FMO DATABASE

FMODB ID: 4964N

Calculation Name: 3R2G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3R2G

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZRN7

Base Structure: X-ray

Registration Date: 2023-06-22

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4539030.356313
FMO2-HF: Nuclear repulsion	4415126.104443
FMO2-HF: Total energy	-123904.251869
FMO2-MP2: Total energy	-124256.111921

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:6:GLN)

Summations of interaction energy for fragment #1(A:6: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.
0.905	2.291	-0.004	-0.668	-0.713	0.002

Interaction energy analysis for fragmet #1(A:6:GLN)

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 : -0.004

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	8	ILE	0	0.040	0.022	3.797	0.937	2.289	-0.003	-0.663	-0.686	0.002
4	A	9	THR	0	-0.029	-0.035	6.361	-0.128	-0.128	0.000	0.000	0.000	0.000
5	A	10	PHE	0	0.053	0.018	9.871	0.028	0.028	0.000	0.000	0.000	0.000
6	A	11	ASP	-1	-0.863	-0.926	12.423	0.074	0.074	0.000	0.000	0.000	0.000
7	A	12	ASP	-1	-0.802	-0.885	7.021	0.482	0.482	0.000	0.000	0.000	0.000
8	A	13	VAL	0	-0.001	0.019	8.797	0.009	0.009	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.040	-0.019	11.066	0.013	0.013	0.000	0.000	0.000	0.000
10	A	15	LEU	0	0.012	0.001	14.368	-0.013	-0.013	0.000	0.000	0.000	0.000
11	A	16	VAL	0	-0.020	-0.009	16.170	0.034	0.034	0.000	0.000	0.000	0.000
12	A	17	PRO	0	-0.034	-0.016	18.749	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	18	SER	0	-0.021	-0.011	22.603	0.009	0.009	0.000	0.000	0.000	0.000
14	A	19	TYR	0	-0.044	-0.035	24.598	0.003	0.003	0.000	0.000	0.000	0.000
15	A	20	ASN	0	0.093	0.026	28.300	-0.020	-0.020	0.000	0.000	0.000	0.000
16	A	21	HIS	0	-0.007	0.021	30.399	0.008	0.008	0.000	0.000	0.000	0.000
17	A	22	HIS	0	-0.016	0.006	31.376	0.007	0.007	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.835	-0.905	35.006	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.003	-0.009	36.342	-0.002	-0.002	0.000	0.000	0.000	0.000
20	A	25	ARG	1	0.853	0.907	36.631	0.029	0.029	0.000	0.000	0.000	0.000
21	A	26	ARG	1	0.844	0.915	34.249	0.080	0.080	0.000	0.000	0.000	0.000
22	A	27	VAL	0	0.010	0.008	36.479	0.000	0.000	0.000	0.000	0.000	0.000
23	A	28	VAL	0	-0.004	-0.006	30.470	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	29	GLU	-1	-0.853	-0.921	32.797	-0.109	-0.109	0.000	0.000	0.000	0.000
25	A	30	THR	0	-0.053	-0.043	29.348	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	31	THR	0	-0.057	-0.034	29.264	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.054	-0.026	25.748	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	33	THR	0	-0.009	-0.031	28.667	0.014	0.014	0.000	0.000	0.000	0.000
29	A	34	ASP	-1	-0.812	-0.904	26.688	-0.271	-0.271	0.000	0.000	0.000	0.000
30	A	35	ARG	1	0.864	0.926	20.280	0.452	0.452	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.059	-0.033	26.853	0.008	0.008	0.000	0.000	0.000	0.000
32	A	37	GLY	0	-0.019	0.004	29.793	0.015	0.015	0.000	0.000	0.000	0.000
33	A	38	LYS	1	0.759	0.865	31.452	0.233	0.233	0.000	0.000	0.000	0.000
34	A	39	LEU	0	-0.033	-0.017	28.450	0.012	0.012	0.000	0.000	0.000	0.000
