FMO DATABASE

FMODB ID: 52YKZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4544669.812961
FMO2-HF: Nuclear repulsion	4420764.985953
FMO2-HF: Total energy	-123904.827008
FMO2-MP2: Total energy	-124256.600568

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.
1.406	3.095	-0.017	-0.865	-0.808	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 : 0.021 / q_NPA : 0.001

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	0.028	0.023	3.863	1.424	3.113	-0.017	-0.865	-0.808	0.002
4	A	9	THR	0	-0.020	-0.030	6.300	-0.374	-0.374	0.000	0.000	0.000	0.000
5	A	10	PHE	0	0.052	0.016	9.966	0.007	0.007	0.000	0.000	0.000	0.000
6	A	11	ASP	-1	-0.809	-0.904	12.548	0.047	0.047	0.000	0.000	0.000	0.000
7	A	12	ASP	-1	-0.814	-0.878	7.150	0.621	0.621	0.000	0.000	0.000	0.000
8	A	13	VAL	0	-0.005	0.005	8.838	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.034	-0.013	11.172	0.019	0.019	0.000	0.000	0.000	0.000
10	A	15	LEU	0	0.030	0.006	14.529	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	16	VAL	0	-0.040	-0.014	16.210	0.052	0.052	0.000	0.000	0.000	0.000
12	A	17	PRO	0	-0.026	-0.014	18.709	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	18	SER	0	-0.024	-0.011	22.512	0.004	0.004	0.000	0.000	0.000	0.000
14	A	19	TYR	0	-0.020	-0.023	24.648	0.010	0.010	0.000	0.000	0.000	0.000
15	A	20	ASN	0	0.085	0.020	28.384	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	21	HIS	0	0.004	0.026	30.573	0.008	0.008	0.000	0.000	0.000	0.000
17	A	22	HIS	0	-0.031	-0.007	31.921	0.014	0.014	0.000	0.000	0.000	0.000
18	A	23	GLU	-1	-0.807	-0.891	35.326	-0.052	-0.052	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.014	-0.027	36.302	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	25	ARG	1	0.828	0.911	37.286	0.059	0.059	0.000	0.000	0.000	0.000
21	A	26	ARG	1	0.830	0.908	34.613	0.126	0.126	0.000	0.000	0.000	0.000
22	A	27	VAL	0	0.025	0.005	36.036	0.000	0.000	0.000	0.000	0.000	0.000
23	A	28	VAL	0	0.000	0.009	30.218	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	29	GLU	-1	-0.782	-0.865	33.101	-0.152	-0.152	0.000	0.000	0.000	0.000
25	A	30	THR	0	-0.045	-0.043	29.506	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	31	THR	0	-0.066	-0.055	29.927	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	32	SER	0	-0.079	-0.037	25.974	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	33	THR	0	0.002	-0.031	28.283	0.023	0.023	0.000	0.000	0.000	0.000
29	A	34	ASP	-1	-0.819	-0.901	26.676	-0.317	-0.317	0.000	0.000	0.000	0.000
30	A	35	ARG	1	0.878	0.934	19.946	0.552	0.552	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.059	-0.027	26.570	0.006	0.006	0.000	0.000	0.000	0.000
32	A	37	GLY	0	-0.022	-0.003	29.865	0.019	0.019	0.000	0.000	0.000	0.000
33	A	38	LYS	1	0.752	0.864	31.522	0.265	0.265	0.000	0.000	0.000	0.000
34	A	39	LEU	0	-0.037	-0.020	28.976	0.015	0.015	0.000	0.000	0.000	0.000
35	A	40	THR	0	0.039	0.018	31.165	-0.019	-0.019	0.000	0.000	0.000	0.000
36	A	41	LEU	0	-0.043	-0.008	30.055	0.011	0.011	0.000	0.000	0.000	0.000
37	A	42	ASN	0	-0.025	-0.018	31.860	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	43	LEU	0	0.054	0.037	29.137	0.001	0.001	0.000	0.000	0.000	0.000
