FMO DATABASE

FMODB ID: MNY4Z

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	OptH
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	-3597645.794132
FMO2-HF: Nuclear repulsion	3494496.229414
FMO2-HF: Total energy	-103149.564717
FMO2-MP2: Total energy	-103453.517721

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.
-0.933	0.491	-0.022	-0.645	-0.758	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 : -0.005 / q_NPA : -0.019

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	0.099	0.053	3.817	-1.262	0.162	-0.022	-0.645	-0.758	0.001
4	A	-2	PHE	0	0.018	-0.003	6.101	0.542	0.542	0.000	0.000	0.000	0.000
5	A	-1	GLN	0	0.016	0.016	9.777	-0.109	-0.109	0.000	0.000	0.000	0.000
6	A	0	GLY	0	-0.067	-0.056	12.555	-0.054	-0.054	0.000	0.000	0.000	0.000
7	A	1	MET	0	-0.046	-0.005	5.701	0.041	0.041	0.000	0.000	0.000	0.000
8	A	2	SER	0	0.024	0.011	10.874	-0.074	-0.074	0.000	0.000	0.000	0.000
9	A	3	LEU	0	-0.027	-0.005	12.643	-0.068	-0.068	0.000	0.000	0.000	0.000
10	A	4	GLU	-1	-0.816	-0.880	14.021	0.010	0.010	0.000	0.000	0.000	0.000
11	A	5	PRO	0	0.069	0.021	15.413	-0.037	-0.037	0.000	0.000	0.000	0.000
12	A	6	PHE	0	0.053	0.028	18.820	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	7	GLY	0	0.025	0.025	21.841	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	8	ALA	0	0.042	0.018	18.534	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	9	ARG	1	0.743	0.855	16.887	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	10	LEU	0	-0.008	-0.011	19.842	-0.039	-0.039	0.000	0.000	0.000	0.000
17	A	11	SER	0	0.008	0.004	22.539	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	12	ARG	1	0.853	0.904	16.376	0.182	0.182	0.000	0.000	0.000	0.000
19	A	13	ALA	0	0.011	0.007	21.412	-0.025	-0.025	0.000	0.000	0.000	0.000
20	A	14	MET	0	-0.075	-0.045	23.127	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	15	ASP	-1	-0.931	-0.943	23.493	-0.148	-0.148	0.000	0.000	0.000	0.000
22	A	16	ASP	-1	-1.001	-1.002	20.415	-0.345	-0.345	0.000	0.000	0.000	0.000
23	A	17	ARG	1	0.749	0.849	22.975	0.234	0.234	0.000	0.000	0.000	0.000
24	A	18	GLY	0	0.012	0.026	26.703	0.011	0.011	0.000	0.000	0.000	0.000
25	A	19	PRO	0	0.002	-0.007	29.207	0.005	0.005	0.000	0.000	0.000	0.000
26	A	20	LEU	0	-0.045	-0.035	30.565	0.011	0.011	0.000	0.000	0.000	0.000
27	A	21	CYS	0	-0.028	0.000	30.774	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	22	VAL	0	-0.006	0.002	32.516	0.005	0.005	0.000	0.000	0.000	0.000
29	A	23	GLY	0	0.007	0.009	34.093	0.002	0.002	0.000	0.000	0.000	0.000
30	A	24	ILE	0	0.017	0.000	32.484	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	25	ASP	-1	-0.822	-0.913	36.844	-0.024	-0.024	0.000	0.000	0.000	0.000
32	A	26	PRO	0	0.020	0.035	39.356	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	27	HIS	0	0.010	-0.004	42.356	0.005	0.005	0.000	0.000	0.000	0.000
