FMO DATABASE

FMODB ID: 49V7N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3950946.246608
FMO2-HF: Nuclear repulsion	3841286.294581
FMO2-HF: Total energy	-109659.952027
FMO2-MP2: Total energy	-109978.683764

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.
-4.073	-1.538	0.544	-1.023	-2.053	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 : -0.026 / 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	-0.036	0.007	3.861	-4.116	-2.873	-0.007	-0.658	-0.577	0.002
4	A	2	GLU	-1	-0.800	-0.861	6.429	-0.021	-0.021	0.000	0.000	0.000	0.000
5	A	3	GLU	-1	-0.802	-0.899	8.237	0.645	0.645	0.000	0.000	0.000	0.000
6	A	4	LYS	1	0.842	0.909	10.599	0.155	0.155	0.000	0.000	0.000	0.000
7	A	5	PHE	0	-0.017	-0.011	14.944	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	6	LEU	0	0.009	0.021	18.570	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	7	GLU	-1	-0.798	-0.910	20.907	0.044	0.044	0.000	0.000	0.000	0.000
10	A	8	PHE	0	-0.044	-0.029	24.744	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	9	GLY	0	0.015	0.018	26.798	0.004	0.004	0.000	0.000	0.000	0.000
12	A	10	GLY	0	-0.031	-0.015	29.994	0.004	0.004	0.000	0.000	0.000	0.000
13	A	11	ASN	0	-0.059	-0.035	27.302	0.026	0.026	0.000	0.000	0.000	0.000
14	A	12	GLN	0	0.018	0.004	22.392	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	13	ILE	0	-0.014	0.001	19.496	0.012	0.012	0.000	0.000	0.000	0.000
16	A	14	CYS	0	-0.009	0.002	15.783	0.024	0.024	0.000	0.000	0.000	0.000
17	A	15	LEU	0	-0.038	-0.026	14.610	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	16	CYS	0	-0.001	0.010	11.493	0.084	0.084	0.000	0.000	0.000	0.000
19	A	17	SER	0	0.012	0.005	8.483	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	18	TRP	0	0.001	0.003	4.624	-0.071	0.058	-0.001	-0.032	-0.096	0.000
21	A	19	GLY	0	0.090	0.042	4.105	0.310	0.415	-0.001	-0.010	-0.093	0.000
22	A	20	SER	0	-0.015	0.002	5.495	0.217	0.217	0.000	0.000	0.000	0.000
23	A	21	PRO	0	-0.017	-0.013	7.246	0.114	0.114	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.867	-0.946	10.326	-1.060	-1.060	0.000	0.000	0.000	0.000
25	A	23	HIS	0	-0.061	-0.014	8.271	-0.137	-0.137	0.000	0.000	0.000	0.000
26	A	24	PRO	0	-0.002	-0.011	12.204	0.114	0.114	0.000	0.000	0.000	0.000
27	A	25	VAL	0	0.033	0.020	13.211	-0.133	-0.133	0.000	0.000	0.000	0.000
28	A	26	VAL	0	-0.011	-0.005	12.628	0.059	0.059	0.000	0.000	0.000	0.000
29	A	27	LEU	0	0.016	0.026	13.711	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	28	CYS	0	-0.036	-0.021	14.114	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	29	ILE	0	0.016	0.000	16.475	0.063	0.063	0.000	0.000	0.000	0.000
32	A	30	HIS	0	-0.017	0.001	18.218	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	31	GLY	0	0.097	0.040	19.961	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	32	ILE	0	-0.029	-0.030	23.193	0.021	0.021	0.000	0.000	0.000	0.000
35	A	33	LEU	0	-0.038	-0.028	24.532	0.003	0.003	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.834	-0.878	19.288	0.078	0.078	0.000	0.000	0.000	0.000
37	A	35	GLN	0	0.022	-0.003	16.137	0.054	0.054	0.000	0.000	0.000	0.000
38	A	36	GLY	0	0.036	0.016	15.383	-0.025	-0.025	0.000	0.000	0.000	0.000
