FMO DATABASE

FMODB ID: YVM52

Calculation Name: 2E9Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2E9Y

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YAH1

Base Structure: X-ray

Registration Date: 2023-09-23

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	313
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4271245.321037
FMO2-HF: Nuclear repulsion	4156173.476341
FMO2-HF: Total energy	-115071.844697
FMO2-MP2: Total energy	-115414.218028

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:4:GLY)

Summations of interaction energy for fragment #1(A:4: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.
-2.211	0.711	1.426	-2.053	-2.295	-0.013

Interaction energy analysis for fragmet #1(A:4:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.018 / q_NPA : 0.006

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	6	LEU	0	0.019	0.008	3.797	-1.086	-0.275	-0.002	-0.439	-0.369	0.002
4	A	7	ALA	0	-0.006	-0.009	6.597	0.381	0.381	0.000	0.000	0.000	0.000
5	A	8	VAL	0	-0.010	0.009	9.364	-0.063	-0.063	0.000	0.000	0.000	0.000
6	A	9	ILE	0	0.003	-0.010	10.601	0.063	0.063	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.024	0.012	14.303	-0.019	-0.019	0.000	0.000	0.000	0.000
8	A	11	LEU	0	0.007	0.004	17.149	0.022	0.022	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.029	-0.002	19.905	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	13	GLY	0	-0.010	-0.017	23.609	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	14	ASN	0	0.022	0.006	23.401	-0.007	-0.007	0.000	0.000	0.000	0.000
12	A	15	ALA	0	0.002	0.006	21.230	0.003	0.003	0.000	0.000	0.000	0.000
13	A	16	ILE	0	-0.039	-0.017	22.157	-0.005	-0.005	0.000	0.000	0.000	0.000
14	A	17	ALA	0	0.007	-0.001	25.442	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	18	GLY	0	0.063	0.020	29.003	0.004	0.004	0.000	0.000	0.000	0.000
16	A	19	PRO	0	-0.032	-0.044	31.333	0.000	0.000	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.004	0.013	33.373	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	21	MET	0	-0.069	-0.034	33.004	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	22	ASP	-1	-0.753	-0.817	34.059	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	23	VAL	0	-0.039	-0.031	32.408	0.000	0.000	0.000	0.000	0.000	0.000
21	A	24	SER	0	-0.013	-0.055	33.456	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	25	VAL	0	0.052	-0.001	31.480	0.001	0.001	0.000	0.000	0.000	0.000
23	A	26	GLU	-1	-0.944	-0.967	31.325	0.002	0.002	0.000	0.000	0.000	0.000
24	A	27	SER	0	0.012	0.046	31.369	0.002	0.002	0.000	0.000	0.000	0.000
25	A	28	GLN	0	0.033	0.013	28.103	0.000	0.000	0.000	0.000	0.000	0.000
26	A	29	THR	0	-0.038	-0.017	26.943	0.001	0.001	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.019	0.016	26.382	0.001	0.001	0.000	0.000	0.000	0.000
28	A	31	ALA	0	-0.058	-0.031	26.130	0.005	0.005	0.000	0.000	0.000	0.000
29	A	32	VAL	0	0.038	0.013	21.666	0.005	0.005	0.000	0.000	0.000	0.000
30	A	33	LYS	1	0.965	1.000	21.534	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	34	ARG	1	0.926	0.964	21.511	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	35	ALA	0	0.031	0.013	19.509	0.010	0.010	0.000	0.000	0.000	0.000
33	A	36	SER	0	-0.012	-0.013	17.305	0.001	0.001	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.010	0.010	16.480	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	38	ILE	0	0.004	0.006	15.950	0.011	0.011	0.000	0.000	0.000	0.000
36	A	39	ILE	0	-0.022	-0.015	12.260	0.029	0.029	0.000	0.000	0.000	0.000
37	A	40	ALA	0	0.021	0.006	11.847	0.004	0.004	0.000	0.000	0.000	0.000
