FMO DATABASE

FMODB ID: 85Y7Y

Calculation Name: 2VX2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VX2

Chain ID: A

ChEMBL ID:

UniProt ID: Q96DC8

Base Structure: X-ray

Registration Date: 2023-09-20

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	255
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3078008.773548
FMO2-HF: Nuclear repulsion	2980462.396974
FMO2-HF: Total energy	-97546.376574
FMO2-MP2: Total energy	-97827.939645

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:45:PRO)

Summations of interaction energy for fragment #1(A:45:PRO)

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.
0.0029999999999999	2.108	-0.017	-1.075	-1.013	0.003

Interaction energy analysis for fragmet #1(A:45:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.052 / q_NPA : 0.024

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	47	PRO	0	-0.012	0.003	3.892	-0.655	1.450	-0.017	-1.075	-1.013	0.003
4	A	48	THR	0	-0.001	-0.015	6.853	0.268	0.268	0.000	0.000	0.000	0.000
5	A	49	SER	0	-0.017	0.003	7.129	-0.036	-0.036	0.000	0.000	0.000	0.000
6	A	50	ALA	0	0.038	0.015	8.922	-0.052	-0.052	0.000	0.000	0.000	0.000
7	A	51	ARG	1	0.917	0.976	11.768	-0.080	-0.080	0.000	0.000	0.000	0.000
8	A	52	GLN	0	0.040	0.012	14.375	-0.058	-0.058	0.000	0.000	0.000	0.000
9	A	53	LEU	0	0.007	0.013	17.923	0.028	0.028	0.000	0.000	0.000	0.000
10	A	54	ASP	-1	-0.875	-0.941	20.984	0.091	0.091	0.000	0.000	0.000	0.000
11	A	55	GLY	0	0.003	0.003	23.518	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	56	ILE	0	-0.020	0.000	21.048	-0.020	-0.020	0.000	0.000	0.000	0.000
13	A	57	ARG	1	0.811	0.883	15.788	0.077	0.077	0.000	0.000	0.000	0.000
14	A	58	ASN	0	-0.040	-0.015	16.326	-0.026	-0.026	0.000	0.000	0.000	0.000
15	A	59	ILE	0	0.010	0.000	12.673	0.030	0.030	0.000	0.000	0.000	0.000
16	A	60	VAL	0	-0.003	-0.008	11.979	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	61	LEU	0	-0.001	-0.016	11.079	-0.068	-0.068	0.000	0.000	0.000	0.000
18	A	62	SER	0	0.026	0.001	8.433	0.077	0.077	0.000	0.000	0.000	0.000
19	A	63	ASN	0	-0.035	-0.031	7.345	-0.090	-0.090	0.000	0.000	0.000	0.000
20	A	64	PRO	0	0.090	0.053	9.896	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	65	LYS	1	0.932	0.966	10.034	-0.092	-0.092	0.000	0.000	0.000	0.000
22	A	66	LYS	1	0.890	0.935	9.317	0.663	0.663	0.000	0.000	0.000	0.000
23	A	67	ARG	1	0.992	0.994	13.424	0.132	0.132	0.000	0.000	0.000	0.000
24	A	68	ASN	0	0.016	0.012	12.745	-0.035	-0.035	0.000	0.000	0.000	0.000
25	A	69	THR	0	-0.008	0.033	13.055	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	70	LEU	0	-0.009	-0.018	13.242	-0.095	-0.095	0.000	0.000	0.000	0.000
27	A	71	SER	0	0.023	0.015	11.419	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	72	LEU	0	0.063	0.024	13.593	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	73	ALA	0	0.015	-0.003	8.484	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	74	MET	0	-0.024	-0.002	10.052	-0.187	-0.187	0.000	0.000	0.000	0.000
