FMO DATABASE

FMODB ID: MVKJZ

Calculation Name: 5F1P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5F1P

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0A0

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	249
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2730808.282557
FMO2-HF: Nuclear repulsion	2642736.787249
FMO2-HF: Total energy	-88071.495308
FMO2-MP2: Total energy	-88329.237047

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:VAL)

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

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.
0.691	2.503	0.009	-0.814	-1.005	-0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.015 / q_NPA : -0.030

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	ARG	1	0.903	0.933	3.348	-0.345	1.251	0.009	-0.774	-0.830	-0.001
4	A	4	LEU	0	-0.068	-0.039	5.782	0.483	0.483	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.886	-0.937	3.928	2.895	3.111	0.000	-0.040	-0.175	0.000
6	A	6	GLY	0	-0.010	0.002	6.067	-0.163	-0.163	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.846	0.938	9.419	0.390	0.390	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.008	0.006	11.534	0.042	0.042	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.005	-0.004	14.903	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.025	0.019	16.674	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.025	-0.009	18.402	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.042	0.024	21.259	0.011	0.011	0.000	0.000	0.000	0.000
13	A	13	GLY	0	-0.011	-0.001	24.511	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.027	-0.019	21.842	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.019	0.009	23.117	0.000	0.000	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.035	-0.025	24.962	0.002	0.002	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.009	-0.011	24.485	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.047	0.007	21.467	-0.007	-0.007	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.056	0.060	20.556	-0.022	-0.022	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.026	0.026	20.219	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.002	-0.010	17.034	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.041	-0.046	16.154	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.013	0.007	15.416	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.852	-0.944	14.768	-0.102	-0.102	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.776	0.891	8.905	0.693	0.693	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.006	-0.024	10.690	-0.114	-0.114	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.032	0.030	10.555	-0.041	-0.041	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.030	-0.006	8.675	0.073	0.073	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.877	-0.935	6.158	-2.102	-2.102	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.069	0.023	6.553	-0.169	-0.169	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.084	-0.023	7.606	0.114	0.114	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.913	0.959	10.913	-0.092	-0.092	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.026	-0.015	14.048	-0.045	-0.045	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.016	0.010	16.727	0.021	0.021	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.038	-0.023	18.310	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.037	0.016	21.887	0.012	0.012	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.828	-0.925	25.532	-0.070	-0.070	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.006	0.014	28.310	0.005	0.005	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.885	-0.949	29.943	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.059	0.025	29.216	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.021	-0.003	28.635	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.017	0.014	27.875	0.003	0.003	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.035	-0.002	23.852	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.055	-0.037	23.680	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.017	0.021	24.002	0.008	0.008	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.059	-0.017	19.808	0.004	0.004	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.004	-0.004	19.632	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.955	-0.979	19.229	0.040	0.040	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.840	0.932	17.771	0.071	0.071	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.065	-0.035	14.130	0.001	0.001	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.840	0.945	14.865	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.051	0.039	16.108	0.028	0.028	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.058	-0.043	17.720	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.966	-0.983	14.282	0.213	0.213	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.026	0.027	15.243	0.020	0.020	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.015	-0.027	15.526	-0.018	-0.018	0.000	0.000	0.000	0.000
57	A	57	HIS	0	0.010	0.009	12.196	0.018	0.018	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.034	0.009	15.145	-0.035	-0.035	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.020	0.018	17.598	0.011	0.011	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.031	0.014	21.357	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.041	-0.025	24.128	0.007	0.007	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.913	-0.959	26.852	-0.023	-0.023	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.065	-0.044	28.617	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.821	-0.919	31.334	-0.037	-0.037	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.004	-0.015	29.095	0.001	0.001	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.056	-0.022	33.100	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.894	-0.947	35.911	-0.023	-0.023	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.020	-0.022	35.238	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.004	-0.001	34.642	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.044	0.043	33.884	0.000	0.000	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.005	0.001	29.797	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.913	0.938	30.004	0.031	0.031	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.001	0.004	30.393	0.001	0.001	0.000	0.000	0.000	0.000
