FMO DATABASE

FMODB ID: 767QK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3599830.15507
FMO2-HF: Nuclear repulsion	3496679.695496
FMO2-HF: Total energy	-103150.459574
FMO2-MP2: Total energy	-103454.324594

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.
-1.291	0.092	-0.021	-0.624	-0.738	0

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 : -0.023

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].
3	A	-3	TYR	0	0.093	0.046	3.817	-1.169	0.214	-0.021	-0.624	-0.738
4	A	-2	PHE	0	0.018	0.000	6.395	0.676	0.676	0.000	0.000	0.000
5	A	-1	GLN	0	0.032	0.025	9.777	-0.093	-0.093	0.000	0.000	0.000
6	A	0	GLY	0	-0.023	-0.021	12.592	-0.048	-0.048	0.000	0.000	0.000
7	A	1	MET	0	-0.051	-0.006	5.881	0.028	0.028	0.000	0.000	0.000
8	A	2	SER	0	0.030	0.017	10.889	-0.064	-0.064	0.000	0.000	0.000
9	A	3	LEU	0	-0.028	-0.007	12.676	-0.109	-0.109	0.000	0.000	0.000
10	A	4	GLU	-1	-0.779	-0.855	13.922	-0.244	-0.244	0.000	0.000	0.000
11	A	5	PRO	0	0.059	0.018	15.396	-0.015	-0.015	0.000	0.000	0.000
12	A	6	PHE	0	0.048	0.027	18.850	-0.049	-0.049	0.000	0.000	0.000
13	A	7	GLY	0	0.027	0.023	21.749	-0.032	-0.032	0.000	0.000	0.000
14	A	8	ALA	0	0.031	0.011	18.444	-0.024	-0.024	0.000	0.000	0.000
15	A	9	ARG	1	0.753	0.853	16.732	0.117	0.117	0.000	0.000	0.000
16	A	10	LEU	0	-0.013	-0.015	19.757	-0.033	-0.033	0.000	0.000	0.000
17	A	11	SER	0	0.008	0.005	22.443	-0.004	-0.004	0.000	0.000	0.000
18	A	12	ARG	1	0.811	0.866	15.996	0.402	0.402	0.000	0.000	0.000
19	A	13	ALA	0	0.017	0.015	21.337	-0.020	-0.020	0.000	0.000	0.000
20	A	14	MET	0	-0.068	-0.042	23.075	0.003	0.003	0.000	0.000	0.000
21	A	15	ASP	-1	-0.927	-0.945	23.495	-0.229	-0.229	0.000	0.000	0.000
22	A	16	ASP	-1	-0.990	-0.993	20.378	-0.474	-0.474	0.000	0.000	0.000
23	A	17	ARG	1	0.743	0.847	23.521	0.329	0.329	0.000	0.000	0.000
24	A	18	GLY	0	0.008	0.024	26.679	0.017	0.017	0.000	0.000	0.000
25	A	19	PRO	0	0.003	-0.007	29.161	0.002	0.002	0.000	0.000	0.000
26	A	20	LEU	0	-0.051	-0.036	30.512	0.017	0.017	0.000	0.000	0.000
27	A	21	CYS	0	-0.031	-0.004	30.731	-0.010	-0.010	0.000	0.000	0.000
28	A	22	VAL	0	-0.002	0.005	32.470	0.010	0.010	0.000	0.000	0.000
29	A	23	GLY	0	0.003	0.003	34.064	0.000	0.000	0.000	0.000	0.000
30	A	24	ILE	0	0.021	0.005	32.430	-0.005	-0.005	0.000	0.000	0.000
31	A	25	ASP	-1	-0.798	-0.907	36.827	-0.065	-0.065	0.000	0.000	0.000
32	A	26	PRO	0	0.033	0.047	39.361	0.001	0.001	0.000	0.000	0.000
33	A	27	HIS	0	0.008	-0.001	42.348	0.007	0.007	0.000	0.000	0.000
