FMO DATABASE

FMODB ID: 6NMQZ

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	367
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6130639.746134
FMO2-HF: Nuclear repulsion	5988207.288322
FMO2-HF: Total energy	-142432.457812
FMO2-MP2: Total energy	-142855.717895

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.
7.719	-7.18	35.124	-11.295	-8.93	-0.019

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 : -0.014 / q_NPA : -0.026

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	0.022	-0.007	3.749	2.283	3.671	-0.004	-0.578	-0.806	0.002
4	A	17	GLU	-1	-0.939	-0.953	5.068	0.164	0.329	-0.001	-0.008	-0.156	0.000
5	A	18	ASP	-1	-0.847	-0.913	7.100	0.712	0.712	0.000	0.000	0.000	0.000
6	A	19	ALA	0	0.035	0.041	7.258	0.530	0.530	0.000	0.000	0.000	0.000
7	A	20	THR	0	-0.152	-0.102	2.689	-1.253	-1.037	1.672	-0.608	-1.281	0.006
8	A	21	LEU	0	0.045	0.042	5.038	-0.927	-0.901	-0.001	-0.005	-0.019	0.000
9	A	22	GLN	0	-0.126	-0.085	2.069	0.552	-2.460	7.322	-2.260	-2.051	-0.004
10	A	23	GLU	-1	-0.849	-0.945	5.918	1.842	1.842	0.000	0.000	0.000	0.000
11	A	24	PHE	0	0.033	0.019	4.948	-0.295	-0.295	0.000	0.000	0.000	0.000
12	A	25	PRO	0	0.026	-0.010	4.755	-0.390	-0.364	-0.001	-0.002	-0.022	0.000
13	A	26	ASN	0	-0.028	-0.010	7.824	-0.297	-0.297	0.000	0.000	0.000	0.000
14	A	27	ALA	0	0.054	0.040	9.657	-0.164	-0.164	0.000	0.000	0.000	0.000
15	A	28	VAL	0	0.026	0.014	10.203	-0.157	-0.157	0.000	0.000	0.000	0.000
16	A	29	ASN	0	0.019	0.005	12.273	-0.130	-0.130	0.000	0.000	0.000	0.000
17	A	30	SER	0	0.003	0.006	14.210	-0.067	-0.067	0.000	0.000	0.000	0.000
18	A	31	PHE	0	0.007	0.000	15.223	-0.065	-0.065	0.000	0.000	0.000	0.000
19	A	32	THR	0	0.004	-0.011	15.872	-0.064	-0.064	0.000	0.000	0.000	0.000
20	A	33	PRO	0	-0.036	-0.010	18.279	-0.036	-0.036	0.000	0.000	0.000	0.000
21	A	34	SER	0	-0.042	-0.016	20.026	-0.030	-0.030	0.000	0.000	0.000	0.000
22	A	35	VAL	0	0.015	0.007	19.428	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	36	TYR	0	-0.040	-0.041	22.202	-0.020	-0.020	0.000	0.000	0.000	0.000
24	A	37	LYS	1	0.849	0.916	24.285	-0.155	-0.155	0.000	0.000	0.000	0.000
25	A	38	GLU	-1	-0.785	-0.879	25.532	0.128	0.128	0.000	0.000	0.000	0.000
26	A	39	VAL	0	0.034	0.014	24.962	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	40	LEU	0	-0.038	-0.016	27.709	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	41	LYS	1	0.739	0.863	29.391	-0.136	-0.136	0.000	0.000	0.000	0.000
29	A	42	THR	0	-0.022	-0.007	30.328	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	43	GLU	-1	-0.868	-0.912	30.551	0.056	0.056	0.000	0.000	0.000	0.000
31	A	44	LYS	1	0.841	0.895	32.826	-0.057	-0.057	0.000	0.000	0.000	0.000
32	A	45	ALA	0	-0.012	-0.005	34.568	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	46	ASN	0	0.021	0.012	31.853	0.008	0.008	0.000	0.000	0.000	0.000
34	A	47	PHE	0	0.001	0.001	25.602	0.001	0.001	0.000	0.000	0.000	0.000
35	A	48	LEU	0	-0.002	0.007	23.416	0.002	0.002	0.000	0.000	0.000	0.000
36	A	49	VAL	0	0.004	-0.002	21.437	0.001	0.001	0.000	0.000	0.000	0.000
37	A	50	SER	0	0.011	-0.011	17.371	0.009	0.009	0.000	0.000	0.000	0.000
38	A	51	PRO	0	0.001	-0.004	16.743	0.005	0.005	0.000	0.000	0.000	0.000
39	A	52	PHE	0	0.074	0.032	9.723	0.017	0.017	0.000	0.000	0.000	0.000
40	A	53	SER	0	0.057	0.038	13.638	0.023	0.023	0.000	0.000	0.000	0.000
41	A	54	ALA	0	0.044	0.027	15.593	0.002	0.002	0.000	0.000	0.000	0.000
42	A	55	ALA	0	-0.032	-0.011	12.922	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	56	THR	0	-0.025	-0.021	10.172	0.018	0.018	0.000	0.000	0.000	0.000
44	A	57	LEU	0	0.007	0.014	12.516	-0.026	-0.026	0.000	0.000	0.000	0.000
