FMO DATABASE

FMODB ID: K9NV3

Calculation Name: 1VBF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VBF

Chain ID: A

ChEMBL ID:

UniProt ID: Q972K9

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	224
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2736966.1866
FMO2-HF: Nuclear repulsion	2649110.643601
FMO2-HF: Total energy	-87855.542999
FMO2-MP2: Total energy	-88115.405021

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:1:ALA)

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

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.
-9.57	-5.159	0.948	-2.032	-3.329	0.002

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : 0.004

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	GLU	-1	-0.669	-0.814	3.781	-3.349	-0.984	-0.001	-1.188	-1.177	0.006
4	A	4	LYS	1	0.952	0.974	5.979	1.302	1.302	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.894	-0.965	2.631	0.270	0.867	0.313	-0.204	-0.707	-0.001
6	A	6	GLU	-1	-0.960	-0.989	2.636	-5.901	-5.063	0.586	-0.462	-0.963	-0.004
7	A	7	ILE	0	-0.020	-0.014	4.559	0.439	0.509	-0.001	-0.011	-0.058	0.000
8	A	8	LEU	0	0.012	0.001	7.433	0.177	0.177	0.000	0.000	0.000	0.000
9	A	9	ARG	1	0.829	0.916	3.134	-2.707	-2.166	0.051	-0.167	-0.424	0.001
10	A	10	LYS	1	0.905	0.957	8.149	0.723	0.723	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.049	0.012	10.682	0.020	0.020	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.932	0.970	13.313	-0.023	-0.023	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.053	-0.026	16.202	0.038	0.038	0.000	0.000	0.000	0.000
14	A	14	GLN	0	0.017	0.009	15.970	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.831	-0.941	17.412	-0.016	-0.016	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.006	0.001	16.162	-0.017	-0.017	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.004	0.009	13.316	-0.041	-0.041	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.978	-0.996	14.225	0.008	0.008	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.005	-0.002	16.672	-0.015	-0.015	0.000	0.000	0.000	0.000
20	A	20	PHE	0	-0.037	-0.030	9.755	-0.043	-0.043	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.068	-0.030	11.713	-0.027	-0.027	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.883	0.939	13.943	0.064	0.064	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.011	0.016	17.310	0.002	0.002	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.818	-0.899	16.893	-0.379	-0.379	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.865	0.920	15.513	0.601	0.601	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.057	-0.054	17.849	0.008	0.008	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.023	0.005	19.370	0.018	0.018	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.022	-0.004	20.950	0.014	0.014	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.030	0.023	18.565	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	PRO	0	0.037	0.015	22.890	0.014	0.014	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.899	-0.949	23.977	-0.291	-0.291	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.010	-0.023	23.970	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.022	-0.020	21.433	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.935	0.983	19.912	0.228	0.228	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.889	-0.926	17.108	-0.552	-0.552	0.000	0.000	0.000	0.000
36	A	36	TYR	0	-0.018	-0.021	15.498	-0.091	-0.091	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.068	-0.016	15.301	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.009	-0.026	10.257	0.037	0.037	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.001	0.012	10.307	-0.337	-0.337	0.000	0.000	0.000	0.000
40	A	40	HIS	0	0.035	0.020	11.275	0.139	0.139	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.092	-0.070	9.439	0.250	0.250	0.000	0.000	0.000	0.000
42	A	42	HIS	0	-0.040	-0.026	9.545	0.264	0.264	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.919	-0.954	14.111	-0.568	-0.568	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.053	-0.019	17.306	0.007	0.007	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.008	-0.002	18.213	0.005	0.005	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.027	0.017	21.838	0.033	0.033	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.038	-0.013	24.251	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.015	-0.016	27.611	0.017	0.017	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.013	-0.005	30.667	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.006	-0.003	31.703	0.009	0.009	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.027	-0.007	28.294	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	ASN	0	0.065	0.025	24.046	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.045	-0.011	21.145	0.014	0.014	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.043	-0.001	19.104	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.022	0.042	16.053	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	56	LEU	0	0.074	0.023	12.285	0.030	0.030	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.023	0.019	11.724	0.092	0.092	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.001	-0.008	13.055	0.073	0.073	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.029	0.001	16.637	0.058	0.058	0.000	0.000	0.000	0.000
60	A	60	ILE	0	0.019	-0.007	13.077	0.050	0.050	0.000	0.000	0.000	0.000
61	A	61	PHE	0	-0.004	0.005	15.108	0.053	0.053	0.000	0.000	0.000	0.000
62	A	62	MET	0	0.002	0.001	16.360	0.039	0.039	0.000	0.000	0.000	0.000
63	A	63	LEU	0	-0.035	-0.011	18.876	0.029	0.029	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.781	-0.908	16.369	-0.086	-0.086	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.930	-0.964	18.832	-0.078	-0.078	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.053	-0.027	21.109	0.018	0.018	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.864	-0.936	22.450	-0.022	-0.022	0.000	0.000	0.000	0.000
68	A	68	LEU	0	0.005	0.022	21.702	0.009	0.009	0.000	0.000	0.000	0.000
69	A	69	HIS	1	0.836	0.914	23.785	0.040	0.040	0.000	0.000	0.000	0.000
