FMO DATABASE

FMODB ID: K9863

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	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	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4535245.936053
FMO2-HF: Nuclear repulsion	4411342.828046
FMO2-HF: Total energy	-123903.108007
FMO2-MP2: Total energy	-124254.95777

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.
1.049	2.435	0.002	-0.622	-0.766	0.001

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 : 0.012 / 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	8	ILE	0	0.044	0.026	3.711	0.347	1.699	0.003	-0.617	-0.739	0.001
4	A	9	THR	0	-0.056	-0.048	6.568	-0.322	-0.322	0.000	0.000	0.000	0.000
5	A	10	PHE	0	0.058	0.013	9.926	0.211	0.211	0.000	0.000	0.000	0.000
6	A	11	ASP	-1	-0.917	-0.968	12.559	0.178	0.178	0.000	0.000	0.000	0.000
7	A	12	ASP	-1	-0.834	-0.906	7.355	0.519	0.519	0.000	0.000	0.000	0.000
8	A	13	VAL	0	-0.025	0.006	9.730	0.337	0.337	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.037	-0.020	11.966	-0.152	-0.152	0.000	0.000	0.000	0.000
10	A	15	LEU	0	0.009	-0.002	15.134	0.050	0.050	0.000	0.000	0.000	0.000
11	A	16	VAL	0	-0.022	-0.010	16.668	0.019	0.019	0.000	0.000	0.000	0.000
12	A	17	PRO	0	-0.035	-0.017	19.269	-0.039	-0.039	0.000	0.000	0.000	0.000
13	A	18	SER	0	-0.016	-0.005	23.086	0.024	0.024	0.000	0.000	0.000	0.000
14	A	19	TYR	0	-0.051	-0.059	24.764	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	20	ASN	0	0.085	0.023	28.382	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	21	HIS	0	-0.006	0.038	30.532	0.010	0.010	0.000	0.000	0.000	0.000
17	A	22	HIS	0	-0.033	0.002	31.096	-0.006	-0.006	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.862	-0.932	35.064	0.027	0.027	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.008	-0.014	36.820	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	25	ARG	1	0.893	0.944	37.148	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	26	ARG	1	0.889	0.951	33.596	0.017	0.017	0.000	0.000	0.000	0.000
22	A	27	VAL	0	0.006	0.007	36.785	0.001	0.001	0.000	0.000	0.000	0.000
23	A	28	VAL	0	-0.038	-0.022	30.693	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	29	GLU	-1	-0.913	-0.951	32.810	-0.068	-0.068	0.000	0.000	0.000	0.000
25	A	30	THR	0	-0.067	-0.069	29.490	0.001	0.001	0.000	0.000	0.000	0.000
26	A	31	THR	0	-0.018	-0.013	29.201	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.057	-0.032	25.689	0.000	0.000	0.000	0.000	0.000	0.000
28	A	33	THR	0	0.010	-0.022	28.590	0.009	0.009	0.000	0.000	0.000	0.000
29	A	34	ASP	-1	-0.806	-0.897	26.615	-0.274	-0.274	0.000	0.000	0.000	0.000
30	A	35	ARG	1	0.893	0.942	20.010	0.429	0.429	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.073	-0.037	26.606	0.011	0.011	0.000	0.000	0.000	0.000
32	A	37	GLY	0	-0.014	0.007	29.554	0.015	0.015	0.000	0.000	0.000	0.000
33	A	38	LYS	1	0.784	0.883	31.215	0.255	0.255	0.000	0.000	0.000	0.000
34	A	39	LEU	0	-0.024	-0.014	28.286	0.010	0.010	0.000	0.000	0.000	0.000
35	A	40	THR	0	0.021	0.022	30.737	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	41	LEU	0	-0.032	-0.005	29.241	0.005	0.005	0.000	0.000	0.000	0.000
37	A	42	ASN	0	-0.013	-0.002	31.268	0.003	0.003	0.000	0.000	0.000	0.000
