FMO DATABASE

FMODB ID: 2J75R

Calculation Name: 4BLQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4BLQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9MC14

Base Structure: X-ray

Registration Date: 2023-06-21

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	269
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3452993.603788
FMO2-HF: Nuclear repulsion	3351535.076636
FMO2-HF: Total energy	-101458.527152
FMO2-MP2: Total energy	-101752.554499

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:12:ASN)

Summations of interaction energy for fragment #1(A:12:ASN)

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.
-52.553	-52.805	27.188	-12.59	-14.348	-0.015

Interaction energy analysis for fragmet #1(A:12:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / q_NPA : 0.007

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	14	ILE	0	0.025	0.009	3.620	3.988	7.291	0.028	-1.707	-1.624	0.006
4	A	15	ILE	0	-0.005	0.003	6.202	0.006	0.006	0.000	0.000	0.000	0.000
5	A	16	ASP	-1	-0.828	-0.907	8.601	-0.058	-0.058	0.000	0.000	0.000	0.000
6	A	17	LEU	0	0.008	-0.010	12.326	0.140	0.140	0.000	0.000	0.000	0.000
7	A	18	GLY	0	0.026	0.012	14.102	-0.042	-0.042	0.000	0.000	0.000	0.000
8	A	19	PRO	0	0.040	0.010	15.841	-0.037	-0.037	0.000	0.000	0.000	0.000
9	A	20	ARG	1	0.890	0.949	14.257	-1.250	-1.250	0.000	0.000	0.000	0.000
10	A	21	VAL	0	-0.015	0.000	17.912	-0.052	-0.052	0.000	0.000	0.000	0.000
11	A	22	GLN	0	-0.030	-0.021	20.243	-0.040	-0.040	0.000	0.000	0.000	0.000
12	A	23	SER	0	0.060	0.021	20.651	-0.010	-0.010	0.000	0.000	0.000	0.000
13	A	24	LEU	0	0.018	0.020	21.468	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	25	MET	0	-0.074	-0.048	23.654	-0.059	-0.059	0.000	0.000	0.000	0.000
15	A	26	GLU	-1	-0.930	-0.971	25.593	0.344	0.344	0.000	0.000	0.000	0.000
16	A	27	GLN	0	-0.018	-0.007	24.822	0.004	0.004	0.000	0.000	0.000	0.000
17	A	28	LEU	0	-0.021	-0.025	26.358	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	29	ALA	0	-0.025	0.021	29.548	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	30	THR	0	0.002	-0.004	32.081	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	31	THR	0	-0.036	-0.026	34.617	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	32	LYS	1	0.829	0.884	36.596	-0.199	-0.199	0.000	0.000	0.000	0.000
22	A	33	LEU	0	0.076	0.037	30.717	0.010	0.010	0.000	0.000	0.000	0.000
23	A	34	GLU	-1	-0.790	-0.881	34.356	0.186	0.186	0.000	0.000	0.000	0.000
24	A	35	GLU	-1	-0.820	-0.880	36.925	0.201	0.201	0.000	0.000	0.000	0.000
25	A	36	GLY	0	-0.053	-0.012	32.988	0.010	0.010	0.000	0.000	0.000	0.000
26	A	37	VAL	0	0.006	0.013	28.747	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	38	LYS	1	0.911	0.934	28.752	-0.291	-0.291	0.000	0.000	0.000	0.000
28	A	39	ASN	0	-0.048	-0.021	27.488	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	40	LEU	0	-0.069	-0.014	23.471	0.020	0.020	0.000	0.000	0.000	0.000
30	A	41	ASP	-1	-0.855	-0.934	18.831	1.103	1.103	0.000	0.000	0.000	0.000