45	A	58	LEU	0	-0.020	-0.020	15.861	-0.018	-0.018	0.000	0.000	0.000	0.000
46	A	59	ALA	0	0.019	0.010	11.119	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	60	LEU	0	0.034	0.034	13.243	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	61	ALA	0	0.028	0.014	14.816	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	62	GLN	0	-0.016	0.002	13.352	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	63	SER	0	-0.051	-0.031	13.863	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	64	GLY	0	0.021	0.013	15.649	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	65	CYS	0	-0.120	-0.042	18.782	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	66	ARG	1	0.930	0.964	19.070	-0.076	-0.076	0.000	0.000	0.000	0.000
54	A	67	GLY	0	0.042	0.011	21.849	0.002	0.002	0.000	0.000	0.000	0.000
55	A	68	ASP	-1	-0.858	-0.938	21.575	0.163	0.163	0.000	0.000	0.000	0.000
56	A	69	THR	0	-0.037	-0.018	22.044	0.013	0.013	0.000	0.000	0.000	0.000
57	A	70	ALA	0	0.014	0.000	17.735	0.015	0.015	0.000	0.000	0.000	0.000
58	A	71	GLU	-1	-0.801	-0.873	17.502	0.367	0.367	0.000	0.000	0.000	0.000
59	A	72	GLU	-1	-0.743	-0.869	18.330	0.209	0.209	0.000	0.000	0.000	0.000
60	A	73	ILE	0	-0.052	-0.030	15.919	0.029	0.029	0.000	0.000	0.000	0.000
61	A	74	ARG	1	0.829	0.903	12.832	-0.418	-0.418	0.000	0.000	0.000	0.000
62	A	75	GLN	0	-0.013	-0.001	14.698	0.057	0.057	0.000	0.000	0.000	0.000
63	A	76	VAL	0	-0.037	-0.024	17.237	0.019	0.019	0.000	0.000	0.000	0.000
64	A	77	LEU	0	-0.108	-0.041	12.675	0.003	0.003	0.000	0.000	0.000	0.000
65	A	78	HIS	0	-0.025	-0.017	12.851	0.112	0.112	0.000	0.000	0.000	0.000
66	A	79	PHE	0	-0.033	0.004	6.014	0.084	0.084	0.000	0.000	0.000	0.000
67	A	80	VAL	0	0.022	0.009	6.798	-0.163	-0.163	0.000	0.000	0.000	0.000
68	A	81	GLY	0	-0.017	-0.016	9.969	-0.111	-0.111	0.000	0.000	0.000	0.000
69	A	82	ASP	-1	-0.815	-0.925	9.894	0.154	0.154	0.000	0.000	0.000	0.000
70	A	83	ARG	1	0.844	0.893	9.397	-0.155	-0.155	0.000	0.000	0.000	0.000
71	A	84	GLU	-1	-0.813	-0.902	9.094	-0.319	-0.319	0.000	0.000	0.000	0.000
72	A	85	LYS	1	0.784	0.879	5.591	-0.493	-0.493	0.000	0.000	0.000	0.000
73	A	86	ALA	0	0.004	0.008	4.649	0.319	0.378	-0.001	-0.006	-0.052	0.000
74	A	87	GLU	-1	-0.832	-0.913	6.000	0.285	0.285	0.000	0.000	0.000	0.000
75	A	88	GLY	0	0.035	0.016	4.712	-0.136	-0.054	-0.001	-0.023	-0.058	0.000
76	A	89	ALA	0	-0.031	-0.030	1.725	0.887	-3.705	23.018	-16.173	-2.253	-0.006
77	A	90	VAL	0	-0.038	-0.028	2.465	9.086	-1.257	-0.082	10.961	-0.536	-0.010
78	A	91	LYS	1	0.891	0.949	5.628	0.343	0.343	0.000	0.000	0.000	0.000
79	A	92	GLU	-1	-0.803	-0.886	2.140	-5.635	-4.648	3.203	-2.524	-1.666	-0.007
80	A	93	VAL	0	-0.007	-0.004	4.040	-0.082	0.017	0.000	-0.069	-0.030	0.000
81	A	94	LEU	0	0.005	-0.001	6.315	-0.067	-0.067	0.000	0.000	0.000	0.000
82	A	95	SER	0	-0.067	-0.025	6.899	-0.059	-0.059	0.000	0.000	0.000	0.000
83	A	96	LYS	1	0.862	0.925	4.893	1.998	1.998	0.000	0.000	0.000	0.000
84	A	97	LEU	0	-0.127	-0.052	9.928	0.068	0.068	0.000	0.000	0.000	0.000
85	A	98	THR	0	-0.006	0.005	12.520	0.046	0.046	0.000	0.000	0.000	0.000
86	A	99	ASN	0	-0.020	-0.022	14.236	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.906	-0.949	16.644	-0.204	-0.204	0.000	0.000	0.000	0.000
88	A	101	GLU	-1	-0.932	-0.980	19.663	-0.090	-0.090	0.000	0.000	0.000	0.000
89	A	102	TYR	0	-0.085	-0.043	13.799	0.008	0.008	0.000	0.000	0.000	0.000
90	A	103	THR	0	0.007	0.006	18.019	-0.031	-0.031	0.000	0.000	0.000	0.000
91	A	104	LEU	0	-0.043	-0.018	14.669	0.029	0.029	0.000	0.000	0.000	0.000
