FMO DATABASE

FMODB ID: Z6JQN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6136141.876124
FMO2-HF: Nuclear repulsion	5993708.148394
FMO2-HF: Total energy	-142433.72773
FMO2-MP2: Total energy	-142856.968086

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.
-10.709	-11.056	20.391	-10.685	-9.356	-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 : -0.032

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	0.024	-0.006	3.826	1.455	2.423	-0.008	-0.340	-0.619	0.001
4	A	17	GLU	-1	-0.908	-0.951	5.700	0.185	0.185	0.000	0.000	0.000	0.000
5	A	18	ASP	-1	-0.854	-0.920	7.668	0.765	0.765	0.000	0.000	0.000	0.000
6	A	19	ALA	0	0.011	0.016	7.550	0.626	0.626	0.000	0.000	0.000	0.000
7	A	20	THR	0	-0.077	-0.027	2.821	-0.938	0.215	0.419	-0.696	-0.877	0.004
8	A	21	LEU	0	-0.012	-0.001	5.171	-0.102	-0.062	-0.001	-0.003	-0.035	0.000
9	A	22	GLN	0	-0.125	-0.093	2.069	-4.002	-6.387	7.359	-2.868	-2.106	0.016
10	A	23	GLU	-1	-0.871	-0.948	6.050	1.770	1.770	0.000	0.000	0.000	0.000
11	A	24	PHE	0	0.031	0.022	5.357	-0.644	-0.644	0.000	0.000	0.000	0.000
12	A	25	PRO	0	0.053	0.002	5.618	-0.535	-0.535	0.000	0.000	0.000	0.000
13	A	26	ASN	0	-0.003	0.009	8.649	-0.462	-0.462	0.000	0.000	0.000	0.000
14	A	27	ALA	0	0.041	0.039	10.390	-0.228	-0.228	0.000	0.000	0.000	0.000
15	A	28	VAL	0	0.010	0.006	10.472	-0.207	-0.207	0.000	0.000	0.000	0.000
16	A	29	ASN	0	0.015	0.001	12.742	-0.186	-0.186	0.000	0.000	0.000	0.000
17	A	30	SER	0	-0.030	-0.019	14.768	-0.105	-0.105	0.000	0.000	0.000	0.000
18	A	31	PHE	0	0.013	-0.001	15.494	-0.087	-0.087	0.000	0.000	0.000	0.000
19	A	32	THR	0	0.004	-0.010	16.291	-0.084	-0.084	0.000	0.000	0.000	0.000
20	A	33	PRO	0	-0.040	-0.014	18.765	-0.049	-0.049	0.000	0.000	0.000	0.000
21	A	34	SER	0	-0.052	-0.021	20.144	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	35	VAL	0	0.019	0.007	19.563	-0.033	-0.033	0.000	0.000	0.000	0.000
23	A	36	TYR	0	-0.037	-0.040	22.433	-0.026	-0.026	0.000	0.000	0.000	0.000
24	A	37	LYS	1	0.868	0.921	24.608	-0.201	-0.201	0.000	0.000	0.000	0.000
25	A	38	GLU	-1	-0.768	-0.860	25.882	0.148	0.148	0.000	0.000	0.000	0.000
26	A	39	VAL	0	0.052	0.018	25.100	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	40	LEU	0	-0.039	-0.015	27.937	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	41	LYS	1	0.761	0.874	29.773	-0.161	-0.161	0.000	0.000	0.000	0.000
29	A	42	THR	0	-0.032	-0.014	30.301	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	43	GLU	-1	-0.852	-0.909	30.744	0.073	0.073	0.000	0.000	0.000	0.000
31	A	44	LYS	1	0.855	0.912	32.873	-0.072	-0.072	0.000	0.000	0.000	0.000
32	A	45	ALA	0	-0.009	-0.004	34.443	-0.003	-0.003	0.000	0.000	0.000	0.000
33	A	46	ASN	0	0.035	0.015	32.036	0.011	0.011	0.000	0.000	0.000	0.000
34	A	47	PHE	0	-0.015	0.001	25.797	-0.002	-0.002	0.000	0.000	0.000	0.000
35	A	48	LEU	0	0.001	0.004	23.176	0.008	0.008	0.000	0.000	0.000	0.000
36	A	49	VAL	0	0.007	0.002	21.343	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	50	SER	0	0.014	-0.005	17.150	0.016	0.016	0.000	0.000	0.000	0.000
38	A	51	PRO	0	-0.003	-0.011	16.906	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	52	PHE	0	0.076	0.034	9.533	0.008	0.008	0.000	0.000	0.000	0.000
40	A	53	SER	0	0.033	0.034	13.818	0.001	0.001	0.000	0.000	0.000	0.000
41	A	54	ALA	0	0.046	0.031	15.684	-0.017	-0.017	0.000	0.000	0.000	0.000
42	A	55	ALA	0	-0.006	0.001	13.038	-0.016	-0.016	0.000	0.000	0.000	0.000
43	A	56	THR	0	-0.041	-0.025	10.376	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	57	LEU	0	0.021	0.010	12.694	-0.045	-0.045	0.000	0.000	0.000	0.000
