FMO DATABASE

FMODB ID: NNVZQ

Calculation Name: 2BSZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2BSZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q98D42

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	270
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3729747.899819
FMO2-HF: Nuclear repulsion	3626611.592658
FMO2-HF: Total energy	-103136.30716
FMO2-MP2: Total energy	-103444.304363

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:6:PRO)

Summations of interaction energy for fragment #1(A:6: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.
-2.21	0.202	-0.011	-0.91	-1.489	0.003

Interaction energy analysis for fragmet #1(A:6:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.046 / q_NPA : -0.026

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	8	ASP	-1	-0.848	-0.928	3.810	-2.403	-0.762	-0.025	-0.653	-0.963	0.002
4	A	9	LEU	0	0.008	-0.010	6.342	0.338	0.338	0.000	0.000	0.000	0.000
5	A	10	ASP	-1	-0.826	-0.896	9.004	-0.139	-0.139	0.000	0.000	0.000	0.000
6	A	11	ALA	0	0.025	0.027	9.743	0.088	0.088	0.000	0.000	0.000	0.000
7	A	12	TYR	0	-0.021	-0.037	10.644	0.103	0.103	0.000	0.000	0.000	0.000
8	A	13	LEU	0	-0.019	-0.026	12.284	0.048	0.048	0.000	0.000	0.000	0.000
9	A	14	ALA	0	-0.001	0.010	14.634	0.021	0.021	0.000	0.000	0.000	0.000
10	A	15	ARG	1	0.790	0.893	14.989	0.056	0.056	0.000	0.000	0.000	0.000
11	A	16	ILE	0	-0.067	-0.045	16.407	0.020	0.020	0.000	0.000	0.000	0.000
12	A	17	GLY	0	0.012	0.018	18.687	0.012	0.012	0.000	0.000	0.000	0.000
13	A	18	TYR	0	-0.077	-0.051	17.383	0.009	0.009	0.000	0.000	0.000	0.000
14	A	19	THR	0	0.009	-0.012	18.627	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	20	GLY	0	-0.011	0.006	20.889	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	21	PRO	0	-0.007	-0.012	19.565	-0.006	-0.006	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.863	0.916	13.429	0.109	0.109	0.000	0.000	0.000	0.000
18	A	23	ASN	0	0.039	0.031	16.654	0.008	0.008	0.000	0.000	0.000	0.000
19	A	24	ALA	0	0.077	0.040	16.455	0.005	0.005	0.000	0.000	0.000	0.000
20	A	25	SER	0	-0.004	-0.002	18.045	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	26	LEU	0	0.062	0.010	21.203	0.008	0.008	0.000	0.000	0.000	0.000
22	A	27	ASP	-1	-0.848	-0.929	23.798	0.084	0.084	0.000	0.000	0.000	0.000
23	A	28	THR	0	0.005	0.002	17.892	-0.012	-0.012	0.000	0.000	0.000	0.000
24	A	29	LEU	0	0.011	0.018	18.858	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	30	LYS	1	0.851	0.909	20.594	-0.089	-0.089	0.000	0.000	0.000	0.000
26	A	31	ALA	0	-0.009	0.011	21.864	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	32	LEU	0	0.016	0.001	16.013	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	33	HIS	0	-0.023	-0.009	19.767	0.015	0.015	0.000	0.000	0.000	0.000
29	A	34	PHE	0	0.040	0.028	21.779	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	35	ALA	0	0.003	0.002	20.798	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	36	HIS	0	0.059	0.036	15.463	-0.013	-0.013	0.000	0.000	0.000	0.000