74	A	74	MET	0	0.008	0.022	26.030	0.002	0.002	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.009	-0.019	24.958	0.001	0.001	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.031	-0.012	25.500	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.035	0.018	26.782	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.021	0.009	21.880	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.060	-0.028	21.986	0.007	0.007	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.990	-0.990	22.974	0.036	0.036	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.953	-0.960	20.955	0.064	0.064	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.040	-0.039	17.599	0.017	0.017	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.005	0.005	18.664	0.013	0.013	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.056	-0.038	19.384	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.026	-0.026	18.427	0.000	0.000	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.784	-0.870	14.384	-0.096	-0.096	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.014	-0.017	12.974	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.002	0.016	17.457	0.021	0.021	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.025	-0.030	19.223	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	90	ASN	0	0.000	-0.002	21.227	0.019	0.019	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.020	-0.024	22.167	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.052	0.040	26.137	0.010	0.010	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.028	0.019	29.347	0.001	0.001	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.041	0.014	30.300	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.055	-0.060	31.730	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.022	0.024	34.736	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.033	0.017	36.597	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.010	0.012	36.704	0.001	0.001	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.020	-0.011	36.480	0.000	0.000	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.069	-0.050	38.559	0.001	0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.009	0.001	41.650	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.827	-0.889	39.843	-0.051	-0.051	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.040	0.018	42.515	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.021	-0.010	45.329	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.032	0.001	46.742	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.080	-0.031	48.664	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.902	-0.952	50.176	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.077	-0.021	47.322	0.000	0.000	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.826	-0.911	47.452	-0.029	-0.029	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.007	-0.024	47.083	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.841	-0.923	46.977	-0.030	-0.030	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.021	-0.001	42.228	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	113	TRP	0	-0.005	0.023	42.361	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.879	-0.931	42.069	-0.038	-0.038	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.886	0.941	40.224	0.034	0.034	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.006	-0.036	37.437	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.043	-0.013	37.286	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.883	0.935	37.311	0.033	0.033	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.010	0.004	33.912	0.000	0.000	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.000	-0.005	32.789	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.026	-0.004	32.311	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.023	-0.028	33.528	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.084	0.060	32.708	0.001	0.001	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.025	0.016	28.898	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.053	-0.004	29.373	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.010	-0.002	31.387	0.001	0.001	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.055	0.031	27.036	0.003	0.003	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.012	-0.035	26.565	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.056	-0.036	27.662	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.030	-0.013	28.804	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.050	0.026	23.699	0.004	0.004	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.028	-0.015	24.709	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.015	-0.007	25.493	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	HIS	0	0.030	0.018	22.946	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.024	-0.004	19.742	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.024	-0.016	21.297	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.030	-0.011	23.365	0.000	0.000	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.828	0.925	14.391	0.029	0.029	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.019	-0.006	18.682	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.030	-0.010	19.902	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.008	0.001	17.194	0.002	0.002	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.137	-0.046	16.932	-0.013	-0.013	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.061	0.025	19.409	0.005	0.005	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.006	-0.015	17.265	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.013	-0.014	21.776	0.010	0.010	0.000	0.000	0.000	0.000
146	A	146	THR	0	-0.011	0.013	23.323	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.028	0.017	25.707	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.058	0.013	27.657	-0.008	-0.008	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.025	-0.006	27.913	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.025	0.025	29.479	0.007	0.007	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.023	0.020	32.618	0.001	0.001	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.007	-0.074	35.068	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	SER	0	-0.002	-0.049	37.031	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.047	0.075	37.616	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.888	-0.942	38.552	-0.061	-0.061	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.107	-0.053	41.228	0.003	0.003	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.022	-0.013	41.588	0.004	0.004	0.000	0.000	0.000	0.000