45	A	58	LEU	0	-0.017	-0.013	16.079	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	59	ALA	0	0.010	-0.002	11.141	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	60	LEU	0	0.017	0.022	13.278	-0.036	-0.036	0.000	0.000	0.000	0.000
48	A	61	ALA	0	0.029	0.012	14.899	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	62	GLN	0	-0.014	-0.006	13.014	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	63	SER	0	-0.028	-0.011	14.209	-0.020	-0.020	0.000	0.000	0.000	0.000
51	A	64	GLY	0	0.038	0.024	15.971	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	65	CYS	0	-0.132	-0.043	18.987	0.003	0.003	0.000	0.000	0.000	0.000
53	A	66	ARG	1	0.916	0.954	19.206	0.014	0.014	0.000	0.000	0.000	0.000
54	A	67	GLY	0	0.068	0.023	21.977	0.008	0.008	0.000	0.000	0.000	0.000
55	A	68	ASP	-1	-0.799	-0.900	21.554	0.112	0.112	0.000	0.000	0.000	0.000
56	A	69	THR	0	-0.055	-0.018	22.146	0.019	0.019	0.000	0.000	0.000	0.000
57	A	70	ALA	0	0.016	0.006	17.489	0.013	0.013	0.000	0.000	0.000	0.000
58	A	71	GLU	-1	-0.796	-0.856	17.469	0.273	0.273	0.000	0.000	0.000	0.000
59	A	72	GLU	-1	-0.761	-0.884	18.431	0.180	0.180	0.000	0.000	0.000	0.000
60	A	73	ILE	0	-0.028	-0.023	15.888	0.033	0.033	0.000	0.000	0.000	0.000
61	A	74	ARG	1	0.796	0.870	12.351	-0.309	-0.309	0.000	0.000	0.000	0.000
62	A	75	GLN	0	-0.020	-0.001	14.713	0.061	0.061	0.000	0.000	0.000	0.000
63	A	76	VAL	0	-0.055	-0.028	17.249	0.032	0.032	0.000	0.000	0.000	0.000
64	A	77	LEU	0	-0.067	-0.026	12.779	0.011	0.011	0.000	0.000	0.000	0.000
65	A	78	HIS	0	-0.054	-0.024	12.743	0.135	0.135	0.000	0.000	0.000	0.000
66	A	79	PHE	0	-0.011	0.011	6.047	0.081	0.081	0.000	0.000	0.000	0.000
67	A	80	VAL	0	0.029	0.012	6.407	-0.157	-0.157	0.000	0.000	0.000	0.000
68	A	81	GLY	0	-0.009	-0.015	9.656	-0.108	-0.108	0.000	0.000	0.000	0.000
69	A	82	ASP	-1	-0.849	-0.933	9.940	-0.198	-0.198	0.000	0.000	0.000	0.000
70	A	83	ARG	1	0.866	0.915	9.384	-0.028	-0.028	0.000	0.000	0.000	0.000
71	A	84	GLU	-1	-0.774	-0.869	8.637	-1.001	-1.001	0.000	0.000	0.000	0.000
72	A	85	LYS	1	0.799	0.893	5.785	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	86	ALA	0	0.004	0.000	4.536	0.187	0.268	-0.001	-0.007	-0.073	0.000
74	A	87	GLU	-1	-0.824	-0.913	6.093	0.064	0.064	0.000	0.000	0.000	0.000
75	A	88	GLY	0	0.039	0.015	4.283	-0.128	-0.026	0.000	-0.038	-0.064	0.000
76	A	89	ALA	0	-0.020	-0.025	2.043	-1.711	-0.994	7.176	-5.914	-1.977	-0.018
77	A	90	VAL	0	-0.043	-0.023	2.868	2.182	-0.808	0.101	3.096	-0.207	-0.003
78	A	91	LYS	1	0.913	0.956	5.570	0.744	0.744	0.000	0.000	0.000	0.000
79	A	92	GLU	-1	-0.770	-0.863	2.233	-8.387	-6.628	5.347	-3.834	-3.272	-0.031
80	A	93	VAL	0	0.007	-0.001	4.133	-0.020	0.111	0.000	-0.054	-0.077	0.000
81	A	94	LEU	0	-0.004	-0.001	5.894	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	95	SER	0	-0.076	-0.035	7.049	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	96	LYS	1	0.831	0.923	3.910	1.547	1.624	-0.001	-0.027	-0.049	0.000
84	A	97	LEU	0	-0.024	-0.021	9.644	0.126	0.126	0.000	0.000	0.000	0.000
85	A	98	THR	0	-0.006	0.010	12.453	0.041	0.041	0.000	0.000	0.000	0.000
86	A	99	ASN	0	-0.029	-0.030	14.140	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	100	GLU	-1	-0.867	-0.939	16.715	-0.187	-0.187	0.000	0.000	0.000	0.000
88	A	101	GLU	-1	-0.905	-0.958	19.500	-0.031	-0.031	0.000	0.000	0.000	0.000
89	A	102	TYR	0	-0.102	-0.060	13.117	0.030	0.030	0.000	0.000	0.000	0.000
90	A	103	THR	0	-0.009	-0.011	17.497	-0.040	-0.040	0.000	0.000	0.000	0.000
91	A	104	LEU	0	-0.045	-0.011	14.523	0.033	0.033	0.000	0.000	0.000	0.000
92	A	105	HIS	0	-0.005	0.008	17.636	-0.027	-0.027	0.000	0.000	0.000	0.000