39	A	37	LEU	0	0.026	-0.012	10.270	-0.120	-0.120	0.000	0.000	0.000	0.000
40	A	38	ALA	0	-0.025	-0.009	12.186	0.056	0.056	0.000	0.000	0.000	0.000
41	A	39	TRP	0	0.025	-0.006	12.912	-0.057	-0.057	0.000	0.000	0.000	0.000
42	A	40	GLN	0	-0.041	-0.012	7.218	0.205	0.205	0.000	0.000	0.000	0.000
43	A	41	GLU	-1	-0.864	-0.933	7.899	0.234	0.234	0.000	0.000	0.000	0.000
44	A	42	VAL	0	-0.059	-0.018	9.175	-0.256	-0.256	0.000	0.000	0.000	0.000
45	A	43	ALA	0	0.018	-0.008	8.473	-0.264	-0.264	0.000	0.000	0.000	0.000
46	A	44	LEU	0	0.003	0.012	2.563	-1.690	-0.770	0.555	-0.315	-1.160	0.003
47	A	45	PRO	0	-0.022	-0.016	5.374	-1.278	-1.278	0.000	0.000	0.000	0.000
48	A	46	LEU	0	0.013	0.005	7.532	0.064	0.064	0.000	0.000	0.000	0.000
49	A	47	ALA	0	0.008	0.005	4.593	-0.081	-0.021	-0.001	-0.004	-0.054	0.000
50	A	48	ALA	0	-0.073	-0.033	4.573	-0.327	-0.249	-0.001	-0.004	-0.073	0.000
51	A	49	GLN	0	-0.084	-0.047	6.026	0.853	0.853	0.000	0.000	0.000	0.000
52	A	50	GLY	0	-0.014	0.016	8.626	0.372	0.372	0.000	0.000	0.000	0.000
53	A	51	TYR	0	0.012	-0.007	8.954	0.439	0.439	0.000	0.000	0.000	0.000
54	A	52	ARG	1	0.786	0.874	7.163	0.692	0.692	0.000	0.000	0.000	0.000
55	A	53	VAL	0	0.020	0.008	8.671	0.317	0.317	0.000	0.000	0.000	0.000
56	A	54	VAL	0	-0.019	-0.020	9.853	0.000	0.000	0.000	0.000	0.000	0.000
57	A	55	ALA	0	0.017	0.014	12.536	0.022	0.022	0.000	0.000	0.000	0.000
58	A	56	PRO	0	0.005	0.006	14.625	0.084	0.084	0.000	0.000	0.000	0.000
59	A	57	ASP	-1	-0.727	-0.836	17.384	0.275	0.275	0.000	0.000	0.000	0.000
60	A	58	LEU	0	0.015	0.014	19.369	-0.012	-0.012	0.000	0.000	0.000	0.000
61	A	59	PHE	0	0.041	0.008	22.976	0.029	0.029	0.000	0.000	0.000	0.000
62	A	60	GLY	0	-0.009	0.004	25.698	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	61	HIS	0	-0.062	-0.035	22.215	0.006	0.006	0.000	0.000	0.000	0.000
64	A	62	GLY	0	0.015	-0.009	19.365	0.000	0.000	0.000	0.000	0.000	0.000
65	A	63	ARG	1	0.843	0.921	15.814	-0.556	-0.556	0.000	0.000	0.000	0.000
66	A	64	SER	0	-0.021	-0.023	20.575	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	65	SER	0	0.005	0.010	22.322	0.017	0.017	0.000	0.000	0.000	0.000
68	A	66	HIS	0	-0.024	-0.016	25.983	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	67	LEU	0	-0.038	-0.021	28.771	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	68	GLU	-1	-0.918	-0.957	31.665	0.100	0.100	0.000	0.000	0.000	0.000
71	A	69	MET	0	-0.022	0.011	34.783	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	70	VAL	0	0.101	0.048	35.498	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	71	THR	0	0.008	-0.008	35.786	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	72	SER	0	-0.031	-0.016	33.460	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	73	TYR	0	-0.067	-0.062	28.963	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	74	SER	0	0.013	-0.005	32.279	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	75	SER	0	0.041	-0.019	30.699	0.002	0.002	0.000	0.000	0.000	0.000