32	A	37	PRO	0	0.021	0.005	20.107	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	38	GLN	0	-0.068	-0.041	22.708	-0.016	-0.016	0.000	0.000	0.000	0.000
34	A	39	ALA	0	0.008	0.032	20.360	-0.012	-0.012	0.000	0.000	0.000	0.000
35	A	40	ILE	0	-0.031	0.003	15.857	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	41	PRO	0	-0.008	0.011	20.099	0.016	0.016	0.000	0.000	0.000	0.000
37	A	42	PHE	0	0.012	0.009	21.060	0.011	0.011	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.822	-0.936	20.902	0.018	0.018	0.000	0.000	0.000	0.000
39	A	44	ASN	0	-0.030	-0.029	21.991	0.009	0.009	0.000	0.000	0.000	0.000
40	A	45	ILE	0	0.008	0.013	22.972	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	46	ASP	-1	-0.809	-0.889	18.832	0.007	0.007	0.000	0.000	0.000	0.000
42	A	47	PRO	0	0.037	0.011	21.038	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	48	PHE	0	-0.010	0.005	23.863	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.055	-0.026	24.607	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	50	GLY	0	-0.009	0.001	26.024	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	51	ARG	1	0.804	0.893	21.185	0.014	0.014	0.000	0.000	0.000	0.000
47	A	52	PRO	0	0.002	-0.005	18.093	0.011	0.011	0.000	0.000	0.000	0.000
48	A	53	VAL	0	0.059	0.039	16.074	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.893	0.946	12.217	-0.050	-0.050	0.000	0.000	0.000	0.000
50	A	55	LEU	0	0.032	0.005	12.048	-0.014	-0.014	0.000	0.000	0.000	0.000
51	A	56	ASP	-1	-0.851	-0.913	7.633	0.357	0.357	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.059	0.014	3.787	-0.901	-0.316	0.015	-0.202	-0.397	0.001
53	A	58	ALA	0	-0.025	-0.006	4.507	-0.487	-0.417	-0.001	-0.009	-0.060	0.000
54	A	59	ALA	0	0.039	0.011	5.580	-0.111	-0.111	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.042	-0.011	8.589	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	61	GLN	0	0.017	0.004	3.739	-0.093	0.023	0.000	-0.046	-0.069	0.000
57	A	62	ASP	-1	-0.923	-0.950	8.865	-0.339	-0.339	0.000	0.000	0.000	0.000
58	A	63	LYS	1	0.831	0.907	10.730	-0.042	-0.042	0.000	0.000	0.000	0.000
59	A	64	ILE	0	-0.027	-0.015	12.553	0.001	0.001	0.000	0.000	0.000	0.000
60	A	65	VAL	0	-0.048	-0.020	10.530	0.014	0.014	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.023	-0.020	9.517	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	67	GLY	0	0.014	0.016	13.426	0.021	0.021	0.000	0.000	0.000	0.000
63	A	68	GLY	0	-0.042	-0.015	15.856	0.024	0.024	0.000	0.000	0.000	0.000
64	A	69	ARG	1	0.800	0.888	16.870	0.038	0.038	0.000	0.000	0.000	0.000
65	A	70	GLY	0	0.042	0.009	17.768	0.004	0.004	0.000	0.000	0.000	0.000
66	A	71	GLY	0	-0.001	0.000	17.736	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	72	TYR	0	-0.002	-0.017	18.672	-0.010	-0.010	0.000	0.000	0.000	0.000
68	A	73	CYS	0	-0.020	-0.005	18.592	0.024	0.024	0.000	0.000	0.000	0.000
69	A	74	PHE	0	0.041	0.006	16.256	0.027	0.027	0.000	0.000	0.000	0.000
70	A	75	GLU	-1	-0.786	-0.873	14.057	0.202	0.202	0.000	0.000	0.000	0.000
71	A	76	HIS	0	0.000	0.012	13.908	0.063	0.063	0.000	0.000	0.000	0.000
72	A	77	ASN	0	-0.032	-0.041	15.366	0.029	0.029	0.000	0.000	0.000	0.000