93	A	106	THR	0	-0.037	-0.041	16.371	0.021	0.021	0.000	0.000	0.000	0.000
94	A	107	ALA	0	0.054	0.038	19.629	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	108	ASN	0	0.005	0.011	16.228	0.015	0.015	0.000	0.000	0.000	0.000
96	A	109	LYS	1	0.801	0.897	19.772	0.028	0.028	0.000	0.000	0.000	0.000
97	A	110	ILE	0	-0.031	-0.003	18.804	0.019	0.019	0.000	0.000	0.000	0.000
98	A	111	TYR	0	0.044	0.013	22.715	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	112	VAL	0	0.009	-0.004	25.615	0.012	0.012	0.000	0.000	0.000	0.000
100	A	113	LYS	1	0.969	0.990	28.359	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	114	THR	0	-0.021	-0.043	32.055	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	115	ASN	0	-0.070	-0.029	33.920	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	116	PHE	0	0.021	0.013	30.598	0.000	0.000	0.000	0.000	0.000	0.000
104	A	117	SER	0	0.027	0.015	29.976	0.001	0.001	0.000	0.000	0.000	0.000
105	A	118	VAL	0	-0.047	-0.020	23.838	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	119	ARG	1	0.827	0.901	23.740	0.033	0.033	0.000	0.000	0.000	0.000
107	A	120	GLU	-1	-0.885	-0.952	23.102	-0.123	-0.123	0.000	0.000	0.000	0.000
108	A	121	GLU	-1	-0.978	-0.984	19.370	-0.143	-0.143	0.000	0.000	0.000	0.000
109	A	122	PHE	0	0.017	0.002	18.392	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	123	GLN	0	-0.034	-0.040	18.632	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	124	LYS	1	0.840	0.913	16.952	0.322	0.322	0.000	0.000	0.000	0.000
112	A	125	ILE	0	0.032	0.017	12.644	-0.031	-0.031	0.000	0.000	0.000	0.000
113	A	126	ALA	0	-0.007	-0.001	13.806	-0.019	-0.019	0.000	0.000	0.000	0.000
114	A	127	VAL	0	0.010	0.017	14.818	0.000	0.000	0.000	0.000	0.000	0.000
115	A	128	GLU	-1	-0.851	-0.911	13.146	-0.420	-0.420	0.000	0.000	0.000	0.000
116	A	129	VAL	0	-0.059	-0.020	8.393	-0.155	-0.155	0.000	0.000	0.000	0.000
117	A	130	TYR	0	-0.004	-0.025	9.495	0.055	0.055	0.000	0.000	0.000	0.000
118	A	131	GLY	0	-0.014	0.013	11.955	0.050	0.050	0.000	0.000	0.000	0.000
119	A	132	ALA	0	-0.029	-0.017	14.010	0.042	0.042	0.000	0.000	0.000	0.000
120	A	133	GLN	0	0.056	0.017	17.087	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	134	SER	0	-0.033	-0.030	19.916	0.023	0.023	0.000	0.000	0.000	0.000
122	A	135	GLU	-1	-0.766	-0.855	22.531	-0.063	-0.063	0.000	0.000	0.000	0.000
123	A	136	ASN	0	-0.019	-0.021	26.285	0.003	0.003	0.000	0.000	0.000	0.000
124	A	137	VAL	0	0.006	0.002	29.728	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	138	ASP	-1	-0.787	-0.853	32.267	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	139	PHE	0	-0.030	-0.046	29.410	0.001	0.001	0.000	0.000	0.000	0.000
127	A	140	SER	0	-0.060	-0.041	35.628	0.004	0.004	0.000	0.000	0.000	0.000
128	A	141	GLU	-1	-0.903	-0.938	39.091	0.000	0.000	0.000	0.000	0.000	0.000
129	A	142	LYS	1	0.824	0.899	37.990	-0.023	-0.023	0.000	0.000	0.000	0.000
130	A	143	ASN	0	0.003	-0.012	37.424	0.001	0.001	0.000	0.000	0.000	0.000
131	A	144	ASP	-1	-0.864	-0.920	38.245	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	145	ALA	0	-0.013	0.001	34.531	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	146	ALA	0	0.044	0.008	33.516	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	147	LYS	1	0.920	0.968	33.561	0.008	0.008	0.000	0.000	0.000	0.000
135	A	148	LEU	0	0.005	0.009	30.828	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	149	MET	0	-0.013	-0.011	28.694	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	150	ASN	0	-0.038	-0.028	29.116	0.003	0.003	0.000	0.000	0.000	0.000
