FMO DATABASE

FMODB ID: 2JY1R

Calculation Name: 3OZQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OZQ

Chain ID: A

ChEMBL ID:

UniProt ID: D1MYQ6

Base Structure: X-ray

Registration Date: 2023-09-20

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	367
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6126786.166971
FMO2-HF: Nuclear repulsion	5984356.554469
FMO2-HF: Total energy	-142429.612502
FMO2-MP2: Total energy	-142852.949246

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:14:GLY)

Summations of interaction energy for fragment #1(A:14: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.
3.936	-12.933	39.807	-13.927	-9.01	-0.031

Interaction energy analysis for fragmet #1(A:14:GLY)

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 : -0.023

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	16	MET	0	-0.007	-0.014	3.749	2.658	4.034	-0.004	-0.606	-0.766	0.002
4	A	17	GLU	-1	-1.029	-1.002	5.183	0.176	0.351	-0.001	-0.008	-0.165	0.000
5	A	18	ASP	-1	-0.818	-0.890	7.126	0.670	0.670	0.000	0.000	0.000	0.000
6	A	19	ALA	0	-0.016	-0.011	7.258	0.445	0.445	0.000	0.000	0.000	0.000
7	A	20	THR	0	-0.151	-0.093	3.503	-1.632	-0.923	0.066	-0.355	-0.420	0.003
8	A	21	LEU	0	0.020	0.023	5.174	-0.585	-0.555	-0.001	-0.001	-0.028	0.000
9	A	22	GLN	0	-0.095	-0.065	1.889	0.946	-5.320	12.858	-4.122	-2.469	-0.002
10	A	23	GLU	-1	-0.841	-0.911	5.905	1.751	1.751	0.000	0.000	0.000	0.000
11	A	24	PHE	0	0.039	0.023	4.801	-0.253	-0.253	0.000	0.000	0.000	0.000
12	A	25	PRO	0	0.018	-0.015	4.695	-0.457	-0.429	-0.001	-0.002	-0.025	0.000
13	A	26	ASN	0	-0.036	-0.012	7.800	-0.329	-0.329	0.000	0.000	0.000	0.000
14	A	27	ALA	0	0.067	0.044	9.620	-0.176	-0.176	0.000	0.000	0.000	0.000
15	A	28	VAL	0	0.033	0.020	10.094	-0.173	-0.173	0.000	0.000	0.000	0.000
16	A	29	ASN	0	0.024	0.010	12.238	-0.130	-0.130	0.000	0.000	0.000	0.000
17	A	30	SER	0	-0.005	0.004	14.205	-0.079	-0.079	0.000	0.000	0.000	0.000
18	A	31	PHE	0	0.000	-0.002	15.189	-0.071	-0.071	0.000	0.000	0.000	0.000
19	A	32	THR	0	-0.001	-0.024	15.807	-0.069	-0.069	0.000	0.000	0.000	0.000
20	A	33	PRO	0	-0.032	-0.005	18.248	-0.041	-0.041	0.000	0.000	0.000	0.000
21	A	34	SER	0	-0.031	-0.012	20.231	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	35	VAL	0	0.014	0.009	19.418	-0.025	-0.025	0.000	0.000	0.000	0.000
23	A	36	TYR	0	-0.044	-0.035	22.165	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	37	LYS	1	0.888	0.946	24.254	-0.176	-0.176	0.000	0.000	0.000	0.000
25	A	38	GLU	-1	-0.788	-0.883	25.393	0.146	0.146	0.000	0.000	0.000	0.000
26	A	39	VAL	0	0.022	0.008	25.055	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	40	LEU	0	-0.006	-0.009	27.677	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	41	LYS	1	0.744	0.877	30.159	-0.145	-0.145	0.000	0.000	0.000	0.000
29	A	42	THR	0	-0.039	-0.020	30.426	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	43	GLU	-1	-0.998	-0.982	29.845	0.066	0.066	0.000	0.000	0.000	0.000
31	A	44	LYS	1	0.960	0.968	32.797	-0.061	-0.061	0.000	0.000	0.000	0.000
32	A	45	ALA	0	-0.002	-0.003	34.503	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	46	ASN	0	0.009	0.010	31.774	0.009	0.009	0.000	0.000	0.000	0.000
34	A	47	PHE	0	-0.001	0.000	25.460	0.001	0.001	0.000	0.000	0.000	0.000
35	A	48	LEU	0	0.005	0.010	23.303	0.003	0.003	0.000	0.000	0.000	0.000
36	A	49	VAL	0	0.004	0.001	21.358	0.002	0.002	0.000	0.000	0.000	0.000
37	A	50	SER	0	0.000	-0.009	17.324	0.010	0.010	0.000	0.000	0.000	0.000
38	A	51	PRO	0	0.002	-0.006	16.771	0.006	0.006	0.000	0.000	0.000	0.000
39	A	52	PHE	0	0.092	0.037	9.667	0.024	0.024	0.000	0.000	0.000	0.000