31	A	42	MET	0	-0.077	-0.030	18.881	0.081	0.081	0.000	0.000	0.000	0.000
32	A	43	GLY	0	0.042	0.020	16.339	0.119	0.119	0.000	0.000	0.000	0.000
33	A	44	SER	0	0.005	-0.013	16.600	-0.178	-0.178	0.000	0.000	0.000	0.000
34	A	45	VAL	0	-0.051	-0.012	12.282	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	46	TYR	0	-0.032	-0.016	11.310	-0.221	-0.221	0.000	0.000	0.000	0.000
36	A	47	GLU	-1	-0.818	-0.906	17.516	0.463	0.463	0.000	0.000	0.000	0.000
37	A	48	ILE	0	0.001	-0.003	17.642	-0.073	-0.073	0.000	0.000	0.000	0.000
38	A	49	THR	0	-0.015	-0.003	21.683	0.046	0.046	0.000	0.000	0.000	0.000
39	A	50	THR	0	-0.008	0.004	21.855	-0.043	-0.043	0.000	0.000	0.000	0.000
40	A	51	VAL	0	-0.006	-0.009	24.444	0.006	0.006	0.000	0.000	0.000	0.000
41	A	52	MET	0	-0.008	0.010	27.005	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	53	VAL	0	0.010	0.014	29.029	0.006	0.006	0.000	0.000	0.000	0.000
43	A	54	LEU	0	0.026	0.003	30.204	0.001	0.001	0.000	0.000	0.000	0.000
44	A	55	GLY	0	0.044	0.021	33.617	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	56	ASN	0	0.000	0.007	36.902	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	57	SER	0	0.021	0.023	35.576	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	58	ILE	0	0.003	0.007	32.329	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	59	LEU	0	-0.016	-0.008	28.429	0.003	0.003	0.000	0.000	0.000	0.000
49	A	60	GLY	0	-0.002	0.002	28.128	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	61	PHE	0	0.016	-0.005	23.876	0.003	0.003	0.000	0.000	0.000	0.000
51	A	62	HIS	0	-0.001	-0.012	25.073	0.002	0.002	0.000	0.000	0.000	0.000
52	A	63	LYS	1	0.897	0.934	21.974	-0.448	-0.448	0.000	0.000	0.000	0.000
53	A	64	GLY	0	0.067	0.048	20.879	0.015	0.015	0.000	0.000	0.000	0.000
54	A	65	ASP	-1	-0.823	-0.906	21.649	0.470	0.470	0.000	0.000	0.000	0.000
55	A	66	LEU	0	0.006	-0.001	25.181	-0.032	-0.032	0.000	0.000	0.000	0.000
56	A	67	VAL	0	-0.018	-0.004	26.329	0.006	0.006	0.000	0.000	0.000	0.000
57	A	68	LYS	1	0.832	0.899	28.264	-0.263	-0.263	0.000	0.000	0.000	0.000
58	A	69	MET	0	-0.043	-0.006	31.748	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	70	VAL	0	0.009	-0.006	34.053	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	71	ARG	1	0.876	0.912	37.132	-0.150	-0.150	0.000	0.000	0.000	0.000
61	A	72	PRO	0	0.019	0.022	38.537	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	73	SER	0	0.005	-0.006	41.488	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	74	VAL	0	0.003	0.012	41.656	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	75	SER	0	-0.011	-0.006	39.937	0.010	0.010	0.000	0.000	0.000	0.000
65	A	76	ALA	0	0.029	0.002	35.266	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	77	ARG	1	0.855	0.908	36.176	-0.066	-0.066	0.000	0.000	0.000	0.000
67	A	78	ASP	-1	-0.844	-0.934	37.654	0.056	0.056	0.000	0.000	0.000	0.000
68	A	79	LEU	0	-0.045	-0.008	37.466	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	80	ILE	0	-0.021	-0.010	31.609	0.006	0.006	0.000	0.000	0.000	0.000
70	A	81	GLY	0	-0.013	0.010	33.095	-0.006	-0.006	0.000	0.000	0.000	0.000
