FMO DATABASE

FMODB ID: 2JVGR

Calculation Name: 3BIJ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BIJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q74F93

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	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	265
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3514860.878469
FMO2-HF: Nuclear repulsion	3412927.738649
FMO2-HF: Total energy	-101933.13982
FMO2-MP2: Total energy	-102228.542879

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:2:PRO)

Summations of interaction energy for fragment #1(A:2: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.
-12.518	-4.271	5.455	-5.174	-8.527	-0.031

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.047 / q_NPA : -0.017

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	4	GLY	0	0.056	0.005	3.814	-2.907	-0.480	-0.027	-1.338	-1.062	0.007
4	A	5	ILE	0	-0.033	0.005	7.020	0.294	0.294	0.000	0.000	0.000	0.000
5	A	6	ALA	0	0.020	0.012	10.394	-0.053	-0.053	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.023	-0.021	13.251	0.049	0.049	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.014	0.030	16.813	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.023	-0.019	19.450	0.021	0.021	0.000	0.000	0.000	0.000
9	A	10	GLY	0	0.077	0.034	22.723	-0.003	-0.003	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.050	-0.009	25.988	0.009	0.009	0.000	0.000	0.000	0.000
11	A	12	ASN	0	-0.028	-0.036	29.455	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.039	-0.053	32.463	0.006	0.006	0.000	0.000	0.000	0.000
13	A	14	VAL	0	-0.005	0.019	32.755	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.790	-0.910	35.051	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.012	0.016	37.515	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.819	0.910	39.623	0.035	0.035	0.000	0.000	0.000	0.000
17	A	18	HIS	0	0.066	0.073	36.973	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	19	TYR	0	0.015	-0.020	33.047	0.000	0.000	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.014	0.006	39.957	0.001	0.001	0.000	0.000	0.000	0.000
20	A	21	GLY	0	-0.027	-0.024	43.151	0.001	0.001	0.000	0.000	0.000	0.000
21	A	22	TRP	0	-0.024	0.006	35.992	0.002	0.002	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.050	0.007	39.211	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.043	0.018	36.474	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	25	LYS	1	0.850	0.922	35.544	0.037	0.037	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.011	-0.002	32.053	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.092	-0.067	34.113	0.001	0.001	0.000	0.000	0.000	0.000
27	A	28	ALA	0	0.124	0.091	30.672	0.002	0.002	0.000	0.000	0.000	0.000
28	A	29	CYS	0	-0.079	-0.018	28.042	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.825	-0.899	26.660	-0.056	-0.056	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.061	0.046	26.340	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.675	-0.827	24.427	-0.089	-0.089	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.039	-0.014	22.125	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	34	GLU	-1	-0.913	-0.958	21.277	-0.056	-0.056	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.856	-0.932	21.401	-0.070	-0.070	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.093	-0.060	18.410	-0.016	-0.016	0.000	0.000	0.000	0.000
36	A	37	ALA	0	-0.006	-0.012	17.071	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	38	ALA	0	-0.007	0.002	16.940	0.001	0.001	0.000	0.000	0.000	0.000