78	A	76	LEU	0	-0.003	0.007	30.674	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	77	THR	0	-0.004	-0.010	29.630	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	78	PHE	0	0.032	0.012	26.638	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	79	LEU	0	-0.027	-0.008	26.289	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	80	ALA	0	0.019	0.008	27.288	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	81	GLN	0	0.035	0.020	22.918	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	82	ILE	0	-0.004	-0.008	22.079	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	83	ASP	-1	-0.809	-0.876	22.951	-0.167	-0.167	0.000	0.000	0.000	0.000
86	A	84	ARG	1	0.814	0.894	23.087	0.066	0.066	0.000	0.000	0.000	0.000
87	A	85	VAL	0	0.018	0.003	18.152	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	86	ILE	0	-0.037	-0.027	19.988	-0.033	-0.033	0.000	0.000	0.000	0.000
89	A	87	GLN	0	-0.070	-0.035	21.765	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	88	GLU	-1	-0.838	-0.884	19.247	-0.086	-0.086	0.000	0.000	0.000	0.000
91	A	89	LEU	0	-0.054	-0.018	15.309	-0.038	-0.038	0.000	0.000	0.000	0.000
92	A	90	PRO	0	0.019	-0.002	15.966	0.029	0.029	0.000	0.000	0.000	0.000
93	A	91	ASP	-1	-0.851	-0.899	19.164	-0.263	-0.263	0.000	0.000	0.000	0.000
94	A	92	GLN	0	-0.041	-0.037	20.058	-0.018	-0.018	0.000	0.000	0.000	0.000
95	A	93	PRO	0	-0.019	-0.005	21.514	-0.009	-0.009	0.000	0.000	0.000	0.000
96	A	94	LEU	0	0.006	0.027	18.097	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	95	LEU	0	0.006	0.010	15.796	0.052	0.052	0.000	0.000	0.000	0.000
98	A	96	LEU	0	-0.014	0.000	17.894	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	97	VAL	0	0.023	0.009	16.295	0.014	0.014	0.000	0.000	0.000	0.000
100	A	98	GLY	0	0.012	0.009	19.237	0.027	0.027	0.000	0.000	0.000	0.000
101	A	99	HIS	0	0.018	-0.003	20.199	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	100	SER	0	-0.029	-0.004	22.182	0.031	0.031	0.000	0.000	0.000	0.000
103	A	101	MET	0	-0.034	-0.019	25.678	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	102	GLY	0	0.077	0.031	22.923	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	103	ALA	0	-0.028	-0.003	23.952	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	104	MET	0	-0.014	0.002	25.069	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	105	LEU	0	-0.015	-0.005	25.381	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	106	ALA	0	0.044	0.020	23.331	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	107	THR	0	-0.053	-0.036	25.269	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	108	ALA	0	0.039	0.012	28.680	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	109	ILE	0	0.008	0.012	24.543	0.001	0.001	0.000	0.000	0.000	0.000
112	A	110	ALA	0	0.026	0.009	26.603	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	111	SER	0	-0.065	-0.040	28.097	0.003	0.003	0.000	0.000	0.000	0.000
114	A	112	VAL	0	-0.038	-0.016	30.721	0.007	0.007	0.000	0.000	0.000	0.000
115	A	113	ARG	1	0.765	0.849	27.221	0.148	0.148	0.000	0.000	0.000	0.000
116	A	114	PRO	0	0.074	0.051	27.673	-0.022	-0.022	0.000	0.000	0.000	0.000
117	A	115	LYS	1	0.932	0.947	27.856	0.159	0.159	0.000	0.000	0.000	0.000
118	A	116	LYS	1	0.866	0.928	23.925	0.235	0.235	0.000	0.000	0.000	0.000
119	A	117	ILE	0	-0.035	-0.008	23.131	-0.030	-0.030	0.000	0.000	0.000	0.000
120	A	118	LYS	1	0.875	0.935	20.206	0.552	0.552	0.000	0.000	0.000	0.000
121	A	119	GLU	-1	-0.765	-0.903	21.604	-0.369	-0.369	0.000	0.000	0.000	0.000