34	A	28	ALA	0	0.073	0.020	45.602	-0.003	-0.003	0.000	0.000	0.000
35	A	29	SER	0	-0.022	-0.001	48.837	-0.001	-0.001	0.000	0.000	0.000
36	A	30	LEU	0	-0.007	-0.005	43.001	-0.002	-0.002	0.000	0.000	0.000
37	A	31	LEU	0	-0.043	-0.003	43.610	-0.004	-0.004	0.000	0.000	0.000
38	A	32	ALA	0	0.028	0.023	46.945	-0.002	-0.002	0.000	0.000	0.000
39	A	33	ASP	-1	-0.825	-0.900	48.157	-0.067	-0.067	0.000	0.000	0.000
40	A	34	TRP	0	-0.100	-0.053	39.661	-0.006	-0.006	0.000	0.000	0.000
41	A	35	GLY	0	-0.012	0.000	47.382	-0.003	-0.003	0.000	0.000	0.000
42	A	36	LEU	0	-0.096	-0.047	43.941	-0.001	-0.001	0.000	0.000	0.000
43	A	37	SER	0	-0.017	-0.033	48.384	0.002	0.002	0.000	0.000	0.000
44	A	38	ASP	-1	-0.782	-0.891	48.092	-0.048	-0.048	0.000	0.000	0.000
45	A	39	ASP	-1	-0.844	-0.916	47.690	-0.050	-0.050	0.000	0.000	0.000
46	A	40	VAL	0	0.009	0.011	42.510	-0.003	-0.003	0.000	0.000	0.000
47	A	41	ALA	0	0.008	-0.001	43.097	-0.005	-0.005	0.000	0.000	0.000
48	A	42	GLY	0	0.025	0.025	43.625	-0.006	-0.006	0.000	0.000	0.000
49	A	43	LEU	0	-0.023	-0.016	40.431	-0.006	-0.006	0.000	0.000	0.000
50	A	44	GLU	-1	-0.844	-0.912	38.340	-0.088	-0.088	0.000	0.000	0.000
51	A	45	ARG	1	0.830	0.890	37.712	0.116	0.116	0.000	0.000	0.000
52	A	46	PHE	0	0.027	0.006	39.447	-0.009	-0.009	0.000	0.000	0.000
53	A	47	SER	0	-0.001	-0.024	36.040	-0.006	-0.006	0.000	0.000	0.000
54	A	48	ARG	1	0.864	0.926	34.801	0.138	0.138	0.000	0.000	0.000
55	A	49	THR	0	-0.023	0.001	35.020	-0.012	-0.012	0.000	0.000	0.000
56	A	50	VAL	0	-0.009	0.009	34.276	-0.009	-0.009	0.000	0.000	0.000
57	A	51	VAL	0	0.024	0.013	29.702	-0.010	-0.010	0.000	0.000	0.000
58	A	52	GLU	-1	-0.800	-0.877	31.160	-0.177	-0.177	0.000	0.000	0.000
59	A	53	ALA	0	-0.061	-0.024	32.469	-0.012	-0.012	0.000	0.000	0.000
60	A	54	LEU	0	0.001	-0.019	32.235	-0.009	-0.009	0.000	0.000	0.000
61	A	55	GLY	0	0.020	0.025	28.784	-0.007	-0.007	0.000	0.000	0.000
62	A	56	GLU	-1	-0.966	-0.983	25.823	-0.343	-0.343	0.000	0.000	0.000
63	A	57	HIS	0	-0.059	-0.037	26.544	-0.021	-0.021	0.000	0.000	0.000
64	A	58	VAL	0	0.010	0.014	28.973	0.005	0.005	0.000	0.000	0.000
65	A	59	ALA	0	0.030	0.035	26.086	-0.015	-0.015	0.000	0.000	0.000
66	A	60	VAL	0	-0.005	-0.004	25.973	-0.003	-0.003	0.000	0.000	0.000
67	A	61	PHE	0	0.029	0.019	28.432	0.005	0.005	0.000	0.000	0.000
68	A	62	LYS	1	0.858	0.914	30.524	0.077	0.077	0.000	0.000	0.000
69	A	63	PRO	0	-0.010	0.021	31.914	0.005	0.005	0.000	0.000	0.000