92	A	105	HIS	0	0.002	0.011	17.659	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	106	THR	0	-0.024	-0.037	16.173	0.014	0.014	0.000	0.000	0.000	0.000
94	A	107	ALA	0	0.053	0.044	19.288	-0.015	-0.015	0.000	0.000	0.000	0.000
95	A	108	ASN	0	-0.005	0.000	16.352	0.008	0.008	0.000	0.000	0.000	0.000
96	A	109	LYS	1	0.818	0.909	19.977	0.004	0.004	0.000	0.000	0.000	0.000
97	A	110	ILE	0	-0.045	-0.008	18.760	0.016	0.016	0.000	0.000	0.000	0.000
98	A	111	TYR	0	0.039	0.017	22.901	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	112	VAL	0	0.012	-0.012	25.433	0.010	0.010	0.000	0.000	0.000	0.000
100	A	113	LYS	1	0.984	0.995	28.206	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	114	THR	0	-0.007	-0.017	31.744	0.000	0.000	0.000	0.000	0.000	0.000
102	A	115	ASN	0	-0.074	-0.032	33.726	0.000	0.000	0.000	0.000	0.000	0.000
103	A	116	PHE	0	0.022	0.011	30.533	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	117	SER	0	0.026	0.016	29.834	0.002	0.002	0.000	0.000	0.000	0.000
105	A	118	VAL	0	-0.028	-0.013	23.925	0.003	0.003	0.000	0.000	0.000	0.000
106	A	119	ARG	1	0.849	0.925	23.794	-0.027	-0.027	0.000	0.000	0.000	0.000
107	A	120	GLU	-1	-0.866	-0.935	23.334	-0.060	-0.060	0.000	0.000	0.000	0.000
108	A	121	GLU	-1	-0.975	-0.987	19.555	-0.042	-0.042	0.000	0.000	0.000	0.000
109	A	122	PHE	0	-0.002	-0.016	18.227	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	123	GLN	0	-0.030	-0.043	18.894	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	124	LYS	1	0.918	0.985	17.552	0.177	0.177	0.000	0.000	0.000	0.000
112	A	125	ILE	0	0.023	0.018	12.817	-0.029	-0.029	0.000	0.000	0.000	0.000
113	A	126	ALA	0	-0.016	-0.006	14.178	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	127	VAL	0	0.016	0.014	15.141	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	128	GLU	-1	-0.899	-0.954	13.470	-0.272	-0.272	0.000	0.000	0.000	0.000
116	A	129	VAL	0	-0.053	-0.020	8.817	-0.111	-0.111	0.000	0.000	0.000	0.000
117	A	130	TYR	0	0.008	-0.014	9.871	0.062	0.062	0.000	0.000	0.000	0.000
118	A	131	GLY	0	-0.004	0.021	12.132	0.029	0.029	0.000	0.000	0.000	0.000
119	A	132	ALA	0	-0.033	-0.023	14.147	0.026	0.026	0.000	0.000	0.000	0.000
120	A	133	GLN	0	0.038	0.012	17.321	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	134	SER	0	-0.011	-0.020	20.225	0.019	0.019	0.000	0.000	0.000	0.000
122	A	135	GLU	-1	-0.783	-0.873	22.842	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	136	ASN	0	-0.015	-0.007	26.580	0.004	0.004	0.000	0.000	0.000	0.000
124	A	137	VAL	0	0.006	-0.007	29.832	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	138	ASP	-1	-0.805	-0.873	32.347	0.015	0.015	0.000	0.000	0.000	0.000
126	A	139	PHE	0	-0.023	-0.038	29.478	0.000	0.000	0.000	0.000	0.000	0.000
127	A	140	SER	0	-0.084	-0.050	35.721	0.003	0.003	0.000	0.000	0.000	0.000
128	A	141	GLU	-1	-0.906	-0.946	39.455	0.011	0.011	0.000	0.000	0.000	0.000
129	A	142	LYS	1	0.861	0.920	38.053	-0.029	-0.029	0.000	0.000	0.000	0.000
130	A	143	ASN	0	-0.007	-0.034	37.480	0.001	0.001	0.000	0.000	0.000	0.000
131	A	144	ASP	-1	-0.857	-0.917	38.271	0.002	0.002	0.000	0.000	0.000	0.000
132	A	145	ALA	0	-0.004	0.013	34.230	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	146	ALA	0	0.026	-0.003	33.623	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	147	LYS	1	0.922	0.967	33.528	0.001	0.001	0.000	0.000	0.000	0.000
135	A	148	LEU	0	0.004	0.018	30.973	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	149	MET	0	-0.008	-0.013	28.601	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	150	ASN	0	-0.012	-0.011	29.228	0.001	0.001	0.000	0.000	0.000	0.000
