FMO DATABASE

FMODB ID: K9LN3

Calculation Name: 3QIT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QIT

Chain ID: A

ChEMBL ID:

UniProt ID: D0E8E2

Base Structure: X-ray

Registration Date: 2023-09-19

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	284
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3945060.255509
FMO2-HF: Nuclear repulsion	3835400.701589
FMO2-HF: Total energy	-109659.55392
FMO2-MP2: Total energy	-109978.380205

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:-1:ASN)

Summations of interaction energy for fragment #1(A:-1: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.
-3.833	-1.36	0.707	-1.066	-2.112	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.030

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	1	MET	0	-0.028	0.010	3.821	-3.841	-2.493	-0.011	-0.681	-0.655	0.002
4	A	2	GLU	-1	-0.807	-0.868	6.036	0.041	0.041	0.000	0.000	0.000	0.000
5	A	3	GLU	-1	-0.794	-0.911	8.225	0.624	0.624	0.000	0.000	0.000	0.000
6	A	4	LYS	1	0.845	0.926	10.581	0.162	0.162	0.000	0.000	0.000	0.000
7	A	5	PHE	0	-0.015	-0.007	14.761	-0.014	-0.014	0.000	0.000	0.000	0.000
8	A	6	LEU	0	-0.016	0.005	18.419	-0.017	-0.017	0.000	0.000	0.000	0.000
9	A	7	GLU	-1	-0.877	-0.942	20.613	0.050	0.050	0.000	0.000	0.000	0.000
10	A	8	PHE	0	-0.013	-0.019	24.376	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	9	GLY	0	0.032	0.024	26.589	0.009	0.009	0.000	0.000	0.000	0.000
12	A	10	GLY	0	-0.017	-0.004	29.626	0.004	0.004	0.000	0.000	0.000	0.000
13	A	11	ASN	0	-0.071	-0.031	26.921	0.027	0.027	0.000	0.000	0.000	0.000
14	A	12	GLN	0	0.037	0.000	22.291	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	13	ILE	0	-0.018	-0.003	19.307	0.013	0.013	0.000	0.000	0.000	0.000
16	A	14	CYS	0	-0.011	0.007	15.521	0.027	0.027	0.000	0.000	0.000	0.000
17	A	15	LEU	0	-0.030	-0.014	14.553	-0.042	-0.042	0.000	0.000	0.000	0.000
18	A	16	CYS	0	0.003	0.010	11.328	0.115	0.115	0.000	0.000	0.000	0.000
19	A	17	SER	0	0.020	0.004	8.444	-0.047	-0.047	0.000	0.000	0.000	0.000
20	A	18	TRP	0	0.017	0.014	4.551	-0.115	0.019	-0.001	-0.036	-0.097	0.000
21	A	19	GLY	0	0.083	0.037	3.914	0.302	0.424	-0.001	-0.014	-0.107	0.000
22	A	20	SER	0	0.003	0.009	5.281	0.194	0.231	-0.001	0.000	-0.035	0.000
23	A	21	PRO	0	-0.026	-0.011	7.299	0.133	0.133	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.876	-0.948	10.172	-1.030	-1.030	0.000	0.000	0.000	0.000
25	A	23	HIS	0	-0.050	-0.008	9.025	-0.107	-0.107	0.000	0.000	0.000	0.000
26	A	24	PRO	0	-0.009	-0.010	12.260	0.104	0.104	0.000	0.000	0.000	0.000
27	A	25	VAL	0	0.030	0.011	13.262	-0.131	-0.131	0.000	0.000	0.000	0.000
28	A	26	VAL	0	-0.021	-0.003	12.894	0.071	0.071	0.000	0.000	0.000	0.000
29	A	27	LEU	0	-0.008	-0.003	13.723	-0.023	-0.023	0.000	0.000	0.000	0.000
30	A	28	CYS	0	-0.020	-0.010	14.156	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	29	ILE	0	0.007	-0.008	16.573	0.057	0.057	0.000	0.000	0.000	0.000
32	A	30	HIS	0	0.004	0.019	18.194	0.002	0.002	0.000	0.000	0.000	0.000
33	A	31	GLY	0	0.111	0.041	19.945	-0.010	-0.010	0.000	0.000	0.000	0.000
34	A	32	ILE	0	-0.027	-0.029	23.039	0.024	0.024	0.000	0.000	0.000	0.000
35	A	33	LEU	0	-0.023	-0.020	24.376	0.001	0.001	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.874	-0.898	19.191	0.121	0.121	0.000	0.000	0.000	0.000