38	A	39	ILE	0	-0.050	-0.023	14.634	0.010	0.010	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.025	-0.004	12.892	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.007	0.003	12.201	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.876	-0.930	13.406	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	43	ARG	1	0.793	0.914	9.968	0.168	0.168	0.000	0.000	0.000	0.000
43	A	44	GLY	0	-0.027	-0.001	8.768	-0.051	-0.051	0.000	0.000	0.000	0.000
44	A	45	PHE	0	-0.063	-0.028	8.459	-0.093	-0.093	0.000	0.000	0.000	0.000
45	A	46	ALA	0	-0.026	-0.009	10.401	0.098	0.098	0.000	0.000	0.000	0.000
46	A	47	VAL	0	0.001	-0.011	12.295	-0.046	-0.046	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.031	-0.001	15.323	0.041	0.041	0.000	0.000	0.000	0.000
48	A	49	THR	0	0.031	0.002	18.241	-0.022	-0.022	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.066	-0.024	21.420	0.013	0.013	0.000	0.000	0.000	0.000
50	A	51	MET	0	0.068	0.035	24.219	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.042	0.005	27.431	0.006	0.006	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.913	0.975	29.909	0.029	0.029	0.000	0.000	0.000	0.000
53	A	54	ALA	0	-0.077	-0.036	26.772	0.001	0.001	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.023	0.008	26.008	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	56	THR	0	0.024	-0.006	27.008	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.874	0.911	26.625	0.070	0.070	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.009	-0.001	26.069	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	59	LYS	1	0.939	0.966	24.285	0.047	0.047	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.046	0.038	21.844	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	61	ILE	0	0.016	0.002	21.076	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.918	-0.959	20.990	-0.096	-0.096	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.016	0.008	18.292	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	64	ILE	0	0.013	0.002	16.506	-0.023	-0.023	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.013	-0.003	16.031	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.827	0.915	15.989	0.071	0.071	0.000	0.000	0.000	0.000
66	A	67	ALA	0	0.031	0.016	12.172	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	68	ALA	0	-0.013	-0.004	11.608	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.896	0.948	12.814	0.106	0.106	0.000	0.000	0.000	0.000
69	A	70	ALA	0	-0.047	-0.010	10.616	0.013	0.013	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.060	-0.023	6.746	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	72	GLY	0	0.019	-0.005	6.246	0.107	0.107	0.000	0.000	0.000	0.000
72	A	73	LYS	1	0.891	0.940	5.847	0.085	0.085	0.000	0.000	0.000	0.000
73	A	74	GLY	0	0.029	0.007	3.224	-0.317	0.095	0.031	-0.129	-0.313	0.000
74	A	75	ASP	-1	-0.796	-0.882	2.327	-7.413	-4.735	3.177	-2.417	-3.438	-0.031
75	A	76	ILE	0	-0.020	-0.019	3.844	0.188	0.372	0.004	0.018	-0.206	0.000
76	A	77	PHE	0	0.026	0.011	6.233	0.089	0.089	0.000	0.000	0.000	0.000
77	A	78	MET	0	-0.021	-0.005	9.871	0.011	0.011	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.015	0.007	12.302	0.046	0.046	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.012	0.012	16.024	0.003	0.003	0.000	0.000	0.000	0.000
80	A	81	TYR	0	-0.019	-0.026	18.795	0.011	0.011	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.000	-0.002	22.454	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.058	0.003	25.773	0.006	0.006	0.000	0.000	0.000	0.000