70	A	64	GLN	0	-0.058	-0.021	34.961	0.012	0.012	0.000	0.000	0.000
71	A	65	SER	0	0.034	-0.021	36.707	-0.002	-0.002	0.000	0.000	0.000
72	A	66	ALA	0	0.037	0.016	38.225	0.000	0.000	0.000	0.000	0.000
73	A	67	PHE	0	-0.064	-0.042	41.060	0.002	0.002	0.000	0.000	0.000
74	A	68	PHE	0	0.052	0.016	36.900	-0.002	-0.002	0.000	0.000	0.000
75	A	69	GLU	-1	-0.796	-0.858	39.948	-0.009	-0.009	0.000	0.000	0.000
76	A	70	ARG	1	0.752	0.876	42.209	0.049	0.049	0.000	0.000	0.000
77	A	71	PHE	0	-0.030	-0.016	43.614	0.001	0.001	0.000	0.000	0.000
78	A	72	GLY	0	0.005	0.005	44.049	0.000	0.000	0.000	0.000	0.000
79	A	73	SER	0	0.016	-0.005	40.666	-0.005	-0.005	0.000	0.000	0.000
80	A	74	ARG	1	0.990	0.990	39.890	0.039	0.039	0.000	0.000	0.000
81	A	75	GLY	0	0.028	0.016	40.219	-0.007	-0.007	0.000	0.000	0.000
82	A	76	VAL	0	0.022	0.003	36.087	-0.006	-0.006	0.000	0.000	0.000
83	A	77	ALA	0	0.038	0.031	35.789	-0.004	-0.004	0.000	0.000	0.000
84	A	78	VAL	0	-0.078	-0.036	35.091	-0.009	-0.009	0.000	0.000	0.000
85	A	79	LEU	0	0.007	0.020	33.707	-0.011	-0.011	0.000	0.000	0.000
86	A	80	GLU	-1	-0.878	-0.953	31.505	-0.043	-0.043	0.000	0.000	0.000
87	A	81	LYS	1	0.810	0.901	30.236	0.080	0.080	0.000	0.000	0.000
88	A	82	THR	0	-0.005	-0.011	30.359	-0.016	-0.016	0.000	0.000	0.000
89	A	83	VAL	0	0.007	0.008	27.338	-0.018	-0.018	0.000	0.000	0.000
90	A	84	ALA	0	0.002	0.004	26.042	-0.019	-0.019	0.000	0.000	0.000
91	A	85	GLU	-1	-0.954	-0.986	25.560	-0.176	-0.176	0.000	0.000	0.000
92	A	86	ALA	0	-0.012	-0.017	26.570	-0.024	-0.024	0.000	0.000	0.000
93	A	87	ARG	1	0.858	0.899	20.507	0.140	0.140	0.000	0.000	0.000
94	A	88	ALA	0	-0.069	-0.022	21.927	-0.040	-0.040	0.000	0.000	0.000
95	A	89	ALA	0	-0.030	-0.003	22.246	-0.042	-0.042	0.000	0.000	0.000
96	A	90	GLY	0	0.018	0.009	21.285	-0.025	-0.025	0.000	0.000	0.000
97	A	91	ALA	0	-0.034	0.003	22.177	0.000	0.000	0.000	0.000	0.000
98	A	92	LEU	0	-0.011	0.003	21.303	0.010	0.010	0.000	0.000	0.000
99	A	93	VAL	0	-0.019	-0.023	24.824	0.010	0.010	0.000	0.000	0.000
100	A	94	VAL	0	0.008	0.003	27.337	0.014	0.014	0.000	0.000	0.000
101	A	95	MET	0	0.019	0.009	29.843	-0.003	-0.003	0.000	0.000	0.000
102	A	96	ASP	-1	-0.769	-0.870	32.010	-0.023	-0.023	0.000	0.000	0.000
103	A	97	ALA	0	0.027	-0.003	35.261	-0.002	-0.002	0.000	0.000	0.000
104	A	98	LYS	1	0.800	0.893	36.798	0.031	0.031	0.000	0.000	0.000
105	A	99	ARG	1	0.830	0.915	35.693	0.001	0.001	0.000	0.000	0.000
106	A	100	GLY	0	0.064	0.013	37.311	0.001	0.001	0.000	0.000	0.000