38	A	43	LEU	0	0.077	0.050	29.316	0.007	0.007	0.000	0.000	0.000	0.000
39	A	44	PRO	0	0.003	0.016	26.031	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	45	VAL	0	-0.020	-0.030	25.927	-0.022	-0.022	0.000	0.000	0.000	0.000
41	A	46	ILE	0	0.011	0.001	26.555	0.011	0.011	0.000	0.000	0.000	0.000
42	A	47	SER	0	0.001	-0.019	27.255	-0.011	-0.011	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.019	-0.025	26.278	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	49	ASN	0	0.002	0.012	27.124	0.015	0.015	0.000	0.000	0.000	0.000
45	A	50	MET	0	-0.033	-0.026	26.652	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.806	-0.919	30.101	-0.168	-0.168	0.000	0.000	0.000	0.000
47	A	52	THR	0	-0.024	-0.010	30.756	0.008	0.008	0.000	0.000	0.000	0.000
48	A	53	ILE	0	-0.085	-0.041	29.116	0.010	0.010	0.000	0.000	0.000	0.000
49	A	54	THR	0	0.024	-0.004	31.326	0.017	0.017	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.818	-0.906	34.091	-0.141	-0.141	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.048	-0.057	37.526	0.002	0.002	0.000	0.000	0.000	0.000
52	A	57	ASN	0	-0.009	-0.005	39.926	0.003	0.003	0.000	0.000	0.000	0.000
53	A	58	MET	0	0.003	0.023	33.107	0.006	0.006	0.000	0.000	0.000	0.000
54	A	59	ALA	0	0.015	0.005	35.619	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	60	ASN	0	0.003	0.009	36.635	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	61	PHE	0	0.002	0.003	34.788	0.004	0.004	0.000	0.000	0.000	0.000
57	A	62	MET	0	0.013	0.012	30.575	0.010	0.010	0.000	0.000	0.000	0.000
58	A	63	HIS	0	0.022	0.028	35.305	0.009	0.009	0.000	0.000	0.000	0.000
59	A	64	SER	0	-0.119	-0.080	37.409	0.007	0.007	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.816	0.890	35.284	0.073	0.073	0.000	0.000	0.000	0.000
61	A	66	GLY	0	0.006	0.012	35.430	0.002	0.002	0.000	0.000	0.000	0.000
62	A	67	ALA	0	-0.025	-0.002	31.424	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	68	MET	0	-0.010	-0.002	31.292	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	69	GLY	0	0.038	0.019	31.616	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.001	-0.001	29.659	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	71	LEU	0	0.007	0.011	31.675	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	72	HIS	0	-0.043	-0.011	32.023	-0.028	-0.028	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.975	0.989	29.374	0.271	0.271	0.000	0.000	0.000	0.000
69	A	74	PHE	0	-0.087	-0.048	30.202	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	75	MET	0	0.068	0.056	35.763	0.008	0.008	0.000	0.000	0.000	0.000
71	A	76	THR	0	-0.014	-0.011	39.320	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	77	ILE	0	0.050	0.009	40.938	0.000	0.000	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.882	-0.942	42.557	-0.112	-0.112	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.846	-0.922	42.482	-0.125	-0.125	0.000	0.000	0.000	0.000
75	A	80	ASN	0	0.016	0.002	37.708	-0.009	-0.009	0.000	0.000	0.000	0.000
76	A	81	ILE	0	0.012	0.010	41.139	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	82	GLN	0	-0.034	-0.024	43.631	0.005	0.005	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.768	-0.865	40.216	-0.112	-0.112	0.000	0.000	0.000	0.000