39	A	44	PRO	0	0.006	0.016	26.893	0.005	0.005	0.000	0.000	0.000	0.000
40	A	45	VAL	0	-0.025	-0.025	26.589	-0.023	-0.023	0.000	0.000	0.000	0.000
41	A	46	ILE	0	0.007	-0.003	27.004	0.014	0.014	0.000	0.000	0.000	0.000
42	A	47	SER	0	0.010	-0.026	27.845	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.041	-0.010	26.574	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	49	ASN	0	-0.010	0.005	27.397	0.014	0.014	0.000	0.000	0.000	0.000
45	A	50	MET	0	-0.039	-0.029	27.316	0.000	0.000	0.000	0.000	0.000	0.000
46	A	51	ASP	-1	-0.763	-0.857	30.503	-0.087	-0.087	0.000	0.000	0.000	0.000
47	A	52	THR	0	-0.014	-0.006	31.094	0.003	0.003	0.000	0.000	0.000	0.000
48	A	53	ILE	0	-0.091	-0.042	29.313	0.006	0.006	0.000	0.000	0.000	0.000
49	A	54	THR	0	0.004	-0.016	31.628	0.005	0.005	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.791	-0.889	34.391	-0.090	-0.090	0.000	0.000	0.000	0.000
51	A	56	SER	0	-0.038	-0.062	37.934	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	57	ASN	0	-0.018	-0.004	40.363	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	58	MET	0	0.007	0.023	33.316	0.000	0.000	0.000	0.000	0.000	0.000
54	A	59	ALA	0	-0.006	0.003	36.256	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	60	ASN	0	0.020	0.005	37.271	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	61	PHE	0	-0.008	0.000	34.359	0.000	0.000	0.000	0.000	0.000	0.000
57	A	62	MET	0	0.020	0.019	30.829	0.006	0.006	0.000	0.000	0.000	0.000
58	A	63	HIS	0	0.063	0.052	35.748	0.004	0.004	0.000	0.000	0.000	0.000
59	A	64	SER	0	-0.107	-0.077	38.116	0.003	0.003	0.000	0.000	0.000	0.000
60	A	65	LYS	1	0.817	0.903	35.228	0.088	0.088	0.000	0.000	0.000	0.000
61	A	66	GLY	0	0.001	0.013	35.543	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	67	ALA	0	-0.027	-0.003	31.991	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	68	MET	0	-0.019	0.000	31.589	0.000	0.000	0.000	0.000	0.000	0.000
64	A	69	GLY	0	0.046	0.019	32.036	0.002	0.002	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.009	-0.011	30.065	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	71	LEU	0	0.029	0.025	32.104	0.006	0.006	0.000	0.000	0.000	0.000
67	A	72	HIS	0	-0.040	-0.015	32.528	-0.020	-0.020	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.896	0.936	28.164	0.186	0.186	0.000	0.000	0.000	0.000
69	A	74	PHE	0	-0.081	-0.038	30.192	0.002	0.002	0.000	0.000	0.000	0.000
70	A	75	MET	0	0.003	0.022	36.178	0.008	0.008	0.000	0.000	0.000	0.000
71	A	76	THR	0	-0.021	-0.049	39.688	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	77	ILE	0	0.033	0.000	41.334	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.835	-0.906	42.866	-0.087	-0.087	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.816	-0.872	43.095	-0.079	-0.079	0.000	0.000	0.000	0.000
75	A	80	ASN	0	0.011	0.002	37.934	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	81	ILE	0	0.001	0.006	41.412	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	82	GLN	0	-0.028	-0.033	44.112	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	83	GLU	-1	-0.726	-0.813	40.568	-0.084	-0.084	0.000	0.000	0.000	0.000