35	A	40	THR	0	0.035	0.023	30.799	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	41	LEU	0	-0.038	-0.008	29.480	0.008	0.008	0.000	0.000	0.000	0.000
37	A	42	ASN	0	-0.014	-0.010	31.334	0.000	0.000	0.000	0.000	0.000	0.000
38	A	43	LEU	0	0.062	0.038	29.342	0.001	0.001	0.000	0.000	0.000	0.000
39	A	44	PRO	0	0.002	0.014	26.217	0.001	0.001	0.000	0.000	0.000	0.000
40	A	45	VAL	0	-0.028	-0.033	26.003	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	46	ILE	0	0.011	-0.003	26.660	0.009	0.009	0.000	0.000	0.000	0.000
42	A	47	SER	0	0.005	-0.021	27.342	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.024	-0.021	26.344	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	49	ASN	0	0.000	0.011	27.087	0.014	0.014	0.000	0.000	0.000	0.000
45	A	50	MET	0	-0.039	-0.030	26.832	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.767	-0.853	30.193	-0.085	-0.085	0.000	0.000	0.000	0.000
47	A	52	THR	0	-0.017	-0.008	30.980	0.004	0.004	0.000	0.000	0.000	0.000
48	A	53	ILE	0	-0.090	-0.046	29.176	0.007	0.007	0.000	0.000	0.000	0.000
49	A	54	THR	0	0.025	-0.003	31.394	0.007	0.007	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.801	-0.893	34.182	-0.084	-0.084	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.038	-0.061	37.616	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	57	ASN	0	-0.013	-0.006	40.014	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	58	MET	0	0.011	0.024	33.480	0.001	0.001	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.014	0.008	35.702	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	60	ASN	0	-0.002	0.007	36.722	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	61	PHE	0	0.004	-0.001	34.787	0.001	0.001	0.000	0.000	0.000	0.000
57	A	62	MET	0	0.017	0.011	30.546	0.005	0.005	0.000	0.000	0.000	0.000
58	A	63	HIS	0	0.053	0.049	35.389	0.004	0.004	0.000	0.000	0.000	0.000
59	A	64	SER	0	-0.126	-0.078	37.490	0.003	0.003	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.841	0.912	35.304	0.066	0.066	0.000	0.000	0.000	0.000
61	A	66	GLY	0	0.005	0.012	35.506	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	67	ALA	0	-0.021	-0.004	31.528	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	68	MET	0	-0.008	0.002	31.347	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	69	GLY	0	0.034	0.020	31.700	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	70	ALA	0	0.000	-0.003	29.700	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	71	LEU	0	0.026	0.020	31.760	0.004	0.004	0.000	0.000	0.000	0.000
67	A	72	HIS	0	-0.053	-0.018	32.108	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.911	0.956	28.382	0.181	0.181	0.000	0.000	0.000	0.000
69	A	74	PHE	0	-0.078	-0.042	30.008	0.000	0.000	0.000	0.000	0.000	0.000
70	A	75	MET	0	0.036	0.039	35.850	0.007	0.007	0.000	0.000	0.000	0.000
71	A	76	THR	0	-0.031	-0.053	39.407	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	77	ILE	0	0.045	0.004	41.018	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.849	-0.913	42.639	-0.079	-0.079	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.808	-0.873	42.883	-0.075	-0.075	0.000	0.000	0.000	0.000