83	A	84	HIS	0	0.006	0.010	28.850	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.061	0.047	30.166	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	86	GLY	0	-0.064	-0.085	31.058	0.006	0.006	0.000	0.000	0.000	0.000
86	A	87	GLN	0	0.036	0.014	32.940	-0.006	-0.006	0.000	0.000	0.000	0.000
87	A	88	VAL	0	0.002	0.010	34.456	0.005	0.005	0.000	0.000	0.000	0.000
88	A	89	PRO	0	-0.041	-0.029	37.007	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	90	ASP	-1	-0.730	-0.852	37.724	-0.061	-0.061	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.087	-0.049	39.185	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.094	-0.049	38.959	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	ASN	0	-0.045	-0.012	40.328	0.003	0.003	0.000	0.000	0.000	0.000
93	A	94	ASP	-1	-0.937	-0.976	43.740	-0.040	-0.040	0.000	0.000	0.000	0.000
94	A	95	GLU	-1	-0.952	-0.973	42.055	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	96	PRO	0	-0.050	-0.014	43.508	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.843	-0.945	41.020	-0.050	-0.050	0.000	0.000	0.000	0.000
97	A	98	GLY	0	0.008	0.011	39.522	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	VAL	0	-0.102	-0.062	36.320	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	ASP	-1	-0.821	-0.901	32.600	-0.077	-0.077	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.922	-0.963	29.650	-0.092	-0.092	0.000	0.000	0.000	0.000
101	A	102	THR	0	-0.034	-0.037	29.345	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	103	TRP	0	-0.005	0.016	20.901	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	104	CYS	0	-0.034	-0.013	28.563	0.005	0.005	0.000	0.000	0.000	0.000
104	A	105	LEU	0	0.010	0.014	25.908	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.006	-0.004	29.896	0.007	0.007	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.915	-0.988	31.188	-0.052	-0.052	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.011	0.034	32.242	0.004	0.004	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.843	-0.933	31.488	-0.069	-0.069	0.000	0.000	0.000	0.000
109	A	110	LEU	0	-0.102	-0.046	24.148	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	ILE	0	0.042	0.010	28.475	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.771	-0.877	26.355	-0.108	-0.108	0.000	0.000	0.000	0.000
112	A	113	ASP	-1	-0.760	-0.911	25.362	-0.112	-0.112	0.000	0.000	0.000	0.000
113	A	114	GLU	-1	-0.818	-0.899	25.441	-0.095	-0.095	0.000	0.000	0.000	0.000
114	A	115	LEU	0	-0.030	-0.014	20.171	-0.012	-0.012	0.000	0.000	0.000	0.000
115	A	116	TYR	0	0.045	0.012	20.992	-0.028	-0.028	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.025	0.009	20.904	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	118	LEU	0	-0.103	-0.057	19.533	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.003	-0.006	15.950	-0.027	-0.027	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.035	-0.002	16.240	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	121	LYS	1	0.837	0.925	17.348	0.145	0.145	0.000	0.000	0.000	0.000
121	A	122	PHE	0	0.004	0.019	11.144	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.008	-0.012	9.757	0.027	0.027	0.000	0.000	0.000	0.000
123	A	124	ALA	0	0.016	-0.005	11.938	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	125	GLY	0	0.029	0.016	8.583	0.011	0.011	0.000	0.000	0.000	0.000
125	A	126	VAL	0	-0.045	0.008	6.934	-0.162	-0.162	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.874	0.959	2.839	1.860	2.286	0.049	-0.118	-0.357	0.000
127	A	128	VAL	0	0.042	0.021	8.500	-0.086	-0.086	0.000	0.000	0.000	0.000