31	A	75	LEU	0	0.009	0.006	11.020	0.054	0.054	0.000	0.000	0.000	0.000
32	A	76	LYS	1	0.874	0.926	11.584	0.726	0.726	0.000	0.000	0.000	0.000
33	A	77	SER	0	-0.018	-0.021	8.139	-0.122	-0.122	0.000	0.000	0.000	0.000
34	A	78	LEU	0	0.054	0.024	9.938	0.131	0.131	0.000	0.000	0.000	0.000
35	A	79	GLN	0	0.017	-0.003	13.155	0.127	0.127	0.000	0.000	0.000	0.000
36	A	80	SER	0	-0.025	-0.001	10.848	0.032	0.032	0.000	0.000	0.000	0.000
37	A	81	ASP	-1	-0.806	-0.875	10.626	-0.344	-0.344	0.000	0.000	0.000	0.000
38	A	82	ILE	0	-0.024	-0.009	13.150	0.072	0.072	0.000	0.000	0.000	0.000
39	A	83	LEU	0	0.004	0.002	16.374	0.038	0.038	0.000	0.000	0.000	0.000
40	A	84	HIS	0	-0.034	0.012	14.033	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	85	ASP	-1	-0.843	-0.930	16.193	0.033	0.033	0.000	0.000	0.000	0.000
42	A	86	ALA	0	0.006	0.015	19.295	0.017	0.017	0.000	0.000	0.000	0.000
43	A	87	ASP	-1	-0.902	-0.949	21.306	-0.064	-0.064	0.000	0.000	0.000	0.000
44	A	88	SER	0	-0.007	0.014	22.271	0.011	0.011	0.000	0.000	0.000	0.000
45	A	89	ASN	0	0.021	-0.024	24.143	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	90	ASP	-1	-0.876	-0.922	23.291	0.059	0.059	0.000	0.000	0.000	0.000
47	A	91	LEU	0	-0.120	-0.041	20.331	0.007	0.007	0.000	0.000	0.000	0.000
48	A	92	LYS	1	0.852	0.905	23.455	-0.035	-0.035	0.000	0.000	0.000	0.000
49	A	93	VAL	0	-0.005	0.001	23.843	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	94	ILE	0	-0.001	0.006	18.588	0.008	0.008	0.000	0.000	0.000	0.000
51	A	95	ILE	0	-0.012	0.008	19.821	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	96	ILE	0	0.012	0.001	16.550	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	97	SER	0	0.013	0.004	16.833	0.014	0.014	0.000	0.000	0.000	0.000
54	A	98	ALA	0	-0.016	-0.016	14.969	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	99	GLU	-1	-0.857	-0.904	10.857	0.173	0.173	0.000	0.000	0.000	0.000
56	A	100	GLY	0	0.006	-0.006	14.886	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	101	PRO	0	0.024	0.004	17.649	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	102	VAL	0	-0.036	-0.012	18.534	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	103	PHE	0	0.031	0.024	18.097	-0.007	-0.007	0.000	0.000	0.000	0.000
60	A	104	SER	0	0.005	-0.056	16.507	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	105	SER	0	0.010	0.008	17.875	0.020	0.020	0.000	0.000	0.000	0.000
62	A	106	GLY	0	0.001	0.020	18.774	0.014	0.014	0.000	0.000	0.000	0.000
63	A	107	HIS	0	-0.028	-0.032	17.740	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	108	ASP	-1	-0.829	-0.891	14.934	-0.386	-0.386	0.000	0.000	0.000	0.000
65	A	109	LEU	0	0.050	0.021	17.448	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	110	LYS	1	0.868	0.923	15.418	0.365	0.365	0.000	0.000	0.000	0.000
67	A	112	LEU	0	-0.083	-0.063	20.505	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	113	THR	0	-0.026	-0.010	22.289	0.012	0.012	0.000	0.000	0.000	0.000