107	A	101	ASP	-1	-0.859	-0.932	38.084	0.052	0.052	0.000	0.000	0.000
108	A	102	ILE	0	0.019	-0.011	38.475	0.006	0.006	0.000	0.000	0.000
109	A	103	GLY	0	-0.006	0.007	36.654	0.001	0.001	0.000	0.000	0.000
110	A	104	SER	0	0.041	0.000	34.937	0.001	0.001	0.000	0.000	0.000
111	A	105	THR	0	-0.011	0.007	35.505	0.001	0.001	0.000	0.000	0.000
112	A	106	MET	0	-0.008	0.017	33.530	-0.009	-0.009	0.000	0.000	0.000
113	A	107	ALA	0	0.007	-0.008	31.365	-0.002	-0.002	0.000	0.000	0.000
114	A	108	ALA	0	0.017	0.020	31.192	0.000	0.000	0.000	0.000	0.000
115	A	109	TYR	0	0.011	-0.009	32.637	-0.011	-0.011	0.000	0.000	0.000
116	A	110	ALA	0	0.003	0.008	28.694	-0.011	-0.011	0.000	0.000	0.000
117	A	111	GLU	-1	-0.889	-0.931	28.065	0.108	0.108	0.000	0.000	0.000
118	A	112	ALA	0	-0.014	0.001	28.461	-0.008	-0.008	0.000	0.000	0.000
119	A	113	PHE	0	0.008	0.013	29.113	-0.013	-0.013	0.000	0.000	0.000
120	A	114	LEU	0	-0.010	0.001	25.597	-0.017	-0.017	0.000	0.000	0.000
121	A	115	ARG	1	0.818	0.889	22.754	-0.114	-0.114	0.000	0.000	0.000
122	A	116	LYS	1	0.908	0.930	15.882	-0.082	-0.082	0.000	0.000	0.000
123	A	117	ASP	-1	-0.887	-0.907	21.752	0.079	0.079	0.000	0.000	0.000
124	A	118	SER	0	-0.034	-0.039	23.719	-0.007	-0.007	0.000	0.000	0.000
125	A	119	PRO	0	-0.014	-0.006	26.486	-0.018	-0.018	0.000	0.000	0.000
126	A	120	LEU	0	-0.015	-0.011	28.861	-0.016	-0.016	0.000	0.000	0.000
127	A	121	PHE	0	-0.051	0.002	20.411	-0.007	-0.007	0.000	0.000	0.000
128	A	122	SER	0	-0.018	-0.025	26.111	-0.029	-0.029	0.000	0.000	0.000
129	A	123	ASP	-1	-0.770	-0.833	21.969	-0.154	-0.154	0.000	0.000	0.000
130	A	124	ALA	0	0.034	0.021	24.502	0.016	0.016	0.000	0.000	0.000
131	A	125	LEU	0	-0.010	0.011	27.570	-0.008	-0.008	0.000	0.000	0.000
132	A	126	THR	0	-0.013	-0.014	30.905	0.008	0.008	0.000	0.000	0.000
133	A	127	VAL	0	-0.008	-0.008	33.263	0.003	0.003	0.000	0.000	0.000
134	A	128	SER	0	0.020	0.004	35.969	-0.003	-0.003	0.000	0.000	0.000
135	A	129	PRO	0	0.044	0.013	38.498	0.006	0.006	0.000	0.000	0.000
136	A	130	TYR	0	-0.010	-0.006	40.045	0.004	0.004	0.000	0.000	0.000
137	A	131	LEU	0	-0.005	0.010	41.267	0.002	0.002	0.000	0.000	0.000
138	A	132	GLY	0	0.005	0.009	41.358	0.006	0.006	0.000	0.000	0.000
139	A	133	TYR	0	0.025	-0.015	31.766	-0.004	-0.004	0.000	0.000	0.000
140	A	134	GLY	0	0.001	0.008	36.082	0.005	0.005	0.000	0.000	0.000
141	A	135	SER	0	-0.083	-0.057	36.104	0.008	0.008	0.000	0.000	0.000
142	A	136	LEU	0	0.025	-0.002	33.618	0.002	0.002	0.000	0.000	0.000