38	A	41	ASP	-1	-0.888	-0.942	11.895	0.142	0.142	0.000	0.000	0.000	0.000
39	A	42	VAL	0	-0.027	-0.008	8.802	0.063	0.063	0.000	0.000	0.000	0.000
40	A	43	LEU	0	-0.028	-0.025	7.352	0.134	0.134	0.000	0.000	0.000	0.000
41	A	44	ALA	0	-0.036	-0.004	7.228	-0.014	-0.014	0.000	0.000	0.000	0.000
42	A	45	ASP	-1	-0.898	-0.941	8.101	0.458	0.458	0.000	0.000	0.000	0.000
43	A	46	GLY	0	-0.022	-0.010	4.102	0.408	0.479	-0.001	-0.023	-0.047	0.000
44	A	47	TRP	0	-0.072	-0.033	2.492	-1.786	-0.154	1.314	-1.449	-1.498	-0.015
45	A	48	ARG	1	0.904	0.952	2.893	0.502	0.943	0.116	-0.141	-0.416	0.000
46	A	49	SER	0	-0.039	-0.044	5.182	0.266	0.233	-0.001	-0.001	0.035	0.000
47	A	50	VAL	0	0.036	0.025	8.821	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	51	ILE	0	-0.021	-0.020	12.279	0.045	0.045	0.000	0.000	0.000	0.000
49	A	52	THR	0	0.023	0.003	14.864	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	53	HIS	0	0.001	-0.015	18.318	0.009	0.009	0.000	0.000	0.000	0.000
51	A	54	GLY	0	0.034	0.022	21.544	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	55	ASN	0	0.004	0.005	25.222	0.001	0.001	0.000	0.000	0.000	0.000
53	A	56	GLY	0	0.002	0.009	28.208	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	PRO	0	0.047	0.005	30.283	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	58	GLN	0	0.052	0.033	28.985	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.041	0.013	31.660	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	60	GLY	0	-0.029	-0.004	33.367	0.000	0.000	0.000	0.000	0.000	0.000
58	A	61	TYR	0	0.080	0.034	35.311	0.001	0.001	0.000	0.000	0.000	0.000
59	A	62	LEU	0	-0.027	-0.018	33.077	0.000	0.000	0.000	0.000	0.000	0.000
60	A	63	SER	0	-0.041	-0.027	37.127	0.000	0.000	0.000	0.000	0.000	0.000
61	A	64	GLU	-1	-0.966	-0.993	39.343	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	65	ALA	0	-0.014	0.002	40.011	0.000	0.000	0.000	0.000	0.000	0.000
63	A	66	PHE	0	-0.027	-0.040	37.361	0.000	0.000	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.817	-0.926	42.864	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.028	0.010	44.978	0.001	0.001	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.076	-0.024	44.317	0.000	0.000	0.000	0.000	0.000	0.000
67	A	70	PRO	0	0.039	0.025	48.042	0.000	0.000	0.000	0.000	0.000	0.000
68	A	71	PRO	0	0.039	0.012	50.620	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.907	-0.948	51.701	-0.013	-0.013	0.000	0.000	0.000	0.000
70	A	73	ARG	1	0.880	0.953	46.902	0.017	0.017	0.000	0.000	0.000	0.000
71	A	74	PRO	0	0.006	0.009	45.411	0.000	0.000	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.842	0.909	43.174	0.014	0.014	0.000	0.000	0.000	0.000
73	A	76	GLN	0	-0.039	-0.021	38.555	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	77	PRO	0	0.027	0.031	37.853	0.001	0.001	0.000	0.000	0.000	0.000
75	A	78	LEU	0	0.061	0.002	34.714	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	79	TYR	0	0.053	0.014	33.195	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	80	ILE	0	0.014	0.015	32.483	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.023	0.013	33.234	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	82	THR	0	-0.011	-0.013	28.710	0.000	0.000	0.000	0.000	0.000	0.000
80	A	83	ALA	0	0.038	0.032	28.646	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	84	MET	0	-0.030	-0.009	28.617	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.067	-0.043	28.656	0.000	0.000	0.000	0.000	0.000	0.000
83	A	86	GLN	0	-0.013	0.001	24.432	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	87	ALA	0	0.028	0.020	24.413	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	88	TRP	0	-0.073	-0.028	26.190	0.000	0.000	0.000	0.000	0.000	0.000
