FMO DATABASE

FMODB ID: 89NRY

Calculation Name: 5GV1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GV1

Chain ID: A

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-22

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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3863139.893418
FMO2-HF: Nuclear repulsion	3757373.989053
FMO2-HF: Total energy	-105765.904365
FMO2-MP2: Total energy	-106076.222597

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:GLN)

Summations of interaction energy for fragment #1(A:4:GLN)

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.
-2.921	-0.527	-0.017	-1.173	-1.205	0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.003

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	VAL	0	0.013	0.021	3.887	0.885	3.173	-0.016	-1.156	-1.117	0.002
4	A	7	LYS	1	0.782	0.887	5.752	-2.408	-2.408	0.000	0.000	0.000	0.000
5	A	8	PRO	0	0.012	0.010	9.222	-0.031	-0.031	0.000	0.000	0.000	0.000
6	A	9	THR	0	-0.018	-0.023	11.990	0.069	0.069	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.789	-0.857	14.546	0.030	0.030	0.000	0.000	0.000	0.000
8	A	11	GLU	-1	-0.900	-0.953	17.422	0.131	0.131	0.000	0.000	0.000	0.000
9	A	12	ARG	1	0.826	0.883	19.395	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	13	ILE	0	-0.053	-0.013	15.760	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	14	ILE	0	-0.011	-0.004	20.192	0.010	0.010	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.743	-0.827	21.854	0.354	0.354	0.000	0.000	0.000	0.000
13	A	16	PRO	0	-0.018	-0.012	20.724	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	17	SER	0	-0.098	-0.063	23.859	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	18	THR	0	-0.030	-0.051	25.562	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	19	ALA	0	0.007	0.034	26.915	-0.022	-0.022	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.053	-0.048	28.772	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	21	THR	0	0.004	0.002	32.101	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	22	GLN	0	-0.066	-0.049	33.999	0.009	0.009	0.000	0.000	0.000	0.000
20	A	23	LEU	0	-0.007	0.019	32.114	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	24	THR	0	-0.018	-0.025	36.714	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	25	GLY	0	0.030	0.007	39.014	0.000	0.000	0.000	0.000	0.000	0.000
23	A	26	GLY	0	0.032	0.032	38.272	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	27	VAL	0	-0.031	-0.005	37.853	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	28	THR	0	-0.005	-0.005	38.898	0.004	0.004	0.000	0.000	0.000	0.000
26	A	29	TYR	0	-0.001	0.007	37.103	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	30	ASN	0	0.026	-0.006	41.168	0.007	0.007	0.000	0.000	0.000	0.000
28	A	31	THR	0	0.041	0.021	42.396	0.000	0.000	0.000	0.000	0.000	0.000
29	A	32	THR	0	0.019	0.020	39.403	0.003	0.003	0.000	0.000	0.000	0.000
30	A	33	SER	0	-0.016	0.005	36.154	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	34	GLY	0	0.018	0.022	38.918	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	35	GLY	0	0.038	0.025	34.795	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	36	ASN	0	0.064	0.037	30.319	0.009	0.009	0.000	0.000	0.000	0.000
34	A	37	LYS	1	0.801	0.899	33.024	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	38	PRO	0	0.022	0.015	32.747	0.004	0.004	0.000	0.000	0.000	0.000
36	A	39	LEU	0	0.004	0.007	31.054	0.005	0.005	0.000	0.000	0.000	0.000
37	A	40	ALA	0	-0.003	-0.010	33.991	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	41	GLY	0	0.030	0.016	34.406	0.005	0.005	0.000	0.000	0.000	0.000
