FMO DATABASE

FMODB ID: 2NQ9R

Calculation Name: 3V75-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V75

Chain ID: A

ChEMBL ID:

UniProt ID: Q827Q5

Base Structure: X-ray

Registration Date: 2023-09-23

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	285
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3607886.949063
FMO2-HF: Nuclear repulsion	3504736.130441
FMO2-HF: Total energy	-103150.818621
FMO2-MP2: Total energy	-103454.370544

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:-5:ASN)

Summations of interaction energy for fragment #1(A:-5: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.
-0.612	0.554	-0.011	-0.518	-0.638	0.001

Interaction energy analysis for fragmet #1(A:-5:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.020

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	-3	TYR	0	0.076	0.037	3.860	-0.437	0.729	-0.011	-0.518	-0.638	0.001
4	A	-2	PHE	0	0.013	-0.004	6.409	0.522	0.522	0.000	0.000	0.000	0.000
5	A	-1	GLN	0	0.030	0.020	9.629	-0.065	-0.065	0.000	0.000	0.000	0.000
6	A	0	GLY	0	-0.011	-0.007	12.357	-0.064	-0.064	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.058	-0.013	5.565	0.010	0.010	0.000	0.000	0.000	0.000
8	A	2	SER	0	0.034	0.019	10.762	-0.105	-0.105	0.000	0.000	0.000	0.000
9	A	3	LEU	0	-0.035	-0.007	12.216	-0.090	-0.090	0.000	0.000	0.000	0.000
10	A	4	GLU	-1	-0.774	-0.853	13.947	-0.208	-0.208	0.000	0.000	0.000	0.000
11	A	5	PRO	0	0.044	0.010	15.096	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	6	PHE	0	0.033	0.019	18.595	-0.051	-0.051	0.000	0.000	0.000	0.000
13	A	7	GLY	0	0.034	0.016	21.452	-0.034	-0.034	0.000	0.000	0.000	0.000
14	A	8	ALA	0	0.030	0.022	18.486	-0.027	-0.027	0.000	0.000	0.000	0.000
15	A	9	ARG	1	0.757	0.854	16.635	0.079	0.079	0.000	0.000	0.000	0.000
16	A	10	LEU	0	-0.022	-0.013	19.721	-0.036	-0.036	0.000	0.000	0.000	0.000
17	A	11	SER	0	-0.017	-0.003	22.315	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	12	ARG	1	0.839	0.881	16.067	0.391	0.391	0.000	0.000	0.000	0.000
19	A	13	ALA	0	0.017	0.013	21.282	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	14	MET	0	-0.076	-0.042	22.971	0.004	0.004	0.000	0.000	0.000	0.000
21	A	15	ASP	-1	-0.909	-0.944	23.043	-0.233	-0.233	0.000	0.000	0.000	0.000
22	A	16	ASP	-1	-0.974	-0.994	20.133	-0.487	-0.487	0.000	0.000	0.000	0.000
23	A	17	ARG	1	0.729	0.850	23.017	0.326	0.326	0.000	0.000	0.000	0.000
24	A	18	GLY	0	0.007	0.023	26.709	0.020	0.020	0.000	0.000	0.000	0.000
25	A	19	PRO	0	0.021	-0.004	29.099	0.003	0.003	0.000	0.000	0.000	0.000
26	A	20	LEU	0	-0.038	-0.030	30.327	0.014	0.014	0.000	0.000	0.000	0.000
27	A	21	CYS	0	-0.041	-0.012	30.535	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	22	VAL	0	-0.010	0.000	32.433	0.008	0.008	0.000	0.000	0.000	0.000
29	A	23	GLY	0	0.014	0.006	33.940	0.001	0.001	0.000	0.000	0.000	0.000
30	A	24	ILE	0	-0.002	0.000	32.308	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	25	ASP	-1	-0.770	-0.878	36.748	-0.056	-0.056	0.000	0.000	0.000	0.000
32	A	26	PRO	0	0.028	0.036	39.266	0.002	0.002	0.000	0.000	0.000	0.000
33	A	27	HIS	0	0.012	0.003	42.238	0.007	0.007	0.000	0.000	0.000	0.000