40	A	53	SER	0	0.034	0.023	13.678	0.025	0.025	0.000	0.000	0.000	0.000
41	A	54	ALA	0	0.053	0.042	15.627	0.003	0.003	0.000	0.000	0.000	0.000
42	A	55	ALA	0	-0.034	-0.015	12.937	0.000	0.000	0.000	0.000	0.000	0.000
43	A	56	THR	0	-0.036	-0.033	10.385	0.019	0.019	0.000	0.000	0.000	0.000
44	A	57	LEU	0	0.014	0.019	12.543	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	58	LEU	0	-0.014	-0.018	15.854	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	59	ALA	0	0.007	0.003	11.137	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	60	LEU	0	0.050	0.035	13.253	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	61	ALA	0	0.019	0.002	14.821	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	62	GLN	0	-0.056	-0.037	12.890	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	63	SER	0	-0.055	-0.028	13.825	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	64	GLY	0	0.039	0.029	15.637	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	65	CYS	0	-0.122	-0.032	18.769	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	66	ARG	1	0.965	0.977	19.511	-0.089	-0.089	0.000	0.000	0.000	0.000
54	A	67	GLY	0	0.033	0.008	21.832	0.002	0.002	0.000	0.000	0.000	0.000
55	A	68	ASP	-1	-0.861	-0.945	21.560	0.192	0.192	0.000	0.000	0.000	0.000
56	A	69	THR	0	-0.030	-0.009	21.798	0.015	0.015	0.000	0.000	0.000	0.000
57	A	70	ALA	0	-0.012	-0.018	17.701	0.017	0.017	0.000	0.000	0.000	0.000
58	A	71	GLU	-1	-0.862	-0.928	17.497	0.414	0.414	0.000	0.000	0.000	0.000
59	A	72	GLU	-1	-0.750	-0.886	18.328	0.235	0.235	0.000	0.000	0.000	0.000
60	A	73	ILE	0	-0.061	-0.031	15.635	0.032	0.032	0.000	0.000	0.000	0.000
61	A	74	ARG	1	0.939	0.987	13.226	-0.454	-0.454	0.000	0.000	0.000	0.000
62	A	75	GLN	0	-0.024	-0.009	14.704	0.066	0.066	0.000	0.000	0.000	0.000
63	A	76	VAL	0	-0.036	-0.018	17.249	0.021	0.021	0.000	0.000	0.000	0.000
64	A	77	LEU	0	-0.111	-0.044	12.657	0.004	0.004	0.000	0.000	0.000	0.000
65	A	78	HIS	0	-0.016	-0.016	12.874	0.127	0.127	0.000	0.000	0.000	0.000
66	A	79	PHE	0	-0.035	0.011	6.117	0.103	0.103	0.000	0.000	0.000	0.000
67	A	80	VAL	0	0.011	-0.006	6.891	-0.135	-0.135	0.000	0.000	0.000	0.000
68	A	81	GLY	0	-0.031	-0.024	9.961	-0.112	-0.112	0.000	0.000	0.000	0.000
69	A	82	ASP	-1	-0.833	-0.922	9.694	0.218	0.218	0.000	0.000	0.000	0.000
70	A	83	ARG	1	0.963	0.968	9.366	-0.208	-0.208	0.000	0.000	0.000	0.000
71	A	84	GLU	-1	-0.850	-0.912	8.633	-0.162	-0.162	0.000	0.000	0.000	0.000
72	A	85	LYS	1	0.908	0.953	5.550	-0.774	-0.774	0.000	0.000	0.000	0.000
73	A	86	ALA	0	-0.017	-0.004	4.619	0.400	0.453	-0.001	-0.006	-0.046	0.000
74	A	87	GLU	-1	-0.916	-0.966	5.994	0.279	0.279	0.000	0.000	0.000	0.000
75	A	88	GLY	0	0.038	0.016	4.672	-0.173	-0.089	-0.001	-0.024	-0.059	0.000
76	A	89	ALA	0	-0.031	-0.030	1.706	0.494	-3.850	23.261	-16.763	-2.154	-0.007
77	A	90	VAL	0	-0.044	-0.032	2.472	8.964	-1.528	-0.109	11.152	-0.552	-0.011
78	A	91	LYS	1	0.979	1.006	5.489	0.449	0.449	0.000	0.000	0.000	0.000
79	A	92	GLU	-1	-0.913	-0.956	2.235	-9.679	-7.976	3.740	-3.138	-2.304	-0.016
80	A	93	VAL	0	-0.046	-0.011	4.031	-0.026	0.049	0.000	-0.054	-0.022	0.000
81	A	94	LEU	0	0.013	-0.001	6.308	-0.069	-0.069	0.000	0.000	0.000	0.000
82	A	95	SER	0	-0.073	-0.023	6.909	-0.065	-0.065	0.000	0.000	0.000	0.000
83	A	96	LYS	1	0.954	0.974	5.648	2.063	2.063	0.000	0.000	0.000	0.000
84	A	97	LEU	0	-0.128	-0.044	9.932	0.078	0.078	0.000	0.000	0.000	0.000
85	A	98	THR	0	-0.013	0.001	12.519	0.072	0.072	0.000	0.000	0.000	0.000
86	A	99	ASN	0	-0.014	-0.007	14.241	-0.036	-0.036	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.916	-0.955	16.650	-0.229	-0.229	0.000	0.000	0.000	0.000