73	A	78	LEU	0	0.019	0.006	11.269	0.047	0.047	0.000	0.000	0.000	0.000
74	A	79	LEU	0	0.002	0.014	9.621	0.186	0.186	0.000	0.000	0.000	0.000
75	A	80	PHE	0	-0.013	-0.010	11.538	0.055	0.055	0.000	0.000	0.000	0.000
76	A	81	MET	0	0.019	0.012	10.762	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	82	HIS	0	-0.018	-0.014	7.448	0.438	0.438	0.000	0.000	0.000	0.000
78	A	83	ALA	0	0.025	0.021	8.819	0.000	0.000	0.000	0.000	0.000	0.000
79	A	84	LEU	0	-0.041	-0.023	10.625	-0.058	-0.058	0.000	0.000	0.000	0.000
80	A	85	LYS	1	0.953	0.967	9.459	-1.169	-1.169	0.000	0.000	0.000	0.000
81	A	86	ALA	0	-0.038	-0.007	7.275	-0.045	-0.045	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.074	-0.034	8.923	-0.144	-0.144	0.000	0.000	0.000	0.000
83	A	88	GLY	0	0.001	0.008	12.110	-0.068	-0.068	0.000	0.000	0.000	0.000
84	A	89	PHE	0	-0.078	-0.036	13.701	-0.046	-0.046	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.913	-0.935	14.537	0.369	0.369	0.000	0.000	0.000	0.000
86	A	91	VAL	0	-0.050	-0.042	13.902	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	92	GLY	0	-0.010	0.005	15.671	0.064	0.064	0.000	0.000	0.000	0.000
88	A	93	GLY	0	0.037	0.017	17.183	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	94	LEU	0	-0.007	0.006	18.102	-0.030	-0.030	0.000	0.000	0.000	0.000
90	A	95	ALA	0	0.060	0.023	21.125	0.018	0.018	0.000	0.000	0.000	0.000
91	A	96	ALA	0	-0.033	-0.013	23.627	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	97	ARG	1	0.861	0.925	26.909	-0.115	-0.115	0.000	0.000	0.000	0.000
93	A	98	VAL	0	0.017	0.009	28.109	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	99	LEU	0	-0.058	-0.027	30.634	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	100	TRP	0	0.007	0.013	32.235	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	101	GLY	0	-0.046	-0.014	34.196	0.000	0.000	0.000	0.000	0.000	0.000
97	A	102	GLN	0	-0.019	-0.013	36.816	0.000	0.000	0.000	0.000	0.000	0.000
98	A	103	SER	0	-0.026	-0.027	35.835	0.000	0.000	0.000	0.000	0.000	0.000
99	A	104	GLU	-1	-0.932	-0.958	37.833	0.046	0.046	0.000	0.000	0.000	0.000
100	A	105	ASP	-1	-0.873	-0.923	35.541	0.075	0.075	0.000	0.000	0.000	0.000
101	A	106	ALA	0	-0.032	-0.017	38.472	0.001	0.001	0.000	0.000	0.000	0.000
102	A	107	ILE	0	-0.060	-0.034	34.466	0.004	0.004	0.000	0.000	0.000	0.000
103	A	108	THR	0	0.033	0.015	32.405	0.002	0.002	0.000	0.000	0.000	0.000
104	A	109	ALA	0	0.047	0.017	28.962	0.006	0.006	0.000	0.000	0.000	0.000
105	A	110	ARG	1	0.826	0.907	26.189	-0.172	-0.172	0.000	0.000	0.000	0.000
106	A	111	SER	0	0.020	-0.001	25.189	0.015	0.015	0.000	0.000	0.000	0.000
107	A	112	HIS	0	-0.018	-0.027	22.827	0.002	0.002	0.000	0.000	0.000	0.000
108	A	113	MET	0	0.012	0.028	15.096	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	114	LEU	0	-0.024	-0.003	20.826	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.018	-0.007	15.953	0.035	0.035	0.000	0.000	0.000	0.000
111	A	116	ARG	1	0.869	0.923	19.720	-0.274	-0.274	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.004	-0.023	18.388	0.046	0.046	0.000	0.000	0.000	0.000
113	A	118	GLU	-1	-0.730	-0.813	20.159	0.187	0.187	0.000	0.000	0.000	0.000
