FMO DATABASE

FMODB ID: 2J17R

Calculation Name: 2Q0T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2Q0T

Chain ID: A

ChEMBL ID:

UniProt ID: Q13LR5

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	258
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3115760.092849
FMO2-HF: Nuclear repulsion	3016426.786251
FMO2-HF: Total energy	-99333.306599
FMO2-MP2: Total energy	-99627.507535

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:0:GLY)

Summations of interaction energy for fragment #1(A:0: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.
0.567	2.009	-0.006	-0.75	-0.686	0.004

Interaction energy analysis for fragmet #1(A:0:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / 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	2	THR	0	0.025	0.018	3.819	-0.450	0.992	-0.006	-0.750	-0.686	0.004
4	A	3	GLN	0	0.008	0.004	6.412	0.539	0.539	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.024	-0.018	9.098	-0.012	-0.012	0.000	0.000	0.000	0.000
6	A	5	THR	0	0.040	0.021	12.236	0.072	0.072	0.000	0.000	0.000	0.000
7	A	6	PRO	0	0.041	0.005	14.778	0.052	0.052	0.000	0.000	0.000	0.000
8	A	7	GLN	0	0.022	0.018	18.429	-0.039	-0.039	0.000	0.000	0.000	0.000
9	A	8	PRO	0	-0.009	0.013	20.249	0.011	0.011	0.000	0.000	0.000	0.000
10	A	9	ASP	-1	-0.821	-0.928	22.867	-0.213	-0.213	0.000	0.000	0.000	0.000
11	A	10	PRO	0	0.028	-0.005	26.671	0.001	0.001	0.000	0.000	0.000	0.000
12	A	11	SER	0	-0.020	-0.008	28.696	0.009	0.009	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.872	0.950	23.043	0.352	0.352	0.000	0.000	0.000	0.000
14	A	13	LEU	0	-0.039	-0.008	24.456	0.002	0.002	0.000	0.000	0.000	0.000
15	A	14	ARG	1	0.971	0.977	28.468	0.192	0.192	0.000	0.000	0.000	0.000
16	A	15	ASP	-1	-0.905	-0.948	32.050	-0.174	-0.174	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.916	-0.974	26.803	-0.294	-0.294	0.000	0.000	0.000	0.000
18	A	17	LEU	0	-0.010	-0.001	29.237	0.004	0.004	0.000	0.000	0.000	0.000
19	A	18	VAL	0	-0.028	0.002	31.938	0.010	0.010	0.000	0.000	0.000	0.000
20	A	19	ARG	1	0.897	0.957	30.993	0.210	0.210	0.000	0.000	0.000	0.000
21	A	20	LEU	0	-0.004	0.015	29.044	0.007	0.007	0.000	0.000	0.000	0.000
22	A	21	HIS	0	-0.008	-0.007	31.406	0.000	0.000	0.000	0.000	0.000	0.000
23	A	22	GLY	0	-0.003	0.011	35.284	0.010	0.010	0.000	0.000	0.000	0.000
24	A	23	LYS	1	0.892	0.939	37.818	0.112	0.112	0.000	0.000	0.000	0.000
25	A	24	ALA	0	0.045	0.025	36.509	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	25	SER	0	-0.024	-0.013	35.282	0.006	0.006	0.000	0.000	0.000	0.000
27	A	26	PRO	0	0.055	0.025	35.963	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.823	-0.926	33.807	-0.141	-0.141	0.000	0.000	0.000	0.000
29	A	28	TRP	0	-0.026	-0.034	27.246	-0.017	-0.017	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.948	-0.976	31.258	-0.164	-0.164	0.000	0.000	0.000	0.000
31	A	30	SER	0	-0.086	-0.067	32.243	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	31	LEU	0	0.023	0.002	26.950	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	32	VAL	0	-0.053	-0.018	27.303	-0.018	-0.018	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.775	0.869	27.751	0.139	0.139	0.000	0.000	0.000	0.000
35	A	34	LEU	0	-0.047	-0.010	27.162	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	35	ASP	-1	-0.847	-0.939	20.971	-0.387	-0.387	0.000	0.000	0.000	0.000
37	A	36	PRO	0	0.038	0.018	23.397	-0.018	-0.018	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.839	0.918	16.770	0.546	0.546	0.000	0.000	0.000	0.000