75	A	80	ASN	0	0.006	0.003	37.843	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	81	ILE	0	0.000	0.001	41.224	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	82	GLN	0	-0.041	-0.036	43.713	0.001	0.001	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.718	-0.803	40.344	-0.074	-0.074	0.000	0.000	0.000	0.000
79	A	84	PHE	0	-0.014	-0.024	39.226	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	85	LYS	1	0.903	0.960	41.491	0.087	0.087	0.000	0.000	0.000	0.000
81	A	86	LYS	1	0.840	0.917	43.924	0.072	0.072	0.000	0.000	0.000	0.000
82	A	87	CYS	0	-0.092	-0.024	39.895	0.001	0.001	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.903	0.955	41.902	0.079	0.079	0.000	0.000	0.000	0.000
84	A	89	GLY	0	-0.007	-0.013	40.521	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	90	PRO	0	-0.010	-0.013	36.187	0.000	0.000	0.000	0.000	0.000	0.000
86	A	91	VAL	0	0.015	0.005	35.122	0.001	0.001	0.000	0.000	0.000	0.000
87	A	92	PHE	0	0.020	0.004	29.474	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	93	VAL	0	0.003	0.018	33.358	0.010	0.010	0.000	0.000	0.000	0.000
89	A	94	SER	0	-0.005	-0.022	30.972	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	95	VAL	0	0.004	-0.001	31.663	0.013	0.013	0.000	0.000	0.000	0.000
91	A	96	GLY	0	-0.012	-0.022	30.745	-0.015	-0.015	0.000	0.000	0.000	0.000
92	A	97	CYS	0	-0.025	-0.037	29.452	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	98	THR	0	-0.020	0.004	32.156	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	99	GLU	-1	-0.796	-0.906	35.468	-0.136	-0.136	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.008	-0.006	38.816	0.007	0.007	0.000	0.000	0.000	0.000
96	A	101	GLU	-1	-0.820	-0.889	34.303	-0.139	-0.139	0.000	0.000	0.000	0.000
97	A	102	LEU	0	0.001	0.009	35.244	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	103	GLN	0	0.002	-0.006	38.073	0.006	0.006	0.000	0.000	0.000	0.000
99	A	104	ARG	1	0.756	0.860	36.340	0.128	0.128	0.000	0.000	0.000	0.000
100	A	105	ALA	0	-0.024	-0.021	36.450	0.002	0.002	0.000	0.000	0.000	0.000
101	A	106	GLU	-1	-0.829	-0.901	38.347	-0.118	-0.118	0.000	0.000	0.000	0.000
102	A	107	ALA	0	0.038	0.022	41.724	0.004	0.004	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.019	-0.025	37.706	0.003	0.003	0.000	0.000	0.000	0.000
104	A	109	ARG	1	0.722	0.840	40.341	0.123	0.123	0.000	0.000	0.000	0.000
105	A	110	ASP	-1	-0.845	-0.896	41.653	-0.105	-0.105	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.070	-0.022	43.758	0.006	0.006	0.000	0.000	0.000	0.000
107	A	112	GLY	0	-0.016	-0.025	43.891	0.005	0.005	0.000	0.000	0.000	0.000
108	A	113	ALA	0	-0.032	0.002	38.363	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.796	-0.903	38.082	-0.134	-0.134	0.000	0.000	0.000	0.000
110	A	115	PHE	0	-0.047	-0.023	32.449	-0.010	-0.010	0.000	0.000	0.000	0.000
111	A	116	PHE	0	0.016	0.007	32.857	0.007	0.007	0.000	0.000	0.000	0.000
112	A	117	CYS	0	-0.020	-0.003	27.494	-0.022	-0.022	0.000	0.000	0.000	0.000
113	A	118	VAL	0	-0.021	-0.001	27.644	0.015	0.015	0.000	0.000	0.000	0.000
114	A	119	ASP	-1	-0.813	-0.897	25.689	-0.262	-0.262	0.000	0.000	0.000	0.000
115	A	120	VAL	0	-0.035	-0.041	23.847	0.026	0.026	0.000	0.000	0.000	0.000
116	A	121	ALA	0	0.018	0.020	22.405	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	122	HIS	0	0.004	-0.005	17.646	-0.040	-0.040	0.000	0.000	0.000	0.000