122	A	120	LEU	0	-0.019	0.006	21.856	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	121	ILE	0	-0.005	-0.007	19.105	0.021	0.021	0.000	0.000	0.000	0.000
124	A	122	LEU	0	-0.028	-0.018	21.790	0.013	0.013	0.000	0.000	0.000	0.000
125	A	123	VAL	0	0.031	0.011	19.418	0.012	0.012	0.000	0.000	0.000	0.000
126	A	124	GLU	-1	-0.746	-0.856	22.874	-0.088	-0.088	0.000	0.000	0.000	0.000
127	A	125	LEU	0	0.026	0.022	25.594	0.019	0.019	0.000	0.000	0.000	0.000
128	A	126	PRO	0	0.017	0.031	28.049	0.007	0.007	0.000	0.000	0.000	0.000
129	A	127	LEU	0	0.012	0.012	30.927	-0.007	-0.007	0.000	0.000	0.000	0.000
130	A	128	PRO	0	-0.003	0.012	34.600	0.009	0.009	0.000	0.000	0.000	0.000
131	A	129	ALA	0	-0.011	-0.014	36.633	0.000	0.000	0.000	0.000	0.000	0.000
132	A	130	GLU	-1	-0.885	-0.944	39.451	-0.045	-0.045	0.000	0.000	0.000	0.000
133	A	131	GLU	-1	-0.776	-0.901	42.847	-0.026	-0.026	0.000	0.000	0.000	0.000
134	A	132	SER	0	0.023	0.018	44.498	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	133	LYS	1	0.828	0.937	43.172	0.020	0.020	0.000	0.000	0.000	0.000
136	A	134	LYS	1	0.826	0.901	45.219	0.027	0.027	0.000	0.000	0.000	0.000
137	A	135	GLU	-1	-0.807	-0.877	47.578	0.007	0.007	0.000	0.000	0.000	0.000
138	A	136	SER	0	-0.013	-0.013	49.898	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	137	ALA	0	0.046	0.004	48.672	0.002	0.002	0.000	0.000	0.000	0.000
140	A	138	VAL	0	0.033	0.023	48.875	0.002	0.002	0.000	0.000	0.000	0.000
141	A	139	ASN	0	0.019	0.027	50.389	0.003	0.003	0.000	0.000	0.000	0.000
142	A	140	GLN	0	-0.010	-0.028	44.680	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	141	LEU	0	-0.015	0.003	45.538	0.003	0.003	0.000	0.000	0.000	0.000
144	A	142	THR	0	-0.014	-0.016	46.656	0.003	0.003	0.000	0.000	0.000	0.000
145	A	143	THR	0	0.013	-0.007	43.595	0.004	0.004	0.000	0.000	0.000	0.000
146	A	144	CYS	0	-0.073	-0.041	40.958	0.005	0.005	0.000	0.000	0.000	0.000
147	A	145	LEU	0	-0.001	-0.005	42.841	0.005	0.005	0.000	0.000	0.000	0.000
148	A	146	ASP	-1	-0.861	-0.918	44.893	0.040	0.040	0.000	0.000	0.000	0.000
149	A	147	TYR	0	-0.073	-0.071	35.226	0.007	0.007	0.000	0.000	0.000	0.000
150	A	148	LEU	0	-0.034	-0.020	38.908	0.007	0.007	0.000	0.000	0.000	0.000
151	A	149	SER	0	-0.027	-0.007	41.033	0.004	0.004	0.000	0.000	0.000	0.000
152	A	150	SER	0	-0.091	-0.040	40.147	0.006	0.006	0.000	0.000	0.000	0.000
153	A	151	THR	0	0.026	0.000	39.091	0.001	0.001	0.000	0.000	0.000	0.000
154	A	152	PRO	0	-0.035	0.005	35.372	0.007	0.007	0.000	0.000	0.000	0.000
155	A	153	GLN	0	0.037	0.008	34.236	0.019	0.019	0.000	0.000	0.000	0.000
156	A	154	HIS	0	-0.037	-0.015	28.507	-0.015	-0.015	0.000	0.000	0.000	0.000
157	A	155	PRO	0	-0.006	0.000	31.059	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	156	ILE	0	-0.008	-0.005	30.968	0.014	0.014	0.000	0.000	0.000	0.000
159	A	157	PHE	0	-0.021	-0.010	26.144	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	158	PRO	0	0.020	-0.001	29.348	0.007	0.007	0.000	0.000	0.000	0.000
161	A	159	ASP	-1	-0.809	-0.885	25.016	0.379	0.379	0.000	0.000	0.000	0.000
162	A	160	VAL	0	0.046	0.011	19.436	-0.024	-0.024	0.000	0.000	0.000	0.000
