FMO DATABASE

FMODB ID: 7285K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2731569.927201
FMO2-HF: Nuclear repulsion	2643497.687621
FMO2-HF: Total energy	-88072.23958
FMO2-MP2: Total energy	-88329.947448

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.
-9.773	-6.057	0.072	-2.033	-1.755	-0.008

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 : -0.005 / q_NPA : -0.008

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	0.830	0.887	3.365	-0.151	1.793	0.006	-0.982	-0.968	0.001
4	A	4	LEU	0	-0.072	-0.040	5.789	0.938	0.938	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.872	-0.935	3.144	-6.715	-4.943	0.066	-1.051	-0.787	-0.009
6	A	6	GLY	0	-0.017	-0.001	6.103	0.553	0.553	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.765	0.881	9.317	1.277	1.277	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.005	0.008	11.567	-0.044	-0.044	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.012	0.003	14.897	0.037	0.037	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.016	0.012	16.706	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.021	-0.007	18.140	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.051	0.028	21.232	0.017	0.017	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.001	0.007	24.235	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.021	-0.015	21.668	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.021	0.019	22.783	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.031	-0.026	24.648	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.019	0.000	24.210	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.041	0.002	21.346	-0.023	-0.023	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.057	0.058	20.326	-0.046	-0.046	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.023	0.026	19.934	-0.044	-0.044	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.005	-0.016	16.866	-0.040	-0.040	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.035	-0.039	15.896	-0.078	-0.078	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.013	0.009	15.144	-0.106	-0.106	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.812	-0.896	14.475	-0.523	-0.523	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.776	0.882	9.083	1.077	1.077	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.000	-0.021	10.409	-0.232	-0.232	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.031	0.029	10.588	-0.244	-0.244	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.029	-0.005	8.400	-0.154	-0.154	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.854	-0.920	6.179	-3.099	-3.099	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.075	0.028	6.310	-0.825	-0.825	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.089	-0.025	7.281	0.296	0.296	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.909	0.962	10.624	0.658	0.658	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.032	-0.022	13.526	0.015	0.015	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.015	0.017	16.394	0.047	0.047	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.030	-0.019	18.445	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.033	0.010	21.903	0.030	0.030	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.836	-0.938	25.457	-0.247	-0.247	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.004	0.016	28.265	0.008	0.008	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.883	-0.940	29.762	-0.176	-0.176	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.056	0.021	29.195	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.020	-0.002	28.815	-0.011	-0.011	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.012	0.015	27.711	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.032	-0.017	24.043	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.023	-0.015	23.856	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.030	-0.016	24.162	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.043	-0.010	19.268	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.011	0.000	19.790	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.871	-0.918	19.376	-0.242	-0.242	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.780	0.878	17.345	0.385	0.385	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.059	-0.033	14.320	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.791	0.897	15.008	0.239	0.239	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.045	0.033	16.193	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.060	-0.042	17.825	0.015	0.015	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.969	-0.986	14.313	-0.269	-0.269	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.025	0.026	15.261	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.025	-0.029	15.542	0.018	0.018	0.000	0.000	0.000	0.000
57	A	57	HIS	0	0.006	0.009	12.427	0.060	0.060	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.032	0.009	15.008	-0.074	-0.074	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.005	0.012	17.652	0.046	0.046	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.031	0.026	21.332	-0.023	-0.023	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.056	-0.031	23.714	0.023	0.023	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.911	-0.957	26.720	-0.164	-0.164	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.049	-0.038	28.453	0.002	0.002	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.798	-0.903	31.117	-0.147	-0.147	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.000	-0.015	29.020	0.004	0.004	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.069	-0.022	33.111	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.839	-0.929	35.879	-0.121	-0.121	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.024	-0.020	35.248	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.012	-0.004	34.673	-0.007	-0.007	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.064	0.050	33.709	-0.009	-0.009	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.026	-0.008	29.861	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.883	0.913	29.971	0.129	0.129	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.000	0.005	30.311	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	74	MET	0	0.013	0.022	25.912	-0.015	-0.015	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.012	-0.021	24.975	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.032	-0.012	25.385	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.034	0.019	26.502	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.019	0.011	21.690	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.052	-0.026	21.640	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.991	-0.987	22.672	-0.165	-0.165	