69	A	114	GLU	-1	-0.926	-0.966	24.272	-0.164	-0.164	0.000	0.000	0.000	0.000
70	A	115	GLU	-1	-0.811	-0.900	23.164	-0.220	-0.220	0.000	0.000	0.000	0.000
71	A	116	GLN	0	-0.095	-0.030	19.225	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	117	GLY	0	0.019	0.018	22.671	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	118	ARG	1	0.986	0.961	24.326	0.144	0.144	0.000	0.000	0.000	0.000
74	A	119	ASP	-1	-0.880	-0.927	23.983	-0.217	-0.217	0.000	0.000	0.000	0.000
75	A	120	TYR	0	0.032	0.015	15.705	-0.047	-0.047	0.000	0.000	0.000	0.000
76	A	121	HIS	0	-0.022	-0.024	20.856	-0.012	-0.012	0.000	0.000	0.000	0.000
77	A	122	ALA	0	-0.029	-0.015	23.141	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	123	GLU	-1	-0.818	-0.902	16.878	-0.483	-0.483	0.000	0.000	0.000	0.000
79	A	124	VAL	0	0.000	0.010	17.802	-0.026	-0.026	0.000	0.000	0.000	0.000
80	A	125	PHE	0	0.021	0.004	19.729	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	126	GLN	0	0.033	0.018	22.705	0.006	0.006	0.000	0.000	0.000	0.000
82	A	127	THR	0	-0.075	-0.045	16.358	0.003	0.003	0.000	0.000	0.000	0.000
83	A	128	CYS	0	-0.017	-0.009	19.620	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	129	SER	0	-0.024	-0.020	20.637	0.025	0.025	0.000	0.000	0.000	0.000
85	A	130	LYS	1	0.945	0.967	19.686	0.321	0.321	0.000	0.000	0.000	0.000
86	A	131	VAL	0	0.002	0.015	17.306	0.010	0.010	0.000	0.000	0.000	0.000
87	A	132	MET	0	0.010	0.011	20.297	0.024	0.024	0.000	0.000	0.000	0.000
88	A	133	MET	0	-0.027	-0.012	23.550	0.023	0.023	0.000	0.000	0.000	0.000
89	A	134	HIS	0	-0.014	0.000	19.474	0.031	0.031	0.000	0.000	0.000	0.000
90	A	135	ILE	0	0.013	0.005	20.294	0.014	0.014	0.000	0.000	0.000	0.000
91	A	136	ARG	1	0.916	0.962	23.481	0.113	0.113	0.000	0.000	0.000	0.000
92	A	137	ASN	0	-0.030	-0.019	26.242	0.019	0.019	0.000	0.000	0.000	0.000
93	A	138	HIS	0	-0.015	0.005	20.242	0.015	0.015	0.000	0.000	0.000	0.000
94	A	139	PRO	0	0.011	0.019	24.046	0.008	0.008	0.000	0.000	0.000	0.000
95	A	140	VAL	0	0.005	0.017	23.530	0.012	0.012	0.000	0.000	0.000	0.000
96	A	141	PRO	0	0.008	-0.001	25.877	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	142	VAL	0	-0.017	-0.019	21.356	0.003	0.003	0.000	0.000	0.000	0.000
98	A	143	ILE	0	0.002	-0.001	23.292	0.002	0.002	0.000	0.000	0.000	0.000
99	A	144	ALA	0	-0.022	0.000	21.952	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	145	MET	0	-0.016	-0.011	21.161	0.013	0.013	0.000	0.000	0.000	0.000
101	A	146	VAL	0	-0.027	-0.030	21.192	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	147	ASN	0	0.006	-0.004	21.740	0.005	0.005	0.000	0.000	0.000	0.000
103	A	148	GLY	0	0.023	0.018	22.549	0.004	0.004	0.000	0.000	0.000	0.000
104	A	149	LEU	0	-0.046	-0.002	23.175	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	150	ALA	0	0.057	0.028	22.047	-0.014	-0.014	0.000	0.000	0.000	0.000