163	A	161	ALA	0	0.062	0.042	21.623	0.009	0.009	0.000	0.000	0.000	0.000
164	A	162	THR	0	-0.057	-0.040	22.629	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	163	ALA	0	0.001	0.023	22.605	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	164	ALA	0	0.054	0.019	19.324	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	165	SER	0	-0.061	-0.049	20.910	-0.043	-0.043	0.000	0.000	0.000	0.000
168	A	166	ARG	1	0.896	0.941	23.762	-0.255	-0.255	0.000	0.000	0.000	0.000
169	A	167	LEU	0	0.011	0.013	18.818	-0.032	-0.032	0.000	0.000	0.000	0.000
170	A	168	ARG	1	0.825	0.887	19.479	-0.432	-0.432	0.000	0.000	0.000	0.000
171	A	169	GLN	0	-0.082	-0.029	22.342	-0.041	-0.041	0.000	0.000	0.000	0.000
172	A	170	ALA	0	-0.031	-0.009	24.107	-0.024	-0.024	0.000	0.000	0.000	0.000
173	A	171	ILE	0	-0.022	-0.017	19.253	-0.033	-0.033	0.000	0.000	0.000	0.000
174	A	172	PRO	0	0.001	-0.003	20.783	0.027	0.027	0.000	0.000	0.000	0.000
175	A	173	SER	0	-0.038	-0.035	18.246	0.022	0.022	0.000	0.000	0.000	0.000
176	A	174	LEU	0	-0.041	-0.012	15.693	0.013	0.013	0.000	0.000	0.000	0.000
177	A	175	SER	0	0.044	0.017	12.905	0.021	0.021	0.000	0.000	0.000	0.000
178	A	176	GLU	-1	-0.851	-0.922	16.153	0.578	0.578	0.000	0.000	0.000	0.000
179	A	177	GLU	-1	-0.820	-0.899	10.515	1.703	1.703	0.000	0.000	0.000	0.000
180	A	178	PHE	0	0.032	0.017	11.083	0.063	0.063	0.000	0.000	0.000	0.000
181	A	179	SER	0	-0.022	-0.013	13.078	-0.051	-0.051	0.000	0.000	0.000	0.000
182	A	180	TYR	0	0.058	0.010	15.524	-0.085	-0.085	0.000	0.000	0.000	0.000
183	A	181	ILE	0	-0.022	-0.008	9.918	-0.061	-0.061	0.000	0.000	0.000	0.000
184	A	182	LEU	0	-0.035	-0.010	13.291	-0.047	-0.047	0.000	0.000	0.000	0.000
185	A	183	ALA	0	0.029	0.002	15.375	-0.050	-0.050	0.000	0.000	0.000	0.000
186	A	184	GLN	0	-0.019	-0.007	13.115	-0.137	-0.137	0.000	0.000	0.000	0.000
187	A	185	ARG	1	0.703	0.826	13.768	-0.542	-0.542	0.000	0.000	0.000	0.000
188	A	186	ILE	0	-0.034	0.002	17.121	-0.071	-0.071	0.000	0.000	0.000	0.000
189	A	187	THR	0	-0.027	-0.032	20.465	-0.050	-0.050	0.000	0.000	0.000	0.000
190	A	188	GLN	0	0.036	0.027	22.531	0.003	0.003	0.000	0.000	0.000	0.000
191	A	189	PRO	0	0.044	0.026	25.047	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	190	ASN	0	-0.042	-0.052	27.650	-0.038	-0.038	0.000	0.000	0.000	0.000
193	A	191	GLN	0	-0.016	-0.019	31.177	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	192	GLY	0	0.025	0.023	33.324	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	193	GLY	0	0.018	0.023	30.010	0.004	0.004	0.000	0.000	0.000	0.000
196	A	194	VAL	0	-0.028	-0.005	24.809	0.013	0.013	0.000	0.000	0.000	0.000
197	A	195	ARG	1	0.832	0.924	27.051	-0.234	-0.234	0.000	0.000	0.000	0.000
198	A	196	TRP	0	0.037	-0.003	22.014	0.030	0.030	0.000	0.000	0.000	0.000
199	A	197	SER	0	-0.018	-0.017	22.359	-0.019	-0.019	0.000	0.000	0.000	0.000
200	A	198	TRP	0	0.077	0.061	23.250	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	199	ASP	-1	-0.763	-0.852	25.358	0.119	0.119	0.000	0.000	0.000	0.000
202	A	200	ALA	0	-0.030	-0.026	29.048	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	201	ILE	0	0.025	0.018	31.508	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	202	ILE	0	0.009	0.016	26.775	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	203	ARG	1	0.867	0.933	30.669	-0.130	-0.130	0.000	0.000	0.000	0.000