118	A	123	ALA	0	0.015	0.008	20.747	0.017	0.017	0.000	0.000	0.000	0.000
119	A	124	HIS	0	0.037	0.030	16.629	0.045	0.045	0.000	0.000	0.000	0.000
120	A	125	ALA	0	0.032	0.004	20.312	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	126	LYS	1	1.003	1.011	23.414	0.288	0.288	0.000	0.000	0.000	0.000
122	A	127	TYR	0	0.007	-0.010	26.080	0.006	0.006	0.000	0.000	0.000	0.000
123	A	128	VAL	0	0.077	0.061	24.952	0.021	0.021	0.000	0.000	0.000	0.000
124	A	129	GLY	0	0.084	0.042	26.469	0.006	0.006	0.000	0.000	0.000	0.000
125	A	130	LYS	1	0.860	0.923	27.354	0.222	0.222	0.000	0.000	0.000	0.000
126	A	131	THR	0	0.044	0.003	30.086	0.017	0.017	0.000	0.000	0.000	0.000
127	A	132	LEU	0	0.022	0.014	26.019	0.014	0.014	0.000	0.000	0.000	0.000
128	A	133	LYS	1	0.944	0.989	30.372	0.208	0.208	0.000	0.000	0.000	0.000
129	A	134	SER	0	-0.055	-0.045	32.462	0.011	0.011	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.048	0.035	31.855	0.010	0.010	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.797	0.883	30.617	0.238	0.238	0.000	0.000	0.000	0.000
132	A	137	GLN	0	-0.064	-0.040	34.462	0.011	0.011	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.048	-0.011	37.738	0.006	0.006	0.000	0.000	0.000	0.000
134	A	139	LEU	0	-0.003	-0.009	34.877	0.008	0.008	0.000	0.000	0.000	0.000
135	A	140	GLY	0	0.038	0.039	38.328	0.004	0.004	0.000	0.000	0.000	0.000
136	A	141	SER	0	-0.030	-0.026	36.332	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	142	ARG	1	0.881	0.935	36.038	0.132	0.132	0.000	0.000	0.000	0.000
138	A	143	CYS	0	0.004	0.026	31.017	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	144	ILE	0	-0.008	-0.011	28.793	0.007	0.007	0.000	0.000	0.000	0.000
140	A	145	MET	0	-0.016	-0.002	25.003	-0.026	-0.026	0.000	0.000	0.000	0.000
141	A	146	ALA	0	-0.032	-0.026	24.767	0.019	0.019	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.045	0.044	21.592	-0.039	-0.039	0.000	0.000	0.000	0.000
143	A	148	ASN	0	0.007	0.014	18.747	0.041	0.041	0.000	0.000	0.000	0.000
144	A	149	VAL	0	-0.030	-0.020	16.593	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	150	ALA	0	0.037	-0.021	11.907	0.027	0.027	0.000	0.000	0.000	0.000
146	A	151	THR	0	-0.008	-0.009	10.434	-0.140	-0.140	0.000	0.000	0.000	0.000
147	A	152	TYR	0	0.003	-0.015	11.483	0.140	0.140	0.000	0.000	0.000	0.000
148	A	153	ALA	0	0.005	-0.001	13.059	0.148	0.148	0.000	0.000	0.000	0.000
149	A	154	GLY	0	-0.012	-0.006	14.956	0.117	0.117	0.000	0.000	0.000	0.000
150	A	155	ALA	0	0.033	0.006	16.228	0.094	0.094	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.841	-0.905	17.313	-0.540	-0.540	0.000	0.000	0.000	0.000
152	A	157	TYR	0	-0.027	-0.028	18.931	0.088	0.088	0.000	0.000	0.000	0.000
153	A	158	LEU	0	0.000	-0.006	20.846	0.059	0.059	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.010	0.013	21.990	0.043	0.043	0.000	0.000	0.000	0.000
155	A	160	SER	0	-0.048	-0.019	22.636	0.045	0.045	0.000	0.000	0.000	0.000
156	A	161	CYS	0	-0.148	-0.066	24.760	0.035	0.035	0.000	0.000	0.000	0.000
157	A	162	GLY	0	0.010	0.010	27.023	0.026	0.026	0.000	0.000	0.000	0.000
158	A	163	ALA	0	-0.037	-0.009	24.850	0.022	0.022	0.000	0.000	0.000	0.000