79	A	84	PHE	0	-0.018	-0.022	39.235	0.000	0.000	0.000	0.000	0.000	0.000
80	A	85	LYS	1	0.914	0.964	41.407	0.113	0.113	0.000	0.000	0.000	0.000
81	A	86	LYS	1	0.921	0.981	43.880	0.104	0.104	0.000	0.000	0.000	0.000
82	A	87	CYS	0	-0.080	-0.013	39.734	0.001	0.001	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.941	0.969	41.818	0.087	0.087	0.000	0.000	0.000	0.000
84	A	89	GLY	0	-0.004	-0.011	40.446	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	90	PRO	0	-0.016	-0.013	36.135	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	91	VAL	0	0.015	0.005	35.042	0.001	0.001	0.000	0.000	0.000	0.000
87	A	92	PHE	0	0.019	0.006	29.479	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	93	VAL	0	0.005	0.017	33.278	0.008	0.008	0.000	0.000	0.000	0.000
89	A	94	SER	0	-0.005	-0.021	30.848	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	95	VAL	0	0.000	0.000	31.579	0.015	0.015	0.000	0.000	0.000	0.000
91	A	96	GLY	0	-0.013	-0.028	30.670	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	97	CYS	0	-0.025	-0.034	29.412	-0.009	-0.009	0.000	0.000	0.000	0.000
93	A	98	THR	0	-0.020	0.004	32.088	0.001	0.001	0.000	0.000	0.000	0.000
94	A	99	GLU	-1	-0.812	-0.920	35.400	-0.186	-0.186	0.000	0.000	0.000	0.000
95	A	100	ASN	0	0.007	-0.006	38.750	0.010	0.010	0.000	0.000	0.000	0.000
96	A	101	GLU	-1	-0.852	-0.909	34.090	-0.210	-0.210	0.000	0.000	0.000	0.000
97	A	102	LEU	0	0.002	0.007	35.322	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	103	GLN	0	0.026	0.016	38.005	0.009	0.009	0.000	0.000	0.000	0.000
99	A	104	ARG	1	0.756	0.876	36.244	0.192	0.192	0.000	0.000	0.000	0.000
100	A	105	ALA	0	-0.031	-0.023	36.375	0.004	0.004	0.000	0.000	0.000	0.000
101	A	106	GLU	-1	-0.934	-0.964	38.275	-0.147	-0.147	0.000	0.000	0.000	0.000
102	A	107	ALA	0	0.042	0.025	41.655	0.006	0.006	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.026	-0.027	37.614	0.006	0.006	0.000	0.000	0.000	0.000
104	A	109	ARG	1	0.804	0.901	40.257	0.157	0.157	0.000	0.000	0.000	0.000
105	A	110	ASP	-1	-0.858	-0.920	41.581	-0.131	-0.131	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.078	-0.029	43.759	0.008	0.008	0.000	0.000	0.000	0.000
107	A	112	GLY	0	-0.024	-0.025	43.817	0.006	0.006	0.000	0.000	0.000	0.000
108	A	113	ALA	0	-0.033	0.002	38.231	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.825	-0.935	38.012	-0.155	-0.155	0.000	0.000	0.000	0.000
110	A	115	PHE	0	-0.053	-0.031	32.607	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	116	PHE	0	0.006	0.003	32.784	0.004	0.004	0.000	0.000	0.000	0.000
112	A	117	CYS	0	-0.039	-0.004	27.416	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	118	VAL	0	-0.007	-0.003	27.485	0.014	0.014	0.000	0.000	0.000	0.000
114	A	119	ASP	-1	-0.837	-0.919	25.422	-0.395	-0.395	0.000	0.000	0.000	0.000
115	A	120	VAL	0	-0.054	-0.043	23.561	0.026	0.026	0.000	0.000	0.000	0.000
116	A	121	ALA	0	0.008	0.011	22.269	-0.030	-0.030	0.000	0.000	0.000	0.000
117	A	122	HIS	0	0.004	-0.007	17.650	-0.069	-0.069	0.000	0.000	0.000	0.000
118	A	123	ALA	0	0.019	0.006	20.685	0.030	0.030	0.000	0.000	0.000	0.000