34	A	28	ALA	0	0.064	0.015	45.613	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	29	SER	0	-0.045	-0.009	48.881	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	30	LEU	0	-0.009	-0.007	42.795	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	31	LEU	0	-0.056	-0.006	43.434	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	32	ALA	0	0.038	0.019	46.737	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	33	ASP	-1	-0.822	-0.891	47.728	-0.064	-0.064	0.000	0.000	0.000	0.000
40	A	34	TRP	0	-0.057	-0.024	39.652	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	35	GLY	0	-0.020	-0.002	47.425	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	36	LEU	0	-0.081	-0.037	44.076	0.000	0.000	0.000	0.000	0.000	0.000
43	A	37	SER	0	-0.017	-0.033	48.473	0.002	0.002	0.000	0.000	0.000	0.000
44	A	38	ASP	-1	-0.766	-0.877	47.873	-0.042	-0.042	0.000	0.000	0.000	0.000
45	A	39	ASP	-1	-0.834	-0.911	47.518	-0.046	-0.046	0.000	0.000	0.000	0.000
46	A	40	VAL	0	0.000	0.004	42.079	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	41	ALA	0	0.003	0.000	42.811	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	42	GLY	0	0.014	0.020	43.503	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	43	LEU	0	-0.011	-0.005	40.182	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	44	GLU	-1	-0.854	-0.917	38.142	-0.081	-0.081	0.000	0.000	0.000	0.000
51	A	45	ARG	1	0.822	0.875	37.430	0.115	0.115	0.000	0.000	0.000	0.000
52	A	46	PHE	0	0.021	0.005	39.546	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	47	SER	0	0.004	-0.025	35.972	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	48	ARG	1	0.884	0.932	34.417	0.139	0.139	0.000	0.000	0.000	0.000
55	A	49	THR	0	-0.034	-0.001	34.914	-0.013	-0.013	0.000	0.000	0.000	0.000
56	A	50	VAL	0	-0.009	0.007	34.122	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	51	VAL	0	0.023	0.016	29.615	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	52	GLU	-1	-0.797	-0.884	31.204	-0.177	-0.177	0.000	0.000	0.000	0.000
59	A	53	ALA	0	-0.052	-0.019	32.894	-0.011	-0.011	0.000	0.000	0.000	0.000
60	A	54	LEU	0	-0.015	-0.012	31.934	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	55	GLY	0	0.012	0.014	28.553	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	56	GLU	-1	-0.917	-0.961	25.498	-0.333	-0.333	0.000	0.000	0.000	0.000
63	A	57	HIS	0	-0.091	-0.044	25.958	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	58	VAL	0	0.021	0.013	28.513	0.004	0.004	0.000	0.000	0.000	0.000
65	A	59	ALA	0	0.029	0.036	25.904	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	60	VAL	0	-0.013	-0.011	25.847	0.000	0.000	0.000	0.000	0.000	0.000
67	A	61	PHE	0	0.029	0.016	28.357	0.004	0.004	0.000	0.000	0.000	0.000
68	A	62	LYS	1	0.826	0.898	30.452	0.068	0.068	0.000	0.000	0.000	0.000
69	A	63	PRO	0	0.002	0.013	31.925	0.004	0.004	0.000	0.000	0.000	0.000
70	A	64	GLN	0	-0.069	-0.034	34.877	0.014	0.014	0.000	0.000	0.000	0.000
71	A	65	SER	0	0.018	-0.020	36.198	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	66	ALA	0	0.058	0.033	37.823	0.000	0.000	0.000	0.000	0.000	0.000
73	A	67	PHE	0	-0.071	-0.043	41.155	0.001	0.001	0.000	0.000	0.000	0.000
74	A	68	PHE	0	0.049	0.017	36.649	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	69	GLU	-1	-0.778	-0.843	39.193	0.004	0.004	0.000	0.000	0.000	0.000