114	A	119	LEU	0	-0.033	-0.025	21.068	0.007	0.007	0.000	0.000	0.000	0.000
115	A	120	ASP	-1	-0.900	-0.951	23.270	0.105	0.105	0.000	0.000	0.000	0.000
116	A	121	GLY	0	0.027	0.022	25.005	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	122	ARG	1	0.816	0.914	26.414	-0.131	-0.131	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.002	-0.022	24.646	0.010	0.010	0.000	0.000	0.000	0.000
119	A	124	TYR	0	-0.031	-0.022	23.500	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	125	ILE	0	-0.003	0.003	23.489	0.022	0.022	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.007	-0.015	20.112	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.739	-0.847	21.186	0.207	0.207	0.000	0.000	0.000	0.000
123	A	128	VAL	0	0.001	0.010	18.148	-0.025	-0.025	0.000	0.000	0.000	0.000
124	A	129	GLY	0	0.026	0.009	20.487	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	130	PHE	0	-0.066	-0.034	21.318	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	131	GLY	0	0.027	-0.003	24.901	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	132	GLY	0	-0.072	-0.033	26.532	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	133	LEU	0	0.006	-0.007	28.715	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	134	THR	0	0.007	0.022	24.629	0.005	0.005	0.000	0.000	0.000	0.000
130	A	135	LEU	0	0.026	0.036	25.458	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	136	THR	0	-0.029	-0.039	25.204	0.009	0.009	0.000	0.000	0.000	0.000
132	A	137	ALA	0	-0.002	-0.012	25.517	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	138	PRO	0	0.021	0.022	23.048	0.004	0.004	0.000	0.000	0.000	0.000
134	A	139	LEU	0	-0.042	-0.021	24.988	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	140	LEU	0	-0.019	-0.004	27.248	0.013	0.013	0.000	0.000	0.000	0.000
136	A	141	LEU	0	0.017	0.008	27.497	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.833	-0.908	29.981	0.088	0.088	0.000	0.000	0.000	0.000
138	A	143	PRO	0	0.000	-0.005	33.655	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	144	GLY	0	-0.025	-0.011	36.180	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	145	ARG	1	0.808	0.901	34.787	-0.090	-0.090	0.000	0.000	0.000	0.000
141	A	146	GLU	-1	-0.870	-0.944	36.084	0.066	0.066	0.000	0.000	0.000	0.000
142	A	147	GLN	0	-0.043	-0.019	31.266	0.002	0.002	0.000	0.000	0.000	0.000
143	A	148	LYS	1	0.958	0.964	34.210	-0.056	-0.056	0.000	0.000	0.000	0.000
144	A	149	THR	0	-0.001	-0.002	30.053	0.005	0.005	0.000	0.000	0.000	0.000
145	A	150	PRO	0	-0.017	-0.015	28.528	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	151	HIS	0	0.017	0.033	29.577	0.001	0.001	0.000	0.000	0.000	0.000
147	A	152	GLU	-1	-0.814	-0.877	33.307	0.063	0.063	0.000	0.000	0.000	0.000
148	A	153	PRO	0	-0.065	-0.020	33.891	0.004	0.004	0.000	0.000	0.000	0.000
149	A	154	PHE	0	0.051	0.008	30.736	0.001	0.001	0.000	0.000	0.000	0.000
150	A	155	ARG	1	0.861	0.928	34.191	-0.071	-0.071	0.000	0.000	0.000	0.000
151	A	156	ILE	0	0.035	0.026	29.533	0.003	0.003	0.000	0.000	0.000	0.000