119	A	124	HIS	0	0.011	0.023	16.155	0.080	0.080	0.000	0.000	0.000	0.000
120	A	125	ALA	0	0.037	0.012	20.167	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	126	LYS	1	1.001	0.992	23.296	0.362	0.362	0.000	0.000	0.000	0.000
122	A	127	TYR	0	-0.006	-0.017	26.267	0.013	0.013	0.000	0.000	0.000	0.000
123	A	128	VAL	0	0.089	0.058	24.848	0.028	0.028	0.000	0.000	0.000	0.000
124	A	129	GLY	0	0.060	0.028	26.332	0.011	0.011	0.000	0.000	0.000	0.000
125	A	130	LYS	1	0.848	0.917	27.208	0.307	0.307	0.000	0.000	0.000	0.000
126	A	131	THR	0	0.063	0.021	29.961	0.023	0.023	0.000	0.000	0.000	0.000
127	A	132	LEU	0	0.019	0.013	25.745	0.018	0.018	0.000	0.000	0.000	0.000
128	A	133	LYS	1	0.955	0.997	30.189	0.262	0.262	0.000	0.000	0.000	0.000
129	A	134	SER	0	-0.068	-0.052	32.299	0.016	0.016	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.056	0.038	31.585	0.013	0.013	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.795	0.877	30.482	0.275	0.275	0.000	0.000	0.000	0.000
132	A	137	GLN	0	-0.048	-0.029	34.267	0.015	0.015	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.017	0.002	37.553	0.009	0.009	0.000	0.000	0.000	0.000
134	A	139	LEU	0	-0.007	-0.002	34.589	0.012	0.012	0.000	0.000	0.000	0.000
135	A	140	GLY	0	0.035	0.040	38.110	0.006	0.006	0.000	0.000	0.000	0.000
136	A	141	SER	0	-0.031	-0.021	36.104	-0.014	-0.014	0.000	0.000	0.000	0.000
137	A	142	ARG	1	0.924	0.969	35.803	0.160	0.160	0.000	0.000	0.000	0.000
138	A	143	CYS	0	0.021	0.034	30.927	-0.020	-0.020	0.000	0.000	0.000	0.000
139	A	144	ILE	0	-0.021	-0.015	28.802	0.005	0.005	0.000	0.000	0.000	0.000
140	A	145	MET	0	-0.008	-0.004	24.921	-0.025	-0.025	0.000	0.000	0.000	0.000
141	A	146	ALA	0	-0.033	-0.033	24.734	0.017	0.017	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.030	0.039	21.517	-0.041	-0.041	0.000	0.000	0.000	0.000
143	A	148	ASN	0	0.022	0.029	18.641	0.062	0.062	0.000	0.000	0.000	0.000
144	A	149	VAL	0	-0.036	-0.027	16.460	-0.027	-0.027	0.000	0.000	0.000	0.000
145	A	150	ALA	0	0.038	-0.014	11.716	0.032	0.032	0.000	0.000	0.000	0.000
146	A	151	THR	0	0.011	0.006	10.412	-0.173	-0.173	0.000	0.000	0.000	0.000
147	A	152	TYR	0	0.041	0.030	11.289	0.188	0.188	0.000	0.000	0.000	0.000
148	A	153	ALA	0	0.010	0.003	12.921	0.162	0.162	0.000	0.000	0.000	0.000
149	A	154	GLY	0	-0.003	-0.008	14.796	0.130	0.130	0.000	0.000	0.000	0.000
150	A	155	ALA	0	0.025	0.002	16.036	0.106	0.106	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.899	-0.950	17.141	-0.553	-0.553	0.000	0.000	0.000	0.000
152	A	157	TYR	0	-0.015	-0.007	18.781	0.101	0.101	0.000	0.000	0.000	0.000
153	A	158	LEU	0	-0.007	-0.017	20.670	0.067	0.067	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.005	0.013	21.803	0.052	0.052	0.000	0.000	0.000	0.000
155	A	160	SER	0	-0.026	-0.009	22.698	0.057	0.057	0.000	0.000	0.000	0.000
156	A	161	CYS	0	-0.144	-0.059	24.763	0.039	0.039	0.000	0.000	0.000	0.000
157	A	162	GLY	0	0.010	0.009	26.852	0.027	0.027	0.000	0.000	0.000	0.000
158	A	163	ALA	0	-0.040	-0.011	24.653	0.024	0.024	0.000	0.000	0.000	0.000
159	A	164	ASP	-1	-0.775	-0.870	26.121	-0.286	-0.286	0.000	0.000	0.000	0.000