106	A	151	THR	0	0.005	0.003	22.443	0.010	0.010	0.000	0.000	0.000	0.000
107	A	152	ALA	0	0.012	-0.008	22.661	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	153	ALA	0	-0.014	-0.010	20.626	0.006	0.006	0.000	0.000	0.000	0.000
109	A	154	GLY	0	0.012	-0.003	20.468	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	155	CYS	0	0.015	0.009	21.299	0.015	0.015	0.000	0.000	0.000	0.000
111	A	156	GLN	0	-0.001	-0.004	23.668	0.002	0.002	0.000	0.000	0.000	0.000
112	A	157	LEU	0	-0.019	0.010	18.124	0.006	0.006	0.000	0.000	0.000	0.000
113	A	158	VAL	0	0.024	0.001	22.639	0.010	0.010	0.000	0.000	0.000	0.000
114	A	159	ALA	0	-0.005	0.005	24.334	0.010	0.010	0.000	0.000	0.000	0.000
115	A	160	SER	0	-0.083	-0.068	24.222	0.002	0.002	0.000	0.000	0.000	0.000
116	A	161	CYS	0	-0.098	-0.016	23.035	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	162	ASP	-1	-0.717	-0.813	25.575	-0.072	-0.072	0.000	0.000	0.000	0.000
118	A	163	ILE	0	-0.044	-0.015	27.309	0.008	0.008	0.000	0.000	0.000	0.000
119	A	164	ALA	0	0.030	0.016	26.442	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	165	VAL	0	0.018	0.002	26.255	0.005	0.005	0.000	0.000	0.000	0.000
121	A	166	ALA	0	0.014	0.010	25.852	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	167	SER	0	0.001	-0.018	26.024	0.002	0.002	0.000	0.000	0.000	0.000
123	A	168	ASP	-1	-0.877	-0.954	28.257	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	169	LYS	1	0.850	0.921	24.709	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	170	SER	0	-0.053	-0.025	26.480	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	171	SER	0	-0.031	-0.008	27.141	0.000	0.000	0.000	0.000	0.000	0.000
127	A	172	PHE	0	0.022	-0.006	26.092	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	173	ALA	0	0.047	0.046	27.423	0.006	0.006	0.000	0.000	0.000	0.000
129	A	174	THR	0	0.008	-0.023	27.302	-0.012	-0.012	0.000	0.000	0.000	0.000
130	A	175	PRO	0	0.036	0.000	26.605	0.004	0.004	0.000	0.000	0.000	0.000
131	A	176	GLY	0	0.074	-0.011	27.437	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	177	VAL	0	-0.029	-0.017	28.422	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	178	ASN	0	0.019	0.014	29.799	0.006	0.006	0.000	0.000	0.000	0.000
134	A	179	VAL	0	-0.089	-0.039	25.691	0.000	0.000	0.000	0.000	0.000	0.000
135	A	180	GLY	0	-0.009	-0.002	28.884	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	181	LEU	0	-0.033	-0.018	25.008	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	182	PHE	0	0.054	0.048	28.726	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	183	CYM	-1	-0.799	-0.827	27.841	-0.154	-0.154	0.000	0.000	0.000	0.000
139	A	184	SER	0	-0.047	-0.031	29.157	0.008	0.008	0.000	0.000	0.000	0.000
140	A	185	THR	0	-0.023	-0.022	25.476	0.009	0.009	0.000	0.000	0.000	0.000
141	A	186	PRO	0	0.015	-0.005	25.295	0.005	0.005	0.000	0.000	0.000	0.000
142	A	187	GLY	0	0.037	0.027	27.742	0.009	0.009	0.000	0.000	0.000	0.000