39	A	38	PHE	0	-0.001	0.019	19.953	-0.035	-0.035	0.000	0.000	0.000	0.000
40	A	39	VAL	0	0.016	0.004	21.261	0.000	0.000	0.000	0.000	0.000	0.000
41	A	40	ASP	-1	-0.818	-0.924	20.758	-0.433	-0.433	0.000	0.000	0.000	0.000
42	A	41	ALA	0	-0.057	-0.025	18.486	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	42	TYR	0	-0.008	-0.034	20.281	0.005	0.005	0.000	0.000	0.000	0.000
44	A	43	LEU	0	0.005	0.004	23.547	0.016	0.016	0.000	0.000	0.000	0.000
45	A	44	LYS	1	0.890	0.947	18.208	0.579	0.579	0.000	0.000	0.000	0.000
46	A	45	PHE	0	-0.058	-0.023	21.307	0.006	0.006	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.022	-0.005	22.720	0.018	0.018	0.000	0.000	0.000	0.000
48	A	47	GLY	0	0.031	0.033	25.588	0.020	0.020	0.000	0.000	0.000	0.000
49	A	48	VAL	0	-0.107	-0.064	22.268	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	49	PRO	0	0.064	0.038	25.385	0.010	0.010	0.000	0.000	0.000	0.000
51	A	50	GLN	0	0.038	0.026	29.003	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.884	0.959	21.857	0.351	0.351	0.000	0.000	0.000	0.000
53	A	52	ARG	1	0.811	0.890	24.714	0.230	0.230	0.000	0.000	0.000	0.000
54	A	53	ASN	0	-0.008	0.009	28.573	0.014	0.014	0.000	0.000	0.000	0.000
55	A	54	HIS	0	0.007	-0.011	29.953	0.000	0.000	0.000	0.000	0.000	0.000
56	A	55	LEU	0	-0.055	-0.004	33.535	0.013	0.013	0.000	0.000	0.000	0.000
57	A	56	ASP	-1	-0.808	-0.899	35.570	-0.118	-0.118	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.812	-0.921	35.934	-0.154	-0.154	0.000	0.000	0.000	0.000
59	A	58	LYS	1	0.912	0.968	37.865	0.089	0.089	0.000	0.000	0.000	0.000
60	A	59	THR	0	-0.022	-0.025	38.008	0.004	0.004	0.000	0.000	0.000	0.000
61	A	60	ARG	1	0.753	0.853	32.741	0.160	0.160	0.000	0.000	0.000	0.000
62	A	61	ALA	0	-0.063	-0.024	36.106	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	62	PHE	0	0.032	0.002	38.307	0.002	0.002	0.000	0.000	0.000	0.000
64	A	63	ILE	0	0.015	0.008	34.196	0.003	0.003	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.010	-0.009	34.670	0.001	0.001	0.000	0.000	0.000	0.000
66	A	65	LEU	0	-0.011	0.002	35.960	0.002	0.002	0.000	0.000	0.000	0.000
67	A	66	ALA	0	0.013	0.002	38.842	0.004	0.004	0.000	0.000	0.000	0.000
68	A	67	ALA	0	-0.029	-0.021	34.268	0.004	0.004	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.774	-0.882	35.094	-0.137	-0.137	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.017	-0.023	37.579	0.005	0.005	0.000	0.000	0.000	0.000
71	A	70	CYS	0	-0.016	0.010	38.467	0.004	0.004	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.047	0.008	40.516	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	72	THR	0	-0.024	-0.013	37.309	0.003	0.003	0.000	0.000	0.000	0.000
74	A	73	GLN	0	-0.079	-0.040	33.761	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	74	LEU	0	-0.032	-0.006	37.626	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	75	TYR	0	0.033	0.011	34.897	0.002	0.002	0.000	0.000	0.000	0.000
77	A	76	ALA	0	0.024	0.006	38.418	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	77	PRO	0	-0.006	-0.011	37.570	0.001	0.001	0.000	0.000	0.000	0.000
79	A	78	GLY	0	-0.005	0.012	37.136	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	79	VAL	0	0.020	0.020	37.802	0.000	0.000	0.000	0.000	0.000	0.000
81	A	80	ALA	0	0.004	0.006	41.081	0.001	0.001	0.000	0.000	0.000	0.000
82	A	81	ARG	1	0.873	0.943	35.334	0.148	0.148	0.000	0.000	0.000	0.000