86	A	89	ILE	0	0.000	-0.014	23.173	0.002	0.002	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.056	0.026	21.626	0.000	0.000	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.005	0.000	21.528	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	92	LEU	0	-0.031	-0.008	23.284	0.001	0.001	0.000	0.000	0.000	0.000
90	A	93	LEU	0	0.009	-0.003	18.917	0.004	0.004	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.870	0.940	18.509	0.101	0.101	0.000	0.000	0.000	0.000
92	A	95	HIS	0	-0.005	-0.006	19.370	-0.006	-0.006	0.000	0.000	0.000	0.000
93	A	96	SER	0	0.018	0.005	20.888	0.005	0.005	0.000	0.000	0.000	0.000
94	A	97	LEU	0	-0.011	-0.003	13.373	0.007	0.007	0.000	0.000	0.000	0.000
95	A	98	GLU	-1	-0.785	-0.879	16.906	-0.091	-0.091	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.952	-0.959	18.036	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.878	-0.937	17.089	0.029	0.029	0.000	0.000	0.000	0.000
98	A	101	LEU	0	0.020	-0.002	12.486	0.009	0.009	0.000	0.000	0.000	0.000
99	A	102	ARG	1	1.004	1.019	15.920	0.047	0.047	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.765	0.893	18.763	0.001	0.001	0.000	0.000	0.000	0.000
101	A	104	ARG	1	0.774	0.874	14.508	-0.061	-0.061	0.000	0.000	0.000	0.000
102	A	105	GLY	0	-0.008	-0.003	16.762	0.004	0.004	0.000	0.000	0.000	0.000
103	A	106	LEU	0	-0.057	-0.022	11.301	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	107	ASN	0	-0.023	-0.020	15.121	0.006	0.006	0.000	0.000	0.000	0.000
105	A	108	VAL	0	0.011	0.005	11.680	-0.013	-0.013	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.006	0.003	14.992	0.016	0.016	0.000	0.000	0.000	0.000
107	A	110	VAL	0	-0.018	-0.022	14.165	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	111	PRO	0	-0.027	-0.006	14.533	0.025	0.025	0.000	0.000	0.000	0.000
109	A	112	VAL	0	0.025	0.004	17.202	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.001	-0.006	17.707	0.004	0.004	0.000	0.000	0.000	0.000
111	A	114	ILE	0	-0.022	0.010	20.510	0.008	0.008	0.000	0.000	0.000	0.000
112	A	115	SER	0	-0.007	-0.025	21.458	-0.011	-0.011	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.843	0.914	23.707	0.093	0.093	0.000	0.000	0.000	0.000
114	A	117	VAL	0	-0.039	-0.025	24.287	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	118	LEU	0	0.014	0.025	26.646	0.005	0.005	0.000	0.000	0.000	0.000
116	A	119	VAL	0	-0.022	-0.013	28.951	0.001	0.001	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.762	-0.862	31.612	-0.031	-0.031	0.000	0.000	0.000	0.000
118	A	121	VAL	0	0.005	-0.006	34.696	0.002	0.002	0.000	0.000	0.000	0.000
119	A	122	SER	0	-0.092	-0.070	37.719	0.003	0.003	0.000	0.000	0.000	0.000
120	A	123	ASP	-1	-0.850	-0.921	34.304	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	124	PRO	0	0.050	0.000	37.253	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	SER	0	-0.011	0.007	36.581	0.001	0.001	0.000	0.000	0.000	0.000
123	A	126	PHE	0	0.000	-0.022	35.785	0.000	0.000	0.000	0.000	0.000	0.000
124	A	127	ASN	0	-0.057	-0.020	40.304	0.002	0.002	0.000	0.000	0.000	0.000
125	A	128	ASN	0	-0.028	-0.002	41.504	0.002	0.002	0.000	0.000	0.000	0.000
126	A	129	PRO	0	0.025	0.042	39.902	0.001	0.001	0.000	0.000	0.000	0.000
127	A	130	SER	0	-0.023	-0.038	38.931	0.001	0.001	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.979	1.005	32.312	0.012	0.012	0.000	0.000	0.000	0.000
129	A	132	PRO	0	-0.025	-0.017	37.686	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	133	VAL	0	-0.021	-0.011	36.136	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.023	0.020	38.705	0.000	0.000	0.000	0.000	0.000	0.000