143	A	188	VAL	0	-0.044	-0.006	29.730	0.010	0.010	0.000	0.000	0.000	0.000
144	A	189	ALA	0	0.014	0.016	28.161	0.008	0.008	0.000	0.000	0.000	0.000
145	A	190	LEU	0	0.047	0.013	30.212	0.008	0.008	0.000	0.000	0.000	0.000
146	A	191	ALA	0	-0.021	-0.016	32.029	0.007	0.007	0.000	0.000	0.000	0.000
147	A	192	ARG	1	0.791	0.891	32.977	0.100	0.100	0.000	0.000	0.000	0.000
148	A	193	ALA	0	0.008	0.033	32.012	0.003	0.003	0.000	0.000	0.000	0.000
149	A	194	VAL	0	0.036	0.017	34.151	0.005	0.005	0.000	0.000	0.000	0.000
150	A	195	PRO	0	0.006	0.001	36.758	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	196	ARG	1	1.007	0.990	39.171	0.058	0.058	0.000	0.000	0.000	0.000
152	A	197	LYS	1	0.933	0.962	40.046	0.046	0.046	0.000	0.000	0.000	0.000
153	A	198	VAL	0	0.086	0.067	36.431	0.000	0.000	0.000	0.000	0.000	0.000
154	A	199	ALA	0	0.016	-0.004	35.477	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	200	LEU	0	-0.040	-0.036	35.783	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	201	GLU	-1	-0.920	-0.935	38.102	-0.054	-0.054	0.000	0.000	0.000	0.000
157	A	202	MET	0	0.003	0.006	31.377	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	203	LEU	0	-0.046	-0.022	31.742	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	204	PHE	0	-0.042	-0.023	34.150	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	205	THR	0	-0.037	-0.034	36.304	0.000	0.000	0.000	0.000	0.000	0.000
161	A	206	GLY	0	-0.033	-0.008	32.020	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	207	GLU	-1	-0.910	-0.958	31.511	-0.067	-0.067	0.000	0.000	0.000	0.000
163	A	208	PRO	0	-0.099	-0.057	29.804	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	209	ILE	0	0.043	0.038	31.700	0.005	0.005	0.000	0.000	0.000	0.000
165	A	210	SER	0	-0.027	-0.058	31.418	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	211	ALA	0	0.044	0.007	30.278	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	212	GLN	0	-0.002	-0.011	32.086	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	213	GLU	-1	-0.783	-0.857	35.744	-0.042	-0.042	0.000	0.000	0.000	0.000
169	A	214	ALA	0	-0.030	-0.032	31.809	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	215	LEU	0	-0.026	-0.008	33.865	0.000	0.000	0.000	0.000	0.000	0.000
171	A	216	LEU	0	-0.068	-0.027	35.154	0.000	0.000	0.000	0.000	0.000	0.000
172	A	217	HIS	0	0.003	-0.009	36.928	0.000	0.000	0.000	0.000	0.000	0.000
173	A	218	GLY	0	0.032	0.022	35.969	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	219	LEU	0	-0.090	-0.034	29.015	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	220	LEU	0	-0.013	0.005	28.239	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	221	SER	0	0.003	0.002	30.832	0.002	0.002	0.000	0.000	0.000	0.000
177	A	222	LYS	1	0.853	0.911	31.152	0.021	0.021	0.000	0.000	0.000	0.000
178	A	223	VAL	0	0.039	0.030	30.859	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	224	VAL	0	-0.032	-0.003	29.651	0.002	0.002	0.000	0.000	0.000	0.000