83	A	82	HIS	0	0.068	0.015	34.720	0.001	0.001	0.000	0.000	0.000	0.000
84	A	83	ILE	0	0.023	0.025	39.865	0.002	0.002	0.000	0.000	0.000	0.000
85	A	84	GLU	-1	-0.895	-0.950	42.388	-0.094	-0.094	0.000	0.000	0.000	0.000
86	A	85	ARG	1	0.858	0.933	35.347	0.152	0.152	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.055	0.053	41.121	0.001	0.001	0.000	0.000	0.000	0.000
88	A	87	LEU	0	-0.027	-0.011	42.832	0.003	0.003	0.000	0.000	0.000	0.000
89	A	88	SER	0	-0.094	-0.056	42.162	0.001	0.001	0.000	0.000	0.000	0.000
90	A	89	PHE	0	-0.036	-0.027	37.790	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	90	GLY	0	-0.006	0.002	43.496	0.001	0.001	0.000	0.000	0.000	0.000
92	A	91	ALA	0	-0.073	-0.036	45.109	0.003	0.003	0.000	0.000	0.000	0.000
93	A	92	THR	0	-0.006	0.002	47.042	0.003	0.003	0.000	0.000	0.000	0.000
94	A	93	ARG	1	0.924	0.934	49.695	0.058	0.058	0.000	0.000	0.000	0.000
95	A	94	GLU	-1	-0.829	-0.920	51.445	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	95	GLU	-1	-0.821	-0.917	47.239	-0.082	-0.082	0.000	0.000	0.000	0.000
97	A	96	LEU	0	-0.009	-0.018	44.634	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.030	-0.003	47.674	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.684	-0.829	48.641	-0.067	-0.067	0.000	0.000	0.000	0.000
100	A	99	VAL	0	-0.004	-0.004	42.752	0.000	0.000	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.019	-0.013	45.053	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	101	GLU	-1	-0.897	-0.945	47.012	-0.057	-0.057	0.000	0.000	0.000	0.000
103	A	102	LEU	0	-0.023	-0.009	45.233	0.002	0.002	0.000	0.000	0.000	0.000
104	A	103	VAL	0	-0.027	-0.012	41.708	0.001	0.001	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.045	-0.028	44.296	0.001	0.001	0.000	0.000	0.000	0.000
106	A	105	THR	0	-0.057	-0.027	45.991	0.003	0.003	0.000	0.000	0.000	0.000
107	A	106	ILE	0	0.005	0.017	39.992	0.003	0.003	0.000	0.000	0.000	0.000
108	A	107	GLY	0	0.024	0.013	44.387	0.001	0.001	0.000	0.000	0.000	0.000
109	A	108	ILE	0	-0.022	-0.004	46.632	0.003	0.003	0.000	0.000	0.000	0.000
110	A	109	HIS	1	0.812	0.879	41.412	0.064	0.064	0.000	0.000	0.000	0.000
111	A	110	THR	0	0.011	0.012	45.177	0.001	0.001	0.000	0.000	0.000	0.000
112	A	111	SER	0	0.019	0.012	46.989	0.002	0.002	0.000	0.000	0.000	0.000
113	A	112	ASN	0	-0.032	-0.018	45.643	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	113	VAL	0	0.000	-0.001	42.431	0.001	0.001	0.000	0.000	0.000	0.000
115	A	114	GLY	0	0.023	0.009	45.517	0.002	0.002	0.000	0.000	0.000	0.000
116	A	115	VAL	0	-0.008	0.005	48.460	0.002	0.002	0.000	0.000	0.000	0.000
117	A	116	PRO	0	-0.029	-0.027	47.756	0.002	0.002	0.000	0.000	0.000	0.000
118	A	117	VAL	0	0.053	0.040	46.233	0.002	0.002	0.000	0.000	0.000	0.000
119	A	118	LEU	0	0.002	0.008	49.192	0.002	0.002	0.000	0.000	0.000	0.000
120	A	119	LEU	0	-0.017	-0.029	52.776	0.002	0.002	0.000	0.000	0.000	0.000
121	A	120	GLU	-1	-0.957	-0.966	48.040	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	121	VAL	0	0.049	0.027	51.213	0.001	0.001	0.000	0.000	0.000	0.000
123	A	122	LEU	0	-0.047	-0.029	53.631	0.001	0.001	0.000	0.000	0.000	0.000
124	A	123	GLU	-1	-0.842	-0.914	55.201	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.974	-0.979	50.895	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.958	-0.974	55.835	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	126	GLY	0	-0.079	-0.027	58.562	0.000	0.000	0.000	0.000	0.000	0.000