76	A	70	ARG	1	0.738	0.852	41.503	0.042	0.042	0.000	0.000	0.000	0.000
77	A	71	PHE	0	-0.018	-0.007	43.330	0.000	0.000	0.000	0.000	0.000	0.000
78	A	72	GLY	0	0.004	0.005	43.327	0.000	0.000	0.000	0.000	0.000	0.000
79	A	73	SER	0	0.013	-0.002	40.027	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	74	ARG	1	0.975	0.983	39.451	0.035	0.035	0.000	0.000	0.000	0.000
81	A	75	GLY	0	0.047	0.027	40.116	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	76	VAL	0	0.011	0.001	35.533	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	77	ALA	0	0.051	0.031	35.513	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	78	VAL	0	-0.056	-0.009	35.513	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	79	LEU	0	-0.004	0.017	33.355	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	80	GLU	-1	-0.873	-0.955	31.139	-0.031	-0.031	0.000	0.000	0.000	0.000
87	A	81	LYS	1	0.790	0.892	30.136	0.070	0.070	0.000	0.000	0.000	0.000
88	A	82	THR	0	-0.011	-0.019	30.296	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	83	VAL	0	-0.009	-0.007	27.001	-0.017	-0.017	0.000	0.000	0.000	0.000
90	A	84	ALA	0	0.005	0.004	25.943	-0.018	-0.018	0.000	0.000	0.000	0.000
91	A	85	GLU	-1	-0.945	-0.988	25.570	-0.170	-0.170	0.000	0.000	0.000	0.000
92	A	86	ALA	0	-0.020	-0.015	26.716	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	87	ARG	1	0.810	0.877	21.036	0.091	0.091	0.000	0.000	0.000	0.000
94	A	88	ALA	0	-0.057	-0.017	21.921	-0.039	-0.039	0.000	0.000	0.000	0.000
95	A	89	ALA	0	-0.027	-0.001	22.157	-0.044	-0.044	0.000	0.000	0.000	0.000
96	A	90	GLY	0	0.018	0.006	21.163	-0.023	-0.023	0.000	0.000	0.000	0.000
97	A	91	ALA	0	-0.012	0.013	21.929	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	92	LEU	0	-0.010	0.007	21.182	0.017	0.017	0.000	0.000	0.000	0.000
99	A	93	VAL	0	-0.025	-0.026	24.715	0.010	0.010	0.000	0.000	0.000	0.000
100	A	94	VAL	0	0.018	0.006	27.258	0.018	0.018	0.000	0.000	0.000	0.000
101	A	95	MET	0	0.024	0.013	29.721	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	96	ASP	-1	-0.740	-0.849	31.589	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	97	ALA	0	0.026	-0.004	34.749	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	98	LYS	1	0.821	0.898	36.405	0.022	0.022	0.000	0.000	0.000	0.000
105	A	99	ARG	1	0.804	0.894	35.330	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	100	GLY	0	0.046	0.011	36.678	0.002	0.002	0.000	0.000	0.000	0.000
107	A	101	ASP	-1	-0.841	-0.923	37.769	0.067	0.067	0.000	0.000	0.000	0.000
108	A	102	ILE	0	0.015	-0.014	37.969	0.006	0.006	0.000	0.000	0.000	0.000
109	A	103	GLY	0	-0.008	0.001	35.718	0.001	0.001	0.000	0.000	0.000	0.000
110	A	104	SER	0	0.042	0.012	34.602	0.003	0.003	0.000	0.000	0.000	0.000
111	A	105	THR	0	-0.003	0.011	34.889	0.003	0.003	0.000	0.000	0.000	0.000
112	A	106	MET	0	-0.013	0.010	33.067	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	107	ALA	0	0.013	-0.001	30.863	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	108	ALA	0	0.021	0.022	30.575	0.002	0.002	0.000	0.000	0.000	0.000
115	A	109	TYR	0	-0.002	-0.018	32.097	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	110	ALA	0	0.007	0.010	28.068	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	111	GLU	-1	-0.878	-0.919	27.348	0.138	0.138	0.000	0.000	0.000	0.000