138	A	151	ALA	0	0.004	0.016	30.898	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	152	TRP	0	0.038	0.028	21.744	0.001	0.001	0.000	0.000	0.000	0.000
140	A	153	VAL	0	0.015	-0.012	25.600	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	154	GLU	-1	-0.866	-0.893	27.067	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	155	GLU	-1	-0.886	-0.920	27.189	-0.047	-0.047	0.000	0.000	0.000	0.000
143	A	156	GLN	0	-0.077	-0.057	22.679	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	157	THR	0	-0.063	-0.043	23.819	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	158	GLN	0	0.025	0.017	25.132	0.005	0.005	0.000	0.000	0.000	0.000
146	A	159	HIS	0	-0.072	-0.063	28.904	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	160	LYS	1	0.830	0.929	27.973	0.030	0.030	0.000	0.000	0.000	0.000
148	A	161	ILE	0	-0.041	-0.012	25.075	0.007	0.007	0.000	0.000	0.000	0.000
149	A	162	GLN	0	0.012	0.001	29.312	0.000	0.000	0.000	0.000	0.000	0.000
150	A	163	ASN	0	-0.062	-0.044	32.192	0.003	0.003	0.000	0.000	0.000	0.000
151	A	164	LEU	0	0.000	0.018	25.695	0.004	0.004	0.000	0.000	0.000	0.000
152	A	165	VAL	0	-0.021	-0.029	29.621	0.007	0.007	0.000	0.000	0.000	0.000
153	A	166	ASP	-1	-0.815	-0.907	31.803	0.029	0.029	0.000	0.000	0.000	0.000
154	A	167	PRO	0	0.021	-0.013	35.116	0.003	0.003	0.000	0.000	0.000	0.000
155	A	168	GLU	-1	-0.860	-0.908	36.927	0.029	0.029	0.000	0.000	0.000	0.000
156	A	169	ILE	0	-0.107	-0.048	30.964	0.003	0.003	0.000	0.000	0.000	0.000
157	A	170	LEU	0	-0.060	-0.021	32.412	0.004	0.004	0.000	0.000	0.000	0.000
158	A	171	ASN	0	0.023	-0.005	35.564	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	172	ASN	0	0.053	0.025	36.881	0.000	0.000	0.000	0.000	0.000	0.000
160	A	173	LEU	0	-0.035	-0.017	35.622	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	174	THR	0	-0.031	0.006	31.489	0.004	0.004	0.000	0.000	0.000	0.000
162	A	175	ARG	1	0.921	0.957	30.216	-0.060	-0.060	0.000	0.000	0.000	0.000
163	A	176	VAL	0	0.059	0.027	24.155	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	177	VAL	0	-0.010	0.007	26.696	0.009	0.009	0.000	0.000	0.000	0.000
165	A	178	LEU	0	-0.031	-0.008	19.977	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	179	ILE	0	0.014	0.007	23.137	0.004	0.004	0.000	0.000	0.000	0.000
167	A	180	ASN	0	-0.005	-0.026	18.577	0.018	0.018	0.000	0.000	0.000	0.000
168	A	181	ALA	0	0.051	0.037	21.744	0.008	0.008	0.000	0.000	0.000	0.000
169	A	182	LEU	0	-0.024	-0.016	17.796	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	183	TYR	0	-0.005	-0.024	21.295	0.009	0.009	0.000	0.000	0.000	0.000
171	A	184	PHE	0	-0.009	-0.004	17.039	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	185	ASN	0	-0.017	0.004	21.210	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	186	ALA	0	0.036	0.018	21.357	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	187	LYS	1	0.919	0.946	23.287	0.056	0.056	0.000	0.000	0.000	0.000
175	A	188	TRP	0	-0.012	0.001	24.721	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	189	LEU	0	-0.034	-0.018	24.141	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	190	VAL	0	-0.037	-0.021	26.585	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	191	PRO	0	0.008	0.014	30.069	0.005	0.005	0.000	0.000	0.000	0.000
179	A	192	PHE	0	0.023	0.005	30.460	0.002	0.002	0.000	0.000	0.000	0.000
180	A	193	PRO	0	0.008	0.007	34.628	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	194	PRO	0	0.018	0.000	37.553	0.003	0.003	0.000	0.000	0.000	0.000
182	A	195	PHE	0	-0.014	-0.010	39.599	0.002	0.002	0.000	0.000	0.000	0.000
183	A	196	HIS	0	0.008	0.004	40.678	0.001	0.001	0.000	0.000	0.000	0.000