88	A	101	GLU	-1	-0.939	-0.982	19.698	-0.118	-0.118	0.000	0.000	0.000	0.000
89	A	102	TYR	0	-0.099	-0.055	13.943	0.018	0.018	0.000	0.000	0.000	0.000
90	A	103	THR	0	0.010	0.008	18.018	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	104	LEU	0	-0.045	-0.017	14.617	0.034	0.034	0.000	0.000	0.000	0.000
92	A	105	HIS	0	0.017	0.019	17.649	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	106	THR	0	-0.032	-0.043	16.176	0.024	0.024	0.000	0.000	0.000	0.000
94	A	107	ALA	0	0.044	0.040	19.270	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	108	ASN	0	0.052	0.024	16.199	0.009	0.009	0.000	0.000	0.000	0.000
96	A	109	LYS	1	0.879	0.930	19.952	0.002	0.002	0.000	0.000	0.000	0.000
97	A	110	ILE	0	-0.030	-0.003	18.971	0.017	0.017	0.000	0.000	0.000	0.000
98	A	111	TYR	0	0.043	0.028	22.912	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	112	VAL	0	0.022	-0.008	25.403	0.011	0.011	0.000	0.000	0.000	0.000
100	A	113	LYS	1	0.990	0.999	28.210	-0.040	-0.040	0.000	0.000	0.000	0.000
101	A	114	THR	0	0.010	0.002	31.743	0.000	0.000	0.000	0.000	0.000	0.000
102	A	115	ASN	0	-0.052	-0.022	33.725	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	116	PHE	0	0.022	0.007	30.465	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	117	SER	0	0.019	0.013	29.828	0.003	0.003	0.000	0.000	0.000	0.000
105	A	118	VAL	0	-0.042	-0.015	24.022	0.004	0.004	0.000	0.000	0.000	0.000
106	A	119	ARG	1	0.862	0.931	23.657	-0.035	-0.035	0.000	0.000	0.000	0.000
107	A	120	GLU	-1	-0.869	-0.934	23.319	-0.064	-0.064	0.000	0.000	0.000	0.000
108	A	121	GLU	-1	-0.974	-0.986	19.245	-0.039	-0.039	0.000	0.000	0.000	0.000
109	A	122	PHE	0	-0.023	-0.020	17.912	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	123	GLN	0	-0.020	-0.033	18.885	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	124	LYS	1	0.917	0.986	17.477	0.175	0.175	0.000	0.000	0.000	0.000
112	A	125	ILE	0	0.032	0.024	12.895	-0.032	-0.032	0.000	0.000	0.000	0.000
113	A	126	ALA	0	-0.013	-0.008	14.149	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	127	VAL	0	0.002	0.011	15.113	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	128	GLU	-1	-0.909	-0.966	13.461	-0.277	-0.277	0.000	0.000	0.000	0.000
116	A	129	VAL	0	-0.058	-0.038	8.744	-0.117	-0.117	0.000	0.000	0.000	0.000
117	A	130	TYR	0	-0.029	-0.031	9.844	0.076	0.076	0.000	0.000	0.000	0.000
118	A	131	GLY	0	-0.001	0.020	12.103	0.032	0.032	0.000	0.000	0.000	0.000
119	A	132	ALA	0	-0.028	-0.018	14.123	0.029	0.029	0.000	0.000	0.000	0.000
120	A	133	GLN	0	0.037	0.017	17.295	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	134	SER	0	-0.023	-0.022	20.197	0.021	0.021	0.000	0.000	0.000	0.000
122	A	135	GLU	-1	-0.859	-0.934	22.812	-0.033	-0.033	0.000	0.000	0.000	0.000
123	A	136	ASN	0	-0.008	-0.001	26.550	0.003	0.003	0.000	0.000	0.000	0.000
124	A	137	VAL	0	0.018	-0.003	29.834	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	138	ASP	-1	-0.835	-0.906	32.353	0.018	0.018	0.000	0.000	0.000	0.000
126	A	139	PHE	0	-0.034	-0.044	29.535	0.000	0.000	0.000	0.000	0.000	0.000
127	A	140	SER	0	-0.081	-0.035	35.732	0.003	0.003	0.000	0.000	0.000	0.000
128	A	141	GLU	-1	-0.919	-0.953	39.465	0.012	0.012	0.000	0.000	0.000	0.000
129	A	142	LYS	1	0.941	0.966	38.058	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	143	ASN	0	0.010	-0.021	37.499	0.001	0.001	0.000	0.000	0.000	0.000
131	A	144	ASP	-1	-0.849	-0.913	38.244	0.004	0.004	0.000	0.000	0.000	0.000
132	A	145	ALA	0	-0.003	0.011	34.199	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	146	ALA	0	0.021	-0.004	33.596	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	147	LYS	1	0.919	0.967	33.503	0.000	0.000	0.000	0.000	0.000	0.000