128	A	127	LEU	0	-0.082	-0.053	59.422	0.000	0.000	0.000	0.000	0.000	0.000
129	A	128	ARG	1	0.754	0.848	56.676	0.014	0.014	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.892	0.945	60.616	0.007	0.007	0.000	0.000	0.000	0.000
131	A	130	GLY	0	-0.003	-0.003	59.646	0.000	0.000	0.000	0.000	0.000	0.000
132	A	131	ALA	0	-0.026	-0.016	58.901	0.000	0.000	0.000	0.000	0.000	0.000
133	A	132	PRO	0	-0.010	0.004	60.917	0.001	0.001	0.000	0.000	0.000	0.000
134	A	133	PRO	0	-0.021	-0.021	63.324	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.009	0.008	60.229	0.000	0.000	0.000	0.000	0.000	0.000
136	A	135	ASP	-1	-0.827	-0.914	64.462	-0.019	-0.019	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-0.910	-0.965	66.272	-0.019	-0.019	0.000	0.000	0.000	0.000
138	A	137	ARG	1	0.843	0.918	64.327	0.024	0.024	0.000	0.000	0.000	0.000
139	A	138	ARG	1	0.867	0.918	61.938	0.019	0.019	0.000	0.000	0.000	0.000
140	A	139	GLN	0	-0.037	-0.020	61.942	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.873	0.931	62.736	0.026	0.026	0.000	0.000	0.000	0.000
142	A	141	LEU	0	0.033	0.015	59.886	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	142	LYS	1	0.856	0.923	56.794	0.021	0.021	0.000	0.000	0.000	0.000
144	A	143	ALA	0	0.022	0.016	57.914	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	144	GLU	-1	-0.849	-0.917	59.012	-0.031	-0.031	0.000	0.000	0.000	0.000
146	A	145	PHE	0	-0.015	-0.002	50.697	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.946	-0.976	54.215	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	147	THR	0	-0.065	-0.024	54.540	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	148	ASN	0	-0.049	-0.027	54.677	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	149	ARG	1	0.856	0.927	49.881	0.043	0.043	0.000	0.000	0.000	0.000
151	A	150	GLY	0	0.016	0.017	49.999	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	151	TYR	0	-0.126	-0.067	47.695	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	TRP	0	0.058	0.012	50.334	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	153	HIS	0	-0.002	-0.004	45.177	0.000	0.000	0.000	0.000	0.000	0.000
155	A	154	PRO	0	0.055	0.014	48.828	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	THR	0	0.019	0.007	47.382	0.001	0.001	0.000	0.000	0.000	0.000
157	A	156	TRP	0	-0.023	-0.005	48.254	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.799	-0.881	52.386	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	158	GLY	0	0.045	0.018	53.535	0.001	0.001	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.011	-0.011	52.654	0.000	0.000	0.000	0.000	0.000	0.000
161	A	160	LEU	0	-0.032	0.002	54.994	0.000	0.000	0.000	0.000	0.000	0.000
162	A	161	GLU	-1	-0.793	-0.870	57.785	-0.017	-0.017	0.000	0.000	0.000	0.000
163	A	162	LEU	0	-0.029	-0.024	55.798	0.001	0.001	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.856	-0.932	57.470	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	164	PRO	0	-0.011	-0.005	58.772	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	165	ASP	-1	-0.828	-0.905	60.731	-0.026	-0.026	0.000	0.000	0.000	0.000
167	A	166	LEU	0	-0.013	-0.002	53.940	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	167	PHE	0	-0.054	-0.033	54.779	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.890	-0.950	56.770	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	169	ALA	0	0.039	0.021	58.354	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	TYR	0	0.009	-0.003	48.679	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.005	0.005	54.032	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	172	GLU	-1	-0.835	-0.894	55.450	-0.040	-0.040	0.000	0.000	0.000	0.000