37	A	35	GLN	0	0.009	-0.012	16.121	0.053	0.053	0.000	0.000	0.000	0.000
38	A	36	GLY	0	0.047	0.012	15.094	-0.029	-0.029	0.000	0.000	0.000	0.000
39	A	37	LEU	0	0.015	-0.008	10.076	-0.114	-0.114	0.000	0.000	0.000	0.000
40	A	38	ALA	0	-0.010	-0.006	12.014	0.066	0.066	0.000	0.000	0.000	0.000
41	A	39	TRP	0	0.013	-0.006	12.811	-0.072	-0.072	0.000	0.000	0.000	0.000
42	A	40	GLN	0	-0.020	0.002	6.877	0.216	0.216	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.878	-0.954	7.838	0.173	0.173	0.000	0.000	0.000	0.000
44	A	42	VAL	0	-0.046	-0.016	9.425	-0.269	-0.269	0.000	0.000	0.000	0.000
45	A	43	ALA	0	0.011	-0.007	8.262	-0.266	-0.266	0.000	0.000	0.000	0.000
46	A	44	LEU	0	-0.003	0.010	2.486	-1.694	-0.862	0.721	-0.335	-1.218	0.003
47	A	45	PRO	0	-0.012	-0.009	5.646	-1.087	-1.087	0.000	0.000	0.000	0.000
48	A	46	LEU	0	0.000	0.001	7.857	0.026	0.026	0.000	0.000	0.000	0.000
49	A	47	ALA	0	0.002	-0.003	4.854	0.023	0.023	0.000	0.000	0.000	0.000
50	A	48	ALA	0	-0.072	-0.032	5.039	-0.220	-0.220	0.000	0.000	0.000	0.000
51	A	49	GLN	0	-0.075	-0.036	6.426	0.635	0.635	0.000	0.000	0.000	0.000
52	A	50	GLY	0	0.002	0.019	8.855	0.358	0.358	0.000	0.000	0.000	0.000
53	A	51	TYR	0	-0.003	-0.003	9.437	0.404	0.404	0.000	0.000	0.000	0.000
54	A	52	ARG	1	0.760	0.855	6.892	0.657	0.657	0.000	0.000	0.000	0.000
55	A	53	VAL	0	0.002	0.001	8.735	0.280	0.280	0.000	0.000	0.000	0.000
56	A	54	VAL	0	0.001	-0.013	9.980	0.024	0.024	0.000	0.000	0.000	0.000
57	A	55	ALA	0	0.000	-0.003	12.629	0.017	0.017	0.000	0.000	0.000	0.000
58	A	56	PRO	0	-0.004	0.004	14.569	0.084	0.084	0.000	0.000	0.000	0.000
59	A	57	ASP	-1	-0.716	-0.826	17.289	0.302	0.302	0.000	0.000	0.000	0.000
60	A	58	LEU	0	0.010	0.004	19.290	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	59	PHE	0	0.060	0.005	22.837	0.029	0.029	0.000	0.000	0.000	0.000
62	A	60	GLY	0	-0.005	0.005	25.383	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	61	HIS	0	-0.052	-0.023	22.020	0.004	0.004	0.000	0.000	0.000	0.000
64	A	62	GLY	0	0.014	0.004	19.301	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	63	ARG	1	0.858	0.912	15.382	-0.599	-0.599	0.000	0.000	0.000	0.000
66	A	64	SER	0	-0.024	-0.016	20.228	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	65	SER	0	0.011	0.014	22.072	0.013	0.013	0.000	0.000	0.000	0.000
68	A	66	HIS	0	-0.035	-0.026	25.640	-0.027	-0.027	0.000	0.000	0.000	0.000
69	A	67	LEU	0	-0.030	-0.019	28.535	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	68	GLU	-1	-0.907	-0.951	31.267	0.110	0.110	0.000	0.000	0.000	0.000
71	A	69	MET	0	-0.028	0.005	34.330	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	70	VAL	0	0.085	0.038	35.485	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	71	THR	0	0.013	-0.006	35.849	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	72	SER	0	-0.037	-0.015	33.401	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	73	TYR	0	-0.061	-0.042	28.777	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	74	SER	0	0.024	0.006	32.086	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	75	SER	0	0.034	-0.024	30.778	0.001	0.001	0.000	0.000	0.000	0.000