34	A	28	ALA	0	0.069	0.016	45.618	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	29	SER	0	-0.043	-0.007	48.845	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	30	LEU	0	0.034	0.009	42.955	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	31	LEU	0	-0.052	-0.006	43.688	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	32	ALA	0	0.031	0.025	46.939	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	33	ASP	-1	-0.882	-0.945	48.248	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	34	TRP	0	-0.101	-0.051	39.743	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	35	GLY	0	-0.011	-0.005	47.364	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	36	LEU	0	-0.103	-0.049	43.928	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	37	SER	0	-0.013	-0.030	48.359	0.001	0.001	0.000	0.000	0.000	0.000
44	A	38	ASP	-1	-0.802	-0.914	48.075	-0.019	-0.019	0.000	0.000	0.000	0.000
45	A	39	ASP	-1	-0.863	-0.923	47.692	-0.025	-0.025	0.000	0.000	0.000	0.000
46	A	40	VAL	0	0.007	-0.001	42.463	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	41	ALA	0	0.022	0.014	43.072	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	42	GLY	0	0.037	0.030	43.592	-0.006	-0.006	0.000	0.000	0.000	0.000
49	A	43	LEU	0	-0.032	-0.020	40.348	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	44	GLU	-1	-0.921	-0.971	38.390	-0.051	-0.051	0.000	0.000	0.000	0.000
51	A	45	ARG	1	0.862	0.936	38.073	0.077	0.077	0.000	0.000	0.000	0.000
52	A	46	PHE	0	0.017	0.002	39.327	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	47	SER	0	0.003	-0.014	36.030	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	48	ARG	1	0.881	0.936	34.906	0.094	0.094	0.000	0.000	0.000	0.000
55	A	49	THR	0	-0.014	-0.005	34.984	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	50	VAL	0	-0.008	0.007	34.299	-0.009	-0.009	0.000	0.000	0.000	0.000
57	A	51	VAL	0	0.025	0.013	29.716	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	52	GLU	-1	-0.842	-0.909	31.130	-0.132	-0.132	0.000	0.000	0.000	0.000
59	A	53	ALA	0	-0.068	-0.028	32.426	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	54	LEU	0	-0.007	-0.024	32.220	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	55	GLY	0	0.012	0.020	28.761	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	56	GLU	-1	-0.970	-0.980	25.652	-0.274	-0.274	0.000	0.000	0.000	0.000
63	A	57	HIS	0	-0.057	-0.038	26.526	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	58	VAL	0	0.013	0.015	28.964	0.003	0.003	0.000	0.000	0.000	0.000
65	A	59	ALA	0	0.028	0.031	26.115	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	60	VAL	0	-0.005	-0.001	26.009	0.003	0.003	0.000	0.000	0.000	0.000
67	A	61	PHE	0	0.032	0.018	28.470	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	62	LYS	1	0.854	0.905	30.563	0.025	0.025	0.000	0.000	0.000	0.000
69	A	63	PRO	0	-0.007	0.020	31.953	0.000	0.000	0.000	0.000	0.000	0.000
70	A	64	GLN	0	-0.031	-0.001	34.990	0.013	0.013	0.000	0.000	0.000	0.000
71	A	65	SER	0	0.045	-0.014	36.789	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	66	ALA	0	0.023	0.011	38.260	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	67	PHE	0	-0.059	-0.038	41.213	0.000	0.000	0.000	0.000	0.000	0.000
74	A	68	PHE	0	0.044	0.013	36.913	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	69	GLU	-1	-0.808	-0.885	39.894	0.027	0.027	0.000	0.000	0.000	0.000
76	A	70	ARG	1	0.768	0.901	42.198	0.017	0.017	0.000	0.000	0.000	0.000
77	A	71	PHE	0	-0.029	-0.016	43.615	0.000	0.000	0.000	0.000	0.000	0.000
78	A	72	GLY	0	0.004	0.002	44.014	0.000	0.000	0.000	0.000	0.000	0.000