174	A	173	PHE	0	-0.033	-0.030	50.345	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	174	SER	0	-0.038	-0.038	50.577	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	175	SER	0	-0.054	-0.047	51.692	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	176	VAL	0	-0.001	0.015	54.432	0.000	0.000	0.000	0.000	0.000	0.000
178	A	177	PRO	0	0.036	0.009	49.969	0.000	0.000	0.000	0.000	0.000	0.000
179	A	178	TRP	0	-0.096	-0.044	47.466	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	179	ARG	1	0.854	0.933	53.223	0.042	0.042	0.000	0.000	0.000	0.000
181	A	180	THR	0	-0.023	-0.020	56.060	0.002	0.002	0.000	0.000	0.000	0.000
182	A	181	GLY	0	-0.012	0.020	52.503	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	182	VAL	0	-0.044	-0.042	50.576	0.001	0.001	0.000	0.000	0.000	0.000
184	A	183	LEU	0	-0.075	-0.031	45.294	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	184	SER	0	0.020	0.005	45.027	0.003	0.003	0.000	0.000	0.000	0.000
186	A	185	PRO	0	0.065	0.018	46.276	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	186	LYS	1	0.887	0.954	39.579	0.096	0.096	0.000	0.000	0.000	0.000
188	A	187	ILE	0	0.016	0.007	41.617	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.885	0.957	42.437	0.061	0.061	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.756	-0.891	41.592	-0.068	-0.068	0.000	0.000	0.000	0.000
191	A	190	PHE	0	0.007	-0.006	37.512	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	191	MET	0	0.002	0.013	38.568	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	192	TYR	0	-0.023	-0.009	40.250	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	CYS	0	-0.073	-0.033	35.946	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	ALA	0	0.011	0.015	35.400	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	195	PHE	0	0.011	0.005	35.415	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	196	ASP	-1	-0.831	-0.935	36.722	-0.075	-0.075	0.000	0.000	0.000	0.000
198	A	197	ALA	0	-0.028	-0.026	31.847	0.002	0.002	0.000	0.000	0.000	0.000
199	A	198	SER	0	0.059	0.060	31.462	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	199	ALA	0	0.023	-0.005	28.690	0.008	0.008	0.000	0.000	0.000	0.000
201	A	200	THR	0	-0.039	-0.017	30.731	0.009	0.009	0.000	0.000	0.000	0.000
202	A	201	HIS	0	-0.012	0.010	33.991	0.012	0.012	0.000	0.000	0.000	0.000
203	A	202	LEU	0	-0.005	0.015	29.610	0.005	0.005	0.000	0.000	0.000	0.000
204	A	203	TYR	0	0.031	0.029	33.647	0.008	0.008	0.000	0.000	0.000	0.000
205	A	204	VAL	0	0.024	-0.009	33.341	0.000	0.000	0.000	0.000	0.000	0.000
206	A	205	PRO	0	-0.013	-0.010	36.135	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	206	GLY	0	0.009	0.018	39.795	0.001	0.001	0.000	0.000	0.000	0.000
208	A	207	LEU	0	0.051	0.027	32.688	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	208	LYS	1	0.952	0.966	36.730	0.051	0.051	0.000	0.000	0.000	0.000
210	A	209	LEU	0	-0.082	-0.033	37.800	0.000	0.000	0.000	0.000	0.000	0.000
211	A	210	HIS	1	0.882	0.915	39.952	0.068	0.068	0.000	0.000	0.000	0.000
212	A	211	ILE	0	0.071	0.043	33.751	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	212	ARG	1	0.901	0.962	37.927	0.054	0.054	0.000	0.000	0.000	0.000
214	A	213	ASN	0	-0.029	-0.015	40.291	0.003	0.003	0.000	0.000	0.000	0.000