78	A	76	LEU	0	-0.001	0.006	30.705	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	77	THR	0	-0.006	-0.024	29.411	-0.011	-0.011	0.000	0.000	0.000	0.000
80	A	78	PHE	0	0.027	0.006	26.639	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	79	LEU	0	-0.024	-0.004	26.332	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	80	ALA	0	0.017	0.007	27.446	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	81	GLN	0	0.006	0.014	22.401	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	82	ILE	0	0.002	-0.008	22.115	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	83	ASP	-1	-0.809	-0.867	23.050	-0.153	-0.153	0.000	0.000	0.000	0.000
86	A	84	ARG	1	0.822	0.894	22.732	0.059	0.059	0.000	0.000	0.000	0.000
87	A	85	VAL	0	0.017	-0.002	18.193	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	86	ILE	0	-0.026	-0.024	19.933	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	87	GLN	0	-0.080	-0.033	21.620	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	88	GLU	-1	-0.820	-0.881	18.809	-0.085	-0.085	0.000	0.000	0.000	0.000
91	A	89	LEU	0	-0.077	-0.022	15.342	-0.036	-0.036	0.000	0.000	0.000	0.000
92	A	90	PRO	0	0.028	0.006	16.195	0.027	0.027	0.000	0.000	0.000	0.000
93	A	91	ASP	-1	-0.890	-0.933	19.302	-0.243	-0.243	0.000	0.000	0.000	0.000
94	A	92	GLN	0	-0.082	-0.057	19.914	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	93	PRO	0	-0.004	0.004	21.258	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	94	LEU	0	0.004	0.016	18.168	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	95	LEU	0	0.003	0.014	16.176	0.052	0.052	0.000	0.000	0.000	0.000
98	A	96	LEU	0	0.003	0.012	17.967	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	97	VAL	0	0.029	0.006	16.757	0.015	0.015	0.000	0.000	0.000	0.000
100	A	98	GLY	0	0.018	0.017	19.367	0.022	0.022	0.000	0.000	0.000	0.000
101	A	99	HIS	0	0.015	-0.008	20.180	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	100	SER	0	0.009	0.005	22.169	0.031	0.031	0.000	0.000	0.000	0.000
103	A	101	MET	0	-0.048	-0.018	25.643	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	102	GLY	0	0.067	0.027	22.925	-0.003	-0.003	0.000	0.000	0.000	0.000
105	A	103	ALA	0	-0.028	-0.004	23.940	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	104	MET	0	-0.010	0.014	25.286	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	105	LEU	0	-0.009	-0.003	25.337	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	106	ALA	0	0.050	0.022	23.337	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	107	THR	0	-0.046	-0.036	25.263	-0.008	-0.008	0.000	0.000	0.000	0.000
110	A	108	ALA	0	0.038	0.005	28.583	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	109	ILE	0	-0.010	0.003	24.651	0.001	0.001	0.000	0.000	0.000	0.000
112	A	110	ALA	0	0.022	0.005	26.456	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	111	SER	0	-0.079	-0.042	27.978	0.003	0.003	0.000	0.000	0.000	0.000
114	A	112	VAL	0	-0.029	-0.013	30.756	0.006	0.006	0.000	0.000	0.000	0.000
115	A	113	ARG	1	0.750	0.837	27.329	0.134	0.134	0.000	0.000	0.000	0.000
116	A	114	PRO	0	0.084	0.048	27.731	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	115	LYS	1	0.939	0.958	28.277	0.156	0.156	0.000	0.000	0.000	0.000
118	A	116	LYS	1	0.921	0.965	24.134	0.213	0.213	0.000	0.000	0.000	0.000