143	A	137	ARG	1	0.860	0.923	31.096	-0.163	-0.163	0.000	0.000	0.000
144	A	138	PRO	0	-0.006	0.000	30.154	0.010	0.010	0.000	0.000	0.000
145	A	139	ALA	0	0.010	0.001	28.901	0.007	0.007	0.000	0.000	0.000
146	A	140	VAL	0	0.003	0.006	27.694	-0.002	-0.002	0.000	0.000	0.000
147	A	141	GLU	-1	-0.846	-0.917	25.808	0.195	0.195	0.000	0.000	0.000
148	A	142	LEU	0	0.015	0.013	23.525	0.015	0.015	0.000	0.000	0.000
149	A	143	ALA	0	0.001	-0.003	23.155	0.000	0.000	0.000	0.000	0.000
150	A	144	ARG	1	0.788	0.864	21.878	-0.175	-0.175	0.000	0.000	0.000
151	A	145	GLU	-1	-0.985	-0.978	19.519	0.303	0.303	0.000	0.000	0.000
152	A	146	SER	0	-0.067	-0.052	18.285	0.030	0.030	0.000	0.000	0.000
153	A	147	GLY	0	0.018	0.025	18.364	-0.044	-0.044	0.000	0.000	0.000
154	A	148	ALA	0	-0.058	-0.018	19.276	-0.057	-0.057	0.000	0.000	0.000
155	A	149	GLY	0	0.045	0.006	22.905	0.021	0.021	0.000	0.000	0.000
156	A	150	LEU	0	-0.062	-0.027	25.966	-0.001	-0.001	0.000	0.000	0.000
157	A	151	PHE	0	-0.021	-0.005	29.183	-0.005	-0.005	0.000	0.000	0.000
158	A	152	VAL	0	0.005	-0.001	32.810	0.001	0.001	0.000	0.000	0.000
159	A	153	LEU	0	-0.048	-0.032	35.656	-0.006	-0.006	0.000	0.000	0.000
160	A	154	ALA	0	-0.019	-0.005	38.919	0.007	0.007	0.000	0.000	0.000
161	A	155	LEU	0	0.030	0.027	40.742	0.002	0.002	0.000	0.000	0.000
162	A	156	THR	0	-0.045	-0.042	42.355	-0.005	-0.005	0.000	0.000	0.000
163	A	157	SER	0	0.026	0.006	44.559	0.002	0.002	0.000	0.000	0.000
164	A	158	ASN	0	-0.076	-0.022	47.179	-0.002	-0.002	0.000	0.000	0.000
165	A	159	PRO	0	0.024	-0.003	49.282	0.002	0.002	0.000	0.000	0.000
166	A	160	GLU	-1	-0.821	-0.911	51.703	-0.011	-0.011	0.000	0.000	0.000
167	A	161	GLY	0	-0.032	0.002	48.375	0.003	0.003	0.000	0.000	0.000
168	A	162	GLY	0	0.064	0.019	48.646	0.003	0.003	0.000	0.000	0.000
169	A	163	GLU	-1	-1.008	-0.990	50.688	0.011	0.011	0.000	0.000	0.000
170	A	164	VAL	0	-0.010	-0.018	47.199	0.003	0.003	0.000	0.000	0.000
171	A	165	GLN	0	0.000	-0.008	44.702	0.001	0.001	0.000	0.000	0.000
172	A	166	HIS	0	0.033	0.020	47.321	0.003	0.003	0.000	0.000	0.000
173	A	167	ALA	0	-0.036	0.005	50.066	0.001	0.001	0.000	0.000	0.000
174	A	168	VAL	0	0.001	-0.011	49.545	0.002	0.002	0.000	0.000	0.000
175	A	169	ARG	1	0.897	0.955	45.445	-0.050	-0.050	0.000	0.000	0.000
176	A	170	THR	0	-0.010	-0.025	49.861	-0.001	-0.001	0.000	0.000	0.000
177	A	171	ASP	-1	-0.856	-0.907	45.855	0.049	0.049	0.000	0.000	0.000
178	A	172	GLY	0	0.006	0.006	49.458	-0.001	-0.001	0.000	0.000	0.000