71	A	82	VAL	0	-0.059	-0.045	28.115	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	83	GLY	0	0.027	-0.003	27.847	0.018	0.018	0.000	0.000	0.000	0.000
73	A	84	TYR	0	-0.047	-0.013	25.802	-0.026	-0.026	0.000	0.000	0.000	0.000
74	A	85	ALA	0	0.029	0.009	22.452	0.028	0.028	0.000	0.000	0.000	0.000
75	A	86	THR	0	-0.027	-0.011	24.382	-0.039	-0.039	0.000	0.000	0.000	0.000
76	A	87	ALA	0	0.022	0.012	20.912	0.045	0.045	0.000	0.000	0.000	0.000
77	A	88	SER	0	0.000	-0.002	22.596	-0.055	-0.055	0.000	0.000	0.000	0.000
78	A	89	ALA	0	0.015	-0.008	22.361	0.010	0.010	0.000	0.000	0.000	0.000
79	A	90	ALA	0	-0.001	0.008	21.072	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	91	VAL	0	-0.032	-0.009	16.967	0.067	0.067	0.000	0.000	0.000	0.000
81	A	92	VAL	0	0.014	0.008	15.851	-0.104	-0.104	0.000	0.000	0.000	0.000
82	A	93	ARG	1	0.790	0.902	10.987	-0.680	-0.680	0.000	0.000	0.000	0.000
83	A	94	GLN	0	0.031	0.015	12.017	-0.201	-0.201	0.000	0.000	0.000	0.000
84	A	95	ARG	1	0.790	0.826	5.879	-2.190	-2.190	0.000	0.000	0.000	0.000
85	A	96	LEU	0	-0.022	-0.014	9.495	-0.508	-0.508	0.000	0.000	0.000	0.000
86	A	97	ILE	0	-0.004	0.005	11.162	-0.137	-0.137	0.000	0.000	0.000	0.000
87	A	98	GLU	-1	-0.895	-0.950	9.733	-0.383	-0.383	0.000	0.000	0.000	0.000
88	A	99	HIS	1	0.809	0.895	7.991	1.470	1.470	0.000	0.000	0.000	0.000
89	A	100	LYS	1	0.919	0.967	11.263	0.530	0.530	0.000	0.000	0.000	0.000
90	A	101	ILE	0	-0.011	0.003	9.586	-0.091	-0.091	0.000	0.000	0.000	0.000
91	A	102	GLU	-1	-0.807	-0.896	13.571	-0.443	-0.443	0.000	0.000	0.000	0.000
92	A	103	ALA	0	0.018	0.024	15.594	-0.046	-0.046	0.000	0.000	0.000	0.000
93	A	104	GLY	0	-0.021	-0.029	16.543	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	105	ALA	0	-0.016	0.005	16.903	-0.028	-0.028	0.000	0.000	0.000	0.000
95	A	106	GLU	-1	-0.827	-0.905	16.024	-0.760	-0.760	0.000	0.000	0.000	0.000
96	A	107	LEU	0	-0.008	-0.006	18.898	0.033	0.033	0.000	0.000	0.000	0.000
97	A	108	ILE	0	-0.029	-0.005	16.237	-0.029	-0.029	0.000	0.000	0.000	0.000
98	A	109	ILE	0	-0.022	-0.017	20.723	0.045	0.045	0.000	0.000	0.000	0.000
99	A	110	SER	0	-0.024	-0.033	24.370	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	111	GLY	0	0.078	0.017	26.601	0.026	0.026	0.000	0.000	0.000	0.000
101	A	112	THR	0	-0.049	-0.049	29.456	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	113	ALA	0	-0.002	0.014	28.327	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	114	GLY	0	0.046	0.031	26.632	-0.022	-0.022	0.000	0.000	0.000	0.000
104	A	115	GLY	0	0.043	0.023	23.010	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	116	LYS	1	0.798	0.875	20.804	0.177	0.177	0.000	0.000	0.000	0.000
106	A	117	THR	0	-0.012	-0.012	18.361	-0.047	-0.047	0.000	0.000	0.000	0.000
107	A	118	VAL	0	0.024	0.022	17.144	-0.048	-0.048	0.000	0.000	0.000	0.000
108	A	119	LEU	0	0.000	-0.001	16.431	-0.130	-0.130	0.000	0.000	0.000	0.000
109	A	120	THR	0	-0.033	-0.023	13.967	-0.130	-0.130	0.000	0.000	0.000	0.000
110	A	121	ASN	0	0.001	0.004	12.603	-0.052	-0.052	0.000	0.000	0.000	0.000