119	A	117	ILE	0	-0.036	-0.002	22.972	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	118	LYS	1	0.884	0.940	20.178	0.534	0.534	0.000	0.000	0.000	0.000
121	A	119	GLU	-1	-0.804	-0.917	21.936	-0.357	-0.357	0.000	0.000	0.000	0.000
122	A	120	LEU	0	-0.023	0.001	22.169	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	121	ILE	0	0.005	0.000	19.489	0.009	0.009	0.000	0.000	0.000	0.000
124	A	122	LEU	0	-0.030	-0.018	22.194	0.013	0.013	0.000	0.000	0.000	0.000
125	A	123	VAL	0	0.021	0.009	19.764	0.005	0.005	0.000	0.000	0.000	0.000
126	A	124	GLU	-1	-0.732	-0.839	23.203	-0.077	-0.077	0.000	0.000	0.000	0.000
127	A	125	LEU	0	0.016	0.014	25.937	0.017	0.017	0.000	0.000	0.000	0.000
128	A	126	PRO	0	0.024	0.033	28.422	0.006	0.006	0.000	0.000	0.000	0.000
129	A	127	LEU	0	0.010	0.018	31.221	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	128	PRO	0	-0.014	0.003	34.882	0.009	0.009	0.000	0.000	0.000	0.000
131	A	129	ALA	0	0.002	-0.008	36.729	0.000	0.000	0.000	0.000	0.000	0.000
132	A	130	GLU	-1	-0.921	-0.964	39.436	-0.040	-0.040	0.000	0.000	0.000	0.000
133	A	131	GLU	-1	-0.807	-0.922	42.788	-0.019	-0.019	0.000	0.000	0.000	0.000
134	A	132	SER	0	0.022	0.013	44.077	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	133	LYS	1	0.812	0.939	43.307	0.014	0.014	0.000	0.000	0.000	0.000
136	A	134	LYS	1	0.846	0.913	45.630	0.020	0.020	0.000	0.000	0.000	0.000
137	A	135	GLU	-1	-0.818	-0.879	47.954	0.011	0.011	0.000	0.000	0.000	0.000
138	A	136	SER	0	0.026	0.001	49.407	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	137	ALA	0	0.070	0.009	48.523	0.002	0.002	0.000	0.000	0.000	0.000
140	A	138	VAL	0	0.023	0.023	48.914	0.002	0.002	0.000	0.000	0.000	0.000
141	A	139	ASN	0	0.031	0.017	50.271	0.003	0.003	0.000	0.000	0.000	0.000
142	A	140	GLN	0	-0.035	-0.041	44.722	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	141	LEU	0	-0.017	-0.003	45.602	0.003	0.003	0.000	0.000	0.000	0.000
144	A	142	THR	0	-0.017	-0.011	46.842	0.003	0.003	0.000	0.000	0.000	0.000
145	A	143	THR	0	0.013	0.002	43.497	0.004	0.004	0.000	0.000	0.000	0.000
146	A	144	CYS	0	-0.062	-0.026	40.991	0.005	0.005	0.000	0.000	0.000	0.000
147	A	145	LEU	0	0.004	-0.008	42.698	0.005	0.005	0.000	0.000	0.000	0.000
148	A	146	ASP	-1	-0.864	-0.924	44.721	0.045	0.045	0.000	0.000	0.000	0.000
149	A	147	TYR	0	-0.069	-0.064	35.078	0.007	0.007	0.000	0.000	0.000	0.000
150	A	148	LEU	0	-0.038	-0.016	38.824	0.008	0.008	0.000	0.000	0.000	0.000
151	A	149	SER	0	-0.018	0.007	40.460	0.005	0.005	0.000	0.000	0.000	0.000
152	A	150	SER	0	-0.079	-0.037	39.972	0.006	0.006	0.000	0.000	0.000	0.000
153	A	151	THR	0	0.028	-0.003	38.560	0.001	0.001	0.000	0.000	0.000	0.000
154	A	152	PRO	0	-0.046	-0.006	35.035	0.007	0.007	0.000	0.000	0.000	0.000
155	A	153	GLN	0	0.027	-0.001	34.231	0.019	0.019	0.000	0.000	0.000	0.000
156	A	154	HIS	0	-0.062	-0.024	28.289	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	155	PRO	0	-0.008	0.001	30.593	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	156	ILE	0	-0.016	-0.004	30.671	0.015	0.015	0.000	0.000	0.000	0.000
159	A	157	PHE	0	-0.021	-0.014	26.173	-0.016	-0.016	0.000	0.000	0.000	0.000
160	A	158	PRO	0	0.029	0.003	29.245	0.008	0.008	0.000	0.000	0.000	0.000