152	A	157	VAL	0	-0.031	-0.013	33.901	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	158	GLU	-1	-0.879	-0.951	35.446	0.106	0.106	0.000	0.000	0.000	0.000
154	A	159	ALA	0	-0.061	-0.031	36.643	-0.007	-0.007	0.000	0.000	0.000	0.000
155	A	160	ASP	-1	-0.884	-0.945	38.118	0.085	0.085	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.897	-0.950	35.439	0.097	0.097	0.000	0.000	0.000	0.000
157	A	162	HIS	0	-0.157	-0.086	32.801	0.005	0.005	0.000	0.000	0.000	0.000
158	A	163	PHE	0	0.052	0.042	30.224	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	164	ARG	1	0.890	0.932	32.236	-0.080	-0.080	0.000	0.000	0.000	0.000
160	A	165	LEU	0	0.031	0.037	28.245	-0.004	-0.004	0.000	0.000	0.000	0.000
161	A	166	GLN	0	-0.015	-0.023	32.082	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	167	ALA	0	0.063	0.040	33.487	0.002	0.002	0.000	0.000	0.000	0.000
163	A	168	ALA	0	-0.016	0.002	35.416	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	169	ILE	0	0.017	-0.010	35.017	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.005	-0.004	39.450	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	171	GLY	0	-0.028	-0.009	42.875	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	172	ASP	-1	-0.816	-0.871	42.238	0.047	0.047	0.000	0.000	0.000	0.000
168	A	173	TRP	0	-0.053	-0.025	36.461	0.004	0.004	0.000	0.000	0.000	0.000
169	A	174	ARG	1	0.847	0.912	37.531	-0.054	-0.054	0.000	0.000	0.000	0.000
170	A	175	SER	0	0.002	-0.007	35.566	0.004	0.004	0.000	0.000	0.000	0.000
171	A	176	LEU	0	0.027	0.019	29.350	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	177	TYR	0	-0.005	-0.047	25.598	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	178	ARG	1	0.910	0.973	31.089	-0.103	-0.103	0.000	0.000	0.000	0.000
174	A	179	PHE	0	-0.001	-0.002	27.026	0.005	0.005	0.000	0.000	0.000	0.000
175	A	180	ASP	-1	-0.760	-0.874	27.952	0.157	0.157	0.000	0.000	0.000	0.000
176	A	181	LEU	0	-0.002	-0.024	25.917	0.014	0.014	0.000	0.000	0.000	0.000
177	A	182	GLN	0	0.023	0.029	24.423	0.007	0.007	0.000	0.000	0.000	0.000
178	A	183	PRO	0	-0.008	0.003	20.135	0.006	0.006	0.000	0.000	0.000	0.000
179	A	184	GLN	0	-0.097	-0.044	19.219	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	185	TYR	0	-0.016	-0.019	15.248	0.068	0.068	0.000	0.000	0.000	0.000
181	A	186	GLU	-1	-0.861	-0.952	9.669	1.333	1.333	0.000	0.000	0.000	0.000
182	A	187	VAL	0	0.013	0.008	14.009	-0.050	-0.050	0.000	0.000	0.000	0.000
183	A	188	ASP	-1	-0.794	-0.882	16.159	0.263	0.263	0.000	0.000	0.000	0.000
184	A	189	TYR	0	0.019	-0.024	15.540	-0.030	-0.030	0.000	0.000	0.000	0.000
185	A	190	SER	0	-0.074	-0.039	15.361	-0.047	-0.047	0.000	0.000	0.000	0.000
186	A	191	VAL	0	0.021	0.011	17.252	-0.037	-0.037	0.000	0.000	0.000	0.000
187	A	192	THR	0	-0.023	-0.010	20.915	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	193	ASN	0	0.015	0.012	17.452	-0.025	-0.025	0.000	0.000	0.000	0.000
189	A	194	TYR	0	0.007	0.030	20.196	-0.024	-0.024	0.000	0.000	0.000	0.000
190	A	195	PHE	0	0.030	0.028	21.711	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	196	LEU	0	-0.016	-0.015	23.078	-0.014	-0.014	0.000	0.000	0.000	0.000