135	A	148	LEU	0	0.005	0.019	30.993	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	149	MET	0	-0.028	-0.020	28.063	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	150	ASN	0	-0.008	-0.009	29.204	0.001	0.001	0.000	0.000	0.000	0.000
138	A	151	ALA	0	0.022	0.022	30.876	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	152	TRP	0	0.036	0.025	21.759	0.001	0.001	0.000	0.000	0.000	0.000
140	A	153	VAL	0	0.010	-0.009	25.579	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	154	GLU	-1	-0.924	-0.949	27.047	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	155	GLU	-1	-0.849	-0.893	26.831	-0.052	-0.052	0.000	0.000	0.000	0.000
143	A	156	GLN	0	-0.098	-0.076	22.628	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	157	THR	0	-0.072	-0.045	23.904	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	158	GLN	0	-0.010	-0.013	25.106	0.004	0.004	0.000	0.000	0.000	0.000
146	A	159	HIS	0	-0.058	-0.043	28.890	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	160	LYS	1	0.855	0.947	27.962	0.038	0.038	0.000	0.000	0.000	0.000
148	A	161	ILE	0	-0.024	-0.001	25.137	0.008	0.008	0.000	0.000	0.000	0.000
149	A	162	GLN	0	0.042	0.036	29.295	0.001	0.001	0.000	0.000	0.000	0.000
150	A	163	ASN	0	-0.056	-0.041	32.173	0.004	0.004	0.000	0.000	0.000	0.000
151	A	164	LEU	0	-0.017	0.004	25.688	0.004	0.004	0.000	0.000	0.000	0.000
152	A	165	VAL	0	-0.004	-0.021	29.694	0.008	0.008	0.000	0.000	0.000	0.000
153	A	166	ASP	-1	-0.814	-0.892	31.820	0.032	0.032	0.000	0.000	0.000	0.000
154	A	167	PRO	0	0.014	-0.022	35.144	0.003	0.003	0.000	0.000	0.000	0.000
155	A	168	GLU	-1	-0.920	-0.956	36.951	0.032	0.032	0.000	0.000	0.000	0.000
156	A	169	ILE	0	-0.129	-0.067	31.195	0.004	0.004	0.000	0.000	0.000	0.000
157	A	170	LEU	0	-0.069	-0.015	32.528	0.004	0.004	0.000	0.000	0.000	0.000
158	A	171	ASN	0	0.010	-0.011	35.605	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	172	ASN	0	0.050	0.022	36.893	0.000	0.000	0.000	0.000	0.000	0.000
160	A	173	LEU	0	-0.045	-0.028	35.470	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	174	THR	0	-0.013	0.023	31.486	0.005	0.005	0.000	0.000	0.000	0.000
162	A	175	ARG	1	0.897	0.942	30.073	-0.069	-0.069	0.000	0.000	0.000	0.000
163	A	176	VAL	0	0.062	0.029	24.099	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	177	VAL	0	-0.002	0.010	26.711	0.010	0.010	0.000	0.000	0.000	0.000
165	A	178	LEU	0	-0.033	-0.009	19.881	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	179	ILE	0	0.026	0.012	23.148	0.004	0.004	0.000	0.000	0.000	0.000
167	A	180	ASN	0	-0.017	-0.026	18.596	0.027	0.027	0.000	0.000	0.000	0.000
168	A	181	ALA	0	0.047	0.029	21.720	0.009	0.009	0.000	0.000	0.000	0.000
169	A	182	LEU	0	-0.033	-0.015	17.747	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	183	TYR	0	0.004	-0.006	21.285	0.008	0.008	0.000	0.000	0.000	0.000
171	A	184	PHE	0	-0.003	0.000	17.307	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	185	ASN	0	-0.020	0.002	21.208	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	186	ALA	0	0.048	0.023	21.363	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	187	LYS	1	0.971	0.993	23.306	0.070	0.070	0.000	0.000	0.000	0.000
175	A	188	TRP	0	-0.023	0.005	24.745	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	189	LEU	0	-0.046	-0.029	24.304	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	190	VAL	0	-0.041	-0.023	26.613	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	191	PRO	0	0.019	0.017	30.096	0.006	0.006	0.000	0.000	0.000	0.000
179	A	192	PHE	0	0.011	-0.002	30.397	0.003	0.003	0.000	0.000	0.000	0.000