138	A	151	ALA	0	0.014	0.019	30.730	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	152	TRP	0	0.054	0.031	21.564	0.002	0.002	0.000	0.000	0.000	0.000
140	A	153	VAL	0	0.018	0.001	25.577	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	154	GLU	-1	-0.875	-0.899	27.212	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	155	GLU	-1	-0.859	-0.912	27.108	-0.065	-0.065	0.000	0.000	0.000	0.000
143	A	156	GLN	0	-0.067	-0.046	22.738	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	157	THR	0	-0.067	-0.056	24.257	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	158	GLN	0	0.029	0.025	25.132	0.011	0.011	0.000	0.000	0.000	0.000
146	A	159	HIS	0	-0.078	-0.068	29.219	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	160	LYS	1	0.779	0.891	28.019	0.015	0.015	0.000	0.000	0.000	0.000
148	A	161	ILE	0	-0.038	-0.017	25.170	0.009	0.009	0.000	0.000	0.000	0.000
149	A	162	GLN	0	0.012	0.005	29.407	0.000	0.000	0.000	0.000	0.000	0.000
150	A	163	ASN	0	-0.044	-0.031	32.046	0.004	0.004	0.000	0.000	0.000	0.000
151	A	164	LEU	0	0.006	0.017	25.685	0.006	0.006	0.000	0.000	0.000	0.000
152	A	165	VAL	0	-0.031	-0.033	29.614	0.007	0.007	0.000	0.000	0.000	0.000
153	A	166	ASP	-1	-0.818	-0.902	31.952	0.028	0.028	0.000	0.000	0.000	0.000
154	A	167	PRO	0	0.016	-0.015	35.116	0.001	0.001	0.000	0.000	0.000	0.000
155	A	168	GLU	-1	-0.847	-0.912	37.123	0.022	0.022	0.000	0.000	0.000	0.000
156	A	169	ILE	0	-0.077	-0.028	31.193	0.003	0.003	0.000	0.000	0.000	0.000
157	A	170	LEU	0	-0.057	-0.010	32.287	0.003	0.003	0.000	0.000	0.000	0.000
158	A	171	ASN	0	0.026	-0.008	35.527	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	172	ASN	0	0.050	0.016	36.933	0.000	0.000	0.000	0.000	0.000	0.000
160	A	173	LEU	0	-0.025	-0.009	36.139	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	174	THR	0	-0.039	-0.004	31.698	0.004	0.004	0.000	0.000	0.000	0.000
162	A	175	ARG	1	0.848	0.926	30.604	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	176	VAL	0	0.050	0.019	24.436	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	177	VAL	0	-0.033	-0.011	26.840	0.011	0.011	0.000	0.000	0.000	0.000
165	A	178	LEU	0	-0.017	-0.001	20.267	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	179	ILE	0	0.007	0.007	23.051	0.012	0.012	0.000	0.000	0.000	0.000
167	A	180	ASN	0	0.010	-0.019	18.535	0.019	0.019	0.000	0.000	0.000	0.000
168	A	181	ALA	0	0.055	0.037	21.589	0.014	0.014	0.000	0.000	0.000	0.000
169	A	182	LEU	0	-0.044	-0.030	18.038	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	183	TYR	0	-0.004	-0.021	21.479	0.012	0.012	0.000	0.000	0.000	0.000
171	A	184	PHE	0	-0.007	-0.009	16.364	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	185	ASN	0	-0.013	0.008	21.172	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	186	ALA	0	0.036	0.012	20.874	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	187	LYS	1	0.896	0.944	22.776	0.015	0.015	0.000	0.000	0.000	0.000
175	A	188	TRP	0	-0.031	-0.021	24.212	0.007	0.007	0.000	0.000	0.000	0.000
176	A	189	LEU	0	-0.039	-0.017	23.714	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	190	VAL	0	-0.024	-0.015	26.036	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	191	PRO	0	-0.004	0.011	29.727	0.007	0.007	0.000	0.000	0.000	0.000
179	A	192	PHE	0	0.007	-0.007	30.214	0.001	0.001	0.000	0.000	0.000	0.000
180	A	193	PRO	0	0.017	0.012	34.309	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	194	PRO	0	0.011	0.002	37.208	0.002	0.002	0.000	0.000	0.000	0.000
182	A	195	PHE	0	-0.020	-0.018	39.096	0.001	0.001	0.000	0.000	0.000	0.000