111	A	122	HIS	0	0.040	0.025	11.556	-0.279	-0.279	0.000	0.000	0.000	0.000
112	A	123	TYR	0	-0.012	-0.026	11.153	-0.326	-0.326	0.000	0.000	0.000	0.000
113	A	124	ALA	0	0.042	0.029	8.599	-0.437	-0.437	0.000	0.000	0.000	0.000
114	A	125	ALA	0	0.040	0.013	6.911	-0.957	-0.957	0.000	0.000	0.000	0.000
115	A	126	GLN	0	-0.022	-0.007	6.568	-1.144	-1.144	0.000	0.000	0.000	0.000
116	A	127	MET	0	-0.036	-0.010	6.533	-0.240	-0.240	0.000	0.000	0.000	0.000
117	A	128	CYS	0	0.020	0.015	2.809	-0.106	-0.126	3.110	-0.846	-2.244	0.003
118	A	129	ALA	0	-0.013	-0.004	1.948	-15.038	-16.457	6.787	-2.612	-2.756	-0.038
119	A	130	LYS	1	0.873	0.946	4.678	3.490	3.611	-0.001	-0.004	-0.115	0.000
120	A	131	GLY	0	0.020	0.013	2.888	1.931	2.354	0.138	-0.251	-0.311	0.001
121	A	132	LEU	0	-0.042	-0.011	3.573	2.653	3.471	0.081	-0.271	-0.629	0.000
122	A	133	LYS	1	0.890	0.946	1.787	-48.949	-52.676	17.045	-6.836	-6.483	0.013
123	A	134	VAL	0	-0.033	-0.009	3.410	-0.114	0.135	0.000	-0.063	-0.186	0.000
124	A	135	ALA	0	0.018	0.008	5.506	1.761	1.761	0.000	0.000	0.000	0.000
125	A	136	VAL	0	-0.020	-0.019	8.755	-0.591	-0.591	0.000	0.000	0.000	0.000
126	A	137	VAL	0	0.015	0.018	11.911	0.217	0.217	0.000	0.000	0.000	0.000
127	A	138	SER	0	-0.006	-0.013	15.572	-0.169	-0.169	0.000	0.000	0.000	0.000
128	A	139	MET	0	-0.051	-0.025	18.155	0.046	0.046	0.000	0.000	0.000	0.000
129	A	140	ALA	0	-0.011	0.010	21.691	-0.045	-0.045	0.000	0.000	0.000	0.000
130	A	141	GLU	-1	-0.764	-0.826	23.072	-0.158	-0.158	0.000	0.000	0.000	0.000
131	A	142	ALA	0	0.031	0.012	25.168	0.027	0.027	0.000	0.000	0.000	0.000
132	A	143	GLU	-1	-0.886	-0.941	23.777	-0.171	-0.171	0.000	0.000	0.000	0.000
133	A	144	ARG	1	0.807	0.903	20.332	0.149	0.149	0.000	0.000	0.000	0.000
134	A	145	PRO	0	0.023	0.025	21.441	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	146	LEU	0	-0.019	-0.002	19.917	0.007	0.007	0.000	0.000	0.000	0.000
136	A	147	TYR	0	0.065	0.017	23.901	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	148	GLY	0	0.025	0.013	23.946	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	149	SER	0	0.006	-0.014	24.885	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	150	VAL	0	0.031	-0.008	25.398	0.018	0.018	0.000	0.000	0.000	0.000
140	A	151	LEU	0	0.004	0.005	25.383	0.019	0.019	0.000	0.000	0.000	0.000
141	A	152	HIS	0	0.041	0.029	23.038	0.015	0.015	0.000	0.000	0.000	0.000
142	A	153	VAL	0	0.003	0.008	20.708	0.043	0.043	0.000	0.000	0.000	0.000
143	A	154	PHE	0	0.028	-0.002	20.488	0.033	0.033	0.000	0.000	0.000	0.000
144	A	155	ALA	0	0.005	0.017	21.456	0.044	0.044	0.000	0.000	0.000	0.000
145	A	156	ALA	0	-0.001	-0.005	17.130	0.085	0.085	0.000	0.000	0.000	0.000
146	A	157	LEU	0	-0.040	-0.020	16.537	0.090	0.090	0.000	0.000	0.000	0.000
147	A	158	HIS	0	0.043	0.028	17.075	0.030	0.030	0.000	0.000	0.000	0.000
148	A	159	LEU	0	-0.006	-0.002	16.150	0.085	0.085	0.000	0.000	0.000	0.000
149	A	160	ALA	0	-0.011	0.007	12.692	0.228	0.228	0.000	0.000	0.000	0.000
150	A	161	ALA	0	0.006	0.008	13.393	0.124	0.124	0.000	0.000	0.000	0.000