180	A	193	PRO	0	0.010	0.006	34.647	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	194	PRO	0	0.026	0.005	37.476	0.003	0.003	0.000	0.000	0.000	0.000
182	A	195	PHE	0	-0.013	-0.008	39.616	0.002	0.002	0.000	0.000	0.000	0.000
183	A	196	HIS	0	-0.003	-0.002	40.808	0.002	0.002	0.000	0.000	0.000	0.000
184	A	197	THR	0	-0.054	-0.027	38.658	0.003	0.003	0.000	0.000	0.000	0.000
185	A	198	ARG	1	0.939	0.982	41.147	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	199	LYS	1	0.901	0.952	42.383	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	200	SER	0	-0.070	-0.037	42.146	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	201	ASP	-1	-0.836	-0.911	43.147	0.022	0.022	0.000	0.000	0.000	0.000
189	A	202	PHE	0	-0.052	-0.024	35.893	0.001	0.001	0.000	0.000	0.000	0.000
190	A	203	HIS	0	0.030	-0.007	41.064	0.000	0.000	0.000	0.000	0.000	0.000
191	A	204	LYS	1	0.920	0.965	39.809	-0.031	-0.031	0.000	0.000	0.000	0.000
192	A	205	SER	0	-0.030	-0.020	40.439	0.003	0.003	0.000	0.000	0.000	0.000
193	A	206	ALA	0	-0.004	0.002	42.669	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	207	LYS	1	0.917	0.956	45.579	-0.034	-0.034	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.950	-0.968	43.831	0.036	0.036	0.000	0.000	0.000	0.000
196	A	209	VAL	0	0.045	0.021	44.836	0.002	0.002	0.000	0.000	0.000	0.000
197	A	210	VAL	0	-0.080	-0.032	42.206	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	211	GLN	0	0.057	0.027	44.283	0.001	0.001	0.000	0.000	0.000	0.000
199	A	212	VAL	0	-0.029	-0.020	39.323	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	213	ASP	-1	-0.883	-0.945	39.401	0.007	0.007	0.000	0.000	0.000	0.000
201	A	214	THR	0	-0.038	-0.019	37.794	0.003	0.003	0.000	0.000	0.000	0.000
202	A	215	MET	0	-0.017	0.018	32.092	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	216	TYR	0	-0.025	-0.032	36.862	0.004	0.004	0.000	0.000	0.000	0.000
204	A	217	LEU	0	-0.034	-0.021	32.279	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	218	ASP	-1	-0.872	-0.936	35.998	0.007	0.007	0.000	0.000	0.000	0.000
206	A	219	GLU	-1	-0.987	-1.017	36.928	-0.006	-0.006	0.000	0.000	0.000	0.000
207	A	220	GLN	0	0.040	0.032	31.890	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	221	TYR	0	-0.009	-0.008	30.352	0.006	0.006	0.000	0.000	0.000	0.000
209	A	222	PHE	0	0.010	-0.001	27.557	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	223	ASN	0	-0.018	-0.012	22.524	0.004	0.004	0.000	0.000	0.000	0.000
211	A	224	TYR	0	-0.017	-0.025	26.033	0.003	0.003	0.000	0.000	0.000	0.000
212	A	225	TYR	0	-0.012	-0.018	26.568	0.002	0.002	0.000	0.000	0.000	0.000
213	A	226	GLU	-1	-0.826	-0.905	28.578	0.051	0.051	0.000	0.000	0.000	0.000
214	A	227	CYS	0	-0.039	-0.001	27.519	0.006	0.006	0.000	0.000	0.000	0.000
215	A	228	HIS	0	0.076	0.021	30.209	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	229	HIS	0	-0.037	-0.018	29.035	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	230	LEU	0	-0.044	-0.054	26.995	0.002	0.002	0.000	0.000	0.000	0.000
218	A	231	ASP	-1	-0.865	-0.882	31.576	0.064	0.064	0.000	0.000	0.000	0.000
219	A	232	ALA	0	0.008	-0.002	30.637	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	233	LYS	1	0.891	0.964	31.008	-0.044	-0.044	0.000	0.000	0.000	0.000
221	A	234	LEU	0	-0.041	-0.019	24.599	0.004	0.004	0.000	0.000	0.000	0.000
222	A	235	LEU	0	0.004	0.008	27.204	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	236	GLU	-1	-0.927	-0.973	20.378	0.053	0.053	0.000	0.000	0.000	0.000
224	A	237	LEU	0	-0.023	-0.006	24.400	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	238	PRO	0	0.012	0.002	22.446	0.001	0.001	0.000	0.000	0.000	0.000
226	A	239	PHE	0	0.023	0.007	20.530	0.001	0.001	0.000	0.000	0.000	0.000