79	A	84	PHE	0	-0.008	-0.015	39.437	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	85	LYS	1	0.888	0.944	41.675	0.096	0.096	0.000	0.000	0.000	0.000
81	A	86	LYS	1	0.840	0.918	44.020	0.081	0.081	0.000	0.000	0.000	0.000
82	A	87	CYS	0	-0.072	-0.017	40.224	0.001	0.001	0.000	0.000	0.000	0.000
83	A	88	LYS	1	0.882	0.937	42.262	0.094	0.094	0.000	0.000	0.000	0.000
84	A	89	GLY	0	0.005	-0.001	40.944	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	90	PRO	0	-0.013	-0.017	36.452	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	91	VAL	0	0.012	0.004	35.245	0.000	0.000	0.000	0.000	0.000	0.000
87	A	92	PHE	0	0.015	0.001	29.724	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	93	VAL	0	0.001	0.009	33.516	0.010	0.010	0.000	0.000	0.000	0.000
89	A	94	SER	0	-0.020	-0.021	31.191	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	95	VAL	0	0.003	0.003	31.633	0.014	0.014	0.000	0.000	0.000	0.000
91	A	96	GLY	0	0.016	-0.002	30.802	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	97	CYS	0	-0.060	-0.040	29.374	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	98	THR	0	-0.004	-0.004	32.061	0.001	0.001	0.000	0.000	0.000	0.000
94	A	99	GLU	-1	-0.791	-0.897	35.580	-0.137	-0.137	0.000	0.000	0.000	0.000
95	A	100	ASN	0	-0.018	-0.010	38.572	0.007	0.007	0.000	0.000	0.000	0.000
96	A	101	GLU	-1	-0.805	-0.868	34.398	-0.144	-0.144	0.000	0.000	0.000	0.000
97	A	102	LEU	0	-0.009	0.001	35.467	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	103	GLN	0	0.009	-0.007	38.330	0.005	0.005	0.000	0.000	0.000	0.000
99	A	104	ARG	1	0.752	0.848	36.530	0.133	0.133	0.000	0.000	0.000	0.000
100	A	105	ALA	0	-0.011	-0.014	36.742	0.001	0.001	0.000	0.000	0.000	0.000
101	A	106	GLU	-1	-0.851	-0.908	38.717	-0.127	-0.127	0.000	0.000	0.000	0.000
102	A	107	ALA	0	0.034	0.015	42.169	0.003	0.003	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.016	-0.020	37.990	0.003	0.003	0.000	0.000	0.000	0.000
104	A	109	ARG	1	0.705	0.813	40.826	0.132	0.132	0.000	0.000	0.000	0.000
105	A	110	ASP	-1	-0.837	-0.885	42.024	-0.115	-0.115	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.059	-0.023	43.799	0.006	0.006	0.000	0.000	0.000	0.000
107	A	112	GLY	0	-0.017	-0.014	44.159	0.005	0.005	0.000	0.000	0.000	0.000
108	A	113	ALA	0	-0.019	0.006	38.497	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.809	-0.906	38.382	-0.150	-0.150	0.000	0.000	0.000	0.000
110	A	115	PHE	0	-0.033	-0.019	32.934	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	116	PHE	0	0.019	0.005	33.049	0.008	0.008	0.000	0.000	0.000	0.000
112	A	117	CYS	0	-0.038	-0.016	27.793	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	118	VAL	0	0.003	0.006	27.788	0.015	0.015	0.000	0.000	0.000	0.000
114	A	119	ASP	-1	-0.784	-0.881	26.197	-0.264	-0.264	0.000	0.000	0.000	0.000
115	A	120	VAL	0	-0.044	-0.040	24.027	0.026	0.026	0.000	0.000	0.000	0.000
116	A	121	ALA	0	0.021	0.025	22.601	-0.026	-0.026	0.000	0.000	0.000	0.000
117	A	122	HIS	0	-0.027	-0.022	17.576	-0.039	-0.039	0.000	0.000	0.000	0.000
118	A	123	ALA	0	0.004	0.005	20.909	0.020	0.020	0.000	0.000	0.000	0.000
119	A	124	HIS	0	0.038	0.028	17.420	0.032	0.032	0.000	0.000	0.000	0.000