192	A	197	SER	0	-0.017	-0.007	21.251	-0.014	-0.014	0.000	0.000	0.000	0.000
193	A	198	THR	0	-0.047	-0.036	23.045	-0.015	-0.015	0.000	0.000	0.000	0.000
194	A	199	SER	0	0.026	0.030	25.752	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	200	PRO	0	0.013	0.001	28.894	0.001	0.001	0.000	0.000	0.000	0.000
196	A	201	THR	0	-0.040	-0.022	31.704	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	202	SER	0	-0.043	-0.032	26.708	0.004	0.004	0.000	0.000	0.000	0.000
198	A	203	HIS	0	0.023	-0.001	27.976	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	204	PHE	0	-0.053	-0.038	25.499	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	205	LEU	0	0.031	0.022	25.926	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	206	SER	0	-0.005	0.011	29.066	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	207	SER	0	0.009	-0.013	30.966	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	208	VAL	0	0.018	0.039	28.764	0.004	0.004	0.000	0.000	0.000	0.000
204	A	209	ILE	0	-0.052	-0.039	27.594	0.002	0.002	0.000	0.000	0.000	0.000
205	A	210	ALA	0	0.004	-0.004	26.522	0.003	0.003	0.000	0.000	0.000	0.000
206	A	211	ALA	0	-0.009	-0.001	26.237	0.000	0.000	0.000	0.000	0.000	0.000
207	A	212	ARG	1	0.802	0.900	23.111	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	213	ALA	0	-0.030	0.000	26.163	-0.003	-0.003	0.000	0.000	0.000	0.000
209	A	214	ALA	0	0.034	0.009	27.682	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	215	PRO	0	0.021	0.005	29.945	0.005	0.005	0.000	0.000	0.000	0.000
211	A	216	ASP	-1	-0.800	-0.868	31.902	0.024	0.024	0.000	0.000	0.000	0.000
212	A	217	ARG	1	0.827	0.887	33.545	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	218	ARG	1	0.794	0.869	28.916	-0.072	-0.072	0.000	0.000	0.000	0.000
214	A	219	TYR	0	0.008	-0.001	30.274	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	220	ALA	0	0.015	-0.002	30.311	0.006	0.006	0.000	0.000	0.000	0.000
216	A	221	LEU	0	0.008	0.011	30.641	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	222	ARG	1	0.942	0.965	31.135	-0.058	-0.058	0.000	0.000	0.000	0.000
218	A	223	GLY	0	0.029	0.013	33.019	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	224	ASN	0	0.022	0.014	34.766	0.001	0.001	0.000	0.000	0.000	0.000
220	A	225	ARG	1	0.889	0.959	36.769	-0.038	-0.038	0.000	0.000	0.000	0.000
221	A	226	LEU	0	0.034	0.012	34.173	0.004	0.004	0.000	0.000	0.000	0.000
222	A	227	SER	0	-0.043	-0.027	35.452	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	228	ILE	0	0.000	0.006	35.029	0.002	0.002	0.000	0.000	0.000	0.000
224	A	229	HIS	0	-0.024	-0.015	34.629	0.000	0.000	0.000	0.000	0.000	0.000
225	A	230	HIS	0	0.028	0.017	36.080	0.002	0.002	0.000	0.000	0.000	0.000
226	A	231	LEU	0	0.023	0.006	35.584	0.002	0.002	0.000	0.000	0.000	0.000
227	A	232	GLY	0	-0.027	-0.001	38.245	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	233	GLY	0	0.002	-0.015	40.974	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	234	ARG	1	0.835	0.883	42.131	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	235	THR	0	-0.029	-0.001	39.289	0.001	0.001	0.000	0.000	0.000	0.000