151	A	162	VAL	0	-0.007	0.017	15.581	0.043	0.043	0.000	0.000	0.000	0.000
152	A	163	SER	0	-0.009	-0.020	11.688	0.147	0.147	0.000	0.000	0.000	0.000
153	A	164	ASP	-1	-0.798	-0.868	8.336	3.024	3.024	0.000	0.000	0.000	0.000
154	A	165	VAL	0	-0.021	-0.011	7.789	1.059	1.059	0.000	0.000	0.000	0.000
155	A	166	ASP	-1	-0.759	-0.836	6.210	-0.173	-0.173	0.000	0.000	0.000	0.000
156	A	167	VAL	0	-0.014	-0.018	7.726	-0.268	-0.268	0.000	0.000	0.000	0.000
157	A	168	LEU	0	0.017	0.020	8.678	0.205	0.205	0.000	0.000	0.000	0.000
158	A	169	TYR	0	0.017	0.002	8.868	-0.294	-0.294	0.000	0.000	0.000	0.000
159	A	170	VAL	0	0.010	-0.008	13.199	0.151	0.151	0.000	0.000	0.000	0.000
160	A	171	ASP	-1	-0.747	-0.827	16.792	-0.351	-0.351	0.000	0.000	0.000	0.000
161	A	172	SER	0	-0.030	-0.035	18.586	0.033	0.033	0.000	0.000	0.000	0.000
162	A	173	LEU	0	0.003	-0.005	21.457	0.042	0.042	0.000	0.000	0.000	0.000
163	A	174	ARG	1	0.780	0.867	23.908	0.081	0.081	0.000	0.000	0.000	0.000
164	A	175	SER	0	0.021	-0.007	26.617	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	176	VAL	0	0.026	0.022	25.335	0.005	0.005	0.000	0.000	0.000	0.000
166	A	177	TYR	0	-0.056	-0.035	28.104	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	178	ASN	0	0.010	0.006	29.950	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	179	GLU	-1	-0.876	-0.931	29.805	0.088	0.088	0.000	0.000	0.000	0.000
169	A	180	LEU	0	-0.050	-0.028	29.379	0.004	0.004	0.000	0.000	0.000	0.000
170	A	181	GLY	0	0.033	0.013	33.383	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	182	GLY	0	-0.004	-0.018	33.670	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	183	ASN	0	0.008	-0.020	33.409	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	184	LEU	0	-0.018	0.008	36.666	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	185	LYS	1	0.844	0.903	36.523	0.101	0.101	0.000	0.000	0.000	0.000
175	A	186	LYS	1	0.904	0.942	41.019	0.035	0.035	0.000	0.000	0.000	0.000
176	A	187	GLY	0	0.061	0.045	41.818	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	188	GLY	0	0.015	-0.002	40.539	0.004	0.004	0.000	0.000	0.000	0.000
178	A	189	VAL	0	0.014	0.019	36.167	0.004	0.004	0.000	0.000	0.000	0.000
179	A	190	SER	0	0.025	0.011	35.241	0.004	0.004	0.000	0.000	0.000	0.000
180	A	191	ARG	1	0.902	0.935	33.430	0.020	0.020	0.000	0.000	0.000	0.000
181	A	192	GLN	0	0.002	0.002	34.134	0.012	0.012	0.000	0.000	0.000	0.000
182	A	193	VAL	0	0.022	0.017	29.635	0.006	0.006	0.000	0.000	0.000	0.000
183	A	194	ASP	-1	-0.807	-0.892	29.626	-0.069	-0.069	0.000	0.000	0.000	0.000
184	A	195	GLY	0	-0.008	0.003	30.201	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	196	MET	0	0.009	0.013	26.309	0.013	0.013	0.000	0.000	0.000	0.000
186	A	197	LEU	0	-0.012	-0.021	25.230	0.004	0.004	0.000	0.000	0.000	0.000
187	A	198	THR	0	-0.006	-0.010	25.071	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	199	ALA	0	0.004	0.008	26.002	0.003	0.003	0.000	0.000	0.000	0.000
189	A	200	LEU	0	-0.004	-0.007	21.710	0.022	0.022	0.000	0.000	0.000	0.000