128	A	129	LEU	0	-0.037	-0.012	11.378	0.051	0.051	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.014	0.006	12.886	0.010	0.010	0.000	0.000	0.000	0.000
130	A	131	PHE	0	-0.011	-0.017	14.946	0.016	0.016	0.000	0.000	0.000	0.000
131	A	132	SER	0	0.054	0.017	19.147	0.008	0.008	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.839	-0.892	22.641	-0.092	-0.092	0.000	0.000	0.000	0.000
133	A	134	SER	0	0.024	-0.021	25.388	0.009	0.009	0.000	0.000	0.000	0.000
134	A	135	CYS	0	-0.071	0.016	28.046	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	HIS	0	0.084	0.052	28.302	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.020	-0.018	33.158	0.002	0.002	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.006	0.017	35.940	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	THR	0	0.075	0.041	36.829	0.002	0.002	0.000	0.000	0.000	0.000
139	A	140	VAL	0	0.032	0.001	40.336	0.000	0.000	0.000	0.000	0.000	0.000
140	A	141	VAL	0	-0.004	-0.003	40.877	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.795	0.920	34.135	0.073	0.073	0.000	0.000	0.000	0.000
142	A	143	MET	0	-0.018	-0.022	40.425	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	ALA	0	-0.036	-0.011	42.630	0.002	0.002	0.000	0.000	0.000	0.000
144	A	145	TYR	0	-0.019	-0.019	41.754	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	TYR	0	-0.053	-0.022	36.451	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	ASN	0	0.006	0.012	42.576	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	GLY	0	-0.086	-0.024	45.730	0.002	0.002	0.000	0.000	0.000	0.000
148	A	162	ILE	0	-0.021	-0.021	38.824	0.000	0.000	0.000	0.000	0.000	0.000
149	A	163	ARG	1	0.860	0.941	35.476	0.048	0.048	0.000	0.000	0.000	0.000
150	A	164	TYR	0	0.102	0.047	34.974	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	165	ARG	1	0.705	0.854	27.162	0.084	0.084	0.000	0.000	0.000	0.000
152	A	166	ALA	0	0.058	0.022	32.055	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	167	MET	0	-0.052	0.007	34.591	0.005	0.005	0.000	0.000	0.000	0.000
154	A	168	PRO	0	-0.005	0.002	36.721	0.000	0.000	0.000	0.000	0.000	0.000
155	A	169	GLN	0	0.130	0.039	40.322	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	170	SER	0	-0.006	-0.005	41.533	0.000	0.000	0.000	0.000	0.000	0.000
157	A	171	VAL	0	-0.035	-0.019	39.780	0.001	0.001	0.000	0.000	0.000	0.000
158	A	172	ALA	0	0.041	0.038	38.686	0.001	0.001	0.000	0.000	0.000	0.000
159	A	173	MET	0	0.076	0.038	39.864	0.001	0.001	0.000	0.000	0.000	0.000
160	A	174	ARG	1	0.827	0.905	42.890	0.036	0.036	0.000	0.000	0.000	0.000
161	A	175	THR	0	0.011	-0.006	38.026	0.002	0.002	0.000	0.000	0.000	0.000
162	A	176	TYR	0	0.011	0.000	39.630	0.002	0.002	0.000	0.000	0.000	0.000
163	A	177	ARG	1	0.904	0.948	41.267	0.038	0.038	0.000	0.000	0.000	0.000
164	A	178	ALA	0	-0.067	-0.033	43.363	0.001	0.001	0.000	0.000	0.000	0.000
165	A	179	ASN	0	-0.058	-0.021	39.940	0.002	0.002	0.000	0.000	0.000	0.000
166	A	180	ARG	1	0.949	0.980	40.777	0.037	0.037	0.000	0.000	0.000	0.000
167	A	181	GLU	-1	-0.878	-0.931	41.541	-0.038	-0.038	0.000	0.000	0.000	0.000
168	A	182	PHE	0	-0.033	-0.011	33.617	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	183	TYR	0	0.058	-0.001	34.051	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	184	ASP	-1	-0.800	-0.881	36.932	-0.049	-0.049	0.000	0.000	0.000	0.000
171	A	185	THR	0	-0.061	-0.033	35.885	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	186	ILE	0	-0.066	-0.038	31.708	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	187	GLN	0	0.021	0.021	33.329	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	188	GLN	0	0.016	0.019	35.150	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	189	LYS	1	0.823	0.933	31.593	0.062	0.062	0.000	0.000	0.000	0.000