79	A	73	SER	0	0.012	-0.007	40.631	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	74	ARG	1	0.989	0.987	39.855	0.011	0.011	0.000	0.000	0.000	0.000
81	A	75	GLY	0	0.029	0.019	40.203	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	76	VAL	0	0.022	0.002	36.023	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	77	ALA	0	0.041	0.034	35.787	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	78	VAL	0	-0.082	-0.042	35.073	-0.008	-0.008	0.000	0.000	0.000	0.000
85	A	79	LEU	0	0.015	0.022	33.703	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	80	GLU	-1	-0.872	-0.949	31.504	0.008	0.008	0.000	0.000	0.000	0.000
87	A	81	LYS	1	0.875	0.942	30.225	0.042	0.042	0.000	0.000	0.000	0.000
88	A	82	THR	0	-0.001	-0.004	30.334	-0.014	-0.014	0.000	0.000	0.000	0.000
89	A	83	VAL	0	0.010	0.011	27.347	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	84	ALA	0	0.001	0.003	26.030	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	85	GLU	-1	-0.959	-0.988	25.536	-0.116	-0.116	0.000	0.000	0.000	0.000
92	A	86	ALA	0	-0.006	-0.013	26.541	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	87	ARG	1	0.868	0.916	19.973	0.040	0.040	0.000	0.000	0.000	0.000
94	A	88	ALA	0	-0.069	-0.023	21.895	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	89	ALA	0	-0.026	0.002	22.205	-0.037	-0.037	0.000	0.000	0.000	0.000
96	A	90	GLY	0	0.013	0.003	21.281	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	91	ALA	0	-0.029	0.005	22.169	0.002	0.002	0.000	0.000	0.000	0.000
98	A	92	LEU	0	-0.023	-0.001	21.393	0.014	0.014	0.000	0.000	0.000	0.000
99	A	93	VAL	0	-0.014	-0.022	24.860	0.001	0.001	0.000	0.000	0.000	0.000
100	A	94	VAL	0	0.007	0.002	27.387	0.017	0.017	0.000	0.000	0.000	0.000
101	A	95	MET	0	0.027	0.010	29.899	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	96	ASP	-1	-0.774	-0.873	32.070	0.021	0.021	0.000	0.000	0.000	0.000
103	A	97	ALA	0	0.045	0.004	35.239	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	98	LYS	1	0.804	0.903	36.760	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	99	ARG	1	0.850	0.940	35.645	-0.042	-0.042	0.000	0.000	0.000	0.000
106	A	100	GLY	0	0.059	0.009	37.281	0.003	0.003	0.000	0.000	0.000	0.000
107	A	101	ASP	-1	-0.857	-0.932	38.068	0.080	0.080	0.000	0.000	0.000	0.000
108	A	102	ILE	0	0.015	-0.004	38.450	0.007	0.007	0.000	0.000	0.000	0.000
109	A	103	GLY	0	-0.016	-0.005	36.633	0.000	0.000	0.000	0.000	0.000	0.000
110	A	104	SER	0	0.017	-0.012	34.916	0.001	0.001	0.000	0.000	0.000	0.000
111	A	105	THR	0	0.036	0.031	35.482	0.003	0.003	0.000	0.000	0.000	0.000
112	A	106	MET	0	-0.023	0.009	33.513	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	107	ALA	0	0.005	-0.011	31.353	0.002	0.002	0.000	0.000	0.000	0.000
114	A	108	ALA	0	0.039	0.029	31.166	0.003	0.003	0.000	0.000	0.000	0.000
115	A	109	TYR	0	0.017	-0.010	32.608	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	110	ALA	0	0.002	0.007	28.603	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	111	GLU	-1	-0.980	-0.985	28.048	0.149	0.149	0.000	0.000	0.000	0.000
118	A	112	ALA	0	-0.016	-0.001	28.431	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	113	PHE	0	0.002	0.016	29.080	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	114	LEU	0	-0.007	0.002	25.565	-0.012	-0.012	0.000	0.000	0.000	0.000