184	A	197	THR	0	-0.073	-0.050	38.629	0.003	0.003	0.000	0.000	0.000	0.000
185	A	198	ARG	1	0.936	0.981	41.135	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	199	LYS	1	0.834	0.900	42.376	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	200	SER	0	-0.010	-0.004	42.088	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	201	ASP	-1	-0.869	-0.941	43.148	0.021	0.021	0.000	0.000	0.000	0.000
189	A	202	PHE	0	-0.026	-0.005	35.868	0.001	0.001	0.000	0.000	0.000	0.000
190	A	203	HIS	0	0.018	-0.009	41.061	0.000	0.000	0.000	0.000	0.000	0.000
191	A	204	LYS	1	0.814	0.889	39.823	-0.029	-0.029	0.000	0.000	0.000	0.000
192	A	205	SER	0	-0.060	-0.032	40.455	0.003	0.003	0.000	0.000	0.000	0.000
193	A	206	ALA	0	0.000	-0.012	42.685	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	207	LYS	1	0.920	0.958	45.593	-0.032	-0.032	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.883	-0.917	44.364	0.031	0.031	0.000	0.000	0.000	0.000
196	A	209	VAL	0	0.062	0.032	44.848	0.002	0.002	0.000	0.000	0.000	0.000
197	A	210	VAL	0	-0.053	-0.020	42.279	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	211	GLN	0	0.025	0.018	44.287	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	212	VAL	0	-0.008	-0.009	39.255	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	213	ASP	-1	-0.831	-0.900	39.423	0.008	0.008	0.000	0.000	0.000	0.000
201	A	214	THR	0	-0.041	-0.019	37.773	0.003	0.003	0.000	0.000	0.000	0.000
202	A	215	MET	0	-0.035	0.009	32.289	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	216	TYR	0	-0.009	-0.034	36.852	0.004	0.004	0.000	0.000	0.000	0.000
204	A	217	LEU	0	-0.002	-0.002	32.356	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	218	ASP	-1	-0.897	-0.935	35.982	0.009	0.009	0.000	0.000	0.000	0.000
206	A	219	GLU	-1	-0.933	-0.983	36.906	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	220	GLN	0	-0.007	0.009	31.855	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	221	TYR	0	0.019	0.004	30.350	0.005	0.005	0.000	0.000	0.000	0.000
209	A	222	PHE	0	0.013	0.002	27.546	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	223	ASN	0	-0.026	-0.023	21.972	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	224	TYR	0	-0.033	-0.042	26.018	0.002	0.002	0.000	0.000	0.000	0.000
212	A	225	TYR	0	-0.010	-0.017	26.524	0.001	0.001	0.000	0.000	0.000	0.000
213	A	226	GLU	-1	-0.718	-0.830	28.574	0.046	0.046	0.000	0.000	0.000	0.000
214	A	227	CYS	0	-0.043	-0.005	27.697	0.005	0.005	0.000	0.000	0.000	0.000
215	A	228	HIS	0	0.078	0.022	30.216	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	229	HIS	0	-0.021	-0.007	29.441	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	230	LEU	0	-0.049	-0.053	26.930	0.001	0.001	0.000	0.000	0.000	0.000
218	A	231	ASP	-1	-0.869	-0.896	31.591	0.060	0.060	0.000	0.000	0.000	0.000
219	A	232	ALA	0	0.010	0.002	30.641	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	233	LYS	1	0.872	0.955	31.031	-0.041	-0.041	0.000	0.000	0.000	0.000
221	A	234	LEU	0	-0.048	-0.024	24.396	0.003	0.003	0.000	0.000	0.000	0.000
222	A	235	LEU	0	0.007	0.010	27.203	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	236	GLU	-1	-0.806	-0.876	19.794	0.059	0.059	0.000	0.000	0.000	0.000
224	A	237	LEU	0	-0.005	0.008	24.390	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	238	PRO	0	0.007	-0.002	22.433	0.001	0.001	0.000	0.000	0.000	0.000
226	A	239	PHE	0	0.017	0.000	20.459	0.001	0.001	0.000	0.000	0.000	0.000
227	A	240	LYS	1	0.888	0.933	21.591	0.054	0.054	0.000	0.000	0.000	0.000
228	A	241	GLY	0	0.077	0.035	19.151	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	242	GLY	0	-0.064	-0.030	16.941	-0.027	-0.027	0.000	0.000	0.000	0.000