118	A	112	ALA	0	-0.026	-0.010	27.792	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	113	PHE	0	-0.005	0.000	28.487	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	114	LEU	0	-0.009	0.004	24.985	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	115	ARG	1	0.800	0.869	22.339	-0.145	-0.145	0.000	0.000	0.000	0.000
122	A	116	LYS	1	0.908	0.929	15.978	-0.151	-0.151	0.000	0.000	0.000	0.000
123	A	117	ASP	-1	-0.867	-0.902	21.110	0.117	0.117	0.000	0.000	0.000	0.000
124	A	118	SER	0	-0.014	-0.009	23.364	-0.015	-0.015	0.000	0.000	0.000	0.000
125	A	119	PRO	0	-0.013	-0.010	26.056	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	120	LEU	0	-0.005	-0.009	28.414	-0.019	-0.019	0.000	0.000	0.000	0.000
127	A	121	PHE	0	-0.022	0.021	19.925	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	122	SER	0	-0.022	-0.020	25.372	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	123	ASP	-1	-0.789	-0.849	21.807	-0.126	-0.126	0.000	0.000	0.000	0.000
130	A	124	ALA	0	0.026	0.016	24.135	0.020	0.020	0.000	0.000	0.000	0.000
131	A	125	LEU	0	-0.002	0.010	27.102	-0.009	-0.009	0.000	0.000	0.000	0.000
132	A	126	THR	0	-0.022	-0.019	30.538	0.008	0.008	0.000	0.000	0.000	0.000
133	A	127	VAL	0	-0.020	-0.009	32.822	0.004	0.004	0.000	0.000	0.000	0.000
134	A	128	SER	0	0.025	0.008	35.595	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	129	PRO	0	0.028	0.009	37.872	0.007	0.007	0.000	0.000	0.000	0.000
136	A	130	TYR	0	-0.012	-0.003	39.358	0.004	0.004	0.000	0.000	0.000	0.000
137	A	131	LEU	0	-0.014	0.000	40.813	0.001	0.001	0.000	0.000	0.000	0.000
138	A	132	GLY	0	0.016	0.015	40.832	0.007	0.007	0.000	0.000	0.000	0.000
139	A	133	TYR	0	0.002	-0.035	30.990	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	134	GLY	0	-0.016	-0.007	35.445	0.006	0.006	0.000	0.000	0.000	0.000
141	A	135	SER	0	-0.081	-0.049	35.676	0.008	0.008	0.000	0.000	0.000	0.000
142	A	136	LEU	0	0.051	0.008	33.317	0.004	0.004	0.000	0.000	0.000	0.000
143	A	137	ARG	1	0.859	0.927	30.588	-0.191	-0.191	0.000	0.000	0.000	0.000
144	A	138	PRO	0	-0.003	-0.005	29.613	0.012	0.012	0.000	0.000	0.000	0.000
145	A	139	ALA	0	0.003	-0.005	28.282	0.009	0.009	0.000	0.000	0.000	0.000
146	A	140	VAL	0	0.000	0.009	27.053	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	141	GLU	-1	-0.843	-0.913	25.302	0.231	0.231	0.000	0.000	0.000	0.000
148	A	142	LEU	0	0.026	0.012	22.961	0.020	0.020	0.000	0.000	0.000	0.000
149	A	143	ALA	0	0.006	0.006	22.628	0.001	0.001	0.000	0.000	0.000	0.000
150	A	144	ARG	1	0.775	0.858	21.314	-0.213	-0.213	0.000	0.000	0.000	0.000
151	A	145	GLU	-1	-0.981	-0.977	18.948	0.389	0.389	0.000	0.000	0.000	0.000
152	A	146	SER	0	-0.052	-0.051	17.600	0.043	0.043	0.000	0.000	0.000	0.000
153	A	147	GLY	0	0.011	0.023	17.615	-0.040	-0.040	0.000	0.000	0.000	0.000
154	A	148	ALA	0	-0.051	-0.015	18.553	-0.065	-0.065	0.000	0.000	0.000	0.000
155	A	149	GLY	0	0.046	0.004	22.153	0.020	0.020	0.000	0.000	0.000	0.000
156	A	150	LEU	0	-0.071	-0.036	25.407	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	151	PHE	0	0.004	0.001	28.886	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	152	VAL	0	0.013	0.008	32.436	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	153	LEU	0	-0.035	-0.035	35.259	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	154	ALA	0	-0.021	-0.004	38.459	0.007	0.007	0.000	0.000	0.000	0.000