206	A	204	THR	0	-0.031	-0.003	31.585	-0.007	-0.007	0.000	0.000	0.000	0.000
207	A	205	ARG	1	0.980	0.970	30.246	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	206	SER	0	-0.047	-0.021	33.611	-0.007	-0.007	0.000	0.000	0.000	0.000
209	A	207	ILE	0	0.013	0.013	36.791	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	208	LEU	0	0.020	0.023	33.765	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	209	GLY	0	-0.004	0.007	36.227	-0.004	-0.004	0.000	0.000	0.000	0.000
212	A	210	LEU	0	0.013	0.006	30.539	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	211	ASN	0	-0.024	-0.004	31.874	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	212	ASN	0	-0.037	-0.028	34.085	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	213	LEU	0	0.072	0.058	30.953	0.004	0.004	0.000	0.000	0.000	0.000
216	A	214	PRO	0	0.005	-0.010	33.633	0.006	0.006	0.000	0.000	0.000	0.000
217	A	215	GLY	0	0.020	0.021	36.794	0.005	0.005	0.000	0.000	0.000	0.000
218	A	216	GLY	0	-0.028	-0.014	38.483	0.000	0.000	0.000	0.000	0.000	0.000
219	A	217	ARG	1	0.943	0.959	38.570	0.052	0.052	0.000	0.000	0.000	0.000
220	A	218	SER	0	0.023	0.017	39.680	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	219	GLN	0	0.072	0.038	36.682	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	220	TYR	0	0.015	-0.020	31.297	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	221	LEU	0	-0.001	-0.006	35.899	-0.010	-0.010	0.000	0.000	0.000	0.000
224	A	222	GLU	-1	-0.876	-0.923	38.375	-0.095	-0.095	0.000	0.000	0.000	0.000
225	A	223	MET	0	-0.009	0.008	33.669	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	224	LEU	0	-0.005	0.005	32.279	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	225	LYS	1	0.850	0.914	34.222	0.093	0.093	0.000	0.000	0.000	0.000
228	A	226	SER	0	-0.124	-0.064	34.775	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	227	ILE	0	-0.023	-0.018	29.441	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	228	GLN	0	-0.008	-0.003	32.224	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	229	VAL	0	-0.008	0.016	26.975	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	230	PRO	0	0.022	0.021	26.004	0.013	0.013	0.000	0.000	0.000	0.000
233	A	231	THR	0	0.034	0.005	26.053	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	232	THR	0	-0.036	-0.016	23.629	0.006	0.006	0.000	0.000	0.000	0.000
235	A	233	LEU	0	-0.015	0.002	24.914	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	234	VAL	0	-0.005	-0.008	21.321	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	235	TYR	0	-0.010	-0.025	24.600	0.015	0.015	0.000	0.000	0.000	0.000
238	A	236	GLY	0	0.040	0.024	24.781	-0.022	-0.022	0.000	0.000	0.000	0.000
239	A	237	ASP	-1	-0.860	-0.903	25.607	-0.124	-0.124	0.000	0.000	0.000	0.000
240	A	238	SER	0	-0.013	-0.015	26.456	0.019	0.019	0.000	0.000	0.000	0.000
241	A	239	SER	0	-0.073	-0.058	26.584	0.028	0.028	0.000	0.000	0.000	0.000
242	A	240	LYS	1	0.846	0.902	28.295	0.062	0.062	0.000	0.000	0.000	0.000
243	A	241	LEU	0	-0.048	0.009	27.848	0.008	0.008	0.000	0.000	0.000	0.000