161	A	159	ASP	-1	-0.802	-0.882	25.006	0.377	0.377	0.000	0.000	0.000	0.000
162	A	160	VAL	0	0.034	0.008	19.193	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	161	ALA	0	0.062	0.041	21.563	0.005	0.005	0.000	0.000	0.000	0.000
164	A	162	THR	0	-0.055	-0.042	22.579	-0.035	-0.035	0.000	0.000	0.000	0.000
165	A	163	ALA	0	-0.007	0.013	22.461	-0.029	-0.029	0.000	0.000	0.000	0.000
166	A	164	ALA	0	0.065	0.021	19.210	-0.022	-0.022	0.000	0.000	0.000	0.000
167	A	165	SER	0	-0.077	-0.047	20.824	-0.040	-0.040	0.000	0.000	0.000	0.000
168	A	166	ARG	1	0.904	0.945	23.601	-0.262	-0.262	0.000	0.000	0.000	0.000
169	A	167	LEU	0	0.011	0.014	18.793	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	168	ARG	1	0.857	0.904	19.577	-0.444	-0.444	0.000	0.000	0.000	0.000
171	A	169	GLN	0	-0.081	-0.033	22.143	-0.043	-0.043	0.000	0.000	0.000	0.000
172	A	170	ALA	0	-0.036	-0.002	24.033	-0.025	-0.025	0.000	0.000	0.000	0.000
173	A	171	ILE	0	-0.030	-0.025	19.581	-0.034	-0.034	0.000	0.000	0.000	0.000
174	A	172	PRO	0	0.006	-0.003	20.907	0.023	0.023	0.000	0.000	0.000	0.000
175	A	173	SER	0	-0.048	-0.046	18.602	0.027	0.027	0.000	0.000	0.000	0.000
176	A	174	LEU	0	-0.027	-0.001	15.748	0.012	0.012	0.000	0.000	0.000	0.000
177	A	175	SER	0	0.044	0.024	12.825	0.020	0.020	0.000	0.000	0.000	0.000
178	A	176	GLU	-1	-0.854	-0.936	16.056	0.611	0.611	0.000	0.000	0.000	0.000
179	A	177	GLU	-1	-0.840	-0.909	10.689	1.653	1.653	0.000	0.000	0.000	0.000
180	A	178	PHE	0	0.024	0.008	11.122	0.097	0.097	0.000	0.000	0.000	0.000
181	A	179	SER	0	-0.032	-0.012	13.094	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	180	TYR	0	0.068	0.015	15.300	-0.090	-0.090	0.000	0.000	0.000	0.000
183	A	181	ILE	0	-0.011	0.003	9.827	-0.044	-0.044	0.000	0.000	0.000	0.000
184	A	182	LEU	0	-0.036	-0.012	13.189	-0.049	-0.049	0.000	0.000	0.000	0.000
185	A	183	ALA	0	0.037	0.005	15.345	-0.052	-0.052	0.000	0.000	0.000	0.000
186	A	184	GLN	0	-0.016	-0.005	12.889	-0.137	-0.137	0.000	0.000	0.000	0.000
187	A	185	ARG	1	0.696	0.824	13.630	-0.578	-0.578	0.000	0.000	0.000	0.000
188	A	186	ILE	0	-0.040	-0.004	16.881	-0.069	-0.069	0.000	0.000	0.000	0.000
189	A	187	THR	0	-0.021	-0.025	20.285	-0.057	-0.057	0.000	0.000	0.000	0.000
190	A	188	GLN	0	0.029	0.027	22.090	0.009	0.009	0.000	0.000	0.000	0.000
191	A	189	PRO	0	0.042	0.021	24.778	-0.020	-0.020	0.000	0.000	0.000	0.000
192	A	190	ASN	0	-0.037	-0.039	27.406	-0.034	-0.034	0.000	0.000	0.000	0.000
193	A	191	GLN	0	-0.006	-0.017	30.908	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	192	GLY	0	0.006	0.008	32.835	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	193	GLY	0	0.041	0.040	29.698	0.005	0.005	0.000	0.000	0.000	0.000
196	A	194	VAL	0	-0.037	-0.017	24.508	0.015	0.015	0.000	0.000	0.000	0.000
197	A	195	ARG	1	0.866	0.949	26.807	-0.246	-0.246	0.000	0.000	0.000	0.000
198	A	196	TRP	0	0.031	-0.002	21.774	0.030	0.030	0.000	0.000	0.000	0.000
199	A	197	SER	0	-0.018	-0.014	22.205	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	198	TRP	0	0.063	0.049	23.086	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	199	ASP	-1	-0.755	-0.847	25.339	0.125	0.125	0.000	0.000	0.000	0.000
202	A	200	ALA	0	-0.007	-0.017	28.936	-0.012	-0.012	0.000	0.000	0.000	0.000