183	A	196	HIS	0	0.019	0.009	40.189	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	197	THR	0	-0.094	-0.062	38.138	0.004	0.004	0.000	0.000	0.000	0.000
185	A	198	ARG	1	0.919	0.986	40.735	-0.040	-0.040	0.000	0.000	0.000	0.000
186	A	199	LYS	1	0.825	0.911	42.173	-0.031	-0.031	0.000	0.000	0.000	0.000
187	A	200	SER	0	-0.040	-0.025	41.846	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	201	ASP	-1	-0.841	-0.915	42.926	0.044	0.044	0.000	0.000	0.000	0.000
189	A	202	PHE	0	-0.027	-0.007	35.886	0.003	0.003	0.000	0.000	0.000	0.000
190	A	203	HIS	0	0.008	-0.011	41.319	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	204	LYS	1	0.788	0.880	40.065	-0.049	-0.049	0.000	0.000	0.000	0.000
192	A	205	SER	0	-0.049	-0.023	40.684	0.003	0.003	0.000	0.000	0.000	0.000
193	A	206	ALA	0	0.007	-0.011	43.091	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	207	LYS	1	0.909	0.959	45.780	-0.050	-0.050	0.000	0.000	0.000	0.000
195	A	208	GLU	-1	-0.884	-0.918	44.638	0.051	0.051	0.000	0.000	0.000	0.000
196	A	209	VAL	0	0.071	0.029	44.734	0.003	0.003	0.000	0.000	0.000	0.000
197	A	210	VAL	0	-0.055	-0.017	42.293	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	211	GLN	0	0.005	0.003	43.883	0.001	0.001	0.000	0.000	0.000	0.000
199	A	212	VAL	0	-0.027	-0.028	39.371	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	213	ASP	-1	-0.828	-0.893	39.152	0.033	0.033	0.000	0.000	0.000	0.000
201	A	214	THR	0	-0.019	-0.014	37.791	0.004	0.004	0.000	0.000	0.000	0.000
202	A	215	MET	0	-0.023	0.011	32.020	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	216	TYR	0	-0.003	-0.033	36.743	0.006	0.006	0.000	0.000	0.000	0.000
204	A	217	LEU	0	0.007	0.003	32.067	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	218	ASP	-1	-0.875	-0.926	35.861	0.047	0.047	0.000	0.000	0.000	0.000
206	A	219	GLU	-1	-0.934	-0.981	36.897	0.034	0.034	0.000	0.000	0.000	0.000
207	A	220	GLN	0	-0.024	-0.002	31.713	-0.003	-0.003	0.000	0.000	0.000	0.000
208	A	221	TYR	0	0.039	0.014	30.245	0.006	0.006	0.000	0.000	0.000	0.000
209	A	222	PHE	0	0.004	0.003	27.191	0.003	0.003	0.000	0.000	0.000	0.000
210	A	223	ASN	0	-0.028	-0.026	21.767	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	224	TYR	0	-0.048	-0.051	25.817	0.001	0.001	0.000	0.000	0.000	0.000
212	A	225	TYR	0	0.019	-0.007	26.878	0.004	0.004	0.000	0.000	0.000	0.000
213	A	226	GLU	-1	-0.691	-0.814	28.911	0.096	0.096	0.000	0.000	0.000	0.000
214	A	227	CYS	0	-0.038	-0.001	27.753	0.005	0.005	0.000	0.000	0.000	0.000
215	A	228	HIS	0	0.091	0.028	30.847	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	229	HIS	0	-0.017	-0.006	29.794	-0.008	-0.008	0.000	0.000	0.000	0.000
217	A	230	LEU	0	-0.077	-0.063	27.519	0.002	0.002	0.000	0.000	0.000	0.000
218	A	231	ASP	-1	-0.822	-0.877	32.280	0.099	0.099	0.000	0.000	0.000	0.000
219	A	232	ALA	0	-0.005	0.012	31.156	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	233	LYS	1	0.853	0.944	31.106	-0.092	-0.092	0.000	0.000	0.000	0.000
221	A	234	LEU	0	-0.041	-0.024	24.305	0.005	0.005	0.000	0.000	0.000	0.000
222	A	235	LEU	0	0.006	0.013	27.048	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	236	GLU	-1	-0.805	-0.870	19.854	0.218	0.218	0.000	0.000	0.000	0.000
224	A	237	LEU	0	0.025	0.023	24.350	-0.010	-0.010	0.000	0.000	0.000	0.000
225	A	238	PRO	0	-0.010	-0.019	21.930	0.006	0.006	0.000	0.000	0.000	0.000
226	A	239	PHE	0	0.004	-0.002	20.048	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	240	LYS	1	0.876	0.942	21.550	0.013	0.013	0.000	0.000	0.000	0.000
228	A	241	GLY	0	0.061	0.024	18.419	0.005	0.005	0.000	0.000	0.000	0.000
