620	-0.041	-0.041	0.000	0.000	0.000	0.000
332	A	401	GLY	0	0.013	0.020	48.033	0.000	0.000	0.000	0.000	0.000	0.000
333	A	402	ASN	0	-0.034	-0.021	48.241	0.002	0.002	0.000	0.000	0.000	0.000
334	A	403	ILE	0	0.025	0.011	48.092	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	404	ASN	0	0.080	0.037	49.037	0.004	0.004	0.000	0.000	0.000	0.000
336	A	405	ALA	0	-0.004	-0.003	49.597	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	406	GLN	0	0.029	0.001	51.907	0.003	0.003	0.000	0.000	0.000	0.000
338	A	407	GLY	0	0.036	0.010	52.747	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	408	SER	0	-0.040	-0.007	54.991	0.000	0.000	0.000	0.000	0.000	0.000
340	A	409	GLY	0	-0.047	-0.019	57.022	0.000	0.000	0.000	0.000	0.000	0.000
341	A	410	ASP	-1	-0.860	-0.938	60.634	-0.032	-0.032	0.000	0.000	0.000	0.000
342	A	411	ILE	0	0.075	0.030	56.381	0.000	0.000	0.000	0.000	0.000	0.000
343	A	412	ALA	0	0.018	0.003	60.049	0.000	0.000	0.000	0.000	0.000	0.000
344	A	413	LYS	1	0.900	0.973	61.724	0.033	0.033	0.000	0.000	0.000	0.000
345	A	414	THR	0	-0.088	-0.052	57.309	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	415	GLY	0	0.035	0.021	56.064	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	416	GLY	0	-0.008	-0.013	53.282	0.001	0.001	0.000	0.000	0.000	0.000
348	A	417	PHE	0	-0.058	-0.027	52.831	0.001	0.001	0.000	0.000	0.000	0.000
349	A	418	VAL	0	0.028	-0.002	51.399	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	419	GLU	-1	-0.784	-0.871	52.019	-0.039	-0.039	0.000	0.000	0.000	0.000
351	A	420	THR	0	-0.022	-0.020	50.910	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	421	SER	0	0.001	0.010	52.075	0.002	0.002	0.000	0.000	0.000	0.000
353	A	422	GLY	0	0.086	0.011	51.920	-0.002	-0.002	0.000	0.000	0.000	0.000
354	A	423	HIS	0	-0.052	-0.016	53.114	0.002	0.002	0.000	0.000	0.000	0.000
355	A	424	ASP	-1	-0.943	-0.954	54.573	-0.032	-0.032	0.000	0.000	0.000	0.000
356	A	425	LEU	0	-0.016	-0.006	53.712	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	426	PHE	0	-0.045	-0.033	53.621	0.001	0.001	0.000	0.000	0.000	0.000
358	A	427	ILE	0	0.009	0.003	53.954	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	428	LYS	1	0.890	0.951	49.859	0.045	0.045	0.000	0.000	0.000	0.000
360	A	429	ASP	-1	-0.880	-0.956	55.344	-0.034	-0.034	0.000	0.000	0.000	0.000
361	A	430	ASN	0	-0.163	-0.086	52.275	0.001	0.001	0.000	0.000	0.000	0.000
362	A	431	ALA	0	-0.032	0.005	52.771	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	432	ILE	0	-0.015	-0.005	52.909	0.002	0.002	0.000	0.000	0.000	0.000
364	A	433	VAL	0	-0.010	-0.004	52.802	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	434	ASP	-1	-0.919	-0.941	53.840	-0.039	-0.039	0.000	0.000	0.000	0.000
366	A	435	ALA	0	-0.024	-0.033	54.426	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	436	LYS	1	0.892	0.967	56.324	0.036	0.036	0.000	0.000	0.000	0.000
368	A	437	GLU	-1	-0.966	-0.993	57.711	-0.033	-0.033	0.000	0.000	0.000	0.000
369	A	438	TRP	0	-0.005	-0.017	54.980	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	439	LEU	0	-0.017	-0.008	56.714	0.001	0.001	0.000	0.000	0.000	0.000
371	A	440	LEU	0	-0.026	-0.022	56.306	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	441	ASP	-1	-0.956	-0.991	55.841	-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)