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.953	-0.961	20.371	-0.252	-0.252	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.031	-0.036	17.199	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.021	0.011	18.281	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.045	-0.032	19.384	0.019	0.019	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.030	-0.026	18.482	-0.015	-0.015	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.780	-0.855	14.705	-0.555	-0.555	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.002	-0.014	12.919	0.014	0.014	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.004	0.022	17.483	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.014	-0.011	19.223	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.005	-0.009	21.251	0.013	0.013	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.056	-0.050	21.805	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.045	0.034	25.922	0.015	0.015	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.030	0.019	29.116	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.020	0.001	29.851	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.036	-0.045	31.733	0.007	0.007	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.002	0.017	34.492	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.028	0.010	36.374	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.012	0.017	36.479	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.038	0.020	36.396	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.108	-0.072	38.367	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.019	0.006	41.443	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.818	-0.884	39.821	-0.113	-0.113	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.038	0.019	42.339	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.029	-0.005	45.174	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.028	-0.004	46.641	0.001	0.001	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.074	-0.025	48.540	0.001	0.001	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.908	-0.953	49.892	-0.067	-0.067	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.078	-0.023	47.149	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.803	-0.905	47.228	-0.081	-0.081	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.013	-0.022	46.889	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.867	-0.937	46.838	-0.089	-0.089	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.023	-0.002	42.126	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	113	TRP	0	-0.011	0.007	42.153	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.877	-0.928	42.035	-0.101	-0.101	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.896	0.938	38.689	0.119	0.119	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.002	-0.024	37.234	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.026	-0.008	37.282	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.858	0.917	37.428	0.110	0.110	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.006	0.005	33.790	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.009	-0.012	32.810	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.026	0.000	32.332	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.049	-0.035	33.550	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.089	0.059	32.735	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.023	0.016	28.970	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.043	-0.002	29.397	-0.008	-0.008	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.003	-0.006	31.379	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.061	0.032	27.119	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.007	-0.030	26.585	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.044	-0.016	27.687	0.001	0.001	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.027	-0.015	28.812	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.048	0.027	23.769	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.019	-0.013	24.736	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.021	-0.007	25.518	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	HIS	0	0.044	0.022	23.022	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.028	-0.005	19.832	-0.009	-0.009	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.021	-0.017	21.319	0.000	0.000	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.032	-0.010	23.386	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.805	0.894	14.080	0.466	0.466	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.020	-0.008	18.704	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.026	-0.007	19.918	0.010	0.010	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.010	0.000	17.213	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.137	-0.047	16.839	0.013	0.013	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.061	0.025	19.426	-0.019	-0.019	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.005	-0.013	17.339	0.016	0.016	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.013	-0.006	21.792	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.014	0.019	23.209	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.039	0.018	25.600	0.012	0.012	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.041	0.007	27.519	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	149	ALA	0	-0.011	0.003	27.779	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.004	0.008	29.357	0.010	0.010	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.034	0.034	32.526	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.006	-0.070	35.107	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.016	0.012	36.991	0.007	0.007	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.048	0.015	37.556	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.892	-0.939	38.492	-0.109	-0.109	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.115	-0.055	41.175	0.004	0.004	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.022	-0.021	41.400	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	HIS	0	-0.078	-0.022	37.557	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.045	0.029	39.420	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.051	0.031	40.747	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.020	-0.034	31.407	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.006	0.002	35.941	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.001	-0.002	37.156	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.013	-0.026	35.698	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.909	0.966	30.751	0.167	0.167	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.004	0.001	33.098	