229	A	242	GLY	0	-0.051	-0.021	16.406	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	243	ALA	0	-0.002	0.011	16.203	0.039	0.039	0.000	0.000	0.000	0.000
231	A	244	SER	0	-0.065	-0.058	17.386	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	245	LEU	0	0.037	0.028	19.715	0.014	0.014	0.000	0.000	0.000	0.000
233	A	246	THR	0	-0.036	-0.018	20.937	0.002	0.002	0.000	0.000	0.000	0.000
234	A	247	ILE	0	0.006	0.002	23.154	0.001	0.001	0.000	0.000	0.000	0.000
235	A	248	VAL	0	-0.015	-0.020	25.354	0.006	0.006	0.000	0.000	0.000	0.000
236	A	249	LEU	0	0.018	0.016	28.035	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	250	SER	0	-0.003	-0.009	31.842	0.003	0.003	0.000	0.000	0.000	0.000
238	A	251	ASN	0	-0.053	-0.044	34.376	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	252	GLN	0	-0.030	-0.015	37.301	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	253	ILE	0	0.027	0.015	38.056	0.005	0.005	0.000	0.000	0.000	0.000
241	A	254	GLU	-1	-0.790	-0.901	38.708	0.074	0.074	0.000	0.000	0.000	0.000
242	A	255	GLY	0	-0.039	-0.018	36.650	0.003	0.003	0.000	0.000	0.000	0.000
243	A	256	LEU	0	0.060	0.039	31.291	0.009	0.009	0.000	0.000	0.000	0.000
244	A	257	VAL	0	0.084	0.035	33.029	0.010	0.010	0.000	0.000	0.000	0.000
245	A	258	SER	0	0.008	0.012	34.367	0.006	0.006	0.000	0.000	0.000	0.000
246	A	259	LEU	0	0.032	0.023	29.473	0.009	0.009	0.000	0.000	0.000	0.000
247	A	260	GLU	-1	-0.755	-0.848	29.514	0.150	0.150	0.000	0.000	0.000	0.000
248	A	261	SER	0	-0.074	-0.047	30.135	0.009	0.009	0.000	0.000	0.000	0.000
249	A	262	LYS	1	0.852	0.921	29.572	-0.140	-0.140	0.000	0.000	0.000	0.000
250	A	263	ILE	0	0.011	0.021	24.887	0.018	0.018	0.000	0.000	0.000	0.000
251	A	264	LYN	0	0.057	0.044	22.999	0.007	0.007	0.000	0.000	0.000	0.000
252	A	265	ARG	1	0.917	0.929	22.651	-0.206	-0.206	0.000	0.000	0.000	0.000
253	A	266	SER	0	0.001	0.010	24.632	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	267	PHE	0	0.031	0.010	19.608	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	268	LEU	0	-0.031	0.008	19.135	0.037	0.037	0.000	0.000	0.000	0.000
256	A	269	PRO	0	0.019	0.009	16.564	-0.032	-0.032	0.000	0.000	0.000	0.000
257	A	270	HIS	0	0.015	0.001	19.390	-0.021	-0.021	0.000	0.000	0.000	0.000
258	A	271	ASN	0	-0.013	-0.002	22.112	0.011	0.011	0.000	0.000	0.000	0.000
259	A	272	LEU	0	-0.033	-0.017	21.942	-0.023	-0.023	0.000	0.000	0.000	0.000
260	A	273	THR	0	-0.001	0.006	24.417	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	274	LYS	1	0.902	0.952	24.800	-0.090	-0.090	0.000	0.000	0.000	0.000
262	A	275	GLN	0	-0.007	-0.004	28.489	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	276	LEU	0	0.026	0.032	31.987	0.000	0.000	0.000	0.000	0.000	0.000
264	A	277	VAL	0	-0.056	-0.033	31.415	0.003	0.003	0.000	0.000	0.000	0.000
265	A	278	ASN	0	-0.002	0.009	34.819	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	279	VAL	0	-0.030	-0.025	31.546	0.006	0.006	0.000	0.000	0.000	0.000
267	A	280	ALA	0	0.016	0.015	34.739	-0.006	-0.006	0.000	0.000	0.000	0.000
268	A	281	LEU	0	0.007	-0.006	29.979	0.007	0.007	0.000	0.000	0.000	0.000
269	A	282	PRO	0	0.032	0.020	34.326	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	283	LYS	1	0.821	0.904	33.322	-0.026	-0.026	0.000	0.000	0.000	0.000
271	A	284	PHE	0	-0.024	-0.023	27.735	0.001	0.001	0.000	0.000	0.000	0.000
272	A	285	LYS	1	0.884	0.941	30.935	-0.027	-0.027	0.000	0.000	0.000	0.000
273	A	286	ILE	0	-0.067	-0.028	28.338	0.002	0.002	0.000	0.000	0.000	0.000
274	A	287	GLU	-1	-0.837	-0.910	29.069	0.038	0.038	0.000	0.000	0.000	0.000
275	A	288	SER	0	-0.052	-0.038	27.239	0.008	0.008	0.000	0.000	0.000	0.000