161	A	155	LEU	0	0.036	0.022	40.345	0.001	0.001	0.000	0.000	0.000	0.000
162	A	156	THR	0	-0.051	-0.040	41.930	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	157	SER	0	0.034	0.009	44.285	0.003	0.003	0.000	0.000	0.000	0.000
164	A	158	ASN	0	-0.077	-0.024	46.790	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	159	PRO	0	0.011	-0.010	49.057	0.002	0.002	0.000	0.000	0.000	0.000
166	A	160	GLU	-1	-0.816	-0.906	50.816	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	161	GLY	0	-0.020	0.006	47.868	0.004	0.004	0.000	0.000	0.000	0.000
168	A	162	GLY	0	0.065	0.016	48.237	0.004	0.004	0.000	0.000	0.000	0.000
169	A	163	GLU	-1	-0.992	-0.986	50.218	0.018	0.018	0.000	0.000	0.000	0.000
170	A	164	VAL	0	-0.018	-0.016	46.306	0.004	0.004	0.000	0.000	0.000	0.000
171	A	165	GLN	0	-0.007	-0.014	44.021	0.001	0.001	0.000	0.000	0.000	0.000
172	A	166	HIS	0	0.010	0.007	46.709	0.004	0.004	0.000	0.000	0.000	0.000
173	A	167	ALA	0	-0.043	-0.010	49.262	0.001	0.001	0.000	0.000	0.000	0.000
174	A	168	VAL	0	-0.012	-0.011	48.984	0.003	0.003	0.000	0.000	0.000	0.000
175	A	169	ARG	1	0.884	0.938	45.297	-0.061	-0.061	0.000	0.000	0.000	0.000
176	A	170	THR	0	-0.023	-0.032	49.791	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	171	ASP	-1	-0.829	-0.887	45.454	0.061	0.061	0.000	0.000	0.000	0.000
178	A	172	GLY	0	-0.012	0.000	48.460	0.000	0.000	0.000	0.000	0.000	0.000
179	A	173	ARG	1	0.881	0.933	40.523	-0.068	-0.068	0.000	0.000	0.000	0.000
180	A	174	ASP	-1	-0.706	-0.820	45.804	0.026	0.026	0.000	0.000	0.000	0.000
181	A	175	VAL	0	-0.012	0.003	43.425	0.006	0.006	0.000	0.000	0.000	0.000
182	A	176	ALA	0	0.034	0.025	42.365	0.004	0.004	0.000	0.000	0.000	0.000
183	A	177	ALA	0	0.049	0.010	41.075	0.002	0.002	0.000	0.000	0.000	0.000
184	A	178	THR	0	-0.117	-0.073	40.907	0.008	0.008	0.000	0.000	0.000	0.000
185	A	179	MET	0	-0.055	-0.027	38.015	0.011	0.011	0.000	0.000	0.000	0.000
186	A	180	LEU	0	0.013	0.017	36.600	0.005	0.005	0.000	0.000	0.000	0.000
187	A	181	ALA	0	0.009	0.002	35.988	0.004	0.004	0.000	0.000	0.000	0.000
188	A	182	HIS	0	-0.046	-0.026	35.121	0.013	0.013	0.000	0.000	0.000	0.000
189	A	183	LEU	0	-0.006	0.001	31.548	0.012	0.012	0.000	0.000	0.000	0.000
190	A	184	ALA	0	0.022	0.013	31.262	0.005	0.005	0.000	0.000	0.000	0.000
191	A	185	ALA	0	-0.056	-0.021	31.726	0.007	0.007	0.000	0.000	0.000	0.000
192	A	186	GLU	-1	-0.834	-0.875	27.768	0.176	0.176	0.000	0.000	0.000	0.000
193	A	187	ASN	0	-0.019	-0.031	26.727	0.025	0.025	0.000	0.000	0.000	0.000
194	A	188	ALA	0	0.006	0.008	27.290	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	189	GLY	0	-0.027	-0.015	25.529	0.023	0.023	0.000	0.000	0.000	0.000
196	A	190	GLU	-1	-0.945	-0.936	21.718	0.208	0.208	0.000	0.000	0.000	0.000
197	A	191	GLU	-1	-0.897	-0.933	21.150	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	192	PRO	0	-0.068	-0.037	20.046	0.005	0.005	0.000	0.000	0.000	0.000
199	A	193	LEU	0	0.000	-0.008	23.009	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	194	GLY	0	0.026	0.017	23.306	0.008	0.008	0.000	0.000	0.000	0.000
201	A	195	SER	0	-0.033	-0.023	22.203	-0.035	-0.035	0.000	0.000	0.000	0.000