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.010	0.007	34.980	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.019	0.006	28.715	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.001	0.018	30.160	-0.011	-0.011	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.019	0.006	31.362	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.030	0.000	30.394	0.003	0.003	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.027	-0.006	26.202	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.972	0.992	28.475	0.149	0.149	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.031	-0.003	30.721	0.008	0.008	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.012	-0.003	26.758	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.017	0.010	26.687	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.032	-0.029	27.626	0.008	0.008	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.066	-0.038	30.866	0.009	0.009	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.033	0.004	26.755	0.009	0.009	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.069	0.053	25.785	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.827	0.911	25.980	0.119	0.119	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.044	-0.025	26.512	0.012	0.012	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.052	0.034	22.627	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.046	-0.015	21.170	-0.031	-0.031	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.937	0.980	14.971	0.471	0.471	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.058	-0.013	22.033	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.026	0.000	20.521	0.050	0.050	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.003	0.002	23.680	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.006	0.005	20.035	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.011	-0.015	24.594	0.011	0.011	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.020	-0.006	24.543	0.006	0.006	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.030	0.015	26.514	0.016	0.016	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.007	0.001	28.895	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.044	-0.020	23.948	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.016	0.009	26.429	0.007	0.007	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.024	-0.003	24.864	-0.017	-0.017	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.829	0.885	18.754	0.297	0.297	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.037	0.032	24.576	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.821	-0.880	27.461	-0.124	-0.124	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.860	0.896	28.649	0.138	0.138	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.828	-0.894	24.876	-0.176	-0.176	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.030	-0.008	29.700	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.010	-0.008	32.912	0.007	0.007	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.033	-0.005	32.293	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.916	0.957	33.772	0.088	0.088	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.023	0.011	34.688	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	MET	0	0.015	0.004	33.946	0.005	0.005	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.035	-0.005	30.748	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.031	-0.007	34.092	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.018	0.012	36.037	0.003	0.003	0.000	0.000	0.000	0.000
211	A	211	HIS	0	-0.068	-0.044	29.510	-0.015	-0.015	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.004	0.012	30.788	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.054	-0.020	25.725	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.008	-0.009	27.692	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.750	0.835	20.681	0.241	0.241	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.027	0.020	27.592	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.042	0.026	24.401	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.883	0.920	20.482	0.236	0.236	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.039	0.006	20.330	-0.012	-0.012	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.754	-0.867	16.101	-0.377	-0.377	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.785	-0.835	16.569	-0.344	-0.344	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.005	0.001	18.741	-0.012	-0.012	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.038	0.027	15.175	-0.027	-0.027	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.021	-0.024	13.636	-0.112	-0.112	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.017	0.003	14.678	-0.045	-0.045	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.004	0.000	16.195	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	227	VAL	0	-0.005	-0.001	9.969	-0.018	-0.018	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.019	-0.010	12.501	-0.050	-0.050	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.011	-0.008	14.109	0.016	0.016	0.000	0.000	0.000	0.000
230	A	230	ALA	0	-0.007	-0.007	13.508	0.051	0.051	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.026	-0.009	9.994	-0.021	-0.021	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.805	-0.908	10.089	-0.670	-0.670	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.894	-0.915	10.610	-0.685	-0.685	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.012	0.003	12.913	0.091	0.091	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.050	-0.044	15.292	0.060	0.060	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.043	-0.016	17.112	0.038	0.038	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.011	0.003	18.758	0.030	0.030	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.047	0.015	21.026	-0.032	-0.032	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.011	0.006	23.723	0.021	0.021	0.000	0.000	0.000	0.000
240	A	240	GLN	0	-0.079	-0.034	24.203	0.023	0.023	0.000	0.000	0.000	0.000
241	A	241	THR	0	0.003	-0.013	25.478	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.013	0.014	20.521	0.014	0.014	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.013	0.003	24.867	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.028	-0.008	21.644	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.769	-0.906	24.701	-0.172	-0.172	0.000	0.000	0.000	0.000
246	A	246	GLY	0	-0.003	0.006	26.310	0.012	0.012	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.029	-0.001	27.612	0.013	0.013	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.040	-0.004	30.729	0.009	0.009	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.049	-0.023	32.246	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)