159	A	164	ASP	-1	-0.751	-0.845	26.335	-0.258	-0.258	0.000	0.000	0.000	0.000
160	A	165	ILE	0	0.008	0.005	24.261	-0.015	-0.015	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.001	0.005	19.092	0.004	0.004	0.000	0.000	0.000	0.000
162	A	167	LYS	1	0.804	0.885	20.731	0.279	0.279	0.000	0.000	0.000	0.000
163	A	168	ALA	0	0.016	-0.006	15.169	-0.027	-0.027	0.000	0.000	0.000	0.000
164	A	169	GLY	0	0.053	0.014	14.924	0.040	0.040	0.000	0.000	0.000	0.000
165	A	170	ILE	0	-0.023	0.002	14.323	0.039	0.039	0.000	0.000	0.000	0.000
166	A	171	GLY	0	0.021	-0.017	15.030	0.071	0.071	0.000	0.000	0.000	0.000
167	A	172	GLY	0	-0.015	-0.019	12.189	0.001	0.001	0.000	0.000	0.000	0.000
168	A	173	GLY	0	-0.002	0.009	12.267	0.121	0.121	0.000	0.000	0.000	0.000
169	A	174	SER	0	0.038	0.010	14.029	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	175	VAL	0	-0.003	0.039	17.798	0.045	0.045	0.000	0.000	0.000	0.000
171	A	176	CYS	0	-0.013	-0.019	18.118	0.007	0.007	0.000	0.000	0.000	0.000
172	A	177	SER	0	0.012	-0.029	18.874	0.020	0.020	0.000	0.000	0.000	0.000
173	A	178	THR	0	0.101	0.039	17.188	0.020	0.020	0.000	0.000	0.000	0.000
174	A	179	ARG	1	0.948	1.004	12.795	-0.102	-0.102	0.000	0.000	0.000	0.000
175	A	180	ILE	0	-0.061	-0.035	16.127	0.028	0.028	0.000	0.000	0.000	0.000
176	A	181	LYS	1	0.867	0.939	18.653	0.026	0.026	0.000	0.000	0.000	0.000
177	A	182	THR	0	-0.025	-0.022	18.153	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	183	GLY	0	0.010	0.018	14.803	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	184	PHE	0	-0.035	-0.012	12.912	-0.037	-0.037	0.000	0.000	0.000	0.000
180	A	185	GLY	0	0.031	-0.011	12.117	0.091	0.091	0.000	0.000	0.000	0.000
181	A	186	VAL	0	-0.041	-0.015	7.321	-0.084	-0.084	0.000	0.000	0.000	0.000
182	A	187	PRO	0	-0.022	0.001	6.533	0.109	0.109	0.000	0.000	0.000	0.000
183	A	188	MET	0	0.011	0.003	9.197	-0.309	-0.309	0.000	0.000	0.000	0.000
184	A	189	LEU	0	0.013	0.027	9.912	-0.039	-0.039	0.000	0.000	0.000	0.000
185	A	190	THR	0	0.022	0.025	4.742	-0.216	-0.182	-0.001	-0.005	-0.027	0.000
186	A	191	CYS	0	-0.068	0.001	7.727	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	192	ILE	0	0.019	0.017	10.371	0.018	0.018	0.000	0.000	0.000	0.000
188	A	193	GLN	0	0.064	0.042	9.075	0.129	0.129	0.000	0.000	0.000	0.000
189	A	194	ASP	-1	-0.821	-0.899	8.744	-1.991	-1.991	0.000	0.000	0.000	0.000
190	A	195	CYS	0	-0.046	-0.041	10.709	0.142	0.142	0.000	0.000	0.000	0.000
191	A	196	SER	0	-0.012	-0.022	14.205	0.097	0.097	0.000	0.000	0.000	0.000
192	A	197	ARG	1	0.842	0.926	10.084	1.573	1.573	0.000	0.000	0.000	0.000
193	A	198	ALA	0	-0.012	0.000	15.304	0.050	0.050	0.000	0.000	0.000	0.000
194	A	199	ASP	-1	-0.875	-0.940	18.044	-0.369	-0.369	0.000	0.000	0.000	0.000
195	A	200	ARG	1	0.879	0.944	21.012	0.411	0.411	0.000	0.000	0.000	0.000
196	A	201	SER	0	0.016	-0.011	21.057	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	202	ILE	0	-0.037	-0.011	16.646	-0.005	-0.005	0.000	0.000	0.000	0.000
198	A	203	VAL	0	0.015	0.001	20.043	0.033	0.033	0.000	0.000	0.000	0.000
199	A	204	ALA	0	0.006	-0.009	17.571	-0.036	-0.036	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.811	-0.896	18.192	-0.218	-0.218	0.000	0.000	0.000	0.000