132	A	135	PRO	0	0.051	0.033	40.629	0.002	0.002	0.000	0.000	0.000	0.000
133	A	136	ILE	0	-0.041	-0.019	43.864	0.000	0.000	0.000	0.000	0.000	0.000
134	A	137	TYR	0	0.010	0.008	44.362	0.000	0.000	0.000	0.000	0.000	0.000
135	A	138	GLY	0	0.047	0.008	49.336	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.918	0.936	52.919	0.003	0.003	0.000	0.000	0.000	0.000
137	A	140	GLU	-1	-0.878	-0.938	54.976	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.907	-0.947	50.701	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	142	ALA	0	-0.001	-0.008	50.581	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	143	GLU	-1	-0.913	-0.967	51.522	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.809	-0.873	54.025	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	145	LEU	0	-0.026	-0.018	47.700	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	SER	0	-0.027	-0.013	49.899	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.810	0.897	50.967	0.010	0.010	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.894	0.954	51.111	0.013	0.013	0.000	0.000	0.000	0.000
146	A	149	TYR	0	-0.039	-0.034	46.911	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	150	GLY	0	0.037	0.031	47.335	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	151	TRP	0	-0.080	-0.036	44.185	0.000	0.000	0.000	0.000	0.000	0.000
149	A	152	VAL	0	0.071	0.036	44.588	0.001	0.001	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.004	-0.006	45.199	0.000	0.000	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.892	0.948	43.238	0.005	0.005	0.000	0.000	0.000	0.000
152	A	155	ARG	1	0.959	0.982	47.172	0.002	0.002	0.000	0.000	0.000	0.000
153	A	156	ASP	-1	-0.788	-0.879	45.928	0.001	0.001	0.000	0.000	0.000	0.000
154	A	157	PRO	0	-0.020	-0.020	47.472	0.000	0.000	0.000	0.000	0.000	0.000
155	A	158	ARG	1	0.828	0.903	43.828	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.004	0.007	50.748	0.000	0.000	0.000	0.000	0.000	0.000
157	A	160	GLY	0	-0.003	0.003	50.282	0.000	0.000	0.000	0.000	0.000	0.000
158	A	161	PHE	0	-0.038	-0.020	48.773	0.001	0.001	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.919	0.973	39.562	0.004	0.004	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.926	0.968	41.010	0.018	0.018	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.076	-0.042	40.823	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	VAL	0	0.001	-0.004	36.578	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	166	PRO	0	0.008	-0.005	36.987	0.002	0.002	0.000	0.000	0.000	0.000
164	A	167	SER	0	-0.043	-0.029	32.265	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	168	PRO	0	-0.028	-0.001	32.388	0.002	0.002	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.855	0.909	29.814	0.007	0.007	0.000	0.000	0.000	0.000
167	A	170	PRO	0	-0.045	-0.008	25.453	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	171	VAL	0	0.024	0.011	27.430	0.002	0.002	0.000	0.000	0.000	0.000
169	A	172	SER	0	-0.048	-0.042	24.452	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	173	ILE	0	-0.013	-0.006	20.371	0.006	0.006	0.000	0.000	0.000	0.000
171	A	174	VAL	0	0.032	0.011	22.837	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	175	ASP	-1	-0.752	-0.866	22.094	-0.105	-0.105	0.000	0.000	0.000	0.000
173	A	176	ARG	1	0.889	0.945	15.491	0.221	0.221	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.844	-0.932	17.678	-0.204	-0.204	0.000	0.000	0.000	0.000