160	A	165	ILE	0	0.011	0.004	24.107	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	166	ILE	0	0.001	0.009	18.895	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	167	LYS	1	0.800	0.879	20.680	0.413	0.413	0.000	0.000	0.000	0.000
163	A	168	ALA	0	0.030	0.000	15.077	-0.044	-0.044	0.000	0.000	0.000	0.000
164	A	169	GLY	0	0.035	0.002	14.838	0.046	0.046	0.000	0.000	0.000	0.000
165	A	170	ILE	0	-0.013	0.006	14.244	0.047	0.047	0.000	0.000	0.000	0.000
166	A	171	GLY	0	0.029	-0.020	14.932	0.114	0.114	0.000	0.000	0.000	0.000
167	A	172	GLY	0	-0.014	-0.029	12.059	-0.036	-0.036	0.000	0.000	0.000	0.000
168	A	173	GLY	0	0.001	0.009	12.117	0.025	0.025	0.000	0.000	0.000	0.000
169	A	174	SER	0	0.034	0.014	13.872	0.054	0.054	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.004	0.054	17.647	0.046	0.046	0.000	0.000	0.000	0.000
171	A	176	CYS	0	-0.015	-0.022	17.976	-0.049	-0.049	0.000	0.000	0.000	0.000
172	A	177	SER	0	0.019	-0.034	18.737	-0.016	-0.016	0.000	0.000	0.000	0.000
173	A	178	THR	0	0.090	0.038	17.199	0.028	0.028	0.000	0.000	0.000	0.000
174	A	179	ARG	1	0.937	1.013	12.680	0.469	0.469	0.000	0.000	0.000	0.000
175	A	180	ILE	0	-0.051	-0.024	16.000	0.001	0.001	0.000	0.000	0.000	0.000
176	A	181	LYS	1	0.868	0.937	18.532	0.254	0.254	0.000	0.000	0.000	0.000
177	A	182	THR	0	-0.020	-0.014	17.853	-0.017	-0.017	0.000	0.000	0.000	0.000
178	A	183	GLY	0	0.011	0.015	14.700	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	184	PHE	0	-0.036	-0.011	12.815	-0.145	-0.145	0.000	0.000	0.000	0.000
180	A	185	GLY	0	0.024	-0.014	12.004	0.136	0.136	0.000	0.000	0.000	0.000
181	A	186	VAL	0	-0.033	-0.011	7.245	-0.210	-0.210	0.000	0.000	0.000	0.000
182	A	187	PRO	0	-0.024	0.001	6.416	0.330	0.330	0.000	0.000	0.000	0.000
183	A	188	MET	0	0.017	0.000	9.107	-0.256	-0.256	0.000	0.000	0.000	0.000
184	A	189	LEU	0	0.021	0.031	9.920	-0.019	-0.019	0.000	0.000	0.000	0.000
185	A	190	THR	0	0.025	0.030	4.721	-0.217	-0.183	-0.001	-0.005	-0.027	0.000
186	A	191	CYS	0	-0.049	0.001	7.654	-0.054	-0.054	0.000	0.000	0.000	0.000
187	A	192	ILE	0	-0.017	0.005	10.294	0.048	0.048	0.000	0.000	0.000	0.000
188	A	193	GLN	0	0.049	0.023	9.524	0.121	0.121	0.000	0.000	0.000	0.000
189	A	194	ASP	-1	-0.837	-0.918	8.600	-2.245	-2.245	0.000	0.000	0.000	0.000
190	A	195	CYS	0	-0.061	-0.045	10.458	0.130	0.130	0.000	0.000	0.000	0.000
191	A	196	SER	0	-0.010	-0.004	13.957	0.130	0.130	0.000	0.000	0.000	0.000
192	A	197	ARG	1	0.880	0.945	10.140	1.608	1.608	0.000	0.000	0.000	0.000
193	A	198	ALA	0	-0.026	-0.008	15.095	0.055	0.055	0.000	0.000	0.000	0.000
194	A	199	ASP	-1	-0.887	-0.950	17.843	-0.352	-0.352	0.000	0.000	0.000	0.000
195	A	200	ARG	1	0.878	0.943	20.788	0.432	0.432	0.000	0.000	0.000	0.000
196	A	201	SER	0	-0.001	-0.010	20.810	-0.030	-0.030	0.000	0.000	0.000	0.000
197	A	202	ILE	0	-0.017	0.003	16.578	-0.018	-0.018	0.000	0.000	0.000	0.000
198	A	203	VAL	0	0.020	0.001	19.979	0.046	0.046	0.000	0.000	0.000	0.000
199	A	204	ALA	0	0.011	-0.010	17.479	-0.058	-0.058	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.822	-0.908	18.117	-0.342	-0.342	0.000	0.000	0.000	0.000
201	A	206	GLY	0	0.021	-0.009	17.731	-0.050	-0.050	0.000	0.000	0.000	0.000