276	A	289	THR	0	0.034	0.014	27.511	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	290	VAL	0	-0.016	-0.008	24.856	0.002	0.002	0.000	0.000	0.000	0.000
278	A	291	ASP	-1	-0.756	-0.863	25.993	0.100	0.100	0.000	0.000	0.000	0.000
279	A	292	PHE	0	0.036	-0.006	20.280	0.011	0.011	0.000	0.000	0.000	0.000
280	A	293	LYS	1	0.826	0.931	24.085	-0.063	-0.063	0.000	0.000	0.000	0.000
281	A	294	LYS	1	0.876	0.919	26.138	-0.092	-0.092	0.000	0.000	0.000	0.000
282	A	295	VAL	0	-0.004	-0.002	22.829	0.006	0.006	0.000	0.000	0.000	0.000
283	A	296	LEU	0	0.047	0.014	19.340	0.011	0.011	0.000	0.000	0.000	0.000
284	A	297	LYS	1	0.913	0.976	23.283	-0.100	-0.100	0.000	0.000	0.000	0.000
285	A	298	LYS	1	0.769	0.861	26.504	-0.174	-0.174	0.000	0.000	0.000	0.000
286	A	299	LEU	0	-0.044	-0.007	20.687	0.004	0.004	0.000	0.000	0.000	0.000
287	A	300	GLY	0	0.018	0.002	22.729	0.019	0.019	0.000	0.000	0.000	0.000
288	A	301	VAL	0	0.016	0.029	20.659	-0.013	-0.013	0.000	0.000	0.000	0.000
289	A	302	LYS	1	0.801	0.885	23.543	-0.166	-0.166	0.000	0.000	0.000	0.000
290	A	303	LYS	1	0.844	0.896	25.429	-0.107	-0.107	0.000	0.000	0.000	0.000
291	A	304	ALA	0	0.032	0.016	22.857	-0.011	-0.011	0.000	0.000	0.000	0.000
292	A	305	PHE	0	-0.082	-0.052	23.535	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	306	GLY	0	-0.002	-0.002	27.697	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	307	ASP	-1	-0.814	-0.910	29.969	0.045	0.045	0.000	0.000	0.000	0.000
295	A	308	GLU	-1	-0.837	-0.909	29.411	0.078	0.078	0.000	0.000	0.000	0.000
296	A	309	ALA	0	-0.065	-0.012	26.544	0.002	0.002	0.000	0.000	0.000	0.000
297	A	310	ASP	-1	-0.830	-0.914	24.894	0.017	0.017	0.000	0.000	0.000	0.000
298	A	311	LEU	0	0.002	-0.005	22.649	0.005	0.005	0.000	0.000	0.000	0.000
299	A	312	SER	0	0.021	0.007	24.499	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	313	GLY	0	0.000	0.002	21.781	-0.012	-0.012	0.000	0.000	0.000	0.000
301	A	314	ILE	0	-0.061	-0.022	21.689	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	315	ALA	0	0.003	-0.010	23.631	-0.013	-0.013	0.000	0.000	0.000	0.000
303	A	316	GLY	0	0.017	0.026	27.333	0.008	0.008	0.000	0.000	0.000	0.000
304	A	317	GLU	-1	-0.845	-0.923	28.697	-0.027	-0.027	0.000	0.000	0.000	0.000
305	A	318	LYS	1	0.809	0.890	27.971	-0.041	-0.041	0.000	0.000	0.000	0.000
306	A	319	GLY	0	0.027	0.015	30.113	0.001	0.001	0.000	0.000	0.000	0.000
307	A	320	ASP	-1	-0.862	-0.917	31.061	0.003	0.003	0.000	0.000	0.000	0.000
308	A	321	LEU	0	-0.056	-0.031	27.017	0.001	0.001	0.000	0.000	0.000	0.000
309	A	322	VAL	0	0.003	-0.004	27.565	0.005	0.005	0.000	0.000	0.000	0.000
310	A	323	ILE	0	0.025	0.017	21.929	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	324	SER	0	-0.021	0.010	26.341	0.004	0.004	0.000	0.000	0.000	0.000
312	A	325	ASN	0	0.013	-0.015	28.026	0.002	0.002	0.000	0.000	0.000	0.000
313	A	326	ILE	0	0.010	0.002	21.906	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	327	VAL	0	-0.010	0.001	25.142	0.007	0.007	0.000	0.000	0.000	0.000
315	A	328	GLN	0	0.010	0.003	19.789	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	329	LYS	1	0.806	0.903	24.036	-0.039	-0.039	0.000	0.000	0.000	0.000
317	A	330	SER	0	0.011	0.011	23.336	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	331	PHE	0	-0.013	-0.010	25.132	0.000	0.000	0.000	0.000	0.000	0.000
319	A	332	ILE	0	0.004	0.008	24.227	0.002	0.002	0.000	0.000	0.000	0.000
320	A	333	ASP	-1	-0.806	-0.908	26.625	0.031	0.031	0.000	0.000	0.000	0.000