39	A	42	SER	0	0.006	0.004	30.150	0.002	0.002	0.000	0.000	0.000	0.000
40	A	43	PRO	0	-0.031	-0.007	25.863	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	44	TYR	0	-0.069	-0.046	23.616	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	45	GLY	0	0.017	0.007	28.211	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	46	TYR	0	-0.010	-0.018	29.517	0.009	0.009	0.000	0.000	0.000	0.000
44	A	47	GLU	-1	-0.839	-0.917	32.009	0.010	0.010	0.000	0.000	0.000	0.000
45	A	48	THR	0	0.014	-0.008	33.509	0.007	0.007	0.000	0.000	0.000	0.000
46	A	49	TRP	0	-0.044	-0.010	36.312	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	50	ILE	0	0.019	-0.011	37.989	0.006	0.006	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.840	-0.912	41.375	0.030	0.030	0.000	0.000	0.000	0.000
49	A	52	THR	0	0.011	-0.010	43.449	0.001	0.001	0.000	0.000	0.000	0.000
50	A	53	GLY	0	-0.020	0.002	46.785	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	54	GLY	0	-0.022	-0.005	45.908	0.001	0.001	0.000	0.000	0.000	0.000
52	A	55	GLY	0	-0.018	-0.008	46.596	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	56	VAL	0	0.010	0.003	45.488	0.000	0.000	0.000	0.000	0.000	0.000
54	A	57	CYS	0	-0.033	-0.010	40.863	0.005	0.005	0.000	0.000	0.000	0.000
55	A	58	SER	0	-0.042	-0.016	40.878	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.002	0.004	33.344	0.006	0.006	0.000	0.000	0.000	0.000
57	A	60	THR	0	-0.023	-0.030	36.897	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	61	TRP	0	-0.008	0.002	31.039	0.004	0.004	0.000	0.000	0.000	0.000
59	A	62	TYR	0	-0.054	-0.062	33.474	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.036	0.030	33.916	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	64	ALA	0	-0.014	-0.013	30.971	0.006	0.006	0.000	0.000	0.000	0.000
62	A	65	ASP	-1	-0.917	-0.962	30.394	0.043	0.043	0.000	0.000	0.000	0.000
63	A	66	GLN	0	-0.019	-0.022	31.896	0.012	0.012	0.000	0.000	0.000	0.000
64	A	67	GLY	0	0.059	0.019	29.783	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	68	GLY	0	0.026	0.005	26.155	0.011	0.011	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.021	0.038	26.164	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.004	-0.011	26.146	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	71	ALA	0	-0.007	0.012	28.218	0.003	0.003	0.000	0.000	0.000	0.000
69	A	72	PHE	0	-0.004	-0.018	29.028	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	73	LYS	1	0.886	0.948	32.912	-0.076	-0.076	0.000	0.000	0.000	0.000
71	A	74	ALA	0	0.010	-0.006	35.480	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	75	THR	0	-0.027	-0.018	37.192	0.004	0.004	0.000	0.000	0.000	0.000
73	A	76	TRP	0	-0.025	-0.019	36.553	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	77	THR	0	0.024	-0.016	42.110	0.004	0.004	0.000	0.000	0.000	0.000
75	A	78	ASN	0	-0.079	-0.037	45.230	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	79	PRO	0	-0.004	0.014	40.887	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	80	HIS	0	0.006	0.001	42.803	0.004	0.004	0.000	0.000	0.000	0.000
78	A	81	ASH	0	-0.115	-0.085	35.451	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	82	PHE	0	0.034	0.026	36.529	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	83	LEU	0	0.009	0.003	31.625	0.007	0.007	0.000	0.000	0.000	0.000
81	A	84	GLY	0	0.018	0.010	33.678	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	85	ARG	1	0.770	0.853	28.530	-0.031	-0.031	0.000	0.000	0.000	0.000
83	A	86	LEU	0	-0.034	-0.013	28.697	-0.014	-0.014	0.000	0.000	0.000	0.000
84	A	87	GLY	0	0.047	0.021	25.162	0.019	0.019	0.000	0.000	0.000	0.000
85	A	88	TYR	0	0.036	0.023	19.207	-0.020	-0.020	0.000	0.000	0.000	0.000