230	A	243	ALA	0	-0.016	0.006	16.885	0.018	0.018	0.000	0.000	0.000	0.000
231	A	244	SER	0	-0.050	-0.043	17.812	0.003	0.003	0.000	0.000	0.000	0.000
232	A	245	LEU	0	0.036	0.020	19.997	0.012	0.012	0.000	0.000	0.000	0.000
233	A	246	THR	0	-0.037	-0.023	21.252	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	247	ILE	0	-0.017	0.006	23.499	0.007	0.007	0.000	0.000	0.000	0.000
235	A	248	VAL	0	-0.005	-0.020	25.144	0.002	0.002	0.000	0.000	0.000	0.000
236	A	249	LEU	0	0.004	0.004	27.904	0.000	0.000	0.000	0.000	0.000	0.000
237	A	250	SER	0	0.010	0.001	31.682	0.001	0.001	0.000	0.000	0.000	0.000
238	A	251	ASN	0	-0.035	-0.036	33.964	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	252	GLN	0	0.011	0.018	36.862	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	253	ILE	0	0.029	0.017	37.987	0.003	0.003	0.000	0.000	0.000	0.000
241	A	254	GLU	-1	-0.811	-0.908	38.759	0.047	0.047	0.000	0.000	0.000	0.000
242	A	255	GLY	0	-0.032	-0.012	36.515	0.003	0.003	0.000	0.000	0.000	0.000
243	A	256	LEU	0	0.047	0.026	30.885	0.006	0.006	0.000	0.000	0.000	0.000
244	A	257	VAL	0	0.113	0.044	32.657	0.008	0.008	0.000	0.000	0.000	0.000
245	A	258	SER	0	0.016	0.008	33.461	0.007	0.007	0.000	0.000	0.000	0.000
246	A	259	LEU	0	0.017	0.009	29.533	0.008	0.008	0.000	0.000	0.000	0.000
247	A	260	GLU	-1	-0.763	-0.849	29.028	0.104	0.104	0.000	0.000	0.000	0.000
248	A	261	SER	0	-0.085	-0.048	29.654	0.009	0.009	0.000	0.000	0.000	0.000
249	A	262	LYS	1	0.859	0.918	29.005	-0.092	-0.092	0.000	0.000	0.000	0.000
250	A	263	ILE	0	0.044	0.033	24.442	0.006	0.006	0.000	0.000	0.000	0.000
251	A	264	LYN	0	0.032	0.038	22.796	0.001	0.001	0.000	0.000	0.000	0.000
252	A	265	ARG	1	0.922	0.936	22.456	-0.146	-0.146	0.000	0.000	0.000	0.000
253	A	266	SER	0	-0.007	-0.001	23.906	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	267	PHE	0	0.014	0.002	19.351	-0.010	-0.010	0.000	0.000	0.000	0.000
255	A	268	LEU	0	-0.057	-0.004	19.154	0.015	0.015	0.000	0.000	0.000	0.000
256	A	269	PRO	0	0.023	0.012	16.290	-0.025	-0.025	0.000	0.000	0.000	0.000
257	A	270	HIS	0	0.025	0.012	19.105	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	271	ASN	0	-0.012	-0.003	21.618	0.001	0.001	0.000	0.000	0.000	0.000
259	A	272	LEU	0	-0.034	-0.015	21.683	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	273	THR	0	0.021	0.015	24.035	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	274	LYS	1	0.911	0.944	25.249	0.008	0.008	0.000	0.000	0.000	0.000
262	A	275	GLN	0	0.006	0.011	28.368	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	276	LEU	0	0.002	0.020	31.841	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	277	VAL	0	-0.062	-0.040	31.444	0.004	0.004	0.000	0.000	0.000	0.000
265	A	278	ASN	0	0.029	0.024	34.836	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	279	VAL	0	-0.046	-0.030	31.601	0.004	0.004	0.000	0.000	0.000	0.000
267	A	280	ALA	0	0.026	0.019	34.867	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	281	LEU	0	0.000	0.003	29.929	0.005	0.005	0.000	0.000	0.000	0.000
269	A	282	PRO	0	0.052	0.024	34.266	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	283	LYS	1	0.836	0.911	33.622	0.000	0.000	0.000	0.000	0.000	0.000
271	A	284	PHE	0	-0.030	-0.027	27.958	0.003	0.003	0.000	0.000	0.000	0.000
272	A	285	LYS	1	0.914	0.956	31.354	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	286	ILE	0	-0.080	-0.032	28.482	0.003	0.003	0.000	0.000	0.000	0.000
274	A	287	GLU	-1	-0.857	-0.928	29.343	0.022	0.022	0.000	0.000	0.000	0.000
275	A	288	SER	0	-0.038	-0.018	27.370	0.005	0.005	0.000	0.000	0.000	0.000