175	A	178	LEU	0	0.032	0.028	17.693	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	179	ILE	0	-0.051	-0.023	14.588	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	180	ALA	0	-0.026	-0.021	13.394	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	181	GLU	-1	-0.916	-0.959	12.835	-0.262	-0.262	0.000	0.000	0.000	0.000
179	A	182	ALA	0	-0.011	-0.003	13.944	-0.020	-0.020	0.000	0.000	0.000	0.000
180	A	183	SER	0	-0.024	-0.019	9.499	-0.059	-0.059	0.000	0.000	0.000	0.000
181	A	184	ALA	0	-0.039	-0.004	9.208	-0.141	-0.141	0.000	0.000	0.000	0.000
182	A	185	GLU	-1	-0.925	-0.955	9.976	-0.292	-0.292	0.000	0.000	0.000	0.000
183	A	186	SER	0	-0.059	-0.029	10.747	0.029	0.029	0.000	0.000	0.000	0.000
184	A	187	PRO	0	-0.034	-0.015	6.765	-0.090	-0.090	0.000	0.000	0.000	0.000
185	A	188	ALA	0	0.041	0.021	7.950	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	189	VAL	0	0.018	0.029	10.996	0.032	0.032	0.000	0.000	0.000	0.000
187	A	190	VAL	0	-0.010	0.015	13.610	0.012	0.012	0.000	0.000	0.000	0.000
188	A	191	ALA	0	0.013	-0.005	16.810	-0.004	-0.004	0.000	0.000	0.000	0.000
189	A	192	LEU	0	-0.015	-0.020	18.668	0.012	0.012	0.000	0.000	0.000	0.000
190	A	193	GLY	0	0.053	0.031	21.248	0.011	0.011	0.000	0.000	0.000	0.000
191	A	194	GLY	0	-0.059	-0.054	23.138	0.001	0.001	0.000	0.000	0.000	0.000
192	A	195	GLY	0	-0.010	0.001	24.033	0.005	0.005	0.000	0.000	0.000	0.000
193	A	196	GLY	0	-0.046	-0.022	25.003	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.004	-0.017	25.645	0.007	0.007	0.000	0.000	0.000	0.000
195	A	198	PRO	0	-0.007	0.010	28.907	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	199	VAL	0	-0.032	-0.011	29.831	0.002	0.002	0.000	0.000	0.000	0.000
197	A	200	VAL	0	-0.006	-0.002	32.241	0.000	0.000	0.000	0.000	0.000	0.000
198	A	201	GLU	-1	-0.869	-0.958	32.858	-0.051	-0.051	0.000	0.000	0.000	0.000
199	A	202	ARG	1	0.800	0.903	35.556	0.035	0.035	0.000	0.000	0.000	0.000
200	A	203	PRO	0	-0.023	-0.017	38.786	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	204	GLY	0	0.022	-0.006	40.334	0.000	0.000	0.000	0.000	0.000	0.000
202	A	205	GLY	0	-0.008	0.003	36.015	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	206	VAL	0	0.000	0.013	35.091	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	207	LEU	0	0.010	0.023	30.204	0.001	0.001	0.000	0.000	0.000	0.000
205	A	208	GLU	-1	-0.839	-0.919	34.618	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	209	PRO	0	-0.004	0.000	33.867	0.000	0.000	0.000	0.000	0.000	0.000
207	A	210	VAL	0	0.006	0.004	34.563	0.003	0.003	0.000	0.000	0.000	0.000
208	A	211	GLU	-1	-0.836	-0.911	35.220	-0.024	-0.024	0.000	0.000	0.000	0.000
209	A	212	ALA	0	0.002	-0.002	34.555	0.002	0.002	0.000	0.000	0.000	0.000
210	A	213	VAL	0	-0.039	-0.018	31.456	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	214	VAL	0	0.081	0.037	26.808	0.002	0.002	0.000	0.000	0.000	0.000
212	A	215	ASP	-1	-0.816	-0.909	26.310	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	216	LYS	1	0.917	0.927	21.685	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	217	ASP	-1	-0.804	-0.873	21.993	0.002	0.002	0.000	0.000	0.000	0.000
215	A	218	LEU	0	-0.020	-0.015	22.022	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	219	ALA	0	0.025	0.014	23.059	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	220	SER	0	0.003	-0.010	18.157	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	221	SER	0	-0.031	-0.028	17.951	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	222	LEU	0	-0.028	-0.001	18.944	-0.010	-0.010	0.000	0.000	0.000	0.000
220	A	223	LEU	0	0.034	0.008	15.975	-0.011	-0.011	0.000	0.000	0.000	0.000