86	A	89	PHE	0	0.007	-0.018	24.151	0.010	0.010	0.000	0.000	0.000	0.000
87	A	90	TRP	0	-0.007	-0.007	18.601	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	91	ASN	0	0.008	0.008	24.911	0.004	0.004	0.000	0.000	0.000	0.000
89	A	92	GLU	-1	-0.790	-0.844	22.166	-0.162	-0.162	0.000	0.000	0.000	0.000
90	A	93	ASN	0	-0.090	-0.052	24.455	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	94	LYS	1	0.864	0.928	19.290	0.182	0.182	0.000	0.000	0.000	0.000
92	A	95	PRO	0	0.036	0.023	16.340	0.028	0.028	0.000	0.000	0.000	0.000
93	A	96	TYR	0	-0.023	-0.066	11.246	-0.032	-0.032	0.000	0.000	0.000	0.000
94	A	97	SER	0	-0.016	-0.006	11.616	0.021	0.021	0.000	0.000	0.000	0.000
95	A	98	HIS	0	0.009	0.021	12.612	-0.104	-0.104	0.000	0.000	0.000	0.000
96	A	99	TYR	0	-0.043	-0.050	15.011	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.859	-0.927	10.223	-0.939	-0.939	0.000	0.000	0.000	0.000
98	A	101	ASN	0	-0.051	-0.022	7.221	0.314	0.314	0.000	0.000	0.000	0.000
99	A	102	ILE	0	-0.010	-0.005	10.992	0.069	0.069	0.000	0.000	0.000	0.000
100	A	103	TYR	0	0.007	0.001	9.241	0.271	0.271	0.000	0.000	0.000	0.000
101	A	104	CYS	0	-0.016	-0.003	15.559	-0.065	-0.065	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.029	0.037	19.023	0.065	0.065	0.000	0.000	0.000	0.000
103	A	106	PHE	0	0.008	-0.021	20.906	-0.044	-0.044	0.000	0.000	0.000	0.000
104	A	107	ASN	0	0.037	-0.002	24.243	0.011	0.011	0.000	0.000	0.000	0.000
105	A	108	TYR	0	-0.021	-0.014	26.951	-0.015	-0.015	0.000	0.000	0.000	0.000
106	A	109	THR	0	-0.026	0.001	30.736	0.006	0.006	0.000	0.000	0.000	0.000
107	A	110	ARG	1	0.742	0.834	31.956	-0.161	-0.161	0.000	0.000	0.000	0.000
108	A	111	SER	0	0.011	0.020	35.626	0.001	0.001	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.040	0.013	37.034	0.008	0.008	0.000	0.000	0.000	0.000
110	A	113	ARG	1	0.889	0.960	37.938	-0.120	-0.120	0.000	0.000	0.000	0.000
111	A	114	LYS	1	0.935	0.961	38.655	-0.090	-0.090	0.000	0.000	0.000	0.000
112	A	115	THR	0	-0.016	-0.011	39.244	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.014	0.023	36.901	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.039	0.035	38.593	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	118	ASP	-1	-0.863	-0.942	38.937	0.087	0.087	0.000	0.000	0.000	0.000
116	A	119	TYR	0	-0.044	-0.023	34.375	0.005	0.005	0.000	0.000	0.000	0.000
117	A	120	SER	0	0.031	0.016	33.874	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	121	TYR	0	0.001	-0.008	28.581	0.014	0.014	0.000	0.000	0.000	0.000
119	A	122	ILE	0	0.026	0.020	27.805	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	123	GLY	0	0.009	0.015	24.363	0.023	0.023	0.000	0.000	0.000	0.000
121	A	124	ILE	0	-0.028	-0.008	19.959	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	125	TYR	0	-0.001	-0.028	23.021	0.004	0.004	0.000	0.000	0.000	0.000
123	A	126	GLY	0	-0.011	-0.010	23.761	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	127	TRP	0	0.060	0.013	24.643	0.001	0.001	0.000	0.000	0.000	0.000
125	A	128	SER	0	-0.058	-0.053	21.742	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	129	ARG	1	0.848	0.926	23.864	0.042	0.042	0.000	0.000	0.000	0.000
127	A	130	ASN	0	0.028	-0.001	22.729	-0.028	-0.028	0.000	0.000	0.000	0.000
128	A	131	PRO	0	0.025	0.014	24.925	0.011	0.011	0.000	0.000	0.000	0.000
129	A	132	SER	0	0.015	0.012	23.690	0.005	0.005	0.000	0.000	0.000	0.000
130	A	133	ALA	0	-0.015	0.008	25.345	0.000	0.000	0.000	0.000	0.000	0.000
131	A	134	SER	0	-0.016	-0.014	26.265	0.000	0.000	0.000	0.000	0.000	0.000
132	A	135	ASN	0	0.013	0.000	28.271	0.003	0.003	0.000	0.000	0.000	0.000