179	A	173	ARG	1	0.871	0.933	40.964	-0.055	-0.055	0.000	0.000	0.000
180	A	174	ASP	-1	-0.718	-0.831	46.346	0.017	0.017	0.000	0.000	0.000
181	A	175	VAL	0	-0.007	0.000	44.231	0.004	0.004	0.000	0.000	0.000
182	A	176	ALA	0	0.032	0.019	42.825	0.004	0.004	0.000	0.000	0.000
183	A	177	ALA	0	0.044	0.012	41.579	0.001	0.001	0.000	0.000	0.000
184	A	178	THR	0	-0.125	-0.070	41.319	0.007	0.007	0.000	0.000	0.000
185	A	179	MET	0	-0.044	-0.024	38.562	0.010	0.010	0.000	0.000	0.000
186	A	180	LEU	0	0.015	0.018	37.133	0.004	0.004	0.000	0.000	0.000
187	A	181	ALA	0	0.009	-0.001	36.430	0.003	0.003	0.000	0.000	0.000
188	A	182	HIS	0	-0.042	-0.025	35.631	0.012	0.012	0.000	0.000	0.000
189	A	183	LEU	0	-0.006	0.003	32.171	0.010	0.010	0.000	0.000	0.000
190	A	184	ALA	0	0.030	0.017	31.660	0.005	0.005	0.000	0.000	0.000
191	A	185	ALA	0	-0.075	-0.037	31.739	0.008	0.008	0.000	0.000	0.000
192	A	186	GLU	-1	-0.855	-0.889	28.348	0.143	0.143	0.000	0.000	0.000
193	A	187	ASN	0	-0.004	-0.011	27.195	0.020	0.020	0.000	0.000	0.000
194	A	188	ALA	0	0.012	0.009	27.331	-0.005	-0.005	0.000	0.000	0.000
195	A	189	GLY	0	-0.038	-0.026	26.316	0.020	0.020	0.000	0.000	0.000
196	A	190	GLU	-1	-0.942	-0.947	21.869	0.167	0.167	0.000	0.000	0.000
197	A	191	GLU	-1	-0.901	-0.929	21.648	-0.021	-0.021	0.000	0.000	0.000
198	A	192	PRO	0	-0.078	-0.045	20.358	0.005	0.005	0.000	0.000	0.000
199	A	193	LEU	0	0.011	-0.004	23.250	0.000	0.000	0.000	0.000	0.000
200	A	194	GLY	0	0.033	0.029	23.671	0.007	0.007	0.000	0.000	0.000
201	A	195	SER	0	-0.041	-0.038	22.790	-0.033	-0.033	0.000	0.000	0.000
202	A	196	PHE	0	-0.017	-0.011	24.982	-0.009	-0.009	0.000	0.000	0.000
203	A	197	GLY	0	0.107	0.060	28.919	0.000	0.000	0.000	0.000	0.000
204	A	198	ALA	0	-0.009	-0.002	31.594	0.010	0.010	0.000	0.000	0.000
205	A	199	VAL	0	-0.079	-0.038	35.271	-0.011	-0.011	0.000	0.000	0.000
206	A	200	VAL	0	0.052	0.015	37.460	0.007	0.007	0.000	0.000	0.000
207	A	201	GLY	0	-0.013	-0.015	39.780	-0.007	-0.007	0.000	0.000	0.000
208	A	202	ALA	0	0.029	0.007	40.754	0.002	0.002	0.000	0.000	0.000
209	A	203	THR	0	-0.029	-0.016	42.496	0.000	0.000	0.000	0.000	0.000
210	A	204	LEU	0	-0.027	0.002	44.467	0.002	0.002	0.000	0.000	0.000
211	A	205	GLY	0	-0.002	-0.002	46.975	-0.003	-0.003	0.000	0.000	0.000
212	A	206	ASP	-1	-0.891	-0.948	48.354	-0.013	-0.013	0.000	0.000	0.000
213	A	207	LEU	0	0.052	0.010	41.964	0.005	0.005	0.000	0.000	0.000
214	A	208	SER	0	0.000	0.007	44.385	0.001	0.001	0.000	0.000	0.000