202	A	207	GLY	0	-0.015	-0.028	16.424	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	208	ILE	0	-0.029	-0.003	17.476	0.045	0.045	0.000	0.000	0.000	0.000
204	A	209	LYS	1	0.825	0.910	16.887	0.068	0.068	0.000	0.000	0.000	0.000
205	A	210	THR	0	0.022	0.014	20.066	0.024	0.024	0.000	0.000	0.000	0.000
206	A	211	SER	0	0.080	0.030	22.088	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	212	GLY	0	0.037	0.017	20.970	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	213	ASP	-1	-0.802	-0.911	17.680	-0.067	-0.067	0.000	0.000	0.000	0.000
209	A	214	ILE	0	0.012	0.012	18.715	-0.047	-0.047	0.000	0.000	0.000	0.000
210	A	215	VAL	0	0.006	0.006	20.762	-0.026	-0.026	0.000	0.000	0.000	0.000
211	A	216	LYS	1	0.882	0.949	14.719	-0.178	-0.178	0.000	0.000	0.000	0.000
212	A	217	ALA	0	0.004	-0.003	16.291	-0.054	-0.054	0.000	0.000	0.000	0.000
213	A	218	LEU	0	0.003	0.008	17.360	-0.055	-0.055	0.000	0.000	0.000	0.000
214	A	219	ALA	0	0.011	0.003	17.541	-0.022	-0.022	0.000	0.000	0.000	0.000
215	A	220	PHE	0	-0.027	-0.041	10.325	0.014	0.014	0.000	0.000	0.000	0.000
216	A	221	GLY	0	0.035	0.024	14.655	-0.122	-0.122	0.000	0.000	0.000	0.000
217	A	222	ALA	0	-0.091	-0.029	17.246	-0.022	-0.022	0.000	0.000	0.000	0.000
218	A	223	ASP	-1	-0.765	-0.858	18.970	-0.284	-0.284	0.000	0.000	0.000	0.000
219	A	224	PHE	0	-0.015	-0.004	22.160	0.040	0.040	0.000	0.000	0.000	0.000
220	A	225	VAL	0	-0.034	-0.010	20.607	-0.046	-0.046	0.000	0.000	0.000	0.000
221	A	226	MET	0	0.011	0.036	22.181	0.024	0.024	0.000	0.000	0.000	0.000
222	A	227	ILE	0	-0.034	-0.016	22.802	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	228	GLY	0	0.091	0.032	25.011	0.007	0.007	0.000	0.000	0.000	0.000
224	A	229	GLY	0	0.021	0.001	24.988	0.019	0.019	0.000	0.000	0.000	0.000
225	A	230	MET	0	-0.034	-0.020	24.553	0.013	0.013	0.000	0.000	0.000	0.000
226	A	231	LEU	0	0.043	0.019	27.158	0.017	0.017	0.000	0.000	0.000	0.000
227	A	232	ALA	0	0.019	0.020	29.159	0.007	0.007	0.000	0.000	0.000	0.000
228	A	233	GLY	0	0.037	0.002	30.958	0.010	0.010	0.000	0.000	0.000	0.000
229	A	234	SER	0	-0.004	0.011	33.874	0.009	0.009	0.000	0.000	0.000	0.000
230	A	235	ALA	0	0.027	0.008	35.791	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	236	PRO	0	-0.007	-0.004	36.790	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	237	THR	0	-0.067	-0.032	33.689	-0.006	-0.006	0.000	0.000	0.000	0.000
233	A	238	PRO	0	0.054	0.041	35.621	0.009	0.009	0.000	0.000	0.000	0.000
234	A	239	GLY	0	0.020	0.010	38.087	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	240	GLU	-1	-0.914	-0.950	40.601	-0.069	-0.069	0.000	0.000	0.000	0.000
236	A	241	VAL	0	-0.045	-0.026	40.918	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	242	PHE	0	-0.009	-0.018	41.736	0.003	0.003	0.000	0.000	0.000	0.000
238	A	243	GLN	0	-0.052	-0.029	42.770	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	244	LYS	1	0.938	0.984	38.816	0.042	0.042	0.000	0.000	0.000	0.000
240	A	245	ASP	-1	-0.875	-0.949	45.311	-0.028	-0.028	0.000	0.000	0.000	0.000
241	A	246	ASP	-1	-0.872	-0.924	42.088	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	247	GLY	0	-0.012	0.002	44.883	0.004	0.004	0.000	0.000	0.000	0.000