120	A	125	ALA	0	0.040	0.011	20.625	0.005	0.005	0.000	0.000	0.000	0.000
121	A	126	LYS	1	0.990	0.999	23.790	0.285	0.285	0.000	0.000	0.000	0.000
122	A	127	TYR	0	0.014	-0.002	26.136	0.007	0.007	0.000	0.000	0.000	0.000
123	A	128	VAL	0	0.071	0.052	25.171	0.019	0.019	0.000	0.000	0.000	0.000
124	A	129	GLY	0	0.074	0.044	27.143	0.001	0.001	0.000	0.000	0.000	0.000
125	A	130	LYS	1	0.874	0.926	27.978	0.211	0.211	0.000	0.000	0.000	0.000
126	A	131	THR	0	0.039	0.007	30.223	0.017	0.017	0.000	0.000	0.000	0.000
127	A	132	LEU	0	0.017	0.017	26.260	0.014	0.014	0.000	0.000	0.000	0.000
128	A	133	LYS	1	0.911	0.963	30.665	0.214	0.214	0.000	0.000	0.000	0.000
129	A	134	SER	0	-0.042	-0.031	32.803	0.013	0.013	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.061	0.035	32.182	0.010	0.010	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.783	0.861	30.491	0.264	0.264	0.000	0.000	0.000	0.000
132	A	137	GLN	0	-0.065	-0.044	34.691	0.011	0.011	0.000	0.000	0.000	0.000
133	A	138	LEU	0	-0.024	0.014	37.880	0.006	0.006	0.000	0.000	0.000	0.000
134	A	139	LEU	0	-0.003	0.010	35.203	0.009	0.009	0.000	0.000	0.000	0.000
135	A	140	GLY	0	0.032	0.020	38.080	0.004	0.004	0.000	0.000	0.000	0.000
136	A	141	SER	0	-0.021	-0.024	36.283	-0.013	-0.013	0.000	0.000	0.000	0.000
137	A	142	ARG	1	0.877	0.941	35.876	0.143	0.143	0.000	0.000	0.000	0.000
138	A	143	CYS	0	0.024	0.035	31.282	-0.021	-0.021	0.000	0.000	0.000	0.000
139	A	144	ILE	0	-0.027	-0.015	29.253	0.010	0.010	0.000	0.000	0.000	0.000
140	A	145	MET	0	0.011	0.014	25.351	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	146	ALA	0	-0.021	-0.016	24.939	0.022	0.022	0.000	0.000	0.000	0.000
142	A	147	GLY	0	0.023	0.026	21.947	-0.048	-0.048	0.000	0.000	0.000	0.000
143	A	148	ASN	0	-0.002	0.002	19.072	0.040	0.040	0.000	0.000	0.000	0.000
144	A	149	VAL	0	0.004	-0.007	16.793	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	150	ALA	0	0.006	-0.040	12.104	0.045	0.045	0.000	0.000	0.000	0.000
146	A	151	THR	0	0.033	0.016	10.345	-0.141	-0.141	0.000	0.000	0.000	0.000
147	A	152	TYR	0	-0.011	-0.028	11.837	0.163	0.163	0.000	0.000	0.000	0.000
148	A	153	ALA	0	0.008	0.000	13.436	0.159	0.159	0.000	0.000	0.000	0.000
149	A	154	GLY	0	-0.017	-0.005	15.339	0.121	0.121	0.000	0.000	0.000	0.000
150	A	155	ALA	0	0.034	0.000	16.539	0.097	0.097	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.839	-0.900	17.703	-0.583	-0.583	0.000	0.000	0.000	0.000
152	A	157	TYR	0	-0.029	-0.023	19.279	0.089	0.089	0.000	0.000	0.000	0.000
153	A	158	LEU	0	0.017	0.004	20.935	0.061	0.061	0.000	0.000	0.000	0.000
154	A	159	ALA	0	0.017	0.011	22.270	0.045	0.045	0.000	0.000	0.000	0.000
155	A	160	SER	0	-0.038	-0.010	22.804	0.051	0.051	0.000	0.000	0.000	0.000
156	A	161	CYS	0	-0.144	-0.066	24.942	0.041	0.041	0.000	0.000	0.000	0.000
157	A	162	GLY	0	0.004	0.013	27.046	0.030	0.030	0.000	0.000	0.000	0.000
158	A	163	ALA	0	-0.027	-0.007	25.127	0.024	0.024	0.000	0.000	0.000	0.000
159	A	164	ASP	-1	-0.744	-0.846	26.626	-0.289	-0.289	0.000	0.000	0.000	0.000
160	A	165	ILE	0	-0.004	-0.005	24.466	-0.019	-0.019	0.000	0.000	0.000	0.000
161	A	166	ILE	0	-0.020	-0.011	19.233	0.006	0.006	0.000	0.000	0.000	0.000