133	A	136	SER	0	0.029	0.008	29.646	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	137	ASN	0	-0.018	-0.024	31.547	0.001	0.001	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.795	-0.885	25.716	0.023	0.023	0.000	0.000	0.000	0.000
136	A	139	ARG	1	0.863	0.936	26.309	0.046	0.046	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.047	-0.004	27.630	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	141	ILE	0	-0.032	-0.011	22.741	0.007	0.007	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.738	-0.822	25.842	0.054	0.054	0.000	0.000	0.000	0.000
140	A	143	TYR	0	-0.050	-0.063	20.802	0.013	0.013	0.000	0.000	0.000	0.000
141	A	144	TYR	0	-0.021	-0.026	23.357	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	145	ILE	0	-0.054	-0.029	17.414	0.016	0.016	0.000	0.000	0.000	0.000
143	A	146	VAL	0	-0.010	0.005	21.420	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.691	-0.824	20.564	0.423	0.423	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.745	-0.832	24.164	0.203	0.203	0.000	0.000	0.000	0.000
146	A	149	TRP	0	-0.008	-0.004	27.976	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	150	PHE	0	0.059	0.020	31.358	0.006	0.006	0.000	0.000	0.000	0.000
148	A	151	GLY	0	-0.005	0.003	34.056	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	152	ASN	0	0.007	0.006	35.671	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	153	GLN	0	-0.052	-0.049	39.016	0.001	0.001	0.000	0.000	0.000	0.000
151	A	154	TRP	0	-0.008	0.004	39.793	0.001	0.001	0.000	0.000	0.000	0.000
152	A	155	GLN	0	-0.052	-0.049	32.055	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	156	ALA	0	0.002	-0.007	35.588	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.779	-0.875	33.611	0.158	0.158	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.060	-0.022	31.887	0.009	0.009	0.000	0.000	0.000	0.000
156	A	159	SER	0	-0.038	-0.013	30.237	0.012	0.012	0.000	0.000	0.000	0.000
157	A	160	PRO	0	0.006	0.020	26.612	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	161	MET	0	0.011	0.034	28.476	-0.012	-0.012	0.000	0.000	0.000	0.000
159	A	162	GLY	0	0.066	0.015	28.605	0.016	0.016	0.000	0.000	0.000	0.000
160	A	163	ILE	0	0.025	0.014	29.591	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	164	ASN	0	-0.070	-0.031	31.660	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	165	THR	0	-0.038	-0.013	32.242	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	166	THR	0	0.009	-0.004	28.197	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.012	0.028	31.518	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.013	0.001	30.181	0.010	0.010	0.000	0.000	0.000	0.000
166	A	169	THR	0	-0.071	-0.045	28.028	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	170	VAL	0	0.008	0.005	24.708	0.004	0.004	0.000	0.000	0.000	0.000
168	A	171	MET	0	-0.010	-0.007	21.912	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	172	GLY	0	0.018	0.010	20.590	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	173	SER	0	-0.011	0.003	19.199	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	PHE	0	-0.002	-0.014	12.025	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	175	THR	0	0.029	0.009	13.875	-0.112	-0.112	0.000	0.000	0.000	0.000
173	A	176	VAL	0	0.028	0.035	11.344	0.215	0.215	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.766	-0.851	13.324	0.662	0.662	0.000	0.000	0.000	0.000
175	A	178	GLY	0	0.028	0.022	14.989	-0.113	-0.113	0.000	0.000	0.000	0.000
176	A	179	SER	0	-0.034	-0.035	16.881	-0.101	-0.101	0.000	0.000	0.000	0.000
177	A	180	SER	0	-0.016	0.003	17.186	0.046	0.046	0.000	0.000	0.000	0.000