202	A	196	PHE	0	-0.006	-0.008	24.283	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	197	GLY	0	0.097	0.055	28.340	0.000	0.000	0.000	0.000	0.000	0.000
204	A	198	ALA	0	-0.023	-0.008	31.159	0.010	0.010	0.000	0.000	0.000	0.000
205	A	199	VAL	0	-0.083	-0.046	34.896	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	200	VAL	0	0.043	0.007	37.194	0.007	0.007	0.000	0.000	0.000	0.000
207	A	201	GLY	0	-0.017	-0.017	39.607	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	202	ALA	0	0.003	-0.003	40.551	0.002	0.002	0.000	0.000	0.000	0.000
209	A	203	THR	0	-0.005	0.006	42.258	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	204	LEU	0	-0.016	0.007	44.306	0.002	0.002	0.000	0.000	0.000	0.000
211	A	205	GLY	0	-0.012	-0.005	46.520	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	206	ASP	-1	-0.856	-0.930	48.037	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	207	LEU	0	0.045	0.022	41.942	0.005	0.005	0.000	0.000	0.000	0.000
214	A	208	SER	0	0.011	0.005	44.325	0.002	0.002	0.000	0.000	0.000	0.000
215	A	209	SER	0	-0.112	-0.058	46.169	0.002	0.002	0.000	0.000	0.000	0.000
216	A	210	TYR	0	-0.120	-0.086	42.152	0.004	0.004	0.000	0.000	0.000	0.000
217	A	211	ASP	-1	-0.887	-0.935	38.522	0.016	0.016	0.000	0.000	0.000	0.000
218	A	212	LEU	0	0.014	-0.012	37.621	0.003	0.003	0.000	0.000	0.000	0.000
219	A	213	ASP	-1	-0.811	-0.861	33.827	-0.016	-0.016	0.000	0.000	0.000	0.000
220	A	214	ILE	0	-0.047	-0.022	32.291	0.009	0.009	0.000	0.000	0.000	0.000
221	A	215	ASN	0	-0.048	-0.046	26.393	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	216	GLY	0	0.065	0.033	28.011	0.008	0.008	0.000	0.000	0.000	0.000
223	A	217	PRO	0	-0.022	0.003	27.681	-0.008	-0.008	0.000	0.000	0.000	0.000
224	A	218	LEU	0	0.000	-0.004	30.379	0.013	0.013	0.000	0.000	0.000	0.000
225	A	219	LEU	0	-0.033	0.000	32.973	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	220	ALA	0	0.056	0.033	34.583	0.008	0.008	0.000	0.000	0.000	0.000
227	A	221	PRO	0	-0.050	-0.027	37.653	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	222	GLY	0	0.022	0.004	39.660	0.005	0.005	0.000	0.000	0.000	0.000
229	A	223	ILE	0	-0.001	0.013	37.823	0.000	0.000	0.000	0.000	0.000	0.000
230	A	224	GLY	0	-0.030	-0.023	41.181	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	225	ALA	0	-0.066	-0.021	43.936	0.002	0.002	0.000	0.000	0.000	0.000
232	A	226	GLN	0	-0.011	-0.026	46.736	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	227	GLY	0	0.018	0.014	47.969	0.004	0.004	0.000	0.000	0.000	0.000
234	A	228	ALA	0	0.019	0.017	43.097	0.002	0.002	0.000	0.000	0.000	0.000
235	A	229	ALA	0	0.014	0.009	42.838	-0.006	-0.006	0.000	0.000	0.000	0.000
236	A	230	PRO	0	0.009	-0.019	39.195	0.003	0.003	0.000	0.000	0.000	0.000
237	A	231	ALA	0	-0.002	-0.008	40.671	0.000	0.000	0.000	0.000	0.000	0.000
238	A	232	ASP	-1	-0.837	-0.907	43.065	-0.063	-0.063	0.000	0.000	0.000	0.000
239	A	233	LEU	0	-0.020	-0.001	38.159	0.005	0.005	0.000	0.000	0.000	0.000
240	A	234	PRO	0	0.036	0.002	39.024	0.006	0.006	0.000	0.000	0.000	0.000
241	A	235	GLY	0	-0.038	-0.008	40.572	0.005	0.005	0.000	0.000	0.000	0.000
242	A	236	VAL	0	-0.061	-0.023	42.180	0.005	0.005	0.000	0.000	0.000	0.000
243	A	237	PHE	0	0.017	-0.003	38.102	0.005	0.005	0.000	0.000	0.000	0.000