227	A	240	LYS	1	0.904	0.939	21.618	0.066	0.066	0.000	0.000	0.000	0.000
228	A	241	GLY	0	0.079	0.037	19.184	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	242	GLY	0	-0.062	-0.031	16.972	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	243	ALA	0	-0.004	0.012	16.896	0.020	0.020	0.000	0.000	0.000	0.000
231	A	244	SER	0	-0.029	-0.015	17.832	0.005	0.005	0.000	0.000	0.000	0.000
232	A	245	LEU	0	0.042	0.021	20.005	0.014	0.014	0.000	0.000	0.000	0.000
233	A	246	THR	0	-0.031	-0.011	21.264	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	247	ILE	0	-0.030	0.001	23.501	0.008	0.008	0.000	0.000	0.000	0.000
235	A	248	VAL	0	-0.002	-0.022	25.172	0.002	0.002	0.000	0.000	0.000	0.000
236	A	249	LEU	0	0.004	0.001	27.897	0.000	0.000	0.000	0.000	0.000	0.000
237	A	250	SER	0	0.008	-0.005	31.675	0.001	0.001	0.000	0.000	0.000	0.000
238	A	251	ASN	0	-0.030	-0.038	33.953	-0.008	-0.008	0.000	0.000	0.000	0.000
239	A	252	GLN	0	0.012	0.013	36.854	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	253	ILE	0	0.034	0.025	37.974	0.004	0.004	0.000	0.000	0.000	0.000
241	A	254	GLU	-1	-0.827	-0.930	38.745	0.051	0.051	0.000	0.000	0.000	0.000
242	A	255	GLY	0	-0.032	-0.012	36.498	0.003	0.003	0.000	0.000	0.000	0.000
243	A	256	LEU	0	0.038	0.024	30.823	0.006	0.006	0.000	0.000	0.000	0.000
244	A	257	VAL	0	0.111	0.047	32.634	0.009	0.009	0.000	0.000	0.000	0.000
245	A	258	SER	0	0.011	-0.004	33.435	0.008	0.008	0.000	0.000	0.000	0.000
246	A	259	LEU	0	0.018	0.006	29.530	0.009	0.009	0.000	0.000	0.000	0.000
247	A	260	GLU	-1	-0.776	-0.883	29.004	0.114	0.114	0.000	0.000	0.000	0.000
248	A	261	SER	0	-0.091	-0.051	29.624	0.009	0.009	0.000	0.000	0.000	0.000
249	A	262	LYS	1	0.818	0.905	28.950	-0.102	-0.102	0.000	0.000	0.000	0.000
250	A	263	ILE	0	0.082	0.045	24.313	0.007	0.007	0.000	0.000	0.000	0.000
251	A	264	LYN	0	0.012	0.012	22.759	0.004	0.004	0.000	0.000	0.000	0.000
252	A	265	ARG	1	0.937	0.954	22.431	-0.160	-0.160	0.000	0.000	0.000	0.000
253	A	266	SER	0	-0.008	-0.001	23.888	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	267	PHE	0	0.005	0.005	19.337	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	268	LEU	0	-0.077	-0.010	19.139	0.017	0.017	0.000	0.000	0.000	0.000
256	A	269	PRO	0	0.016	0.011	16.352	-0.026	-0.026	0.000	0.000	0.000	0.000
257	A	270	HIS	0	0.035	0.020	19.098	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	271	ASN	0	-0.013	-0.006	21.622	0.001	0.001	0.000	0.000	0.000	0.000
259	A	272	LEU	0	-0.038	-0.014	21.246	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	273	THR	0	0.014	0.015	24.050	-0.008	-0.008	0.000	0.000	0.000	0.000
261	A	274	LYS	1	0.951	0.970	24.974	0.019	0.019	0.000	0.000	0.000	0.000
262	A	275	GLN	0	0.021	0.009	28.389	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	276	LEU	0	0.000	0.019	31.858	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	277	VAL	0	-0.056	-0.037	31.511	0.005	0.005	0.000	0.000	0.000	0.000
265	A	278	ASN	0	0.064	0.063	34.852	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	279	VAL	0	-0.053	-0.033	31.677	0.005	0.005	0.000	0.000	0.000	0.000
267	A	280	ALA	0	0.020	0.016	34.878	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	281	LEU	0	0.003	0.002	30.046	0.006	0.006	0.000	0.000	0.000	0.000
269	A	282	PRO	0	0.053	0.026	33.982	-0.005	-0.005	0.000	0.000	0.000	0.000
270	A	283	LYS	1	0.891	0.950	33.625	0.002	0.002	0.000	0.000	0.000	0.000
271	A	284	PHE	0	-0.040	-0.036	28.004	0.004	0.004	0.000	0.000	0.000	0.000
272	A	285	LYS	1	0.991	1.009	31.357	-0.010	-0.010	0.000	0.000	0.000	0.000
273	A	286	ILE	0	-0.077	-0.033	28.622	0.004	0.004	0.000	0.000	0.000	0.000