178	A	181	TYR	0	-0.014	-0.035	17.377	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	182	GLN	0	0.004	0.005	19.514	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	183	ILE	0	-0.047	-0.015	17.495	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	184	ILE	0	-0.009	-0.004	21.494	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.866	0.923	24.070	-0.041	-0.041	0.000	0.000	0.000	0.000
183	A	186	ASN	0	0.018	-0.003	25.895	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	187	THR	0	-0.003	-0.004	29.176	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	188	ARG	1	0.910	0.975	31.825	-0.052	-0.052	0.000	0.000	0.000	0.000
186	A	189	VAL	0	0.007	-0.021	33.976	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	190	ASN	0	-0.044	-0.023	37.023	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	191	GLN	0	-0.009	0.010	35.890	0.008	0.008	0.000	0.000	0.000	0.000
189	A	192	PRO	0	0.095	0.047	36.965	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	193	SER	0	-0.019	-0.015	32.818	0.002	0.002	0.000	0.000	0.000	0.000
191	A	194	ILE	0	-0.035	-0.009	28.903	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.861	-0.911	31.563	-0.032	-0.032	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.033	0.024	35.260	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	197	ASP	-1	-0.889	-0.936	37.145	0.021	0.021	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.815	0.900	33.833	0.006	0.006	0.000	0.000	0.000	0.000
196	A	199	THR	0	0.004	0.007	33.762	0.006	0.006	0.000	0.000	0.000	0.000
197	A	200	PHE	0	-0.053	-0.009	29.815	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	201	VAL	0	-0.012	0.002	25.844	0.007	0.007	0.000	0.000	0.000	0.000
199	A	202	GLN	0	0.014	-0.004	26.739	0.000	0.000	0.000	0.000	0.000	0.000
200	A	203	TYR	0	-0.038	-0.048	20.556	0.006	0.006	0.000	0.000	0.000	0.000
201	A	204	PHE	0	0.056	0.017	23.185	0.001	0.001	0.000	0.000	0.000	0.000
202	A	205	SER	0	-0.016	-0.008	17.662	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	206	ILE	0	-0.001	-0.001	20.860	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	ARG	1	0.806	0.892	18.432	-0.471	-0.471	0.000	0.000	0.000	0.000
205	A	208	GLN	0	0.000	-0.032	22.164	-0.031	-0.031	0.000	0.000	0.000	0.000
206	A	209	SER	0	0.020	0.014	22.622	-0.022	-0.022	0.000	0.000	0.000	0.000
207	A	210	PRO	0	-0.009	-0.005	23.853	0.028	0.028	0.000	0.000	0.000	0.000
208	A	211	ARG	1	0.751	0.862	18.362	-0.472	-0.472	0.000	0.000	0.000	0.000
209	A	212	LYS	1	0.872	0.917	26.057	-0.208	-0.208	0.000	0.000	0.000	0.000
210	A	213	SER	0	0.007	0.004	25.293	-0.025	-0.025	0.000	0.000	0.000	0.000
211	A	214	GLY	0	-0.034	-0.012	21.370	0.028	0.028	0.000	0.000	0.000	0.000
212	A	215	THR	0	0.058	0.023	15.783	-0.060	-0.060	0.000	0.000	0.000	0.000
213	A	216	ILE	0	-0.031	0.003	16.625	0.068	0.068	0.000	0.000	0.000	0.000
214	A	217	SER	0	0.020	-0.037	11.089	-0.017	-0.017	0.000	0.000	0.000	0.000
215	A	218	ILE	0	-0.013	-0.005	12.771	0.025	0.025	0.000	0.000	0.000	0.000
216	A	219	THR	0	0.001	-0.011	10.558	0.043	0.043	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.765	-0.866	7.507	0.990	0.990	0.000	0.000	0.000	0.000
218	A	221	HIS	0	-0.013	-0.002	10.787	-0.019	-0.019	0.000	0.000	0.000	0.000
219	A	222	PHE	0	0.023	0.015	13.387	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.833	0.909	6.024	0.400	0.400	0.000	0.000	0.000	0.000
221	A	224	LYS	1	0.882	0.953	11.218	-0.429	-0.429	0.000	0.000	0.000	0.000
222	A	225	TRP	0	0.025	-0.014	13.193	-0.052	-0.052	0.000	0.000	0.000	0.000
223	A	226	GLU	-1	-0.801	-0.855	12.256	-0.195	-0.195	0.000	0.000	0.000	0.000