201	A	206	GLY	0	0.022	-0.008	17.822	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	207	GLY	0	-0.003	-0.019	16.696	-0.024	-0.024	0.000	0.000	0.000	0.000
203	A	208	ILE	0	-0.042	-0.010	17.611	0.026	0.026	0.000	0.000	0.000	0.000
204	A	209	LYS	1	0.785	0.881	16.222	0.009	0.009	0.000	0.000	0.000	0.000
205	A	210	THR	0	0.007	-0.006	19.881	0.013	0.013	0.000	0.000	0.000	0.000
206	A	211	SER	0	0.074	0.028	21.802	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	212	GLY	0	0.034	0.018	20.420	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	213	ASP	-1	-0.804	-0.904	17.116	-0.084	-0.084	0.000	0.000	0.000	0.000
209	A	214	ILE	0	0.027	0.021	18.383	-0.047	-0.047	0.000	0.000	0.000	0.000
210	A	215	VAL	0	0.010	0.008	20.327	-0.030	-0.030	0.000	0.000	0.000	0.000
211	A	216	LYS	1	0.863	0.933	14.002	0.037	0.037	0.000	0.000	0.000	0.000
212	A	217	ALA	0	0.003	-0.007	16.369	-0.065	-0.065	0.000	0.000	0.000	0.000
213	A	218	LEU	0	-0.003	0.003	17.426	-0.051	-0.051	0.000	0.000	0.000	0.000
214	A	219	ALA	0	0.005	0.003	17.547	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	220	PHE	0	-0.026	-0.040	10.196	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	221	GLY	0	0.027	0.022	14.703	-0.106	-0.106	0.000	0.000	0.000	0.000
217	A	222	ALA	0	-0.092	-0.030	17.297	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	223	ASP	-1	-0.765	-0.843	19.035	-0.330	-0.330	0.000	0.000	0.000	0.000
219	A	224	PHE	0	0.000	-0.005	22.233	0.037	0.037	0.000	0.000	0.000	0.000
220	A	225	VAL	0	-0.030	-0.008	20.615	-0.038	-0.038	0.000	0.000	0.000	0.000
221	A	226	MET	0	0.001	0.028	22.268	0.022	0.022	0.000	0.000	0.000	0.000
222	A	227	ILE	0	-0.021	-0.012	22.891	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	228	GLY	0	0.092	0.034	25.109	0.004	0.004	0.000	0.000	0.000	0.000
224	A	229	GLY	0	0.020	0.004	25.281	0.013	0.013	0.000	0.000	0.000	0.000
225	A	230	MET	0	-0.015	-0.010	24.637	0.008	0.008	0.000	0.000	0.000	0.000
226	A	231	LEU	0	0.048	0.020	27.251	0.009	0.009	0.000	0.000	0.000	0.000
227	A	232	ALA	0	0.012	0.023	29.489	0.005	0.005	0.000	0.000	0.000	0.000
228	A	233	GLY	0	0.062	0.027	31.266	0.008	0.008	0.000	0.000	0.000	0.000
229	A	234	SER	0	-0.009	0.008	34.002	0.004	0.004	0.000	0.000	0.000	0.000
230	A	235	ALA	0	0.037	0.007	35.973	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	236	PRO	0	-0.004	-0.001	36.981	0.000	0.000	0.000	0.000	0.000	0.000
232	A	237	THR	0	-0.067	-0.029	34.012	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	238	PRO	0	0.046	0.041	35.766	0.006	0.006	0.000	0.000	0.000	0.000
234	A	239	GLY	0	0.021	0.010	38.288	0.003	0.003	0.000	0.000	0.000	0.000
235	A	240	GLU	-1	-0.898	-0.939	40.849	-0.036	-0.036	0.000	0.000	0.000	0.000
236	A	241	VAL	0	-0.037	-0.024	41.490	0.001	0.001	0.000	0.000	0.000	0.000
237	A	242	PHE	0	-0.002	-0.015	42.298	0.001	0.001	0.000	0.000	0.000	0.000
238	A	243	GLN	0	-0.054	-0.039	43.190	0.000	0.000	0.000	0.000	0.000	0.000
239	A	244	LYS	1	0.880	0.946	39.025	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	245	ASP	-1	-0.870	-0.942	45.786	0.008	0.008	0.000	0.000	0.000	0.000
241	A	246	ASP	-1	-0.854	-0.902	42.474	0.024	0.024	0.000	0.000	0.000	0.000
242	A	247	GLY	0	-0.027	-0.001	45.211	0.002	0.002	0.000	0.000	0.000	0.000