162	A	167	LYS	1	0.827	0.907	21.293	0.287	0.287	0.000	0.000	0.000	0.000
163	A	168	ALA	0	0.007	-0.011	15.830	-0.023	-0.023	0.000	0.000	0.000	0.000
164	A	169	GLY	0	0.042	0.011	15.628	0.022	0.022	0.000	0.000	0.000	0.000
165	A	170	ILE	0	-0.020	0.012	14.818	0.057	0.057	0.000	0.000	0.000	0.000
166	A	171	GLY	0	0.059	0.007	15.581	0.063	0.063	0.000	0.000	0.000	0.000
167	A	172	GLY	0	-0.035	-0.011	11.788	0.083	0.083	0.000	0.000	0.000	0.000
168	A	173	GLY	0	0.005	0.006	12.115	0.155	0.155	0.000	0.000	0.000	0.000
169	A	174	SER	0	0.022	0.007	13.881	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.012	0.009	17.575	0.060	0.060	0.000	0.000	0.000	0.000
171	A	176	CYS	0	-0.015	-0.007	18.182	0.007	0.007	0.000	0.000	0.000	0.000
172	A	177	SER	0	0.007	-0.018	18.731	0.021	0.021	0.000	0.000	0.000	0.000
173	A	178	THR	0	0.063	0.026	17.121	0.024	0.024	0.000	0.000	0.000	0.000
174	A	179	ARG	1	0.906	0.976	12.845	-0.110	-0.110	0.000	0.000	0.000	0.000
175	A	180	ILE	0	-0.018	-0.015	16.187	0.024	0.024	0.000	0.000	0.000	0.000
176	A	181	LYS	1	0.774	0.877	18.979	0.016	0.016	0.000	0.000	0.000	0.000
177	A	182	THR	0	-0.033	-0.022	18.101	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	183	GLY	0	0.007	0.012	14.514	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	184	PHE	0	-0.030	-0.007	12.747	-0.029	-0.029	0.000	0.000	0.000	0.000
180	A	185	GLY	0	-0.015	-0.031	12.187	0.081	0.081	0.000	0.000	0.000	0.000
181	A	186	VAL	0	-0.005	0.000	7.250	-0.084	-0.084	0.000	0.000	0.000	0.000
182	A	187	PRO	0	-0.016	0.001	6.406	0.083	0.083	0.000	0.000	0.000	0.000
183	A	188	MET	0	0.027	0.016	9.474	-0.382	-0.382	0.000	0.000	0.000	0.000
184	A	189	LEU	0	-0.010	0.016	9.770	-0.062	-0.062	0.000	0.000	0.000	0.000
185	A	190	THR	0	0.022	0.014	4.984	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	191	CYS	0	-0.090	-0.012	8.156	-0.081	-0.081	0.000	0.000	0.000	0.000
187	A	192	ILE	0	0.044	0.025	10.697	0.010	0.010	0.000	0.000	0.000	0.000
188	A	193	GLN	0	0.065	0.060	8.497	0.266	0.266	0.000	0.000	0.000	0.000
189	A	194	ASP	-1	-0.818	-0.889	8.551	-2.265	-2.265	0.000	0.000	0.000	0.000
190	A	195	CYS	0	-0.052	-0.043	10.518	0.224	0.224	0.000	0.000	0.000	0.000
191	A	196	SER	0	-0.009	-0.020	14.092	0.097	0.097	0.000	0.000	0.000	0.000
192	A	197	ARG	1	0.840	0.920	10.026	1.826	1.826	0.000	0.000	0.000	0.000
193	A	198	ALA	0	-0.002	0.005	15.192	0.071	0.071	0.000	0.000	0.000	0.000
194	A	199	ASP	-1	-0.852	-0.924	18.174	-0.435	-0.435	0.000	0.000	0.000	0.000
195	A	200	ARG	1	0.842	0.920	21.040	0.467	0.467	0.000	0.000	0.000	0.000
196	A	201	SER	0	0.019	-0.007	21.008	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	202	ILE	0	-0.033	-0.002	16.982	0.003	0.003	0.000	0.000	0.000	0.000
198	A	203	VAL	0	0.013	0.003	20.305	0.031	0.031	0.000	0.000	0.000	0.000
199	A	204	ALA	0	0.026	0.003	18.101	-0.028	-0.028	0.000	0.000	0.000	0.000
200	A	205	ASP	-1	-0.809	-0.899	18.699	-0.232	-0.232	0.000	0.000	0.000	0.000
201	A	206	GLY	0	0.021	-0.013	18.485	-0.005	-0.005	0.000	0.000	0.000	0.000
202	A	207	GLY	0	0.001	-0.004	16.433	-0.030	-0.030	0.000	0.000	0.000	0.000
203	A	208	ILE	0	-0.048	-0.019	17.481	0.036	0.036	0.000	0.000	0.000	0.000