231	A	236	GLU	-1	-0.835	-0.889	40.178	0.018	0.018	0.000	0.000	0.000	0.000
232	A	237	GLN	0	0.020	-0.001	39.823	0.005	0.005	0.000	0.000	0.000	0.000
233	A	238	THR	0	-0.024	-0.007	39.639	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	239	GLU	-1	-0.948	-0.964	39.873	0.020	0.020	0.000	0.000	0.000	0.000
235	A	240	ILE	0	-0.061	-0.029	35.841	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	241	ALA	0	0.055	0.021	39.955	0.001	0.001	0.000	0.000	0.000	0.000
237	A	242	THR	0	-0.025	-0.043	40.553	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	243	ALA	0	0.053	0.014	36.352	0.001	0.001	0.000	0.000	0.000	0.000
239	A	244	ALA	0	0.030	0.014	35.653	0.000	0.000	0.000	0.000	0.000	0.000
240	A	245	ASP	-1	-0.756	-0.857	36.368	0.001	0.001	0.000	0.000	0.000	0.000
241	A	246	LEU	0	-0.037	-0.011	32.911	0.001	0.001	0.000	0.000	0.000	0.000
242	A	247	ALA	0	-0.008	-0.010	31.800	0.001	0.001	0.000	0.000	0.000	0.000
243	A	248	ASP	-1	-0.820	-0.907	31.689	-0.014	-0.014	0.000	0.000	0.000	0.000
244	A	249	THR	0	-0.061	-0.038	33.249	0.000	0.000	0.000	0.000	0.000	0.000
245	A	250	LEU	0	-0.038	-0.029	27.873	0.002	0.002	0.000	0.000	0.000	0.000
246	A	251	GLN	0	0.008	0.001	28.015	0.002	0.002	0.000	0.000	0.000	0.000
247	A	252	GLY	0	-0.016	0.000	29.019	-0.004	-0.004	0.000	0.000	0.000	0.000
248	A	253	LEU	0	-0.057	-0.019	30.875	0.000	0.000	0.000	0.000	0.000	0.000
249	A	254	LEU	0	-0.015	-0.009	28.084	0.002	0.002	0.000	0.000	0.000	0.000
250	A	255	GLY	0	0.053	0.045	26.126	0.005	0.005	0.000	0.000	0.000	0.000
251	A	256	ILE	0	-0.053	-0.026	23.848	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	257	ILE	0	0.028	0.010	21.125	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	258	ILE	0	0.013	0.003	23.759	0.009	0.009	0.000	0.000	0.000	0.000
254	A	259	PRO	0	-0.041	-0.022	21.731	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	260	ASP	-1	-0.807	-0.895	24.207	-0.035	-0.035	0.000	0.000	0.000	0.000
256	A	261	ARG	1	0.833	0.910	27.434	0.022	0.022	0.000	0.000	0.000	0.000
257	A	262	THR	0	-0.006	0.000	30.522	0.005	0.005	0.000	0.000	0.000	0.000
258	A	263	ALA	0	0.027	0.012	29.055	0.004	0.004	0.000	0.000	0.000	0.000
259	A	264	PHE	0	0.042	0.010	28.648	0.005	0.005	0.000	0.000	0.000	0.000
260	A	265	GLU	-1	-0.821	-0.916	30.891	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	266	ALA	0	-0.076	-0.031	33.875	0.002	0.002	0.000	0.000	0.000	0.000
262	A	267	LYS	1	0.875	0.926	29.976	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	268	VAL	0	-0.033	-0.006	33.040	0.004	0.004	0.000	0.000	0.000	0.000
264	A	269	ARG	1	0.896	0.946	35.136	0.004	0.004	0.000	0.000	0.000	0.000
265	A	270	GLU	-1	-0.838	-0.886	34.120	0.013	0.013	0.000	0.000	0.000	0.000
266	A	271	THR	0	-0.052	-0.051	33.235	0.002	0.002	0.000	0.000	0.000	0.000
267	A	272	LYS	1	0.900	0.964	36.619	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	273	ILE	0	-0.044	0.007	33.094	0.001	0.001	0.000	0.000	0.000	0.000
269	A	274	VAL	0	-0.038	-0.022	37.578	0.001	0.001	0.000	0.000	0.000	0.000
270	A	275	GLU	-1	-0.956	-0.962	39.890	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:PRO)