221	A	224	ALA	0	0.011	0.002	14.594	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.019	-0.016	14.849	-0.020	-0.020	0.000	0.000	0.000	0.000
223	A	226	GLN	0	0.010	0.005	17.149	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	227	LEU	0	-0.033	-0.011	12.755	-0.015	-0.015	0.000	0.000	0.000	0.000
225	A	228	ASN	0	-0.066	-0.015	12.557	-0.027	-0.027	0.000	0.000	0.000	0.000
226	A	229	ALA	0	-0.004	0.005	10.322	-0.069	-0.069	0.000	0.000	0.000	0.000
227	A	230	ASP	-1	-0.886	-0.950	6.906	-0.410	-0.410	0.000	0.000	0.000	0.000
228	A	231	LEU	0	-0.053	-0.029	9.935	0.135	0.135	0.000	0.000	0.000	0.000
229	A	232	LEU	0	-0.016	0.026	11.922	-0.074	-0.074	0.000	0.000	0.000	0.000
230	A	233	VAL	0	0.011	-0.008	12.605	0.043	0.043	0.000	0.000	0.000	0.000
231	A	234	ILE	0	-0.033	-0.012	15.410	-0.034	-0.034	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.021	-0.010	15.734	0.016	0.016	0.000	0.000	0.000	0.000
233	A	236	THR	0	-0.059	-0.032	19.682	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	237	ASP	-1	-0.929	-0.975	23.440	0.046	0.046	0.000	0.000	0.000	0.000
235	A	238	VAL	0	-0.005	0.003	25.469	0.000	0.000	0.000	0.000	0.000	0.000
236	A	239	PRO	0	0.018	-0.007	24.366	0.005	0.005	0.000	0.000	0.000	0.000
237	A	240	GLY	0	0.035	0.017	23.718	0.016	0.016	0.000	0.000	0.000	0.000
238	A	241	VAL	0	-0.029	-0.014	24.683	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	242	ALA	0	0.038	0.012	27.112	0.006	0.006	0.000	0.000	0.000	0.000
240	A	243	VAL	0	-0.002	0.016	30.636	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	244	ASN	0	-0.008	-0.037	33.718	0.000	0.000	0.000	0.000	0.000	0.000
242	A	245	TYR	0	-0.007	0.003	32.276	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.005	0.004	35.015	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	247	ARG	1	0.845	0.939	37.347	-0.035	-0.035	0.000	0.000	0.000	0.000
245	A	248	GLU	-1	-0.856	-0.944	39.350	0.032	0.032	0.000	0.000	0.000	0.000
246	A	249	GLY	0	-0.027	0.002	39.705	0.002	0.002	0.000	0.000	0.000	0.000
247	A	250	GLU	-1	-0.891	-0.948	34.236	0.052	0.052	0.000	0.000	0.000	0.000
248	A	251	ARG	1	0.929	0.961	32.023	-0.060	-0.060	0.000	0.000	0.000	0.000
249	A	252	TRP	0	0.028	0.015	27.909	0.001	0.001	0.000	0.000	0.000	0.000
250	A	253	LEU	0	-0.024	-0.011	26.947	0.005	0.005	0.000	0.000	0.000	0.000
251	A	254	ARG	1	0.866	0.982	18.932	-0.205	-0.205	0.000	0.000	0.000	0.000
252	A	255	ARG	1	0.917	0.952	19.248	-0.192	-0.192	0.000	0.000	0.000	0.000
253	A	256	ALA	0	0.034	0.020	23.665	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	257	ALA	0	0.033	0.040	24.220	0.006	0.006	0.000	0.000	0.000	0.000
255	A	258	ALA	0	0.102	0.032	23.952	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	259	SER	0	-0.026	-0.041	25.840	-0.006	-0.006	0.000	0.000	0.000	0.000
257	A	260	GLU	-1	-0.838	-0.917	28.890	0.043	0.043	0.000	0.000	0.000	0.000
258	A	261	LEU	0	0.000	-0.003	25.444	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	262	LYS	1	0.865	0.909	29.174	-0.020	-0.020	0.000	0.000	0.000	0.000
260	A	263	LYS	1	0.847	0.920	30.871	-0.043	-0.043	0.000	0.000	0.000	0.000
261	A	264	TYR	0	0.026	0.013	31.625	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	265	LEU	0	-0.010	-0.011	29.700	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	266	ARG	1	0.881	0.937	33.087	-0.018	-0.018	0.000	0.000	0.000	0.000
264	A	267	GLU	-1	-0.932	-0.951	36.185	0.019	0.019	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.025	-0.001	36.835	0.000	0.000	0.000	0.000	0.000	0.000
266	A	269	HIS	0	-0.025	-0.015	34.301	0.002	0.002	0.000	0.000	0.000	0.000
267	A	270	PHE	0	-0.031	-0.013	30.807	0.003	0.003	0.000	0.000	0.000	0.000