70	A	70	LYS	1	1.045	1.014	24.901	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	71	GLY	0	-0.009	-0.037	28.120	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	GLN	0	0.011	0.006	27.819	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.896	0.949	31.363	0.052	0.052	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.007	-0.015	27.612	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.030	-0.003	30.864	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.766	-0.832	26.017	-0.179	-0.179	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.038	-0.024	29.902	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.000	-0.011	29.620	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.032	-0.034	28.009	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.016	0.012	26.979	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.018	-0.035	21.660	0.008	0.008	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.042	0.019	25.871	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	TYR	0	0.029	0.013	15.777	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.000	-0.009	17.733	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	85	THR	0	0.025	-0.012	21.891	0.012	0.012	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.010	-0.001	22.315	0.018	0.018	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.037	-0.022	17.092	0.015	0.015	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.011	0.006	21.201	0.020	0.020	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.025	-0.003	24.038	0.017	0.017	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.911	-0.955	21.610	-0.084	-0.084	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.091	-0.031	20.224	0.015	0.015	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.056	-0.035	24.185	0.015	0.015	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.985	-0.928	27.644	-0.044	-0.044	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.887	0.957	31.250	0.060	0.060	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.016	0.005	27.900	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.043	-0.002	31.291	0.001	0.001	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.004	-0.002	29.391	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.048	-0.002	32.207	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.779	-0.909	31.520	-0.172	-0.172	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.007	0.002	34.068	0.007	0.007	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.029	-0.011	34.218	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.858	-0.941	35.624	-0.105	-0.105	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.922	0.956	35.419	0.125	0.125	0.000	0.000	0.000	0.000
104	A	104	MET	0	-0.002	0.017	28.174	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	105	TYR	0	0.008	0.014	32.182	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.005	-0.011	33.826	0.003	0.003	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.110	-0.071	25.899	0.007	0.007	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.052	0.013	29.343	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.011	0.000	30.265	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.891	0.947	32.046	0.141	0.141	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.027	-0.008	26.260	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	LEU	0	0.011	0.003	26.874	0.000	0.000	0.000	0.000	0.000	0.000
113	A	113	SER	0	-0.048	-0.014	29.717	0.010	0.010	0.000	0.000	0.000	0.000
114	A	114	TYR	0	-0.064	-0.015	26.593	0.009	0.009	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.010	0.006	23.498	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	ASN	0	-0.009	-0.003	29.924	0.002	0.002	0.000	0.000	0.000	0.000
117	A	117	ASN	0	-0.038	-0.030	28.657	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	ILE	0	0.034	0.010	27.588	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.861	0.936	32.097	0.072	0.072	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.027	0.010	31.044	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	ILE	0	-0.020	-0.013	34.954	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	LEU	0	0.023	0.025	36.426	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.008	-0.023	37.754	0.007	0.007	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.770	-0.906	37.773	-0.102	-0.102	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.053	0.018	35.365	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	THR	0	0.005	0.021	36.296	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.037	-0.033	37.931	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.039	-0.011	36.798	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	TYR	0	-0.032	-0.033	37.867	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.759	-0.908	39.556	-0.051	-0.051	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.834	-0.918	42.164	-0.059	-0.059	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.960	-0.974	38.560	-0.057	-0.057	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.814	0.930	39.424	0.053	0.053	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.048	-0.027	39.091	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.053	0.026	33.911	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ASP	-1	-0.876	-0.938	31.566	-0.044	-0.044	0.000	0.000	0.000	0.000
137	A	137	ARG	1	0.772	0.876	26.930	0.064	0.064	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.019	0.016	29.882	0.000	0.000	0.000	0.000	0.000	0.000
139	A	139	VAL	0	0.023	0.020	24.369	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.028	-0.013	27.531	0.004	0.004	0.000	0.000	0.000	0.000
141	A	141	TRP	0	-0.027	-0.020	21.173	-0.021	-0.021	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.022	-0.003	26.722	-0.011	-0.011	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.036	-0.006	29.109	0.011	0.011	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.046	0.012	30.619	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	PRO	0	0.004	-0.001	34.123	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.005	-0.010	37.099	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.008	0.002	34.478	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	148	LEU	0	0.041	0.022	33.540	0.004	0.004	0.000	0.000	0.000	0.000