243	A	248	SER	0	-0.084	-0.057	39.959	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.856	0.909	40.661	0.008	0.008	0.000	0.000	0.000	0.000
245	A	250	VAL	0	-0.035	-0.013	37.883	0.001	0.001	0.000	0.000	0.000	0.000
246	A	251	LYS	1	0.795	0.921	36.982	0.042	0.042	0.000	0.000	0.000	0.000
247	A	252	ARG	1	0.810	0.889	37.773	0.013	0.013	0.000	0.000	0.000	0.000
248	A	253	TYR	0	0.000	-0.009	35.532	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	254	ARG	1	0.956	0.974	37.609	0.024	0.024	0.000	0.000	0.000	0.000
250	A	255	GLY	0	0.036	0.026	36.906	0.000	0.000	0.000	0.000	0.000	0.000
251	A	256	MET	0	-0.039	-0.024	30.959	0.000	0.000	0.000	0.000	0.000	0.000
252	A	257	ALA	0	0.073	0.044	32.525	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	258	SER	0	0.003	-0.052	28.614	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	259	ARG	1	0.825	0.896	27.529	0.041	0.041	0.000	0.000	0.000	0.000
255	A	260	GLU	-1	-0.771	-0.880	28.478	-0.063	-0.063	0.000	0.000	0.000	0.000
256	A	261	ALA	0	-0.019	0.005	29.336	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	262	GLN	0	0.011	0.001	21.724	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	263	GLU	-1	-0.851	-0.917	25.773	-0.062	-0.062	0.000	0.000	0.000	0.000
259	A	264	ALA	0	-0.019	-0.016	27.529	0.003	0.003	0.000	0.000	0.000	0.000
260	A	265	PHE	0	-0.015	-0.005	21.532	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	266	LEU	0	-0.055	-0.015	21.189	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	267	GLY	0	0.014	0.018	24.822	0.014	0.014	0.000	0.000	0.000	0.000
263	A	268	GLN	0	-0.047	-0.026	25.776	0.033	0.033	0.000	0.000	0.000	0.000
264	A	269	MET	0	-0.063	-0.016	29.046	0.013	0.013	0.000	0.000	0.000	0.000
265	A	270	HIS	0	0.044	0.024	31.061	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	271	GLU	-1	-0.846	-0.934	34.437	-0.040	-0.040	0.000	0.000	0.000	0.000
267	A	272	TRP	0	-0.028	-0.013	35.452	0.008	0.008	0.000	0.000	0.000	0.000
268	A	273	LYS	1	0.796	0.902	30.213	0.038	0.038	0.000	0.000	0.000	0.000
269	A	274	THR	0	0.037	0.002	35.664	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	275	ALA	0	-0.061	-0.013	36.278	0.002	0.002	0.000	0.000	0.000	0.000
271	A	276	GLU	-1	-0.870	-0.934	38.335	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	277	GLY	0	-0.022	-0.002	38.152	0.001	0.001	0.000	0.000	0.000	0.000
273	A	278	VAL	0	-0.036	-0.020	36.861	0.002	0.002	0.000	0.000	0.000	0.000
274	A	279	ALA	0	-0.060	-0.037	37.264	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	280	THR	0	0.002	0.000	32.210	0.005	0.005	0.000	0.000	0.000	0.000
276	A	281	GLU	-1	-0.768	-0.870	35.340	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.028	-0.009	31.990	0.004	0.004	0.000	0.000	0.000	0.000
278	A	283	PRO	0	0.019	0.004	32.491	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	284	PHE	0	-0.018	-0.008	34.784	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	285	LYS	1	0.808	0.912	29.442	0.037	0.037	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.770	-0.890	35.465	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	287	ASN	0	-0.014	-0.008	36.132	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	288	PRO	0	0.066	0.024	34.949	0.000	0.000	0.000	0.000	0.000	0.000