121	A	115	ARG	1	0.955	0.998	22.696	-0.180	-0.180	0.000	0.000	0.000	0.000
122	A	116	LYS	1	0.951	0.964	15.784	-0.243	-0.243	0.000	0.000	0.000	0.000
123	A	117	ASP	-1	-0.922	-0.951	21.720	0.141	0.141	0.000	0.000	0.000	0.000
124	A	118	SER	0	-0.017	-0.028	23.688	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	119	PRO	0	-0.019	-0.004	26.452	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	120	LEU	0	-0.025	-0.022	28.826	-0.017	-0.017	0.000	0.000	0.000	0.000
127	A	121	PHE	0	-0.055	-0.004	20.590	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	122	SER	0	-0.020	-0.026	26.136	-0.029	-0.029	0.000	0.000	0.000	0.000
129	A	123	ASP	-1	-0.779	-0.858	22.085	-0.030	-0.030	0.000	0.000	0.000	0.000
130	A	124	ALA	0	0.041	0.024	24.562	0.019	0.019	0.000	0.000	0.000	0.000
131	A	125	LEU	0	-0.005	0.013	27.543	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	126	THR	0	-0.018	-0.013	30.871	0.008	0.008	0.000	0.000	0.000	0.000
133	A	127	VAL	0	-0.001	-0.003	33.219	0.002	0.002	0.000	0.000	0.000	0.000
134	A	128	SER	0	0.009	-0.007	35.938	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	129	PRO	0	0.047	0.017	38.474	0.006	0.006	0.000	0.000	0.000	0.000
136	A	130	TYR	0	-0.001	0.000	40.018	0.003	0.003	0.000	0.000	0.000	0.000
137	A	131	LEU	0	-0.002	0.010	41.227	0.000	0.000	0.000	0.000	0.000	0.000
138	A	132	GLY	0	0.001	0.006	41.335	0.005	0.005	0.000	0.000	0.000	0.000
139	A	133	TYR	0	0.021	-0.011	31.907	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	134	GLY	0	0.006	0.011	36.059	0.007	0.007	0.000	0.000	0.000	0.000
141	A	135	SER	0	-0.088	-0.064	36.083	0.009	0.009	0.000	0.000	0.000	0.000
142	A	136	LEU	0	0.034	0.007	33.525	0.002	0.002	0.000	0.000	0.000	0.000
143	A	137	ARG	1	0.948	0.985	31.190	-0.190	-0.190	0.000	0.000	0.000	0.000
144	A	138	PRO	0	-0.006	0.000	30.133	0.013	0.013	0.000	0.000	0.000	0.000
145	A	139	ALA	0	0.019	0.008	28.878	0.010	0.010	0.000	0.000	0.000	0.000
146	A	140	VAL	0	0.005	0.006	27.624	0.004	0.004	0.000	0.000	0.000	0.000
147	A	141	GLU	-1	-0.932	-0.982	25.789	0.257	0.257	0.000	0.000	0.000	0.000
148	A	142	LEU	0	0.007	0.008	23.263	0.022	0.022	0.000	0.000	0.000	0.000
149	A	143	ALA	0	0.007	-0.002	23.128	0.008	0.008	0.000	0.000	0.000	0.000
150	A	144	ARG	1	0.838	0.898	21.799	-0.248	-0.248	0.000	0.000	0.000	0.000
151	A	145	GLU	-1	-0.997	-0.983	19.488	0.397	0.397	0.000	0.000	0.000	0.000
152	A	146	SER	0	-0.069	-0.055	18.260	0.047	0.047	0.000	0.000	0.000	0.000
153	A	147	GLY	0	0.027	0.028	18.333	-0.030	-0.030	0.000	0.000	0.000	0.000
154	A	148	ALA	0	-0.053	-0.015	19.245	-0.056	-0.056	0.000	0.000	0.000	0.000
155	A	149	GLY	0	0.042	0.003	22.872	0.022	0.022	0.000	0.000	0.000	0.000
156	A	150	LEU	0	-0.067	-0.028	25.935	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	151	PHE	0	-0.015	-0.004	29.297	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	152	VAL	0	0.009	0.003	32.779	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	153	LEU	0	-0.058	-0.043	35.626	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	154	ALA	0	-0.012	0.002	38.926	0.006	0.006	0.000	0.000	0.000	0.000
161	A	155	LEU	0	0.032	0.025	40.713	0.000	0.000	0.000	0.000	0.000	0.000