243	A	248	SER	0	-0.081	-0.045	39.646	-0.004	-0.004	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.961	0.974	40.376	0.039	0.039	0.000	0.000	0.000	0.000
245	A	250	VAL	0	-0.023	-0.002	37.460	0.000	0.000	0.000	0.000	0.000	0.000
246	A	251	LYS	1	0.805	0.932	36.546	0.093	0.093	0.000	0.000	0.000	0.000
247	A	252	ARG	1	0.857	0.922	37.237	0.065	0.065	0.000	0.000	0.000	0.000
248	A	253	TYR	0	-0.004	-0.012	34.745	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	254	ARG	1	0.955	0.973	37.460	0.086	0.086	0.000	0.000	0.000	0.000
250	A	255	GLY	0	0.038	0.032	36.761	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	256	MET	0	-0.051	-0.037	30.871	0.001	0.001	0.000	0.000	0.000	0.000
252	A	257	ALA	0	0.090	0.055	32.384	-0.013	-0.013	0.000	0.000	0.000	0.000
253	A	258	SER	0	0.012	-0.003	28.451	-0.017	-0.017	0.000	0.000	0.000	0.000
254	A	259	ARG	1	0.932	0.967	27.515	0.159	0.159	0.000	0.000	0.000	0.000
255	A	260	GLU	-1	-0.846	-0.928	28.342	-0.180	-0.180	0.000	0.000	0.000	0.000
256	A	261	ALA	0	-0.008	0.008	29.168	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	262	GLN	0	0.018	0.001	21.487	0.001	0.001	0.000	0.000	0.000	0.000
258	A	263	GLU	-1	-0.874	-0.927	25.654	-0.280	-0.280	0.000	0.000	0.000	0.000
259	A	264	ALA	0	-0.020	-0.013	27.402	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	265	PHE	0	-0.019	-0.004	21.664	-0.007	-0.007	0.000	0.000	0.000	0.000
261	A	266	LEU	0	-0.057	-0.018	21.193	-0.023	-0.023	0.000	0.000	0.000	0.000
262	A	267	GLY	0	0.019	0.015	24.710	0.005	0.005	0.000	0.000	0.000	0.000
263	A	268	GLN	0	-0.047	-0.035	25.794	0.046	0.046	0.000	0.000	0.000	0.000
264	A	269	MET	0	-0.032	-0.004	28.932	0.020	0.020	0.000	0.000	0.000	0.000
265	A	270	HIS	0	0.037	0.025	30.879	0.007	0.007	0.000	0.000	0.000	0.000
266	A	271	GLU	-1	-0.890	-0.962	34.329	-0.137	-0.137	0.000	0.000	0.000	0.000
267	A	272	TRP	0	0.024	0.015	35.370	0.012	0.012	0.000	0.000	0.000	0.000
268	A	273	LYS	1	0.774	0.895	29.892	0.185	0.185	0.000	0.000	0.000	0.000
269	A	274	THR	0	0.028	-0.001	35.548	0.000	0.000	0.000	0.000	0.000	0.000
270	A	275	ALA	0	-0.050	-0.005	36.165	0.006	0.006	0.000	0.000	0.000	0.000
271	A	276	GLU	-1	-0.882	-0.940	38.210	-0.089	-0.089	0.000	0.000	0.000	0.000
272	A	277	GLY	0	-0.026	-0.005	38.015	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	278	VAL	0	-0.015	-0.008	36.500	0.008	0.008	0.000	0.000	0.000	0.000
274	A	279	ALA	0	-0.067	-0.042	37.121	-0.007	-0.007	0.000	0.000	0.000	0.000
275	A	280	THR	0	-0.006	-0.007	31.888	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	281	GLU	-1	-0.854	-0.929	34.823	-0.062	-0.062	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.027	-0.007	31.756	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	283	PRO	0	0.013	-0.001	32.049	0.003	0.003	0.000	0.000	0.000	0.000
279	A	284	PHE	0	-0.012	-0.004	34.469	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	285	LYS	1	0.860	0.947	29.029	0.096	0.096	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.867	-0.947	35.320	-0.039	-0.039	0.000	0.000	0.000	0.000
282	A	287	ASN	0	-0.016	-0.012	36.153	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	288	PRO	0	0.068	0.025	35.001	0.001	0.001	0.000	0.000	0.000	0.000