204	A	209	LYS	1	0.773	0.876	16.256	0.019	0.019	0.000	0.000	0.000	0.000
205	A	210	THR	0	-0.006	-0.022	20.044	0.009	0.009	0.000	0.000	0.000	0.000
206	A	211	SER	0	0.061	0.027	21.796	-0.024	-0.024	0.000	0.000	0.000	0.000
207	A	212	GLY	0	0.038	0.024	20.677	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	213	ASP	-1	-0.806	-0.895	17.075	-0.112	-0.112	0.000	0.000	0.000	0.000
209	A	214	ILE	0	0.019	0.013	18.279	-0.055	-0.055	0.000	0.000	0.000	0.000
210	A	215	VAL	0	0.005	0.015	20.056	-0.038	-0.038	0.000	0.000	0.000	0.000
211	A	216	LYS	1	0.855	0.928	14.156	0.076	0.076	0.000	0.000	0.000	0.000
212	A	217	ALA	0	0.006	-0.007	16.492	-0.081	-0.081	0.000	0.000	0.000	0.000
213	A	218	LEU	0	-0.010	-0.002	17.574	-0.065	-0.065	0.000	0.000	0.000	0.000
214	A	219	ALA	0	0.011	0.009	17.528	-0.035	-0.035	0.000	0.000	0.000	0.000
215	A	220	PHE	0	-0.011	-0.031	10.415	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	221	GLY	0	0.026	0.021	14.561	-0.148	-0.148	0.000	0.000	0.000	0.000
217	A	222	ALA	0	-0.070	-0.023	17.154	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	223	ASP	-1	-0.776	-0.847	19.408	-0.430	-0.430	0.000	0.000	0.000	0.000
219	A	224	PHE	0	-0.003	-0.005	22.718	0.047	0.047	0.000	0.000	0.000	0.000
220	A	225	VAL	0	-0.033	-0.013	21.184	-0.042	-0.042	0.000	0.000	0.000	0.000
221	A	226	MET	0	-0.003	0.027	22.745	0.025	0.025	0.000	0.000	0.000	0.000
222	A	227	ILE	0	-0.011	-0.007	23.263	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	228	GLY	0	0.094	0.040	25.118	0.006	0.006	0.000	0.000	0.000	0.000
224	A	229	GLY	0	0.002	-0.001	25.195	0.013	0.013	0.000	0.000	0.000	0.000
225	A	230	MET	0	-0.002	-0.001	24.642	0.007	0.007	0.000	0.000	0.000	0.000
226	A	231	LEU	0	0.056	0.026	27.270	0.009	0.009	0.000	0.000	0.000	0.000
227	A	232	ALA	0	0.012	0.012	29.376	0.006	0.006	0.000	0.000	0.000	0.000
228	A	233	GLY	0	0.066	0.038	31.216	0.009	0.009	0.000	0.000	0.000	0.000
229	A	234	SER	0	-0.016	0.000	34.008	0.004	0.004	0.000	0.000	0.000	0.000
230	A	235	ALA	0	0.036	0.008	36.053	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	236	PRO	0	0.008	-0.004	36.857	0.000	0.000	0.000	0.000	0.000	0.000
232	A	237	THR	0	-0.065	-0.025	33.537	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	238	PRO	0	0.046	0.033	35.734	0.007	0.007	0.000	0.000	0.000	0.000
234	A	239	GLY	0	0.018	0.015	38.068	0.004	0.004	0.000	0.000	0.000	0.000
235	A	240	GLU	-1	-0.889	-0.940	40.583	-0.042	-0.042	0.000	0.000	0.000	0.000
236	A	241	VAL	0	-0.036	-0.023	41.321	0.001	0.001	0.000	0.000	0.000	0.000
237	A	242	PHE	0	0.002	-0.009	42.118	0.002	0.002	0.000	0.000	0.000	0.000
238	A	243	GLN	0	-0.045	-0.035	42.947	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	244	LYS	1	0.871	0.936	38.931	-0.012	-0.012	0.000	0.000	0.000	0.000
240	A	245	ASP	-1	-0.885	-0.945	45.821	0.008	0.008	0.000	0.000	0.000	0.000
241	A	246	ASP	-1	-0.883	-0.916	42.123	0.023	0.023	0.000	0.000	0.000	0.000
242	A	247	GLY	0	0.018	0.023	45.095	0.001	0.001	0.000	0.000	0.000	0.000
243	A	248	SER	0	-0.096	-0.067	39.540	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	249	LYS	1	0.851	0.907	40.661	0.015	0.015	0.000	0.000	0.000	0.000