158	A	158	HIS	0	-0.062	-0.014	37.406	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.042	0.029	39.541	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.038	0.021	40.883	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.038	-0.041	31.502	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.008	0.010	36.067	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.006	-0.005	37.250	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.030	-0.022	35.870	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.985	0.999	31.262	0.093	0.093	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.008	-0.006	33.086	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.002	0.005	34.969	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.025	0.008	28.972	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.008	0.011	30.209	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.030	-0.016	31.352	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	LEU	0	0.021	0.010	30.164	0.000	0.000	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.036	0.000	26.361	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.963	0.986	28.463	0.092	0.092	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.005	0.017	30.712	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.007	-0.002	26.699	0.003	0.003	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.019	0.007	26.677	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.034	-0.023	27.616	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.101	-0.058	30.857	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.008	-0.003	26.687	0.005	0.005	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.066	0.049	25.775	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.900	0.946	25.972	0.057	0.057	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.052	-0.026	26.498	0.005	0.005	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.045	0.029	22.616	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.030	-0.008	21.157	-0.014	-0.014	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.931	0.976	15.537	0.251	0.251	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.052	-0.005	22.019	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.016	-0.003	20.616	0.017	0.017	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.014	0.009	23.671	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.002	0.003	19.997	-0.010	-0.010	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.021	-0.022	24.649	0.013	0.013	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.014	-0.006	24.763	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.037	0.019	26.577	0.010	0.010	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.000	0.001	28.973	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.045	-0.018	24.034	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.019	0.009	26.519	0.008	0.008	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.019	-0.011	24.737	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.825	0.899	18.889	0.136	0.136	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.028	0.033	24.811	0.003	0.003	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.824	-0.936	27.589	-0.050	-0.050	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.829	0.913	27.864	0.047	0.047	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.873	-0.940	24.968	-0.093	-0.093	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.034	-0.014	29.786	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.009	-0.009	32.985	0.002	0.002	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.057	0.027	32.377	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.917	0.961	33.802	0.047	0.047	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.038	0.017	34.713	0.000	0.000	0.000	0.000	0.000	0.000
207	A	207	MET	0	0.005	-0.001	34.034	0.002	0.002	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.040	-0.012	30.880	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.032	-0.006	34.056	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.011	0.007	36.111	0.000	0.000	0.000	0.000	0.000	0.000
211	A	211	HIS	0	-0.060	-0.034	29.271	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.006	0.013	30.674	0.003	0.003	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.074	-0.031	25.707	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.009	-0.008	27.568	0.003	0.003	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.761	0.859	20.730	0.166	0.166	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.045	0.029	27.566	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.022	0.014	24.422	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.958	0.980	20.090	0.159	0.159	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.044	0.010	20.478	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.745	-0.867	16.130	-0.183	-0.183	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.800	-0.867	16.640	-0.232	-0.232	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.009	0.007	18.773	-0.016	-0.016	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.041	0.026	15.285	-0.018	-0.018	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.018	-0.018	13.683	-0.072	-0.072	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.016	0.004	14.699	-0.047	-0.047	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.019	0.007	15.929	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.012	-0.003	10.043	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.026	-0.016	12.494	-0.042	-0.042	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.021	-0.018	14.108	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.002	-0.001	13.497	0.031	0.031	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.049	-0.014	9.931	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.846	-0.944	10.340	-0.382	-0.382	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.989	-0.986	11.040	-0.716	-0.716	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.016	0.002	12.922	0.059	0.059	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.048	-0.028	15.441	0.065	0.065	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.027	-0.012	17.112	0.035	0.035	0.000	0.000	0.000	0.000
237	A	237	ILE	0	0.001	0.006	18.869	0.022	0.022	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.031	0.011	21.024	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.010	0.001	23.720	0.008	0.008	0.000	0.000	0.000	0.000
240	A	240	GLN	0	-0.070	-0.030	24.207	0.013	0.013	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.017	-0.021	25.473	0.001	0.001	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.024	0.019	20.514	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.005	-0.001	24.866	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.030	-0.008	21.760	-0.007	-0.007	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.761	-0.903	24.687	-0.111	-0.111	0.000	0.000	0.000	0.000
246	A	246	GLY	0	-0.008	0.003	26.258	0.008	0.008	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.031	-0.002	27.551	0.007	0.007	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.043	-0.002	30.648	0.006	0.006	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.049	-0.025	32.205	0.006	0.006	0.000	0.000	0.000	0.000

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