176	A	190	THR	0	-0.060	-0.050	29.160	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	191	LYS	1	0.937	0.970	29.912	0.072	0.072	0.000	0.000	0.000	0.000
178	A	192	LYS	1	0.961	0.990	28.790	0.074	0.074	0.000	0.000	0.000	0.000
179	A	193	VAL	0	-0.073	-0.040	24.245	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	194	ASP	-1	-0.805	-0.893	25.159	-0.126	-0.126	0.000	0.000	0.000	0.000
181	A	195	LEU	0	0.002	-0.015	19.323	-0.013	-0.013	0.000	0.000	0.000	0.000
182	A	196	ALA	0	-0.068	-0.021	20.059	-0.024	-0.024	0.000	0.000	0.000	0.000
183	A	197	ASP	-1	-0.853	-0.917	21.696	-0.133	-0.133	0.000	0.000	0.000	0.000
184	A	198	VAL	0	-0.121	-0.025	16.137	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	199	LYS	1	0.939	0.961	14.956	0.204	0.204	0.000	0.000	0.000	0.000
186	A	200	ALA	0	-0.002	0.014	12.004	-0.016	-0.016	0.000	0.000	0.000	0.000
187	A	201	SER	0	0.014	0.000	11.059	0.027	0.027	0.000	0.000	0.000	0.000
188	A	202	ILE	0	-0.009	-0.004	12.268	-0.059	-0.059	0.000	0.000	0.000	0.000
189	A	203	LEU	0	-0.038	-0.013	13.550	0.028	0.028	0.000	0.000	0.000	0.000
190	A	204	LEU	0	0.023	-0.007	15.646	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	205	ILE	0	-0.029	-0.012	17.367	0.017	0.017	0.000	0.000	0.000	0.000
192	A	206	SER	0	0.014	0.007	20.225	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	207	GLY	0	0.023	-0.006	23.504	0.003	0.003	0.000	0.000	0.000	0.000
194	A	208	CYS	0	-0.084	-0.041	26.220	0.007	0.007	0.000	0.000	0.000	0.000
195	A	209	GLN	0	0.001	0.008	28.019	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	210	ASP	-1	-0.778	-0.883	29.502	-0.096	-0.096	0.000	0.000	0.000	0.000
197	A	211	ASN	0	-0.036	-0.030	31.826	0.000	0.000	0.000	0.000	0.000	0.000
198	A	212	GLN	0	-0.005	0.009	32.028	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	213	LEU	0	0.022	0.002	33.548	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	214	SER	0	-0.012	-0.034	29.045	0.000	0.000	0.000	0.000	0.000	0.000
201	A	215	GLN	0	-0.002	-0.007	31.696	0.003	0.003	0.000	0.000	0.000	0.000
202	A	216	ASP	-1	-0.784	-0.914	31.733	-0.062	-0.062	0.000	0.000	0.000	0.000
203	A	217	GLY	0	-0.024	-0.006	32.172	0.004	0.004	0.000	0.000	0.000	0.000
204	A	218	ALA	0	-0.040	-0.038	33.873	0.000	0.000	0.000	0.000	0.000	0.000
205	A	219	PHE	0	-0.008	-0.016	31.835	0.002	0.002	0.000	0.000	0.000	0.000
206	A	220	ASN	0	0.035	-0.003	27.432	0.000	0.000	0.000	0.000	0.000	0.000
207	A	221	GLY	0	-0.002	0.006	28.078	0.004	0.004	0.000	0.000	0.000	0.000
208	A	222	ALA	0	-0.028	0.001	28.848	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	223	PHE	0	0.019	-0.003	21.299	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	224	THR	0	0.017	-0.020	23.183	-0.008	-0.008	0.000	0.000	0.000	0.000
211	A	225	GLY	0	0.026	0.024	24.662	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	226	GLN	0	0.028	0.004	26.734	0.002	0.002	0.000	0.000	0.000	0.000
213	A	227	LEU	0	-0.025	0.008	19.243	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	228	LEU	0	0.019	-0.004	21.290	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	229	ARG	1	0.896	0.953	23.210	0.055	0.055	0.000	0.000	0.000	0.000
216	A	230	VAL	0	-0.049	-0.024	21.656	0.007	0.007	0.000	0.000	0.000	0.000
217	A	231	TRP	0	0.025	0.008	14.112	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	232	LYS	1	0.943	0.974	20.454	0.043	0.043	0.000	0.000	0.000	0.000
219	A	233	ASN	0	0.015	-0.007	20.841	0.009	0.009	0.000	0.000	0.000	0.000
