FMO DATABASE

FMODB ID: 2JZ8R

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	OptAll
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	-2742075.85797
FMO2-HF: Nuclear repulsion	2654002.858884
FMO2-HF: Total energy	-88072.999086
FMO2-MP2: Total energy	-88330.699193

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.
-16.669	-15.978	7.444	-4.34	-3.796	-0.045

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 : -0.034 / q_NPA : -0.022

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	0.802	0.864	3.804	0.565	2.110	-0.009	-0.807	-0.730	0.003
4	A	4	LEU	0	-0.074	-0.043	6.334	0.972	0.972	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.825	-0.900	1.962	-14.593	-15.447	7.453	-3.533	-3.066	-0.048
6	A	6	GLY	0	-0.011	0.007	5.451	0.829	0.829	0.000	0.000	0.000	0.000
7	A	7	LYS	1	0.769	0.884	8.525	1.557	1.557	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.010	0.016	11.121	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	9	ALA	0	0.011	-0.007	14.341	0.029	0.029	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.017	0.024	16.181	0.031	0.031	0.000	0.000	0.000	0.000
11	A	11	VAL	0	-0.016	-0.010	17.906	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.047	0.030	20.863	0.020	0.020	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.004	0.011	23.999	-0.017	-0.017	0.000	0.000	0.000	0.000
14	A	14	ALA	0	-0.016	-0.012	21.529	-0.008	-0.008	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.010	0.011	22.553	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.051	-0.030	24.740	0.016	0.016	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.016	-0.002	24.031	-0.017	-0.017	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.028	0.001	21.315	-0.021	-0.021	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.067	0.059	20.274	-0.048	-0.048	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.017	0.019	19.757	-0.048	-0.048	0.000	0.000	0.000	0.000
21	A	21	VAL	0	-0.014	-0.018	16.893	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	22	THR	0	-0.033	-0.042	15.809	-0.079	-0.079	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.029	0.020	14.975	-0.115	-0.115	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.775	-0.870	14.404	-0.543	-0.543	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.776	0.878	9.215	1.087	1.087	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.007	-0.026	10.260	-0.251	-0.251	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.036	0.030	10.200	-0.276	-0.276	0.000	0.000	0.000	0.000
28	A	28	ALA	0	-0.044	-0.016	8.217	-0.228	-0.228	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.829	-0.905	6.037	-3.080	-3.080	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.078	0.030	5.473	-0.903	-0.903	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.078	-0.018	6.435	0.377	0.377	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.828	0.911	9.849	0.809	0.809	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.032	-0.021	12.863	0.027	0.027	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.030	0.016	15.818	0.061	0.061	0.000	0.000	0.000	0.000
35	A	35	LEU	0	-0.034	-0.019	18.107	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.026	0.002	21.303	0.034	0.034	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.836	-0.933	24.834	-0.265	-0.265	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.011	0.018	27.855	0.009	0.009	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.857	-0.931	29.391	-0.185	-0.185	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.045	0.006	28.839	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.009	-0.003	28.903	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.034	0.023	27.183	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	43	VAL	0	-0.048	-0.021	23.933	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.018	0.008	23.493	-0.040	-0.040	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.059	-0.034	23.653	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.060	-0.023	19.270	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.017	0.008	19.344	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.848	-0.907	19.026	-0.255	-0.255	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.759	0.853	17.067	0.385	0.385	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.039	-0.017	13.892	-0.023	-0.023	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.810	0.891	14.671	0.241	0.241	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.005	0.020	16.232	0.010	0.010	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.068	-0.054	17.356	0.024	0.024	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.965	-0.974	14.169	-0.219	-0.219	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.030	0.025	14.584	0.010	0.010	0.000	0.000	0.000	0.000
56	A	56	THR	0	-0.010	-0.020	15.184	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	HIS	0	-0.016	-0.001	12.238	0.027	0.027	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.028	0.011	14.189	-0.087	-0.087	0.000	0.000	0.000	0.000
59	A	59	ILE	0	0.010	0.022	17.015	0.057	0.057	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.026	0.017	20.742	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	61	ILE	0	-0.056	-0.028	23.096	0.022	0.022	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.905	-0.952	26.297	-0.174	-0.174	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.038	-0.038	28.053	0.000	0.000	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.755	-0.855	30.906	-0.161	-0.161	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.010	-0.016	28.588	0.002	0.002	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.057	-0.015	32.676	0.003	0.003	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.791	-0.893	35.407	-0.134	-0.134	0.000	0.000	0.000	0.000