245	A	250	VAL	0	-0.039	-0.022	37.613	0.002	0.002	0.000	0.000	0.000	0.000
246	A	251	LYS	1	0.801	0.923	37.169	0.049	0.049	0.000	0.000	0.000	0.000
247	A	252	ARG	1	0.775	0.873	37.605	0.014	0.014	0.000	0.000	0.000	0.000
248	A	253	TYR	0	-0.004	-0.004	35.680	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	254	ARG	1	0.920	0.949	38.155	0.023	0.023	0.000	0.000	0.000	0.000
250	A	255	GLY	0	0.042	0.044	37.167	0.001	0.001	0.000	0.000	0.000	0.000
251	A	256	MET	0	-0.023	-0.029	31.101	0.001	0.001	0.000	0.000	0.000	0.000
252	A	257	ALA	0	0.069	0.041	32.057	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	258	SER	0	0.006	-0.047	28.646	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	259	ARG	1	0.805	0.884	27.395	0.035	0.035	0.000	0.000	0.000	0.000
255	A	260	GLU	-1	-0.759	-0.861	28.661	-0.053	-0.053	0.000	0.000	0.000	0.000
256	A	261	ALA	0	-0.005	0.004	29.512	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	262	GLN	0	0.007	0.003	21.448	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	263	GLU	-1	-0.774	-0.876	25.696	-0.033	-0.033	0.000	0.000	0.000	0.000
259	A	264	ALA	0	-0.018	-0.010	27.444	0.005	0.005	0.000	0.000	0.000	0.000
260	A	265	PHE	0	-0.014	-0.004	21.536	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	266	LEU	0	-0.051	-0.017	21.080	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	267	GLY	0	0.024	0.022	24.731	0.018	0.018	0.000	0.000	0.000	0.000
263	A	268	GLN	0	-0.040	-0.023	25.871	0.030	0.030	0.000	0.000	0.000	0.000
264	A	269	MET	0	-0.056	-0.014	29.203	0.012	0.012	0.000	0.000	0.000	0.000
265	A	270	HIS	0	0.042	0.017	31.043	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	271	GLU	-1	-0.842	-0.925	34.700	-0.025	-0.025	0.000	0.000	0.000	0.000
267	A	272	TRP	0	-0.016	-0.008	35.174	0.007	0.007	0.000	0.000	0.000	0.000
268	A	273	LYS	1	0.796	0.901	30.406	0.023	0.023	0.000	0.000	0.000	0.000
269	A	274	THR	0	0.007	-0.007	35.575	-0.002	-0.002	0.000	0.000	0.000	0.000
270	A	275	ALA	0	-0.043	-0.010	35.996	0.003	0.003	0.000	0.000	0.000	0.000
271	A	276	GLU	-1	-0.836	-0.932	38.054	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	277	GLY	0	-0.002	0.019	38.632	0.001	0.001	0.000	0.000	0.000	0.000
273	A	278	VAL	0	-0.081	-0.050	36.874	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	279	ALA	0	-0.042	-0.019	37.584	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	280	THR	0	-0.004	0.001	32.677	0.006	0.006	0.000	0.000	0.000	0.000
276	A	281	GLU	-1	-0.760	-0.866	35.616	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	282	VAL	0	-0.028	-0.014	31.818	0.003	0.003	0.000	0.000	0.000	0.000
278	A	283	PRO	0	0.017	0.001	32.350	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	284	PHE	0	0.001	0.004	34.581	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	285	LYS	1	0.786	0.900	29.438	0.044	0.044	0.000	0.000	0.000	0.000
281	A	286	GLU	-1	-0.758	-0.887	35.422	-0.024	-0.024	0.000	0.000	0.000	0.000
282	A	287	ASN	0	-0.023	-0.013	36.132	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	288	PRO	0	0.070	0.036	34.587	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	289	ASP	-1	-0.833	-0.933	34.504	-0.073	-0.073	0.000	0.000	0.000	0.000