220	A	234	GLY	0	0.076	0.056	17.415	0.009	0.009	0.000	0.000	0.000	0.000
221	A	235	LEU	0	-0.010	-0.012	17.960	0.003	0.003	0.000	0.000	0.000	0.000
222	A	236	TYR	0	-0.024	0.019	17.552	0.007	0.007	0.000	0.000	0.000	0.000
223	A	237	LYS	1	0.872	0.944	16.535	0.063	0.063	0.000	0.000	0.000	0.000
224	A	238	GLY	0	0.048	0.015	16.926	0.009	0.009	0.000	0.000	0.000	0.000
225	A	239	SER	0	0.029	0.016	15.382	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	240	TYR	0	0.107	0.046	10.912	0.017	0.017	0.000	0.000	0.000	0.000
227	A	241	ARG	1	0.964	0.993	16.316	0.195	0.195	0.000	0.000	0.000	0.000
228	A	242	SER	0	-0.048	-0.027	19.513	0.011	0.011	0.000	0.000	0.000	0.000
229	A	243	PHE	0	0.016	0.014	17.878	0.014	0.014	0.000	0.000	0.000	0.000
230	A	244	HIS	0	0.001	-0.008	20.112	0.009	0.009	0.000	0.000	0.000	0.000
231	A	245	LYS	1	0.941	0.956	21.805	0.111	0.111	0.000	0.000	0.000	0.000
232	A	246	ALA	0	-0.026	-0.015	23.567	0.011	0.011	0.000	0.000	0.000	0.000
233	A	247	ILE	0	0.001	0.006	21.541	0.009	0.009	0.000	0.000	0.000	0.000
234	A	248	VAL	0	0.040	0.016	25.627	0.009	0.009	0.000	0.000	0.000	0.000
235	A	249	ARG	1	0.871	0.943	27.895	0.075	0.075	0.000	0.000	0.000	0.000
236	A	250	ARG	1	0.827	0.902	27.684	0.070	0.070	0.000	0.000	0.000	0.000
237	A	251	MET	0	-0.059	0.004	28.272	0.003	0.003	0.000	0.000	0.000	0.000
238	A	252	PRO	0	0.022	0.027	31.365	0.002	0.002	0.000	0.000	0.000	0.000
239	A	253	PRO	0	0.025	-0.004	33.808	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	254	ASP	-1	-0.910	-0.954	35.533	-0.059	-0.059	0.000	0.000	0.000	0.000
241	A	255	GLN	0	-0.016	-0.005	29.353	0.003	0.003	0.000	0.000	0.000	0.000
242	A	256	THR	0	-0.020	-0.023	28.548	0.001	0.001	0.000	0.000	0.000	0.000
243	A	257	PRO	0	0.007	0.018	24.375	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	258	ASN	0	0.100	0.051	24.851	0.005	0.005	0.000	0.000	0.000	0.000
245	A	259	PHE	0	-0.069	-0.042	17.249	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	260	PHE	0	0.032	0.018	20.907	0.006	0.006	0.000	0.000	0.000	0.000
247	A	261	THR	0	-0.054	-0.033	17.127	-0.019	-0.019	0.000	0.000	0.000	0.000
248	A	262	ALA	0	0.004	0.004	17.565	0.022	0.022	0.000	0.000	0.000	0.000
249	A	263	GLY	0	0.047	0.031	16.855	-0.030	-0.030	0.000	0.000	0.000	0.000
250	A	264	THR	0	-0.038	-0.017	14.531	0.031	0.031	0.000	0.000	0.000	0.000
251	A	265	PRO	0	-0.022	0.009	14.629	-0.039	-0.039	0.000	0.000	0.000	0.000
252	A	266	ASP	-1	-0.774	-0.899	9.755	-0.499	-0.499	0.000	0.000	0.000	0.000
253	A	267	PRO	0	-0.050	-0.038	13.014	-0.018	-0.018	0.000	0.000	0.000	0.000
254	A	268	ALA	0	0.029	0.006	9.797	0.020	0.020	0.000	0.000	0.000	0.000
255	A	269	PHE	0	0.018	0.009	8.945	-0.029	-0.029	0.000	0.000	0.000	0.000
256	A	270	LEU	0	-0.009	-0.011	10.392	0.022	0.022	0.000	0.000	0.000	0.000
257	A	271	LYS	1	0.876	0.924	13.072	0.228	0.228	0.000	0.000	0.000	0.000
258	A	272	GLN	0	0.062	0.056	5.926	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	273	ARG	1	0.809	0.876	10.983	0.196	0.196	0.000	0.000	0.000	0.000
260	A	274	PRO	0	-0.027	-0.013	11.309	-0.066	-0.066	0.000	0.000	0.000	0.000
261	A	275	PHE	0	0.013	0.004	11.185	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	276	THR	0	-0.024	-0.021	6.140	0.050	0.050	0.000	0.000	0.000	0.000
263	A	277	VAL	0	0.011	0.038	3.594	-0.452	-0.197	0.004	-0.058	-0.201	0.000
264	A	278	LEU	0	-0.003	-0.021	2.245	-3.480	-1.770	2.217	-1.110	-2.817	-0.007
265	A	279	GLU	-1	-0.939	-0.966	4.208	-0.168	-0.013	0.000	-0.022	-0.133	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)