224	A	227	LYS	1	0.774	0.866	9.718	-0.021	-0.021	0.000	0.000	0.000	0.000
225	A	228	LEU	0	-0.026	-0.005	14.656	0.007	0.007	0.000	0.000	0.000	0.000
226	A	229	GLY	0	0.001	0.002	17.718	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	230	MET	0	-0.066	-0.005	18.961	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	231	LYS	1	0.967	0.971	18.152	0.081	0.081	0.000	0.000	0.000	0.000
229	A	232	LEU	0	0.059	0.036	16.585	0.006	0.006	0.000	0.000	0.000	0.000
230	A	233	GLY	0	-0.029	0.012	19.492	0.006	0.006	0.000	0.000	0.000	0.000
231	A	234	ASP	-1	-0.918	-0.976	19.244	-0.146	-0.146	0.000	0.000	0.000	0.000
232	A	235	ASN	0	0.026	0.010	21.157	-0.012	-0.012	0.000	0.000	0.000	0.000
233	A	236	MET	0	0.020	0.032	18.302	0.021	0.021	0.000	0.000	0.000	0.000
234	A	237	TYR	0	-0.038	-0.024	22.158	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	238	GLU	-1	-0.780	-0.876	23.949	0.026	0.026	0.000	0.000	0.000	0.000
236	A	239	CYS	0	-0.067	-0.011	20.039	0.013	0.013	0.000	0.000	0.000	0.000
237	A	240	LYS	1	0.812	0.919	22.328	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	241	PHE	0	0.053	0.021	23.628	0.016	0.016	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.047	-0.024	25.693	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	243	ILE	0	-0.016	0.004	28.621	0.016	0.016	0.000	0.000	0.000	0.000
241	A	244	GLU	-1	-0.742	-0.849	31.542	0.075	0.075	0.000	0.000	0.000	0.000
242	A	245	ALA	0	-0.013	-0.016	33.431	0.010	0.010	0.000	0.000	0.000	0.000
243	A	246	GLY	0	0.023	0.022	36.795	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	247	ALA	0	0.010	-0.004	38.669	-0.006	-0.006	0.000	0.000	0.000	0.000
245	A	248	GLY	0	-0.022	-0.007	40.965	0.004	0.004	0.000	0.000	0.000	0.000
246	A	249	GLU	-1	-0.870	-0.929	43.040	0.056	0.056	0.000	0.000	0.000	0.000
247	A	250	GLY	0	-0.021	-0.010	40.539	0.004	0.004	0.000	0.000	0.000	0.000
248	A	251	PHE	0	0.002	-0.004	37.626	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	252	PHE	0	0.025	0.007	29.443	0.009	0.009	0.000	0.000	0.000	0.000
250	A	253	ASP	-1	-0.760	-0.850	34.188	0.090	0.090	0.000	0.000	0.000	0.000
251	A	254	ALA	0	-0.013	-0.006	29.514	0.011	0.011	0.000	0.000	0.000	0.000
252	A	255	ARG	1	0.874	0.936	30.837	-0.175	-0.175	0.000	0.000	0.000	0.000
253	A	256	LEU	0	-0.014	-0.013	23.746	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	257	ILE	0	-0.048	-0.016	24.822	0.013	0.013	0.000	0.000	0.000	0.000
255	A	258	GLN	0	-0.024	-0.008	21.842	0.009	0.009	0.000	0.000	0.000	0.000
256	A	259	PHE	0	0.011	-0.007	19.986	0.036	0.036	0.000	0.000	0.000	0.000
257	A	260	TYR	0	0.019	-0.002	15.114	0.012	0.012	0.000	0.000	0.000	0.000
258	A	261	ARG	1	0.829	0.902	14.957	0.229	0.229	0.000	0.000	0.000	0.000
259	A	262	ALA	0	0.017	0.013	11.560	0.035	0.035	0.000	0.000	0.000	0.000
260	A	263	ASP	-1	-0.663	-0.806	10.177	-0.813	-0.813	0.000	0.000	0.000	0.000
261	A	264	ASN	0	-0.048	-0.031	4.700	-0.137	-0.031	-0.001	-0.017	-0.088	0.000
262	A	265	GLU	-1	-0.941	-0.969	5.393	-1.953	-1.953	0.000	0.000	0.000	0.000
263	A	266	GLY	0	-0.007	0.001	7.448	0.393	0.393	0.000	0.000	0.000	0.000
264	A	267	ASN	0	-0.069	-0.048	9.946	0.253	0.253	0.000	0.000	0.000	0.000
265	A	268	ILE	0	-0.025	-0.026	13.256	-0.052	-0.052	0.000	0.000	0.000	0.000
266	A	269	LEU	0	-0.018	0.001	13.345	0.002	0.002	0.000	0.000	0.000	0.000
267	A	270	GLN	0	-0.008	-0.004	17.237	-0.008	-0.008	0.000	0.000	0.000	0.000
268	A	271	ILE	0	-0.001	0.005	18.932	0.019	0.019	0.000	0.000	0.000	0.000
269	A	272	THR	0	-0.022	0.000	21.497	-0.021	-0.021	0.000	0.000	0.000	0.000
270	A	273	PRO	0	0.047	0.039	24.557	0.020	0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:GLN)