203	A	201	ILE	0	0.033	0.020	31.169	-0.010	-0.010	0.000	0.000	0.000	0.000
204	A	202	ILE	0	0.003	0.009	26.503	-0.015	-0.015	0.000	0.000	0.000	0.000
205	A	203	ARG	1	0.860	0.928	30.598	-0.134	-0.134	0.000	0.000	0.000	0.000
206	A	204	THR	0	-0.054	-0.014	31.508	-0.005	-0.005	0.000	0.000	0.000	0.000
207	A	205	ARG	1	0.999	0.981	30.081	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	206	SER	0	-0.047	-0.025	33.305	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	207	ILE	0	0.021	0.007	36.358	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	208	LEU	0	0.004	0.012	33.397	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	209	GLY	0	-0.004	0.013	36.344	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	210	LEU	0	0.006	-0.001	30.197	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	211	ASN	0	-0.021	-0.001	31.558	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	212	ASN	0	-0.034	-0.028	33.654	-0.014	-0.014	0.000	0.000	0.000	0.000
215	A	213	LEU	0	0.068	0.058	31.199	0.006	0.006	0.000	0.000	0.000	0.000
216	A	214	PRO	0	0.011	0.001	33.812	0.005	0.005	0.000	0.000	0.000	0.000
217	A	215	GLY	0	0.011	0.009	36.983	0.005	0.005	0.000	0.000	0.000	0.000
218	A	216	GLY	0	-0.020	-0.006	38.548	0.001	0.001	0.000	0.000	0.000	0.000
219	A	217	ARG	1	0.958	0.965	38.633	0.046	0.046	0.000	0.000	0.000	0.000
220	A	218	SER	0	0.014	0.008	39.604	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	219	GLN	0	0.074	0.042	36.662	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	220	TYR	0	0.010	-0.014	31.582	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	221	LEU	0	0.011	-0.008	36.033	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	222	GLU	-1	-0.902	-0.934	38.352	-0.089	-0.089	0.000	0.000	0.000	0.000
225	A	223	MET	0	-0.013	0.000	33.605	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	224	LEU	0	-0.003	0.013	32.260	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	225	LYS	1	0.870	0.918	34.456	0.086	0.086	0.000	0.000	0.000	0.000
228	A	226	SER	0	-0.109	-0.041	35.156	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	227	ILE	0	-0.028	-0.017	29.688	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	228	GLN	0	0.005	0.000	32.278	-0.008	-0.008	0.000	0.000	0.000	0.000
231	A	229	VAL	0	-0.026	0.008	26.861	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	230	PRO	0	0.027	0.022	26.478	0.013	0.013	0.000	0.000	0.000	0.000
233	A	231	THR	0	0.036	0.006	26.358	-0.012	-0.012	0.000	0.000	0.000	0.000
234	A	232	THR	0	-0.037	-0.013	24.226	0.007	0.007	0.000	0.000	0.000	0.000
235	A	233	LEU	0	-0.031	-0.014	25.537	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	234	VAL	0	0.002	-0.008	21.559	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	235	TYR	0	-0.021	-0.033	24.851	0.016	0.016	0.000	0.000	0.000	0.000
238	A	236	GLY	0	0.024	0.021	24.704	-0.021	-0.021	0.000	0.000	0.000	0.000
239	A	237	ASP	-1	-0.858	-0.942	25.465	-0.121	-0.121	0.000	0.000	0.000	0.000
240	A	238	SER	0	-0.045	-0.017	26.620	0.020	0.020	0.000	0.000	0.000	0.000
241	A	239	SER	0	-0.072	-0.074	26.847	0.027	0.027	0.000	0.000	0.000	0.000
242	A	240	LYS	1	0.878	0.932	28.549	0.048	0.048	0.000	0.000	0.000	0.000
243	A	241	LEU	0	-0.047	0.002	28.051	0.007	0.007	0.000	0.000	0.000	0.000