284	A	289	ASP	-1	-0.834	-0.924	34.917	-0.054	-0.054	0.000	0.000	0.000	0.000
285	A	290	GLY	0	0.016	0.011	35.478	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	291	ILE	0	0.007	0.015	29.781	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	292	ILE	0	-0.013	-0.017	30.740	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	293	ALA	0	0.011	0.008	31.802	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.879	-0.933	29.436	-0.025	-0.025	0.000	0.000	0.000	0.000
290	A	295	ILE	0	-0.080	-0.048	26.583	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	296	ILE	0	-0.016	0.000	27.936	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	297	GLY	0	0.014	0.010	30.167	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	298	GLY	0	-0.006	-0.007	26.490	0.003	0.003	0.000	0.000	0.000	0.000
294	A	299	LEU	0	0.005	0.002	24.507	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	300	ARG	1	0.932	0.962	26.496	0.075	0.075	0.000	0.000	0.000	0.000
296	A	301	SER	0	0.025	0.023	27.416	0.003	0.003	0.000	0.000	0.000	0.000
297	A	302	GLY	0	0.009	-0.004	24.066	0.007	0.007	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.018	-0.015	24.541	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	304	THR	0	-0.001	0.003	26.456	0.003	0.003	0.000	0.000	0.000	0.000
300	A	305	TYR	0	-0.037	-0.015	23.740	0.007	0.007	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.021	0.024	22.915	0.009	0.009	0.000	0.000	0.000	0.000
302	A	307	GLY	0	0.022	0.015	24.311	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	308	ALA	0	-0.113	-0.056	25.317	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	309	ASP	-1	-0.830	-0.906	27.478	-0.093	-0.093	0.000	0.000	0.000	0.000
305	A	310	SER	0	0.030	0.015	28.284	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	311	ILE	0	0.068	0.019	23.389	0.001	0.001	0.000	0.000	0.000	0.000
307	A	312	SER	0	0.034	0.022	23.819	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	313	GLU	-1	-0.825	-0.877	24.031	-0.171	-0.171	0.000	0.000	0.000	0.000
309	A	314	LEU	0	-0.039	-0.020	21.059	0.005	0.005	0.000	0.000	0.000	0.000
310	A	315	GLN	0	-0.046	-0.020	19.644	0.010	0.010	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.793	0.867	19.396	0.151	0.151	0.000	0.000	0.000	0.000
312	A	317	LYS	1	0.790	0.896	20.531	0.103	0.103	0.000	0.000	0.000	0.000
313	A	318	LEU	0	-0.028	0.011	13.851	0.040	0.040	0.000	0.000	0.000	0.000
314	A	319	ASN	0	0.021	0.003	15.902	0.018	0.018	0.000	0.000	0.000	0.000
315	A	320	TYR	0	-0.034	-0.016	8.878	0.029	0.029	0.000	0.000	0.000	0.000
316	A	321	VAL	0	0.023	0.018	11.664	0.049	0.049	0.000	0.000	0.000	0.000
317	A	322	ILE	0	0.016	-0.003	5.459	-0.087	-0.087	0.000	0.000	0.000	0.000
318	A	323	VAL	0	-0.028	-0.012	8.831	0.116	0.116	0.000	0.000	0.000	0.000
319	A	324	THR	0	0.019	-0.001	9.131	0.040	0.040	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.096	0.038	10.798	-0.084	-0.084	0.000	0.000	0.000	0.000
321	A	326	ALA	0	-0.006	0.026	13.217	-0.070	-0.070	0.000	0.000	0.000	0.000
322	A	327	GLY	0	-0.031	-0.006	14.149	-0.041	-0.041	0.000	0.000	0.000	0.000
323	A	328	ARG	1	0.788	0.862	10.140	-0.510	-0.510	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)