274	A	287	GLU	-1	-0.902	-0.955	29.333	0.021	0.021	0.000	0.000	0.000	0.000
275	A	288	SER	0	-0.020	-0.006	27.331	0.004	0.004	0.000	0.000	0.000	0.000
276	A	289	THR	0	0.017	-0.004	28.000	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	290	VAL	0	-0.002	-0.002	24.846	0.002	0.002	0.000	0.000	0.000	0.000
278	A	291	ASP	-1	-0.832	-0.910	26.169	0.108	0.108	0.000	0.000	0.000	0.000
279	A	292	PHE	0	0.062	-0.014	20.393	0.011	0.011	0.000	0.000	0.000	0.000
280	A	293	LYS	1	0.944	1.005	23.910	-0.085	-0.085	0.000	0.000	0.000	0.000
281	A	294	LYS	1	0.920	0.958	25.956	-0.088	-0.088	0.000	0.000	0.000	0.000
282	A	295	VAL	0	-0.007	-0.004	22.660	0.005	0.005	0.000	0.000	0.000	0.000
283	A	296	LEU	0	0.053	0.011	19.416	0.009	0.009	0.000	0.000	0.000	0.000
284	A	297	LYS	1	0.919	0.972	23.160	-0.119	-0.119	0.000	0.000	0.000	0.000
285	A	298	LYS	1	0.854	0.923	26.313	-0.153	-0.153	0.000	0.000	0.000	0.000
286	A	299	LEU	0	-0.010	-0.005	20.650	0.002	0.002	0.000	0.000	0.000	0.000
287	A	300	GLY	0	0.021	0.022	22.347	0.021	0.021	0.000	0.000	0.000	0.000
288	A	301	VAL	0	0.019	0.036	20.293	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	302	LYS	1	0.803	0.882	23.106	-0.177	-0.177	0.000	0.000	0.000	0.000
290	A	303	LYS	1	0.960	0.982	25.073	-0.162	-0.162	0.000	0.000	0.000	0.000
291	A	304	ALA	0	0.044	0.030	22.766	-0.013	-0.013	0.000	0.000	0.000	0.000
292	A	305	PHE	0	-0.078	-0.041	23.541	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	306	GLY	0	-0.047	-0.025	27.689	-0.009	-0.009	0.000	0.000	0.000	0.000
294	A	307	ASP	-1	-0.833	-0.923	30.167	0.076	0.076	0.000	0.000	0.000	0.000
295	A	308	GLU	-1	-1.027	-1.013	29.570	0.113	0.113	0.000	0.000	0.000	0.000
296	A	309	ALA	0	-0.054	-0.008	26.721	0.007	0.007	0.000	0.000	0.000	0.000
297	A	310	ASP	-1	-0.829	-0.920	24.832	0.086	0.086	0.000	0.000	0.000	0.000
298	A	311	LEU	0	0.015	-0.012	23.117	0.015	0.015	0.000	0.000	0.000	0.000
299	A	312	SER	0	0.017	0.003	24.351	-0.010	-0.010	0.000	0.000	0.000	0.000
300	A	313	GLY	0	-0.040	-0.018	21.417	-0.013	-0.013	0.000	0.000	0.000	0.000
301	A	314	ILE	0	-0.043	-0.015	21.283	-0.011	-0.011	0.000	0.000	0.000	0.000
302	A	315	ALA	0	-0.009	-0.019	23.327	-0.015	-0.015	0.000	0.000	0.000	0.000
303	A	316	GLY	0	0.002	0.022	27.058	0.008	0.008	0.000	0.000	0.000	0.000
304	A	317	GLU	-1	-0.910	-0.966	28.795	0.033	0.033	0.000	0.000	0.000	0.000
305	A	318	LYS	1	0.932	0.956	28.540	-0.089	-0.089	0.000	0.000	0.000	0.000
306	A	319	GLY	0	-0.032	-0.010	29.371	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	320	ASP	-1	-0.842	-0.896	30.750	0.042	0.042	0.000	0.000	0.000	0.000
308	A	321	LEU	0	-0.075	-0.048	27.164	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	322	VAL	0	-0.003	-0.004	27.425	0.006	0.006	0.000	0.000	0.000	0.000
310	A	323	ILE	0	-0.011	-0.012	21.636	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	324	SER	0	-0.075	-0.033	26.185	0.000	0.000	0.000	0.000	0.000	0.000
312	A	325	ASN	0	0.007	-0.012	27.592	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	326	ILE	0	0.015	0.004	21.755	0.002	0.002	0.000	0.000	0.000	0.000
314	A	327	VAL	0	0.004	0.016	24.865	0.005	0.005	0.000	0.000	0.000	0.000
315	A	328	GLN	0	0.003	-0.009	19.781	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	329	LYS	1	0.884	0.953	24.147	-0.034	-0.034	0.000	0.000	0.000	0.000
317	A	330	SER	0	0.004	0.006	23.315	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	331	PHE	0	0.003	0.005	25.224	0.004	0.004	0.000	0.000	0.000	0.000
319	A	332	ILE	0	-0.006	-0.002	24.426	-0.003	-0.003	0.000	0.000	0.000	0.000
320	A	333	ASP	-1	-0.885	-0.953	27.082	0.005	0.005	0.000	0.000	0.000	0.000