215	A	214	ALA	0	0.037	0.018	38.876	0.001	0.001	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.034	-0.021	35.956	0.000	0.000	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.905	0.957	40.041	0.054	0.054	0.000	0.000	0.000	0.000
218	A	217	TYR	0	-0.011	-0.001	43.457	0.003	0.003	0.000	0.000	0.000	0.000
219	A	218	GLY	0	-0.002	0.004	42.106	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	219	ALA	0	-0.041	-0.019	37.451	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	220	THR	0	0.030	0.025	34.796	0.002	0.002	0.000	0.000	0.000	0.000
222	A	221	ALA	0	0.030	-0.002	31.078	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	222	GLU	-1	-0.932	-0.967	29.357	-0.144	-0.144	0.000	0.000	0.000	0.000
224	A	223	GLU	-1	-0.818	-0.913	30.898	-0.119	-0.119	0.000	0.000	0.000	0.000
225	A	224	LEU	0	-0.012	-0.010	33.121	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	225	MET	0	-0.023	-0.004	24.784	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	226	GLU	-1	-0.731	-0.861	28.635	-0.185	-0.185	0.000	0.000	0.000	0.000
228	A	227	LEU	0	0.004	0.000	30.038	-0.005	-0.005	0.000	0.000	0.000	0.000
229	A	228	LEU	0	-0.012	-0.017	28.212	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	229	GLU	-1	-0.886	-0.929	25.355	-0.253	-0.253	0.000	0.000	0.000	0.000
231	A	230	ILE	0	-0.005	-0.001	27.254	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	231	VAL	0	-0.005	0.001	30.010	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	232	SER	0	-0.048	-0.040	25.031	0.003	0.003	0.000	0.000	0.000	0.000
234	A	233	VAL	0	-0.022	0.007	25.903	-0.013	-0.013	0.000	0.000	0.000	0.000
235	A	234	THR	0	-0.016	-0.010	27.191	0.000	0.000	0.000	0.000	0.000	0.000
236	A	235	GLY	0	0.027	0.015	26.740	0.010	0.010	0.000	0.000	0.000	0.000
237	A	236	ILE	0	-0.038	-0.012	25.250	0.002	0.002	0.000	0.000	0.000	0.000
238	A	237	HIS	1	0.800	0.870	27.772	0.154	0.154	0.000	0.000	0.000	0.000
239	A	238	GLY	0	0.012	0.018	29.018	0.010	0.010	0.000	0.000	0.000	0.000
240	A	239	ALA	0	-0.010	-0.008	26.586	0.006	0.006	0.000	0.000	0.000	0.000
241	A	240	GLU	-1	-0.819	-0.893	28.636	-0.161	-0.161	0.000	0.000	0.000	0.000
242	A	241	LEU	0	-0.006	0.003	31.818	0.008	0.008	0.000	0.000	0.000	0.000
243	A	242	GLY	0	0.003	-0.005	31.223	0.008	0.008	0.000	0.000	0.000	0.000
244	A	243	ALA	0	0.022	0.021	30.017	0.005	0.005	0.000	0.000	0.000	0.000
245	A	244	PRO	0	0.060	0.016	31.600	0.005	0.005	0.000	0.000	0.000	0.000
246	A	245	LEU	0	-0.012	-0.001	34.873	0.008	0.008	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.000	0.006	28.859	0.008	0.008	0.000	0.000	0.000	0.000
248	A	247	GLU	-1	-0.738	-0.837	32.767	-0.140	-0.140	0.000	0.000	0.000	0.000
249	A	248	ALA	0	-0.021	-0.004	34.630	0.007	0.007	0.000	0.000	0.000	0.000
250	A	249	ALA	0	-0.046	-0.036	35.373	0.007	0.007	0.000	0.000	0.000	0.000
251	A	250	LEU	0	0.026	0.011	31.067	0.006	0.006	0.000	0.000	0.000	0.000
252	A	251	LYS	1	0.948	0.972	35.617	0.093	0.093	0.000	0.000	0.000	0.000
253	A	252	ARG	1	0.924	0.962	38.631	0.080	0.080	0.000	0.000	0.000	0.000
254	A	253	SER	0	-0.080	-0.034	37.087	0.005	0.005	0.000	0.000	0.000	0.000
255	A	254	GLY	0	0.046	0.029	39.313	0.003	0.003	0.000	0.000	0.000	0.000
256	A	255	ALA	0	-0.003	0.005	34.137	0.000	0.000	0.000	0.000	0.000	0.000
257	A	256	ALA	0	-0.052	-0.027	35.764	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	257	ALA	0	-0.027	0.002	37.570	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:0:GLY)