149	A	149	CYS	0	0.005	-0.005	36.922	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.961	1.010	39.847	0.065	0.065	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.051	0.010	34.861	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	TYR	0	0.025	0.001	35.813	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.901	-0.967	37.305	-0.052	-0.052	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.059	-0.031	38.211	0.003	0.003	0.000	0.000	0.000	0.000
155	A	155	LEU	0	0.013	0.041	32.844	0.000	0.000	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.957	0.969	35.937	0.038	0.038	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.879	-0.974	37.153	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.025	0.034	35.665	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	GLY	0	-0.061	-0.028	33.005	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	ILE	0	0.030	0.012	27.138	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	MET	0	-0.022	-0.011	29.899	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.011	0.009	23.451	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.003	-0.005	27.278	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.034	0.032	26.317	0.005	0.005	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.013	0.007	28.410	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.008	-0.006	31.520	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	VAL	0	0.051	0.023	33.209	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	168	GLY	0	0.002	-0.010	33.645	0.001	0.001	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.928	0.953	27.494	0.206	0.206	0.000	0.000	0.000	0.000
170	A	170	VAL	0	0.004	0.009	26.213	-0.015	-0.015	0.000	0.000	0.000	0.000
171	A	171	GLN	0	-0.013	0.025	27.465	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.966	0.993	26.835	0.105	0.105	0.000	0.000	0.000	0.000
173	A	173	LEU	0	0.024	0.010	21.865	0.004	0.004	0.000	0.000	0.000	0.000
174	A	174	TYR	0	-0.022	-0.021	25.681	0.012	0.012	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.975	1.010	24.757	0.068	0.068	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.034	-0.030	27.642	0.010	0.010	0.000	0.000	0.000	0.000
177	A	177	ILE	0	-0.026	-0.007	29.986	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.755	0.893	32.973	0.054	0.054	0.000	0.000	0.000	0.000
179	A	179	LYS	1	0.977	0.989	35.130	0.040	0.040	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.033	0.031	39.275	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.023	-0.001	41.391	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.065	-0.036	40.824	0.000	0.000	0.000	0.000	0.000	0.000
183	A	183	PRO	0	0.016	0.028	36.168	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	SER	0	-0.035	-0.010	32.755	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.004	-0.018	31.645	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.892	-0.940	25.521	-0.070	-0.070	0.000	0.000	0.000	0.000
187	A	187	ASN	0	-0.030	-0.020	26.453	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	188	LEU	0	0.020	0.001	21.887	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.013	0.009	21.652	-0.018	-0.018	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.975	-0.992	23.053	-0.173	-0.173	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.022	0.001	21.551	-0.030	-0.030	0.000	0.000	0.000	0.000
192	A	192	MET	0	-0.024	-0.027	23.058	0.018	0.018	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.022	-0.008	22.495	-0.018	-0.018	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.015	0.005	26.672	0.010	0.010	0.000	0.000	0.000	0.000
195	A	195	ARG	1	0.862	0.937	29.711	0.133	0.133	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.011	0.027	32.911	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.026	0.002	34.067	0.006	0.006	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.030	-0.004	37.388	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.001	0.002	40.254	0.001	0.001	0.000	0.000	0.000	0.000
200	A	200	TYR	0	-0.080	-0.033	40.123	0.003	0.003	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.025	0.022	38.138	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.076	-0.050	34.595	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.052	-0.043	39.613	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.897	-0.936	41.633	-0.091	-0.091	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.930	-0.971	39.296	-0.120	-0.120	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.085	-0.053	34.757	0.001	0.001	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.881	-0.943	37.562	-0.098	-0.098	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.850	-0.902	36.906	-0.138	-0.138	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.033	-0.021	39.065	0.004	0.004	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.881	-0.932	38.915	-0.109	-0.109	0.000	0.000	0.000	0.000
211	A	211	PHE	0	0.000	-0.023	37.200	0.005	0.005	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.843	0.929	41.780	0.097	0.097	0.000	0.000	0.000	0.000
213	A	213	VAL	0	0.040	0.021	44.544	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	ASN	0	0.077	0.048	41.282	0.006	0.006	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.841	0.928	45.439	0.089	0.089	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.035	-0.011	47.140	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	GLU	-1	-0.872	-0.937	48.072	-0.084	-0.084	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.877	0.927	43.442	0.106	0.106	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.002	-0.022	48.979	0.004	0.004	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.057	0.000	52.719	0.003	0.003	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.887	0.950	52.598	0.076	0.076	0.000	0.000	0.000	0.000
222	A	222	SER	0	-0.009	-0.015	55.599	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.017	-0.003	59.116	0.001	0.001	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.015	0.018	62.325	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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