276	A	289	THR	0	0.039	0.009	28.018	-0.004	-0.004	0.000	0.000	0.000	0.000
277	A	290	VAL	0	-0.012	-0.009	24.808	0.002	0.002	0.000	0.000	0.000	0.000
278	A	291	ASP	-1	-0.789	-0.872	26.135	0.098	0.098	0.000	0.000	0.000	0.000
279	A	292	PHE	0	0.072	-0.007	20.206	0.009	0.009	0.000	0.000	0.000	0.000
280	A	293	LYS	1	0.860	0.956	23.883	-0.074	-0.074	0.000	0.000	0.000	0.000
281	A	294	LYS	1	0.870	0.915	25.931	-0.082	-0.082	0.000	0.000	0.000	0.000
282	A	295	VAL	0	-0.011	-0.005	22.646	0.005	0.005	0.000	0.000	0.000	0.000
283	A	296	LEU	0	0.039	0.004	19.184	0.009	0.009	0.000	0.000	0.000	0.000
284	A	297	LYS	1	0.923	0.979	23.135	-0.108	-0.108	0.000	0.000	0.000	0.000
285	A	298	LYS	1	0.856	0.930	26.291	-0.144	-0.144	0.000	0.000	0.000	0.000
286	A	299	LEU	0	-0.027	-0.019	20.614	0.002	0.002	0.000	0.000	0.000	0.000
287	A	300	GLY	0	0.008	0.012	22.326	0.019	0.019	0.000	0.000	0.000	0.000
288	A	301	VAL	0	0.012	0.031	20.247	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	302	LYS	1	0.825	0.891	23.093	-0.167	-0.167	0.000	0.000	0.000	0.000
290	A	303	LYS	1	0.915	0.946	25.057	-0.140	-0.140	0.000	0.000	0.000	0.000
291	A	304	ALA	0	0.030	0.025	22.755	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	305	PHE	0	-0.073	-0.047	23.449	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	306	GLY	0	-0.030	-0.012	27.680	-0.008	-0.008	0.000	0.000	0.000	0.000
294	A	307	ASP	-1	-0.846	-0.931	30.166	0.068	0.068	0.000	0.000	0.000	0.000
295	A	308	GLU	-1	-0.925	-0.951	29.502	0.105	0.105	0.000	0.000	0.000	0.000
296	A	309	ALA	0	-0.028	0.009	26.752	0.006	0.006	0.000	0.000	0.000	0.000
297	A	310	ASP	-1	-0.840	-0.936	24.844	0.073	0.073	0.000	0.000	0.000	0.000
298	A	311	LEU	0	0.024	-0.001	22.739	0.013	0.013	0.000	0.000	0.000	0.000
299	A	312	SER	0	0.021	0.009	24.359	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	313	GLY	0	-0.034	-0.015	21.436	-0.011	-0.011	0.000	0.000	0.000	0.000
301	A	314	ILE	0	-0.067	-0.025	21.263	-0.010	-0.010	0.000	0.000	0.000	0.000
302	A	315	ALA	0	-0.003	-0.018	23.338	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	316	GLY	0	-0.003	0.019	27.070	0.007	0.007	0.000	0.000	0.000	0.000
304	A	317	GLU	-1	-0.869	-0.949	28.811	0.025	0.025	0.000	0.000	0.000	0.000
305	A	318	LYS	1	0.863	0.923	27.985	-0.082	-0.082	0.000	0.000	0.000	0.000
306	A	319	GLY	0	-0.021	-0.005	29.381	-0.003	-0.003	0.000	0.000	0.000	0.000
307	A	320	ASP	-1	-0.840	-0.894	30.824	0.034	0.034	0.000	0.000	0.000	0.000
308	A	321	LEU	0	-0.080	-0.043	27.130	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	322	VAL	0	-0.005	-0.008	27.421	0.006	0.006	0.000	0.000	0.000	0.000
310	A	323	ILE	0	0.000	-0.005	21.746	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	324	SER	0	-0.052	-0.022	26.175	0.000	0.000	0.000	0.000	0.000	0.000
312	A	325	ASN	0	0.020	-0.003	27.581	0.000	0.000	0.000	0.000	0.000	0.000
313	A	326	ILE	0	0.022	0.013	21.604	0.002	0.002	0.000	0.000	0.000	0.000
314	A	327	VAL	0	0.004	0.012	24.827	0.005	0.005	0.000	0.000	0.000	0.000
315	A	328	GLN	0	0.005	-0.003	19.766	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	329	LYS	1	0.842	0.935	24.112	-0.029	-0.029	0.000	0.000	0.000	0.000
317	A	330	SER	0	0.012	0.013	23.346	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	331	PHE	0	-0.002	-0.006	25.239	0.003	0.003	0.000	0.000	0.000	0.000
319	A	332	ILE	0	0.005	0.004	24.397	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	333	ASP	-1	-0.809	-0.906	27.085	0.007	0.007	0.000	0.000	0.000	0.000
321	A	334	VAL	0	-0.030	-0.002	27.685	-0.006	-0.006	0.000	0.000	0.000	0.000