244	A	238	GLY	0	0.025	0.027	39.221	0.005	0.005	0.000	0.000	0.000	0.000
245	A	239	ALA	0	0.008	-0.013	36.823	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	240	ALA	0	0.043	0.037	34.946	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	241	VAL	0	-0.017	-0.017	34.593	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	242	ARG	1	0.767	0.840	30.505	0.028	0.028	0.000	0.000	0.000	0.000
249	A	243	ASN	0	0.018	0.019	30.140	-0.017	-0.017	0.000	0.000	0.000	0.000
250	A	244	VAL	0	-0.038	-0.011	31.229	0.006	0.006	0.000	0.000	0.000	0.000
251	A	245	VAL	0	0.034	0.017	29.621	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	246	PRO	0	0.017	0.003	32.237	0.011	0.011	0.000	0.000	0.000	0.000
253	A	247	ASN	0	0.004	-0.004	34.822	-0.012	-0.012	0.000	0.000	0.000	0.000
254	A	248	VAL	0	0.031	0.022	36.317	0.009	0.009	0.000	0.000	0.000	0.000
255	A	249	SER	0	-0.010	-0.041	37.784	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	250	ARG	1	0.826	0.876	40.356	0.058	0.058	0.000	0.000	0.000	0.000
257	A	251	GLY	0	0.021	0.013	42.576	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	252	VAL	0	0.023	0.017	37.157	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	253	LEU	0	0.035	0.007	38.203	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	254	ARG	1	0.876	0.936	41.580	0.090	0.090	0.000	0.000	0.000	0.000
261	A	255	HIS	0	-0.033	-0.016	42.250	0.002	0.002	0.000	0.000	0.000	0.000
262	A	256	GLY	0	0.014	0.030	42.412	-0.006	-0.006	0.000	0.000	0.000	0.000
263	A	257	PRO	0	-0.018	-0.014	42.342	0.006	0.006	0.000	0.000	0.000	0.000
264	A	258	ASP	-1	-0.868	-0.933	41.564	-0.141	-0.141	0.000	0.000	0.000	0.000
265	A	259	VAL	0	0.084	0.019	36.980	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	260	ARG	1	0.957	0.982	37.731	0.149	0.149	0.000	0.000	0.000	0.000
267	A	261	ALA	0	-0.011	0.014	39.569	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	262	LEU	0	-0.022	-0.007	37.733	0.001	0.001	0.000	0.000	0.000	0.000
269	A	263	ARG	1	0.846	0.894	31.466	0.241	0.241	0.000	0.000	0.000	0.000
270	A	264	THR	0	-0.039	-0.032	36.328	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	265	ALA	0	-0.062	-0.030	38.845	0.002	0.002	0.000	0.000	0.000	0.000
272	A	266	ALA	0	0.023	0.003	34.406	0.006	0.006	0.000	0.000	0.000	0.000
273	A	267	ASP	-1	-0.756	-0.846	33.400	-0.219	-0.219	0.000	0.000	0.000	0.000
274	A	268	ARG	1	0.777	0.889	35.103	0.119	0.119	0.000	0.000	0.000	0.000
275	A	269	PHE	0	0.009	0.001	37.324	0.007	0.007	0.000	0.000	0.000	0.000
276	A	270	ALA	0	0.036	0.022	32.040	0.005	0.005	0.000	0.000	0.000	0.000
277	A	271	GLU	-1	-0.758	-0.840	33.885	-0.190	-0.190	0.000	0.000	0.000	0.000
278	A	272	GLU	-1	-0.856	-0.930	35.344	-0.110	-0.110	0.000	0.000	0.000	0.000
279	A	273	ILE	0	-0.014	-0.008	34.723	0.009	0.009	0.000	0.000	0.000	0.000
280	A	274	ARG	1	0.833	0.884	31.132	0.195	0.195	0.000	0.000	0.000	0.000
281	A	275	ALA	0	-0.056	-0.028	33.954	0.001	0.001	0.000	0.000	0.000	0.000
282	A	276	ALA	0	-0.021	-0.010	37.077	0.006	0.006	0.000	0.000	0.000	0.000
283	A	277	VAL	0	0.009	-0.003	33.067	0.007	0.007	0.000	0.000	0.000	0.000
284	A	278	ALA	0	-0.055	-0.019	34.228	0.004	0.004	0.000	0.000	0.000	0.000
285	A	279	ALA	0	-0.105	-0.036	35.638	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-5:ASN)