321	A	334	VAL	0	-0.016	0.002	27.603	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	335	SER	0	0.009	-0.012	30.061	0.001	0.001	0.000	0.000	0.000	0.000
323	A	336	GLU	-1	-0.726	-0.890	31.496	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	337	GLU	-1	-0.904	-0.964	30.510	-0.047	-0.047	0.000	0.000	0.000	0.000
325	A	338	GLY	0	0.018	0.004	27.487	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	339	VAL	0	-0.064	-0.023	23.593	0.009	0.009	0.000	0.000	0.000	0.000
327	A	340	GLU	-1	-0.824	-0.924	26.079	-0.029	-0.029	0.000	0.000	0.000	0.000
328	A	341	ALA	0	-0.057	-0.024	28.056	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	342	ALA	0	0.012	0.005	29.668	0.005	0.005	0.000	0.000	0.000	0.000
330	A	343	ALA	0	0.000	-0.005	33.026	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	344	ALA	0	0.029	0.021	33.788	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	345	THR	0	-0.033	-0.040	35.870	0.004	0.004	0.000	0.000	0.000	0.000
333	A	346	TYR	0	-0.019	-0.003	32.234	-0.005	-0.005	0.000	0.000	0.000	0.000
334	A	347	ILE	0	-0.013	-0.001	37.703	0.004	0.004	0.000	0.000	0.000	0.000
335	A	348	PRO	0	0.003	0.018	37.132	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	349	VAL	0	0.018	0.008	38.726	0.001	0.001	0.000	0.000	0.000	0.000
337	A	359	SER	0	-0.011	-0.019	42.052	0.000	0.000	0.000	0.000	0.000	0.000
338	A	360	PRO	0	-0.009	0.005	37.735	0.002	0.002	0.000	0.000	0.000	0.000
339	A	361	LYS	1	0.921	0.975	34.465	-0.032	-0.032	0.000	0.000	0.000	0.000
340	A	362	GLN	0	0.022	0.009	36.905	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	363	PHE	0	-0.012	-0.023	29.862	0.005	0.005	0.000	0.000	0.000	0.000
342	A	364	ILE	0	0.032	0.010	34.868	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	365	VAL	0	-0.041	-0.014	32.042	0.004	0.004	0.000	0.000	0.000	0.000
344	A	366	ASP	-1	-0.810	-0.897	35.241	0.034	0.034	0.000	0.000	0.000	0.000
345	A	367	HIS	1	0.805	0.897	36.121	-0.051	-0.051	0.000	0.000	0.000	0.000
346	A	368	PRO	0	-0.035	-0.015	34.830	0.001	0.001	0.000	0.000	0.000	0.000
347	A	369	PHE	0	-0.048	-0.004	29.179	0.003	0.003	0.000	0.000	0.000	0.000
348	A	370	ILE	0	0.005	0.005	25.122	0.002	0.002	0.000	0.000	0.000	0.000
349	A	371	PHE	0	-0.004	-0.004	24.022	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	372	TYR	0	0.012	-0.017	18.793	0.015	0.015	0.000	0.000	0.000	0.000
351	A	373	ILE	0	0.027	0.036	17.841	-0.010	-0.010	0.000	0.000	0.000	0.000
352	A	374	LYS	1	0.909	0.963	15.353	-0.090	-0.090	0.000	0.000	0.000	0.000
353	A	375	VAL	0	0.056	0.014	11.983	-0.043	-0.043	0.000	0.000	0.000	0.000
354	A	376	LYS	1	0.955	0.983	10.031	0.509	0.509	0.000	0.000	0.000	0.000
355	A	377	GLY	0	-0.008	0.004	10.197	0.033	0.033	0.000	0.000	0.000	0.000
356	A	378	MET	0	-0.016	0.010	9.328	0.147	0.147	0.000	0.000	0.000	0.000
357	A	379	ILE	0	-0.027	-0.007	11.687	-0.081	-0.081	0.000	0.000	0.000	0.000
358	A	380	LEU	0	0.003	-0.004	12.647	0.037	0.037	0.000	0.000	0.000	0.000
359	A	381	PHE	0	0.012	0.007	15.738	0.006	0.006	0.000	0.000	0.000	0.000
360	A	382	ALA	0	0.007	-0.007	19.424	0.004	0.004	0.000	0.000	0.000	0.000
361	A	383	GLY	0	0.016	0.013	21.839	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	384	ARG	1	0.834	0.932	25.594	-0.084	-0.084	0.000	0.000	0.000	0.000
363	A	385	VAL	0	0.032	0.020	29.020	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	386	THR	0	-0.009	-0.025	32.281	0.001	0.001	0.000	0.000	0.000	0.000
365	A	387	THR	0	-0.009	-0.015	35.487	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	388	LEU	0	0.061	0.041	34.884	0.001	0.001	0.000	0.000	0.000	0.000
367	A	389	ASN	0	0.007	0.010	38.555	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:14:GLY)