322	A	335	SER	0	0.023	-0.004	30.056	0.000	0.000	0.000	0.000	0.000	0.000
323	A	336	GLU	-1	-0.669	-0.835	31.484	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	337	GLU	-1	-0.822	-0.913	30.783	-0.042	-0.042	0.000	0.000	0.000	0.000
325	A	338	GLY	0	0.008	0.003	27.459	-0.007	-0.007	0.000	0.000	0.000	0.000
326	A	339	VAL	0	-0.055	-0.021	23.611	0.008	0.008	0.000	0.000	0.000	0.000
327	A	340	GLU	-1	-0.844	-0.922	26.077	-0.026	-0.026	0.000	0.000	0.000	0.000
328	A	341	ALA	0	-0.021	0.002	28.059	-0.009	-0.009	0.000	0.000	0.000	0.000
329	A	342	ALA	0	0.006	0.006	29.668	0.005	0.005	0.000	0.000	0.000	0.000
330	A	343	ALA	0	-0.010	-0.012	33.026	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	344	ALA	0	0.031	0.020	33.728	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	345	THR	0	-0.035	-0.037	35.866	0.003	0.003	0.000	0.000	0.000	0.000
333	A	346	TYR	0	-0.028	-0.003	31.904	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	347	ILE	0	-0.011	-0.005	37.674	0.003	0.003	0.000	0.000	0.000	0.000
335	A	348	PRO	0	-0.002	0.020	37.155	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	349	VAL	0	0.025	0.009	38.694	0.001	0.001	0.000	0.000	0.000	0.000
337	A	359	SER	0	-0.028	-0.023	42.224	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	360	PRO	0	0.004	0.010	37.614	0.002	0.002	0.000	0.000	0.000	0.000
339	A	361	LYS	1	0.813	0.906	34.248	-0.037	-0.037	0.000	0.000	0.000	0.000
340	A	362	GLN	0	0.048	0.023	36.893	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	363	PHE	0	-0.014	-0.029	29.917	0.004	0.004	0.000	0.000	0.000	0.000
342	A	364	ILE	0	0.027	0.012	34.862	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	365	VAL	0	-0.034	-0.011	31.990	0.004	0.004	0.000	0.000	0.000	0.000
344	A	366	ASP	-1	-0.792	-0.894	35.242	0.032	0.032	0.000	0.000	0.000	0.000
345	A	367	HIS	1	0.806	0.896	36.207	-0.047	-0.047	0.000	0.000	0.000	0.000
346	A	368	PRO	0	-0.033	-0.012	34.843	0.001	0.001	0.000	0.000	0.000	0.000
347	A	369	PHE	0	-0.049	-0.003	29.123	0.003	0.003	0.000	0.000	0.000	0.000
348	A	370	ILE	0	-0.003	0.000	25.124	0.001	0.001	0.000	0.000	0.000	0.000
349	A	371	PHE	0	0.000	-0.002	24.122	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	372	TYR	0	0.016	-0.012	19.227	0.012	0.012	0.000	0.000	0.000	0.000
351	A	373	ILE	0	0.013	0.028	17.877	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	374	LYS	1	0.843	0.924	15.341	-0.073	-0.073	0.000	0.000	0.000	0.000
353	A	375	VAL	0	0.035	0.001	12.081	-0.038	-0.038	0.000	0.000	0.000	0.000
354	A	376	LYS	1	0.940	0.980	10.124	0.368	0.368	0.000	0.000	0.000	0.000
355	A	377	GLY	0	0.005	0.011	10.183	0.027	0.027	0.000	0.000	0.000	0.000
356	A	378	MET	0	-0.019	0.012	9.227	0.130	0.130	0.000	0.000	0.000	0.000
357	A	379	ILE	0	-0.029	-0.009	11.691	-0.071	-0.071	0.000	0.000	0.000	0.000
358	A	380	LEU	0	0.008	0.002	12.756	0.032	0.032	0.000	0.000	0.000	0.000
359	A	381	PHE	0	0.003	0.001	15.748	0.005	0.005	0.000	0.000	0.000	0.000
360	A	382	ALA	0	0.002	-0.005	19.436	0.004	0.004	0.000	0.000	0.000	0.000
361	A	383	GLY	0	0.013	0.009	21.855	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	384	ARG	1	0.819	0.909	25.611	-0.079	-0.079	0.000	0.000	0.000	0.000
363	A	385	VAL	0	0.022	0.016	29.036	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	386	THR	0	-0.006	-0.020	32.294	0.001	0.001	0.000	0.000	0.000	0.000
365	A	387	THR	0	0.000	-0.010	35.503	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	388	LEU	0	0.045	0.041	34.889	0.000	0.000	0.000	0.000	0.000	0.000
367	A	389	ASN	0	0.010	0.011	38.564	-0.002	-0.002	0.000	0.000	0.000	0.000

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