190	A	201	ASP	-1	-0.734	-0.849	21.217	-0.123	-0.123	0.000	0.000	0.000	0.000
191	A	202	GLN	0	-0.016	-0.017	21.753	0.011	0.011	0.000	0.000	0.000	0.000
192	A	203	TYR	0	0.001	-0.008	18.494	0.030	0.030	0.000	0.000	0.000	0.000
193	A	204	ALA	0	-0.004	-0.001	17.375	0.042	0.042	0.000	0.000	0.000	0.000
194	A	205	ARG	1	0.855	0.917	17.884	0.154	0.154	0.000	0.000	0.000	0.000
195	A	206	ALA	0	-0.018	0.002	20.141	0.020	0.020	0.000	0.000	0.000	0.000
196	A	207	VAL	0	-0.009	-0.002	15.956	0.049	0.049	0.000	0.000	0.000	0.000
197	A	208	ASN	0	-0.047	-0.027	16.520	0.019	0.019	0.000	0.000	0.000	0.000
198	A	209	MET	0	-0.004	0.005	11.951	0.091	0.091	0.000	0.000	0.000	0.000
199	A	210	ARG	1	0.806	0.908	11.684	0.523	0.523	0.000	0.000	0.000	0.000
200	A	211	VAL	0	-0.018	-0.018	12.602	0.042	0.042	0.000	0.000	0.000	0.000
201	A	212	VAL	0	-0.014	-0.002	13.171	-0.032	-0.032	0.000	0.000	0.000	0.000
202	A	213	PHE	0	0.074	0.020	15.517	0.035	0.035	0.000	0.000	0.000	0.000
203	A	214	THR	0	-0.018	-0.035	17.935	-0.051	-0.051	0.000	0.000	0.000	0.000
204	A	215	LEU	0	0.014	0.006	20.485	0.053	0.053	0.000	0.000	0.000	0.000
205	A	216	ASN	0	0.022	-0.011	24.238	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	217	PRO	0	-0.017	0.016	27.009	0.019	0.019	0.000	0.000	0.000	0.000
207	A	218	SER	0	0.037	-0.009	29.985	0.002	0.002	0.000	0.000	0.000	0.000
208	A	219	ASP	-1	-0.873	-0.910	31.462	-0.069	-0.069	0.000	0.000	0.000	0.000
209	A	220	ASP	-1	-0.788	-0.867	34.118	-0.085	-0.085	0.000	0.000	0.000	0.000
210	A	221	GLU	-1	-0.862	-0.917	35.906	-0.084	-0.084	0.000	0.000	0.000	0.000
211	A	222	ASN	0	-0.100	-0.069	37.878	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	223	VAL	0	0.064	0.055	31.936	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	224	ASP	-1	-0.735	-0.848	32.844	-0.207	-0.207	0.000	0.000	0.000	0.000
214	A	225	ALA	0	-0.089	-0.043	34.111	-0.008	-0.008	0.000	0.000	0.000	0.000
215	A	226	ALA	0	0.007	0.011	33.257	0.000	0.000	0.000	0.000	0.000	0.000
216	A	227	VAL	0	0.037	0.023	28.724	0.000	0.000	0.000	0.000	0.000	0.000
217	A	228	ARG	1	0.903	0.939	30.321	0.160	0.160	0.000	0.000	0.000	0.000
218	A	229	SER	0	-0.069	-0.032	32.567	0.003	0.003	0.000	0.000	0.000	0.000
219	A	230	VAL	0	0.037	0.005	27.678	0.004	0.004	0.000	0.000	0.000	0.000
220	A	231	PHE	0	-0.002	0.003	26.069	0.002	0.002	0.000	0.000	0.000	0.000
221	A	232	LYS	1	0.966	0.994	28.769	0.121	0.121	0.000	0.000	0.000	0.000
222	A	233	THR	0	-0.003	-0.001	29.262	0.000	0.000	0.000	0.000	0.000	0.000
223	A	234	ALA	0	-0.002	-0.005	25.106	0.003	0.003	0.000	0.000	0.000	0.000
224	A	235	SER	0	-0.049	-0.030	26.027	-0.018	-0.018	0.000	0.000	0.000	0.000
225	A	236	ALA	0	0.004	0.013	27.750	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	237	SER	0	-0.009	-0.010	26.971	0.004	0.004	0.000	0.000	0.000	0.000
227	A	238	MET	0	-0.067	-0.029	22.062	0.007	0.007	0.000	0.000	0.000	0.000
228	A	239	HIS	0	-0.042	-0.003	18.737	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	240	THR	0	-0.005	-0.018	19.345	-0.031	-0.031	0.000	0.000	0.000	0.000