321	A	334	VAL	0	-0.006	0.014	27.187	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	335	SER	0	0.038	0.007	29.438	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	336	GLU	-1	-0.665	-0.829	30.826	0.030	0.030	0.000	0.000	0.000	0.000
324	A	337	GLU	-1	-0.821	-0.907	30.495	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	338	GLY	0	0.009	0.003	26.901	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	339	VAL	0	-0.062	-0.022	22.985	0.008	0.008	0.000	0.000	0.000	0.000
327	A	340	GLU	-1	-0.833	-0.907	25.533	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	341	ALA	0	-0.008	0.009	27.400	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	342	ALA	0	0.008	0.009	28.997	0.003	0.003	0.000	0.000	0.000	0.000
330	A	343	ALA	0	-0.004	-0.010	32.245	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	344	ALA	0	0.051	0.022	33.381	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	345	THR	0	-0.075	-0.047	35.495	0.002	0.002	0.000	0.000	0.000	0.000
333	A	346	TYR	0	-0.006	0.006	30.921	-0.004	-0.004	0.000	0.000	0.000	0.000
334	A	347	ILE	0	-0.006	-0.003	37.020	0.003	0.003	0.000	0.000	0.000	0.000
335	A	348	PRO	0	0.001	0.018	36.897	-0.002	-0.002	0.000	0.000	0.000	0.000
336	A	349	VAL	0	0.015	0.005	38.258	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	359	SER	0	-0.018	-0.022	42.627	-0.002	-0.002	0.000	0.000	0.000	0.000
338	A	360	PRO	0	0.000	0.008	37.751	0.004	0.004	0.000	0.000	0.000	0.000
339	A	361	LYS	1	0.795	0.891	34.281	-0.095	-0.095	0.000	0.000	0.000	0.000
340	A	362	GLN	0	0.050	0.016	37.095	-0.002	-0.002	0.000	0.000	0.000	0.000
341	A	363	PHE	0	-0.007	-0.018	29.817	0.006	0.006	0.000	0.000	0.000	0.000
342	A	364	ILE	0	0.044	0.021	34.804	-0.002	-0.002	0.000	0.000	0.000	0.000
343	A	365	VAL	0	-0.023	-0.003	31.986	0.004	0.004	0.000	0.000	0.000	0.000
344	A	366	ASP	-1	-0.778	-0.881	35.239	0.066	0.066	0.000	0.000	0.000	0.000
345	A	367	HIS	1	0.800	0.888	36.529	-0.089	-0.089	0.000	0.000	0.000	0.000
346	A	368	PRO	0	-0.031	-0.014	35.058	0.005	0.005	0.000	0.000	0.000	0.000
347	A	369	PHE	0	-0.052	-0.006	29.190	0.004	0.004	0.000	0.000	0.000	0.000
348	A	370	ILE	0	-0.011	-0.009	25.442	0.001	0.001	0.000	0.000	0.000	0.000
349	A	371	PHE	0	-0.001	-0.002	23.868	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	372	TYR	0	0.003	-0.031	19.020	0.015	0.015	0.000	0.000	0.000	0.000
351	A	373	ILE	0	-0.003	0.026	17.598	-0.006	-0.006	0.000	0.000	0.000	0.000
352	A	374	LYS	1	0.831	0.906	15.358	-0.225	-0.225	0.000	0.000	0.000	0.000
353	A	375	VAL	0	0.059	0.017	11.628	-0.056	-0.056	0.000	0.000	0.000	0.000
354	A	376	LYS	1	0.884	0.949	10.105	0.252	0.252	0.000	0.000	0.000	0.000
355	A	377	GLY	0	0.027	0.029	10.241	0.098	0.098	0.000	0.000	0.000	0.000
356	A	378	MET	0	-0.025	0.013	9.233	0.164	0.164	0.000	0.000	0.000	0.000
357	A	379	ILE	0	-0.019	-0.010	11.581	-0.123	-0.123	0.000	0.000	0.000	0.000
358	A	380	LEU	0	0.003	0.006	12.380	0.031	0.031	0.000	0.000	0.000	0.000
359	A	381	PHE	0	0.003	-0.005	15.465	-0.015	-0.015	0.000	0.000	0.000	0.000
360	A	382	ALA	0	0.000	-0.003	19.174	0.015	0.015	0.000	0.000	0.000	0.000
361	A	383	GLY	0	0.015	0.007	21.702	-0.013	-0.013	0.000	0.000	0.000	0.000
362	A	384	ARG	1	0.792	0.889	25.509	-0.111	-0.111	0.000	0.000	0.000	0.000
363	A	385	VAL	0	0.020	0.011	29.021	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	386	THR	0	0.002	-0.010	32.258	0.002	0.002	0.000	0.000	0.000	0.000
365	A	387	THR	0	0.021	0.000	35.772	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	388	LEU	0	0.051	0.039	34.822	0.002	0.002	0.000	0.000	0.000	0.000
367	A	389	ASN	0	0.029	0.016	38.649	-0.003	-0.003	0.000	0.000	0.000	0.000

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