162	A	156	THR	0	-0.041	-0.042	42.432	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	157	SER	0	0.010	0.002	44.653	0.001	0.001	0.000	0.000	0.000	0.000
164	A	158	ASN	0	-0.045	0.001	47.267	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	159	PRO	0	0.028	-0.004	49.365	0.002	0.002	0.000	0.000	0.000	0.000
166	A	160	GLU	-1	-0.839	-0.924	51.650	0.013	0.013	0.000	0.000	0.000	0.000
167	A	161	GLY	0	-0.038	-0.002	48.413	0.003	0.003	0.000	0.000	0.000	0.000
168	A	162	GLY	0	0.063	0.018	48.615	0.003	0.003	0.000	0.000	0.000	0.000
169	A	163	GLU	-1	-1.005	-0.986	50.658	0.031	0.031	0.000	0.000	0.000	0.000
170	A	164	VAL	0	-0.014	-0.018	47.071	0.003	0.003	0.000	0.000	0.000	0.000
171	A	165	GLN	0	-0.007	-0.012	44.908	0.001	0.001	0.000	0.000	0.000	0.000
172	A	166	HIS	0	0.059	0.029	47.293	0.002	0.002	0.000	0.000	0.000	0.000
173	A	167	ALA	0	-0.035	0.004	50.031	0.000	0.000	0.000	0.000	0.000	0.000
174	A	168	VAL	0	0.016	-0.002	49.520	0.003	0.003	0.000	0.000	0.000	0.000
175	A	169	ARG	1	0.926	0.967	45.498	-0.074	-0.074	0.000	0.000	0.000	0.000
176	A	170	THR	0	-0.012	-0.026	49.840	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	171	ASP	-1	-0.865	-0.914	45.758	0.071	0.071	0.000	0.000	0.000	0.000
178	A	172	GLY	0	0.000	0.004	49.440	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	173	ARG	1	0.862	0.929	41.098	-0.082	-0.082	0.000	0.000	0.000	0.000
180	A	174	ASP	-1	-0.722	-0.831	46.408	0.043	0.043	0.000	0.000	0.000	0.000
181	A	175	VAL	0	-0.019	-0.010	44.252	0.006	0.006	0.000	0.000	0.000	0.000
182	A	176	ALA	0	0.034	0.022	42.795	0.005	0.005	0.000	0.000	0.000	0.000
183	A	177	ALA	0	0.046	0.013	41.553	0.003	0.003	0.000	0.000	0.000	0.000
184	A	178	THR	0	-0.119	-0.058	41.296	0.007	0.007	0.000	0.000	0.000	0.000
185	A	179	MET	0	-0.053	-0.030	38.553	0.012	0.012	0.000	0.000	0.000	0.000
186	A	180	LEU	0	0.016	0.017	37.113	0.006	0.006	0.000	0.000	0.000	0.000
187	A	181	ALA	0	0.023	0.007	36.406	0.005	0.005	0.000	0.000	0.000	0.000
188	A	182	HIS	0	-0.048	-0.030	35.534	0.013	0.013	0.000	0.000	0.000	0.000
189	A	183	LEU	0	-0.011	-0.001	32.201	0.012	0.012	0.000	0.000	0.000	0.000
190	A	184	ALA	0	0.035	0.021	31.637	0.008	0.008	0.000	0.000	0.000	0.000
191	A	185	ALA	0	-0.074	-0.036	31.719	0.010	0.010	0.000	0.000	0.000	0.000
192	A	186	GLU	-1	-0.865	-0.899	28.317	0.202	0.202	0.000	0.000	0.000	0.000
193	A	187	ASN	0	-0.002	-0.013	27.171	0.033	0.033	0.000	0.000	0.000	0.000
194	A	188	ALA	0	0.012	0.010	27.261	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	189	GLY	0	-0.038	-0.025	25.934	0.022	0.022	0.000	0.000	0.000	0.000
196	A	190	GLU	-1	-0.987	-0.973	21.578	0.291	0.291	0.000	0.000	0.000	0.000
197	A	191	GLU	-1	-0.909	-0.936	21.153	0.058	0.058	0.000	0.000	0.000	0.000
198	A	192	PRO	0	-0.088	-0.046	20.392	0.020	0.020	0.000	0.000	0.000	0.000
199	A	193	LEU	0	0.007	0.000	23.342	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	194	GLY	0	0.037	0.031	23.776	0.017	0.017	0.000	0.000	0.000	0.000
201	A	195	SER	0	-0.050	-0.044	22.770	-0.028	-0.028	0.000	0.000	0.000	0.000
202	A	196	PHE	0	-0.025	-0.015	25.127	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	197	GLY	0	0.111	0.061	28.892	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	198	ALA	0	-0.003	0.003	31.565	0.007	0.007	0.000	0.000	0.000	0.000