284	A	289	ASP	-1	-0.822	-0.912	35.056	-0.062	-0.062	0.000	0.000	0.000	0.000
285	A	290	GLY	0	0.009	0.011	35.734	0.001	0.001	0.000	0.000	0.000	0.000
286	A	291	ILE	0	0.015	0.020	29.847	0.002	0.002	0.000	0.000	0.000	0.000
287	A	292	ILE	0	-0.004	-0.012	31.003	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	293	ALA	0	0.006	0.004	32.167	0.000	0.000	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.885	-0.936	29.797	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	295	ILE	0	-0.076	-0.045	26.993	0.007	0.007	0.000	0.000	0.000	0.000
291	A	296	ILE	0	-0.007	0.003	28.438	0.002	0.002	0.000	0.000	0.000	0.000
292	A	297	GLY	0	0.004	0.003	30.672	0.004	0.004	0.000	0.000	0.000	0.000
293	A	298	GLY	0	-0.007	-0.007	27.082	0.012	0.012	0.000	0.000	0.000	0.000
294	A	299	LEU	0	0.007	0.003	24.803	0.012	0.012	0.000	0.000	0.000	0.000
295	A	300	ARG	1	0.954	0.973	26.982	0.044	0.044	0.000	0.000	0.000	0.000
296	A	301	SER	0	0.011	0.014	28.272	0.012	0.012	0.000	0.000	0.000	0.000
297	A	302	GLY	0	0.015	-0.002	24.603	0.018	0.018	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.018	-0.015	24.922	0.013	0.013	0.000	0.000	0.000	0.000
299	A	304	THR	0	0.000	0.009	26.685	0.006	0.006	0.000	0.000	0.000	0.000
300	A	305	TYR	0	-0.031	-0.012	24.272	0.013	0.013	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.006	0.013	23.064	0.025	0.025	0.000	0.000	0.000	0.000
302	A	307	GLY	0	0.010	0.004	24.480	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	308	ALA	0	-0.132	-0.066	25.335	-0.008	-0.008	0.000	0.000	0.000	0.000
304	A	309	ASP	-1	-0.827	-0.923	27.516	-0.030	-0.030	0.000	0.000	0.000	0.000
305	A	310	SER	0	0.017	0.008	28.316	-0.012	-0.012	0.000	0.000	0.000	0.000
306	A	311	ILE	0	0.059	0.017	23.371	0.012	0.012	0.000	0.000	0.000	0.000
307	A	312	SER	0	0.045	0.029	23.775	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	313	GLU	-1	-0.814	-0.878	23.939	-0.058	-0.058	0.000	0.000	0.000	0.000
309	A	314	LEU	0	-0.048	-0.021	21.064	0.022	0.022	0.000	0.000	0.000	0.000
310	A	315	GLN	0	-0.059	-0.022	19.655	0.031	0.031	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.779	0.864	19.418	0.048	0.048	0.000	0.000	0.000	0.000
312	A	317	LYS	1	0.842	0.926	20.546	-0.016	-0.016	0.000	0.000	0.000	0.000
313	A	318	LEU	0	-0.015	0.018	13.683	0.070	0.070	0.000	0.000	0.000	0.000
314	A	319	ASN	0	0.019	0.002	15.952	0.080	0.080	0.000	0.000	0.000	0.000
315	A	320	TYR	0	-0.031	-0.014	8.825	0.041	0.041	0.000	0.000	0.000	0.000
316	A	321	VAL	0	0.027	0.019	12.223	0.108	0.108	0.000	0.000	0.000	0.000
317	A	322	ILE	0	0.028	0.005	6.486	-0.168	-0.168	0.000	0.000	0.000	0.000
318	A	323	VAL	0	-0.041	-0.021	9.835	0.005	0.005	0.000	0.000	0.000	0.000
319	A	324	THR	0	0.017	-0.003	9.882	0.076	0.076	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.042	0.000	11.424	-0.139	-0.139	0.000	0.000	0.000	0.000
321	A	326	ALA	0	0.020	0.015	13.515	-0.083	-0.083	0.000	0.000	0.000	0.000
322	A	327	GLY	0	-0.043	-0.011	14.786	-0.057	-0.057	0.000	0.000	0.000	0.000
323	A	328	ARG	1	0.887	0.960	11.020	-0.627	-0.627	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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