244	A	242	ASN	0	-0.064	-0.040	30.302	0.007	0.007	0.000	0.000	0.000	0.000
245	A	243	ARG	1	0.836	0.890	33.348	0.043	0.043	0.000	0.000	0.000	0.000
246	A	244	PRO	0	0.023	0.001	36.306	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	245	GLU	-1	-0.798	-0.911	37.711	-0.060	-0.060	0.000	0.000	0.000	0.000
248	A	246	ASP	-1	-0.763	-0.850	35.611	-0.059	-0.059	0.000	0.000	0.000	0.000
249	A	247	LEU	0	-0.008	-0.012	31.528	-0.009	-0.009	0.000	0.000	0.000	0.000
250	A	248	GLN	0	-0.038	-0.026	35.067	-0.013	-0.013	0.000	0.000	0.000	0.000
251	A	249	GLN	0	-0.002	0.005	38.276	0.001	0.001	0.000	0.000	0.000	0.000
252	A	250	GLN	0	0.053	0.040	31.549	-0.016	-0.016	0.000	0.000	0.000	0.000
253	A	251	LYS	1	0.915	0.971	35.113	0.114	0.114	0.000	0.000	0.000	0.000
254	A	252	MET	0	-0.025	-0.026	35.976	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	253	THR	0	-0.057	-0.023	36.943	0.007	0.007	0.000	0.000	0.000	0.000
256	A	254	MET	0	-0.031	-0.011	30.197	0.000	0.000	0.000	0.000	0.000	0.000
257	A	255	THR	0	-0.018	-0.005	34.553	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	256	GLN	0	0.003	0.001	34.267	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	257	ALA	0	-0.044	0.002	30.143	-0.015	-0.015	0.000	0.000	0.000	0.000
260	A	258	LYS	1	0.843	0.922	25.582	0.348	0.348	0.000	0.000	0.000	0.000
261	A	259	ARG	1	0.936	0.970	28.710	0.161	0.161	0.000	0.000	0.000	0.000
262	A	260	VAL	0	-0.001	-0.003	23.676	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	261	PHE	0	-0.019	-0.009	26.075	0.012	0.012	0.000	0.000	0.000	0.000
264	A	262	LEU	0	0.010	0.006	19.456	-0.020	-0.020	0.000	0.000	0.000	0.000
265	A	263	SER	0	-0.030	-0.010	22.350	0.031	0.031	0.000	0.000	0.000	0.000
266	A	264	GLY	0	0.046	0.013	21.626	-0.008	-0.008	0.000	0.000	0.000	0.000
267	A	265	GLY	0	-0.022	-0.001	23.197	0.000	0.000	0.000	0.000	0.000	0.000
268	A	266	HIS	0	-0.021	-0.044	24.045	-0.007	-0.007	0.000	0.000	0.000	0.000
269	A	267	ASN	0	0.035	0.022	20.329	-0.026	-0.026	0.000	0.000	0.000	0.000
270	A	268	LEU	0	0.052	0.027	19.490	0.004	0.004	0.000	0.000	0.000	0.000
271	A	269	HIS	0	-0.081	-0.051	15.538	-0.099	-0.099	0.000	0.000	0.000	0.000
272	A	270	ILE	0	-0.023	-0.010	14.441	0.003	0.003	0.000	0.000	0.000	0.000
273	A	271	ASP	-1	-0.832	-0.890	15.779	-0.052	-0.052	0.000	0.000	0.000	0.000
274	A	272	ALA	0	-0.011	-0.006	17.266	-0.018	-0.018	0.000	0.000	0.000	0.000
275	A	273	ALA	0	0.021	0.026	12.112	-0.071	-0.071	0.000	0.000	0.000	0.000
276	A	274	ALA	0	0.051	0.015	12.318	-0.108	-0.108	0.000	0.000	0.000	0.000
277	A	275	ALA	0	0.006	0.006	13.210	-0.070	-0.070	0.000	0.000	0.000	0.000
278	A	276	LEU	0	0.018	0.006	15.752	-0.008	-0.008	0.000	0.000	0.000	0.000
279	A	277	ALA	0	0.028	0.015	11.908	-0.012	-0.012	0.000	0.000	0.000	0.000
280	A	278	SER	0	-0.007	-0.018	13.882	-0.059	-0.059	0.000	0.000	0.000	0.000
281	A	279	LEU	0	-0.033	-0.004	15.999	0.024	0.024	0.000	0.000	0.000	0.000
282	A	280	ILE	0	-0.021	-0.025	15.401	0.032	0.032	0.000	0.000	0.000	0.000
283	A	281	LEU	0	-0.044	-0.011	12.188	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	282	THR	0	-0.123	-0.042	16.580	0.086	0.086	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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