244	A	242	ASN	0	-0.056	-0.031	30.358	0.007	0.007	0.000	0.000	0.000	0.000
245	A	243	ARG	1	0.821	0.881	33.502	0.050	0.050	0.000	0.000	0.000	0.000
246	A	244	PRO	0	0.022	-0.006	36.380	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	245	GLU	-1	-0.799	-0.909	37.972	-0.066	-0.066	0.000	0.000	0.000	0.000
248	A	246	ASP	-1	-0.767	-0.849	35.591	-0.069	-0.069	0.000	0.000	0.000	0.000
249	A	247	LEU	0	-0.006	-0.004	31.625	-0.010	-0.010	0.000	0.000	0.000	0.000
250	A	248	GLN	0	-0.002	-0.003	35.106	-0.014	-0.014	0.000	0.000	0.000	0.000
251	A	249	GLN	0	-0.001	0.004	38.135	0.002	0.002	0.000	0.000	0.000	0.000
252	A	250	GLN	0	0.046	0.035	31.290	-0.017	-0.017	0.000	0.000	0.000	0.000
253	A	251	LYS	1	0.881	0.946	34.884	0.117	0.117	0.000	0.000	0.000	0.000
254	A	252	MET	0	-0.025	-0.024	35.748	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	253	THR	0	-0.055	-0.034	36.813	0.007	0.007	0.000	0.000	0.000	0.000
256	A	254	MET	0	-0.038	-0.004	30.296	0.000	0.000	0.000	0.000	0.000	0.000
257	A	255	THR	0	-0.007	-0.001	34.235	-0.014	-0.014	0.000	0.000	0.000	0.000
258	A	256	GLN	0	0.003	0.008	34.030	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	257	ALA	0	-0.035	-0.002	29.916	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	258	LYS	1	0.813	0.893	25.271	0.366	0.366	0.000	0.000	0.000	0.000
261	A	259	ARG	1	0.906	0.960	28.529	0.170	0.170	0.000	0.000	0.000	0.000
262	A	260	VAL	0	0.007	0.008	23.654	0.000	0.000	0.000	0.000	0.000	0.000
263	A	261	PHE	0	-0.024	-0.015	25.915	0.018	0.018	0.000	0.000	0.000	0.000
264	A	262	LEU	0	0.008	0.009	19.121	-0.024	-0.024	0.000	0.000	0.000	0.000
265	A	263	SER	0	-0.062	-0.048	22.550	0.031	0.031	0.000	0.000	0.000	0.000
266	A	264	GLY	0	0.034	0.005	21.555	-0.015	-0.015	0.000	0.000	0.000	0.000
267	A	265	GLY	0	0.027	0.017	23.083	0.002	0.002	0.000	0.000	0.000	0.000
268	A	266	HIS	0	-0.018	-0.039	24.064	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	267	ASN	0	0.018	0.024	20.190	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	268	LEU	0	0.044	0.019	18.998	0.002	0.002	0.000	0.000	0.000	0.000
271	A	269	HIS	0	-0.066	-0.055	15.369	-0.104	-0.104	0.000	0.000	0.000	0.000
272	A	270	ILE	0	-0.027	-0.013	14.225	0.009	0.009	0.000	0.000	0.000	0.000
273	A	271	ASP	-1	-0.840	-0.914	15.743	-0.067	-0.067	0.000	0.000	0.000	0.000
274	A	272	ALA	0	0.012	0.012	17.411	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	273	ALA	0	0.005	0.023	12.197	-0.084	-0.084	0.000	0.000	0.000	0.000
276	A	274	ALA	0	0.081	0.026	11.634	-0.109	-0.109	0.000	0.000	0.000	0.000
277	A	275	ALA	0	-0.005	0.008	12.725	-0.083	-0.083	0.000	0.000	0.000	0.000
278	A	276	LEU	0	0.018	0.002	15.601	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	277	ALA	0	0.028	0.014	11.580	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	278	SER	0	-0.021	-0.019	13.588	-0.070	-0.070	0.000	0.000	0.000	0.000
281	A	279	LEU	0	-0.038	-0.005	15.625	0.032	0.032	0.000	0.000	0.000	0.000
282	A	280	ILE	0	-0.024	-0.020	15.223	0.030	0.030	0.000	0.000	0.000	0.000
283	A	281	LEU	0	-0.034	-0.009	11.647	0.012	0.012	0.000	0.000	0.000	0.000
284	A	282	THR	0	-0.137	-0.056	15.995	0.102	0.102	0.000	0.000	0.000	0.000

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