268	A	271	PRO	0	0.022	0.014	33.007	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	272	PRO	0	0.054	0.008	32.768	0.000	0.000	0.000	0.000	0.000	0.000
270	A	273	GLY	0	-0.010	0.005	32.910	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	274	SER	0	0.002	-0.005	30.186	0.000	0.000	0.000	0.000	0.000	0.000
272	A	275	MET	0	0.020	0.017	25.772	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	276	GLY	0	0.027	0.022	28.101	0.003	0.003	0.000	0.000	0.000	0.000
274	A	277	PRO	0	0.055	0.017	27.681	0.002	0.002	0.000	0.000	0.000	0.000
275	A	278	LYS	1	0.873	0.943	23.906	-0.025	-0.025	0.000	0.000	0.000	0.000
276	A	279	VAL	0	0.025	0.014	23.835	0.005	0.005	0.000	0.000	0.000	0.000
277	A	280	GLU	-1	-0.868	-0.923	25.467	0.001	0.001	0.000	0.000	0.000	0.000
278	A	281	ALA	0	0.007	0.001	22.000	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	282	ALA	0	0.018	0.019	20.692	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	283	ILE	0	-0.024	-0.012	21.414	0.004	0.004	0.000	0.000	0.000	0.000
281	A	284	SER	0	0.007	0.010	23.434	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	285	PHE	0	0.027	0.017	13.914	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	286	VAL	0	-0.014	0.014	19.473	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	287	GLU	-1	-0.891	-0.934	20.564	0.013	0.013	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.921	0.966	21.174	0.043	0.043	0.000	0.000	0.000	0.000
286	A	289	THR	0	-0.025	-0.009	16.471	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	290	GLY	0	-0.018	-0.007	17.898	0.000	0.000	0.000	0.000	0.000	0.000
288	A	291	LYS	1	0.888	0.950	11.836	0.046	0.046	0.000	0.000	0.000	0.000
289	A	292	PRO	0	-0.014	-0.021	14.303	-0.016	-0.016	0.000	0.000	0.000	0.000
290	A	293	ALA	0	0.049	0.043	15.394	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	294	VAL	0	-0.040	-0.014	15.174	0.007	0.007	0.000	0.000	0.000	0.000
292	A	295	ILE	0	-0.005	0.002	18.005	-0.018	-0.018	0.000	0.000	0.000	0.000
293	A	296	GLY	0	0.039	0.008	20.100	0.011	0.011	0.000	0.000	0.000	0.000
294	A	297	SER	0	0.036	0.041	20.897	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	298	LEU	0	0.019	-0.002	18.535	0.014	0.014	0.000	0.000	0.000	0.000
296	A	299	GLU	-1	-0.907	-0.958	19.189	0.078	0.078	0.000	0.000	0.000	0.000
297	A	300	GLU	-1	-0.947	-0.972	19.722	0.142	0.142	0.000	0.000	0.000	0.000
298	A	301	ALA	0	0.034	0.019	15.225	0.035	0.035	0.000	0.000	0.000	0.000
299	A	302	ARG	1	0.899	0.950	12.617	-0.235	-0.235	0.000	0.000	0.000	0.000
300	A	303	GLN	0	0.011	-0.004	13.623	0.079	0.079	0.000	0.000	0.000	0.000
301	A	304	VAL	0	-0.014	-0.009	15.533	0.041	0.041	0.000	0.000	0.000	0.000
302	A	305	LEU	0	0.023	0.008	9.456	-0.008	-0.008	0.000	0.000	0.000	0.000
303	A	306	SER	0	-0.018	0.010	11.386	0.172	0.172	0.000	0.000	0.000	0.000
304	A	307	LEU	0	-0.054	-0.022	12.523	-0.034	-0.034	0.000	0.000	0.000	0.000
305	A	308	GLN	0	-0.025	-0.057	15.308	-0.085	-0.085	0.000	0.000	0.000	0.000
306	A	309	ALA	0	-0.009	0.003	17.791	-0.032	-0.032	0.000	0.000	0.000	0.000
307	A	310	GLY	0	0.064	0.037	19.099	0.012	0.012	0.000	0.000	0.000	0.000
308	A	311	THR	0	-0.082	-0.064	21.426	0.001	0.001	0.000	0.000	0.000	0.000
309	A	312	VAL	0	-0.004	-0.007	17.755	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	313	VAL	0	0.000	-0.006	19.966	-0.012	-0.012	0.000	0.000	0.000	0.000
311	A	314	MET	0	-0.039	-0.029	19.894	0.015	0.015	0.000	0.000	0.000	0.000
312	A	315	LEU	0	0.079	0.031	19.984	-0.016	-0.016	0.000	0.000	0.000	0.000
313	A	316	GLY	0	-0.035	0.021	22.265	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:4:GLY)