215	A	209	SER	0	-0.100	-0.042	46.331	0.002	0.002	0.000	0.000	0.000
216	A	210	TYR	0	-0.106	-0.083	42.595	0.004	0.004	0.000	0.000	0.000
217	A	211	ASP	-1	-0.892	-0.942	39.355	0.007	0.007	0.000	0.000	0.000
218	A	212	LEU	0	-0.002	-0.018	37.790	0.003	0.003	0.000	0.000	0.000
219	A	213	ASP	-1	-0.864	-0.902	34.638	-0.020	-0.020	0.000	0.000	0.000
220	A	214	ILE	0	-0.035	-0.033	32.707	0.009	0.009	0.000	0.000	0.000
221	A	215	ASN	0	-0.037	-0.029	26.756	-0.007	-0.007	0.000	0.000	0.000
222	A	216	GLY	0	0.067	0.031	28.539	0.009	0.009	0.000	0.000	0.000
223	A	217	PRO	0	-0.018	0.007	27.835	-0.007	-0.007	0.000	0.000	0.000
224	A	218	LEU	0	-0.007	-0.005	30.417	0.013	0.013	0.000	0.000	0.000
225	A	219	LEU	0	-0.036	-0.005	32.907	-0.011	-0.011	0.000	0.000	0.000
226	A	220	ALA	0	0.043	0.018	34.626	0.009	0.009	0.000	0.000	0.000
227	A	221	PRO	0	-0.027	-0.022	37.812	-0.008	-0.008	0.000	0.000	0.000
228	A	222	GLY	0	0.000	-0.006	39.884	0.004	0.004	0.000	0.000	0.000
229	A	223	ILE	0	0.025	0.024	38.119	0.000	0.000	0.000	0.000	0.000
230	A	224	GLY	0	-0.061	-0.038	41.483	-0.003	-0.003	0.000	0.000	0.000
231	A	225	ALA	0	-0.078	-0.028	44.156	0.002	0.002	0.000	0.000	0.000
232	A	226	GLN	0	0.010	-0.017	46.985	-0.002	-0.002	0.000	0.000	0.000
233	A	227	GLY	0	0.020	0.019	48.391	0.003	0.003	0.000	0.000	0.000
234	A	228	ALA	0	0.010	0.012	43.356	0.001	0.001	0.000	0.000	0.000
235	A	229	ALA	0	0.002	0.002	43.241	-0.006	-0.006	0.000	0.000	0.000
236	A	230	PRO	0	0.030	-0.005	39.563	0.002	0.002	0.000	0.000	0.000
237	A	231	ALA	0	-0.015	-0.016	40.965	0.000	0.000	0.000	0.000	0.000
238	A	232	ASP	-1	-0.843	-0.910	43.191	-0.066	-0.066	0.000	0.000	0.000
239	A	233	LEU	0	-0.025	-0.013	38.218	0.005	0.005	0.000	0.000	0.000
240	A	234	PRO	0	0.036	0.012	39.153	0.006	0.006	0.000	0.000	0.000
241	A	235	GLY	0	-0.031	-0.009	40.761	0.005	0.005	0.000	0.000	0.000
242	A	236	VAL	0	-0.039	-0.004	42.402	0.005	0.005	0.000	0.000	0.000
243	A	237	PHE	0	0.015	-0.012	38.390	0.005	0.005	0.000	0.000	0.000
244	A	238	GLY	0	0.019	0.029	39.614	0.005	0.005	0.000	0.000	0.000
245	A	239	ALA	0	0.032	-0.005	36.885	-0.007	-0.007	0.000	0.000	0.000
246	A	240	ALA	0	0.027	0.018	35.084	-0.007	-0.007	0.000	0.000	0.000
247	A	241	VAL	0	-0.003	-0.005	34.778	-0.004	-0.004	0.000	0.000	0.000
248	A	242	ARG	1	0.808	0.897	31.008	0.038	0.038	0.000	0.000	0.000
249	A	243	ASN	0	0.001	0.007	30.329	-0.018	-0.018	0.000	0.000	0.000
250	A	244	VAL	0	-0.026	-0.002	31.400	0.006	0.006	0.000	0.000	0.000