180	A	225	PRO	0	0.107	0.062	30.746	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	226	GLU	-1	-0.766	-0.870	24.664	0.021	0.021	0.000	0.000	0.000	0.000
182	A	227	ALA	0	-0.053	-0.026	26.840	0.006	0.006	0.000	0.000	0.000	0.000
183	A	228	GLU	-1	-0.890	-0.955	29.107	0.025	0.025	0.000	0.000	0.000	0.000
184	A	229	LEU	0	0.004	0.014	24.114	0.000	0.000	0.000	0.000	0.000	0.000
185	A	230	GLN	0	-0.002	-0.006	21.105	0.004	0.004	0.000	0.000	0.000	0.000
186	A	231	GLU	-1	-0.741	-0.848	24.848	0.053	0.053	0.000	0.000	0.000	0.000
187	A	232	GLU	-1	-0.764	-0.844	28.070	0.003	0.003	0.000	0.000	0.000	0.000
188	A	233	THR	0	-0.021	-0.040	23.432	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	234	MET	0	-0.022	-0.013	23.691	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	235	ARG	1	0.807	0.889	26.569	-0.007	-0.007	0.000	0.000	0.000	0.000
191	A	236	ILE	0	-0.022	-0.011	28.560	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	237	ALA	0	0.029	0.012	24.962	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	238	ARG	1	0.860	0.880	27.037	-0.056	-0.056	0.000	0.000	0.000	0.000
194	A	239	LYS	1	0.904	0.976	28.861	-0.010	-0.010	0.000	0.000	0.000	0.000
195	A	240	ILE	0	0.010	0.003	28.436	0.000	0.000	0.000	0.000	0.000	0.000
196	A	241	ALA	0	0.024	0.010	26.926	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	242	SER	0	-0.106	-0.048	28.906	0.003	0.003	0.000	0.000	0.000	0.000
198	A	243	LEU	0	-0.050	-0.025	32.216	0.000	0.000	0.000	0.000	0.000	0.000
199	A	244	SER	0	0.006	-0.026	32.845	0.001	0.001	0.000	0.000	0.000	0.000
200	A	245	ARG	1	0.909	0.928	24.686	0.020	0.020	0.000	0.000	0.000	0.000
201	A	246	PRO	0	-0.007	-0.007	31.468	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	247	VAL	0	0.005	0.014	33.666	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	248	VAL	0	0.006	-0.009	30.921	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	249	SER	0	-0.074	-0.022	29.460	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	250	LEU	0	0.030	0.016	31.693	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	251	GLY	0	0.000	0.011	35.131	-0.003	-0.003	0.000	0.000	0.000	0.000
207	A	252	LYS	1	0.805	0.889	26.377	0.080	0.080	0.000	0.000	0.000	0.000
208	A	253	ALA	0	-0.008	-0.004	32.291	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	254	THR	0	-0.049	-0.052	33.449	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	255	PHE	0	0.011	0.005	34.379	0.000	0.000	0.000	0.000	0.000	0.000
211	A	256	TYR	0	-0.033	-0.048	29.868	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	257	LYS	1	0.912	0.966	35.082	0.047	0.047	0.000	0.000	0.000	0.000
213	A	258	GLN	0	0.034	0.009	37.392	0.001	0.001	0.000	0.000	0.000	0.000
214	A	259	LEU	0	-0.039	0.001	35.848	0.000	0.000	0.000	0.000	0.000	0.000
215	A	260	PRO	0	-0.063	-0.035	37.785	0.001	0.001	0.000	0.000	0.000	0.000
216	A	261	GLN	0	-0.086	-0.024	40.221	0.002	0.002	0.000	0.000	0.000	0.000