285	A	290	GLY	0	0.013	0.015	35.332	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	291	ILE	0	0.011	0.016	29.572	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	292	ILE	0	-0.017	-0.016	30.438	-0.009	-0.009	0.000	0.000	0.000	0.000
288	A	293	ALA	0	0.014	0.012	31.731	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	294	ASP	-1	-0.868	-0.933	29.240	-0.050	-0.050	0.000	0.000	0.000	0.000
290	A	295	ILE	0	-0.077	-0.054	26.524	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	296	ILE	0	-0.012	0.001	27.911	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	297	GLY	0	0.012	0.007	30.114	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	298	GLY	0	-0.005	-0.008	26.283	0.002	0.002	0.000	0.000	0.000	0.000
294	A	299	LEU	0	-0.004	-0.005	24.782	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	300	ARG	1	0.928	0.958	26.475	0.113	0.113	0.000	0.000	0.000	0.000
296	A	301	SER	0	0.011	0.023	27.113	0.001	0.001	0.000	0.000	0.000	0.000
297	A	302	GLY	0	0.009	-0.004	23.879	0.003	0.003	0.000	0.000	0.000	0.000
298	A	303	LEU	0	-0.008	-0.007	24.322	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	304	THR	0	-0.007	-0.008	26.375	0.002	0.002	0.000	0.000	0.000	0.000
300	A	305	TYR	0	-0.039	-0.019	23.808	0.007	0.007	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.018	0.015	22.733	0.005	0.005	0.000	0.000	0.000	0.000
302	A	307	GLY	0	0.017	0.016	24.159	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	308	ALA	0	-0.053	-0.025	25.488	-0.007	-0.007	0.000	0.000	0.000	0.000
304	A	309	ASP	-1	-0.851	-0.919	27.642	-0.139	-0.139	0.000	0.000	0.000	0.000
305	A	310	SER	0	0.037	0.022	28.783	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	311	ILE	0	0.067	0.019	23.771	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	312	SER	0	0.044	0.027	23.905	-0.018	-0.018	0.000	0.000	0.000	0.000
308	A	313	GLU	-1	-0.851	-0.886	24.018	-0.258	-0.258	0.000	0.000	0.000	0.000
309	A	314	LEU	0	-0.045	-0.022	21.157	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	315	GLN	0	-0.048	-0.028	19.648	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	316	ARG	1	0.803	0.869	19.302	0.224	0.224	0.000	0.000	0.000	0.000
312	A	317	LYS	1	0.754	0.875	20.643	0.177	0.177	0.000	0.000	0.000	0.000
313	A	318	LEU	0	-0.022	0.012	14.138	0.038	0.038	0.000	0.000	0.000	0.000
314	A	319	ASN	0	0.025	0.006	16.075	-0.028	-0.028	0.000	0.000	0.000	0.000
315	A	320	TYR	0	-0.046	-0.037	9.251	0.019	0.019	0.000	0.000	0.000	0.000
316	A	321	VAL	0	0.018	0.019	11.773	0.024	0.024	0.000	0.000	0.000	0.000
317	A	322	ILE	0	0.021	0.001	5.695	-0.055	-0.055	0.000	0.000	0.000	0.000
318	A	323	VAL	0	-0.032	-0.007	9.014	0.099	0.099	0.000	0.000	0.000	0.000
319	A	324	THR	0	0.028	0.007	9.458	0.051	0.051	0.000	0.000	0.000	0.000
320	A	325	GLN	0	0.085	0.034	10.712	-0.063	-0.063	0.000	0.000	0.000	0.000
321	A	326	ALA	0	-0.005	0.007	13.322	-0.066	-0.066	0.000	0.000	0.000	0.000
322	A	327	GLY	0	-0.021	0.005	14.123	-0.040	-0.040	0.000	0.000	0.000	0.000
323	A	328	ARG	1	0.760	0.853	10.018	-0.533	-0.533	0.000	0.000	0.000	0.000

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