205	A	199	VAL	0	-0.081	-0.039	35.289	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	200	VAL	0	0.052	0.016	37.558	0.005	0.005	0.000	0.000	0.000	0.000
207	A	201	GLY	0	-0.023	-0.021	39.874	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	202	ALA	0	0.037	0.010	40.814	0.001	0.001	0.000	0.000	0.000	0.000
209	A	203	THR	0	-0.016	-0.010	42.583	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	204	LEU	0	-0.035	-0.005	44.386	0.000	0.000	0.000	0.000	0.000	0.000
211	A	205	GLY	0	0.006	0.000	47.074	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	206	ASP	-1	-0.923	-0.958	48.494	0.013	0.013	0.000	0.000	0.000	0.000
213	A	207	LEU	0	0.045	0.007	42.089	0.004	0.004	0.000	0.000	0.000	0.000
214	A	208	SER	0	-0.037	-0.008	44.509	0.003	0.003	0.000	0.000	0.000	0.000
215	A	209	SER	0	-0.048	-0.017	46.455	0.002	0.002	0.000	0.000	0.000	0.000
216	A	210	TYR	0	-0.116	-0.092	42.601	0.004	0.004	0.000	0.000	0.000	0.000
217	A	211	ASP	-1	-0.879	-0.936	39.088	0.044	0.044	0.000	0.000	0.000	0.000
218	A	212	LEU	0	-0.017	-0.028	37.892	0.005	0.005	0.000	0.000	0.000	0.000
219	A	213	ASP	-1	-0.972	-0.957	34.222	0.042	0.042	0.000	0.000	0.000	0.000
220	A	214	ILE	0	-0.040	-0.035	32.755	0.009	0.009	0.000	0.000	0.000	0.000
221	A	215	ASN	0	-0.032	-0.037	26.462	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	216	GLY	0	0.065	0.028	28.528	0.015	0.015	0.000	0.000	0.000	0.000
223	A	217	PRO	0	-0.019	0.007	27.941	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	218	LEU	0	-0.001	-0.004	30.527	0.010	0.010	0.000	0.000	0.000	0.000
225	A	219	LEU	0	-0.036	-0.006	33.044	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	220	ALA	0	0.048	0.019	34.714	0.006	0.006	0.000	0.000	0.000	0.000
227	A	221	PRO	0	-0.038	-0.031	37.895	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	222	GLY	0	-0.006	-0.006	39.954	0.002	0.002	0.000	0.000	0.000	0.000
229	A	223	ILE	0	0.030	0.027	38.199	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	224	GLY	0	-0.062	-0.039	41.543	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	225	ALA	0	-0.077	-0.026	44.207	0.000	0.000	0.000	0.000	0.000	0.000
232	A	226	GLN	0	-0.005	-0.025	47.048	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	227	GLY	0	0.033	0.027	48.466	0.003	0.003	0.000	0.000	0.000	0.000
234	A	228	ALA	0	0.005	0.011	43.329	0.002	0.002	0.000	0.000	0.000	0.000
235	A	229	ALA	0	-0.009	-0.002	43.306	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	230	PRO	0	0.039	-0.001	39.674	0.003	0.003	0.000	0.000	0.000	0.000
237	A	231	ALA	0	-0.011	-0.014	41.035	0.001	0.001	0.000	0.000	0.000	0.000
238	A	232	ASP	-1	-0.841	-0.908	43.259	-0.037	-0.037	0.000	0.000	0.000	0.000
239	A	233	LEU	0	-0.026	-0.017	38.168	0.005	0.005	0.000	0.000	0.000	0.000
240	A	234	PRO	0	0.024	0.007	39.079	0.006	0.006	0.000	0.000	0.000	0.000
241	A	235	GLY	0	-0.026	-0.006	40.856	0.005	0.005	0.000	0.000	0.000	0.000
242	A	236	VAL	0	-0.041	-0.004	42.608	0.004	0.004	0.000	0.000	0.000	0.000
243	A	237	PHE	0	0.018	-0.012	38.510	0.005	0.005	0.000	0.000	0.000	0.000
244	A	238	GLY	0	0.024	0.031	39.730	0.006	0.006	0.000	0.000	0.000	0.000