217	A	262	ASP	-1	-0.775	-0.854	43.675	-0.039	-0.039	0.000	0.000	0.000	0.000
218	A	263	LEU	0	0.042	0.002	46.736	0.000	0.000	0.000	0.000	0.000	0.000
219	A	264	GLY	0	0.029	0.016	48.543	0.001	0.001	0.000	0.000	0.000	0.000
220	A	265	THR	0	-0.030	-0.044	44.874	0.002	0.002	0.000	0.000	0.000	0.000
221	A	266	ALA	0	-0.005	-0.007	44.212	0.000	0.000	0.000	0.000	0.000	0.000
222	A	267	TYR	0	0.009	0.005	44.949	0.001	0.001	0.000	0.000	0.000	0.000
223	A	268	TYR	0	0.010	0.030	46.375	0.001	0.001	0.000	0.000	0.000	0.000
224	A	269	LEU	0	-0.027	-0.014	41.658	0.000	0.000	0.000	0.000	0.000	0.000
225	A	270	THR	0	-0.007	-0.025	41.744	0.002	0.002	0.000	0.000	0.000	0.000
226	A	271	SER	0	-0.055	-0.031	43.740	0.002	0.002	0.000	0.000	0.000	0.000
227	A	272	GLN	0	-0.028	-0.028	44.493	0.002	0.002	0.000	0.000	0.000	0.000
228	A	273	ALA	0	0.043	0.019	40.466	0.001	0.001	0.000	0.000	0.000	0.000
229	A	274	MET	0	-0.072	-0.047	42.272	0.002	0.002	0.000	0.000	0.000	0.000
230	A	275	VAL	0	0.007	-0.005	44.456	0.002	0.002	0.000	0.000	0.000	0.000
231	A	276	ASP	-1	-0.848	-0.903	41.514	-0.025	-0.025	0.000	0.000	0.000	0.000
232	A	277	ASN	0	-0.016	-0.025	40.380	0.003	0.003	0.000	0.000	0.000	0.000
233	A	278	LEU	0	-0.048	-0.016	41.815	0.003	0.003	0.000	0.000	0.000	0.000
234	A	279	ALA	0	0.038	0.039	44.102	0.002	0.002	0.000	0.000	0.000	0.000
235	A	280	LEU	0	-0.039	0.000	37.766	0.002	0.002	0.000	0.000	0.000	0.000
236	A	281	ARG	1	0.894	0.919	39.337	-0.011	-0.011	0.000	0.000	0.000	0.000
237	A	282	ASP	-1	-0.717	-0.843	36.499	0.009	0.009	0.000	0.000	0.000	0.000
238	A	283	GLY	0	0.033	0.028	40.078	0.001	0.001	0.000	0.000	0.000	0.000
239	A	284	GLN	0	-0.014	-0.028	42.461	0.002	0.002	0.000	0.000	0.000	0.000
240	A	285	GLU	-1	-0.788	-0.839	41.147	0.017	0.017	0.000	0.000	0.000	0.000
241	A	286	GLY	0	0.001	-0.010	42.602	0.002	0.002	0.000	0.000	0.000	0.000
242	A	287	ILE	0	-0.005	0.005	43.235	0.001	0.001	0.000	0.000	0.000	0.000
243	A	288	THR	0	0.003	-0.010	46.779	0.001	0.001	0.000	0.000	0.000	0.000
244	A	289	ALA	0	-0.015	-0.006	44.502	0.001	0.001	0.000	0.000	0.000	0.000
245	A	290	PHE	0	0.012	0.023	46.393	0.001	0.001	0.000	0.000	0.000	0.000
246	A	291	LEU	0	0.007	-0.001	47.693	0.001	0.001	0.000	0.000	0.000	0.000
247	A	292	GLN	0	0.002	0.000	49.534	0.001	0.001	0.000	0.000	0.000	0.000
248	A	293	LYS	1	0.784	0.905	49.343	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	294	ARG	1	0.822	0.877	44.003	-0.014	-0.014	0.000	0.000	0.000	0.000
250	A	295	LYS	1	0.957	0.970	40.570	-0.028	-0.028	0.000	0.000	0.000	0.000
251	A	296	PRO	0	-0.015	0.001	39.739	0.001	0.001	0.000	0.000	0.000	0.000
252	A	297	VAL	0	0.007	0.017	38.151	0.002	0.002	0.000	0.000	0.000	0.000
253	A	298	TRP	0	-0.037	-0.027	34.935	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	299	SER	0	-0.015	-0.014	36.098	0.003	0.003	0.000	0.000	0.000	0.000
255	A	300	HIS	0	-0.007	0.003	31.679	-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:45:PRO)