230	A	241	ALA	0	0.005	0.010	21.512	0.020	0.020	0.000	0.000	0.000	0.000
231	A	242	ARG	1	0.877	0.922	17.434	0.722	0.722	0.000	0.000	0.000	0.000
232	A	243	ARG	1	0.886	0.944	22.718	0.285	0.285	0.000	0.000	0.000	0.000
233	A	244	ILE	0	-0.013	-0.006	21.930	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	245	LYS	1	0.742	0.862	25.677	0.386	0.386	0.000	0.000	0.000	0.000
235	A	246	SER	0	0.033	-0.023	27.803	0.034	0.034	0.000	0.000	0.000	0.000
236	A	247	PHE	0	-0.017	-0.009	21.954	-0.044	-0.044	0.000	0.000	0.000	0.000
237	A	248	ALA	0	0.020	0.021	25.985	0.038	0.038	0.000	0.000	0.000	0.000
238	A	249	VAL	0	0.013	-0.006	23.938	-0.049	-0.049	0.000	0.000	0.000	0.000
239	A	250	ASN	0	-0.020	-0.007	25.430	0.061	0.061	0.000	0.000	0.000	0.000
240	A	251	GLY	0	0.036	0.022	25.531	-0.036	-0.036	0.000	0.000	0.000	0.000
241	A	252	THR	0	-0.004	-0.004	20.653	0.037	0.037	0.000	0.000	0.000	0.000
242	A	253	ALA	0	0.016	0.029	20.680	-0.077	-0.077	0.000	0.000	0.000	0.000
243	A	254	PHE	0	-0.015	-0.014	17.047	0.101	0.101	0.000	0.000	0.000	0.000
244	A	255	THR	0	-0.024	-0.028	21.939	-0.064	-0.064	0.000	0.000	0.000	0.000
245	A	256	ALA	0	0.034	0.014	22.258	0.048	0.048	0.000	0.000	0.000	0.000
246	A	257	GLU	-1	-0.837	-0.867	24.000	-0.392	-0.392	0.000	0.000	0.000	0.000
247	A	258	THR	0	-0.032	-0.026	22.241	0.006	0.006	0.000	0.000	0.000	0.000
248	A	259	GLU	-1	-0.820	-0.887	25.340	-0.272	-0.272	0.000	0.000	0.000	0.000
249	A	260	ILE	0	-0.046	-0.029	20.367	-0.012	-0.012	0.000	0.000	0.000	0.000
250	A	261	HIS	0	0.002	-0.007	24.668	0.022	0.022	0.000	0.000	0.000	0.000
251	A	262	LEU	0	0.017	0.004	21.366	-0.033	-0.033	0.000	0.000	0.000	0.000
252	A	263	ARG	1	0.849	0.914	24.195	0.178	0.178	0.000	0.000	0.000	0.000
253	A	264	ALA	0	-0.062	-0.027	23.950	0.023	0.023	0.000	0.000	0.000	0.000
254	A	265	ASP	-1	-0.777	-0.860	26.022	-0.306	-0.306	0.000	0.000	0.000	0.000
255	A	266	ARG	1	0.886	0.945	28.247	0.243	0.243	0.000	0.000	0.000	0.000
256	A	267	SER	0	-0.111	-0.074	27.279	0.003	0.003	0.000	0.000	0.000	0.000
257	A	268	ASN	0	-0.014	-0.011	28.178	0.000	0.000	0.000	0.000	0.000	0.000
258	A	269	SER	0	-0.013	-0.005	26.279	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	270	ALA	0	0.021	0.013	27.163	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	271	ASN	0	-0.026	-0.020	20.947	-0.050	-0.050	0.000	0.000	0.000	0.000
261	A	272	ARG	1	0.967	0.977	23.454	0.621	0.621	0.000	0.000	0.000	0.000
262	A	273	VAL	0	-0.035	-0.006	17.689	-0.045	-0.045	0.000	0.000	0.000	0.000
263	A	274	SER	0	0.021	-0.001	19.348	0.093	0.093	0.000	0.000	0.000	0.000
264	A	275	GLY	0	-0.007	0.008	16.993	-0.110	-0.110	0.000	0.000	0.000	0.000
265	A	276	ASP	-1	-0.821	-0.906	16.437	-0.857	-0.857	0.000	0.000	0.000	0.000
266	A	277	LEU	0	-0.043	-0.032	16.653	-0.083	-0.083	0.000	0.000	0.000	0.000
267	A	278	VAL	0	-0.031	-0.004	11.620	0.019	0.019	0.000	0.000	0.000	0.000
268	A	279	SER	0	0.031	0.026	14.346	0.110	0.110	0.000	0.000	0.000	0.000
269	A	280	ARG	1	0.796	0.872	13.220	0.218	0.218	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:12:ASN)