245	A	239	ALA	0	0.027	-0.007	36.913	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	240	ALA	0	0.008	0.011	35.207	-0.004	-0.004	0.000	0.000	0.000	0.000
247	A	241	VAL	0	0.012	0.004	34.889	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	242	ARG	1	0.910	0.950	30.993	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	243	ASN	0	0.011	0.014	30.160	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	244	VAL	0	-0.020	0.004	31.509	0.007	0.007	0.000	0.000	0.000	0.000
251	A	245	VAL	0	0.010	0.009	29.815	-0.011	-0.011	0.000	0.000	0.000	0.000
252	A	246	PRO	0	0.021	0.007	32.440	0.009	0.009	0.000	0.000	0.000	0.000
253	A	247	ASN	0	0.041	0.010	34.910	-0.010	-0.010	0.000	0.000	0.000	0.000
254	A	248	VAL	0	-0.010	0.001	36.506	0.005	0.005	0.000	0.000	0.000	0.000
255	A	249	SER	0	-0.030	-0.047	38.035	-0.003	-0.003	0.000	0.000	0.000	0.000
256	A	250	ARG	1	0.945	0.965	40.533	0.036	0.036	0.000	0.000	0.000	0.000
257	A	251	GLY	0	-0.008	-0.002	42.758	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	252	VAL	0	0.039	0.020	37.145	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	253	LEU	0	0.039	0.007	38.028	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	254	ARG	1	0.905	0.949	41.463	0.060	0.060	0.000	0.000	0.000	0.000
261	A	255	HIS	0	-0.056	-0.026	42.249	0.001	0.001	0.000	0.000	0.000	0.000
262	A	256	GLY	0	0.005	0.028	42.406	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	257	PRO	0	-0.015	-0.018	42.461	0.004	0.004	0.000	0.000	0.000	0.000
264	A	258	ASP	-1	-0.869	-0.929	41.881	-0.105	-0.105	0.000	0.000	0.000	0.000
265	A	259	VAL	0	0.079	0.019	37.355	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	260	ARG	1	0.949	0.973	38.144	0.121	0.121	0.000	0.000	0.000	0.000
267	A	261	ALA	0	-0.008	0.012	39.797	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	262	LEU	0	-0.035	-0.014	37.679	0.002	0.002	0.000	0.000	0.000	0.000
269	A	263	ARG	1	0.913	0.954	31.682	0.184	0.184	0.000	0.000	0.000	0.000
270	A	264	THR	0	-0.024	-0.009	36.454	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	265	ALA	0	-0.072	-0.034	38.968	0.002	0.002	0.000	0.000	0.000	0.000
272	A	266	ALA	0	0.029	0.006	34.423	0.004	0.004	0.000	0.000	0.000	0.000
273	A	267	ASP	-1	-0.809	-0.894	33.500	-0.160	-0.160	0.000	0.000	0.000	0.000
274	A	268	ARG	1	0.899	0.956	35.417	0.085	0.085	0.000	0.000	0.000	0.000
275	A	269	PHE	0	-0.029	-0.024	37.483	0.006	0.006	0.000	0.000	0.000	0.000
276	A	270	ALA	0	0.047	0.032	32.470	0.004	0.004	0.000	0.000	0.000	0.000
277	A	271	GLU	-1	-0.818	-0.908	34.478	-0.138	-0.138	0.000	0.000	0.000	0.000
278	A	272	GLU	-1	-0.944	-0.986	35.809	-0.077	-0.077	0.000	0.000	0.000	0.000
279	A	273	ILE	0	-0.018	-0.009	34.943	0.007	0.007	0.000	0.000	0.000	0.000
280	A	274	ARG	1	0.873	0.939	31.571	0.141	0.141	0.000	0.000	0.000	0.000
281	A	275	ALA	0	-0.039	-0.025	34.415	0.002	0.002	0.000	0.000	0.000	0.000
282	A	276	ALA	0	-0.032	-0.015	37.425	0.004	0.004	0.000	0.000	0.000	0.000
283	A	277	VAL	0	-0.020	-0.017	33.433	0.006	0.006	0.000	0.000	0.000	0.000
284	A	278	ALA	0	-0.064	-0.017	34.645	0.002	0.002	0.000	0.000	0.000	0.000
285	A	279	ALA	0	-0.060	-0.017	35.931	0.003	0.003	0.000	0.000	0.000	0.000

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