251	A	245	VAL	0	0.015	0.010	29.663	-0.014	-0.014	0.000	0.000	0.000
252	A	246	PRO	0	0.020	0.006	32.361	0.011	0.011	0.000	0.000	0.000
253	A	247	ASN	0	0.029	0.006	34.852	-0.012	-0.012	0.000	0.000	0.000
254	A	248	VAL	0	0.004	0.008	36.449	0.008	0.008	0.000	0.000	0.000
255	A	249	SER	0	-0.021	-0.041	38.000	-0.003	-0.003	0.000	0.000	0.000
256	A	250	ARG	1	0.864	0.903	40.499	0.063	0.063	0.000	0.000	0.000
257	A	251	GLY	0	0.009	0.010	42.731	-0.002	-0.002	0.000	0.000	0.000
258	A	252	VAL	0	0.034	0.015	37.091	-0.003	-0.003	0.000	0.000	0.000
259	A	253	LEU	0	0.039	0.007	38.191	-0.001	-0.001	0.000	0.000	0.000
260	A	254	ARG	1	0.917	0.958	41.456	0.090	0.090	0.000	0.000	0.000
261	A	255	HIS	0	-0.066	-0.026	42.245	0.003	0.003	0.000	0.000	0.000
262	A	256	GLY	0	0.005	0.028	42.426	-0.005	-0.005	0.000	0.000	0.000
263	A	257	PRO	0	-0.014	-0.017	42.487	0.005	0.005	0.000	0.000	0.000
264	A	258	ASP	-1	-0.861	-0.926	41.916	-0.139	-0.139	0.000	0.000	0.000
265	A	259	VAL	0	0.077	0.018	37.402	-0.002	-0.002	0.000	0.000	0.000
266	A	260	ARG	1	0.953	0.976	38.174	0.148	0.148	0.000	0.000	0.000
267	A	261	ALA	0	-0.011	0.012	39.821	-0.003	-0.003	0.000	0.000	0.000
268	A	262	LEU	0	-0.034	-0.012	37.716	0.001	0.001	0.000	0.000	0.000
269	A	263	ARG	1	0.851	0.893	31.929	0.236	0.236	0.000	0.000	0.000
270	A	264	THR	0	-0.034	-0.024	36.461	-0.004	-0.004	0.000	0.000	0.000
271	A	265	ALA	0	-0.053	-0.021	38.965	0.001	0.001	0.000	0.000	0.000
272	A	266	ALA	0	0.023	0.001	34.441	0.004	0.004	0.000	0.000	0.000
273	A	267	ASP	-1	-0.763	-0.848	33.607	-0.217	-0.217	0.000	0.000	0.000
274	A	268	ARG	1	0.793	0.893	35.408	0.119	0.119	0.000	0.000	0.000
275	A	269	PHE	0	-0.005	-0.012	37.547	0.007	0.007	0.000	0.000	0.000
276	A	270	ALA	0	0.051	0.035	32.426	0.005	0.005	0.000	0.000	0.000
277	A	271	GLU	-1	-0.764	-0.850	34.435	-0.184	-0.184	0.000	0.000	0.000
278	A	272	GLU	-1	-0.861	-0.930	35.775	-0.111	-0.111	0.000	0.000	0.000
279	A	273	ILE	0	-0.014	-0.007	34.943	0.008	0.008	0.000	0.000	0.000
280	A	274	ARG	1	0.829	0.883	31.575	0.189	0.189	0.000	0.000	0.000
281	A	275	ALA	0	-0.042	-0.021	34.356	0.002	0.002	0.000	0.000	0.000
282	A	276	ALA	0	-0.020	-0.010	37.367	0.006	0.006	0.000	0.000	0.000
283	A	277	VAL	0	-0.001	-0.011	33.400	0.007	0.007	0.000	0.000	0.000
284	A	278	ALA	0	-0.065	-0.020	34.523	0.003	0.003	0.000	0.000	0.000
285	A	279	ALA	0	-0.090	-0.027	35.853	0.010	0.010	0.000	0.000	0.000

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