68	A	68	PRO	0	-0.021	-0.025	34.754	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.020	0.003	34.840	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	70	SER	0	0.025	0.012	33.193	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.003	0.002	29.341	-0.012	-0.012	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.853	0.911	29.231	0.146	0.146	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.001	0.006	29.575	-0.007	-0.007	0.000	0.000	0.000	0.000
74	A	74	MET	0	0.008	0.018	25.529	-0.016	-0.016	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.003	-0.015	24.413	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	76	ALA	0	-0.040	-0.019	24.719	-0.014	-0.014	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.016	0.006	25.611	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.010	-0.005	21.158	-0.011	-0.011	0.000	0.000	0.000	0.000
79	A	79	VAL	0	-0.054	-0.019	20.707	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.970	-0.981	21.646	-0.190	-0.190	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.944	-0.960	19.557	-0.266	-0.266	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.023	-0.026	16.469	-0.033	-0.033	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.022	0.021	17.299	-0.026	-0.026	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.032	-0.025	18.868	0.016	0.016	0.000	0.000	0.000	0.000
85	A	85	LEU	0	-0.025	-0.020	17.935	-0.012	-0.012	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.781	-0.853	14.163	-0.692	-0.692	0.000	0.000	0.000	0.000
87	A	87	ILE	0	0.011	-0.012	12.528	0.009	0.009	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.009	0.013	17.156	0.019	0.019	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.017	-0.014	19.098	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	90	ASN	0	0.014	0.002	21.114	0.015	0.015	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.056	-0.047	21.741	0.005	0.005	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.011	-0.003	25.832	0.015	0.015	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.024	0.015	28.491	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.013	0.004	29.119	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.031	-0.002	31.220	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	ALA	0	-0.024	0.010	34.081	0.006	0.006	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.056	0.035	36.129	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.033	0.025	36.740	0.005	0.005	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.025	-0.025	36.276	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	SER	0	-0.059	-0.053	38.360	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.022	0.012	41.460	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.811	-0.880	39.584	-0.125	-0.125	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.031	0.013	42.085	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	PRO	0	0.037	-0.004	44.899	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	VAL	0	0.007	-0.010	46.168	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.070	-0.020	48.169	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.913	-0.957	49.460	-0.074	-0.074	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.080	-0.028	46.708	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.807	-0.908	46.886	-0.091	-0.091	0.000	0.000	0.000	0.000
110	A	110	PRO	0	-0.006	-0.015	46.472	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.881	-0.940	46.196	-0.099	-0.099	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.034	-0.009	41.794	-0.007	-0.007	0.000	0.000	0.000	0.000
113	A	113	TRP	0	0.013	0.018	41.778	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.874	-0.930	41.579	-0.115	-0.115	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.824	0.890	37.489	0.135	0.135	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.023	-0.029	36.886	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	117	MET	0	-0.009	-0.006	36.981	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	ARG	1	0.845	0.923	37.435	0.123	0.123	0.000	0.000	0.000	0.000
119	A	119	VAL	0	0.000	-0.005	33.340	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	120	ASN	0	-0.009	-0.019	32.433	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.025	0.001	32.132	-0.012	-0.012	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.037	-0.027	33.199	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	GLY	0	0.078	0.048	32.269	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	ALA	0	0.024	0.014	28.789	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	125	MET	0	-0.041	0.003	28.953	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.006	-0.014	30.873	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	127	ALA	0	0.051	0.025	26.528	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.003	-0.028	26.179	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.037	-0.015	27.224	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	ALA	0	-0.006	-0.006	28.162	0.007	0.007	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.041	0.024	23.195	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.014	-0.011	24.148	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.022	-0.004	25.254	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	HIS	0	0.046	0.023	22.457	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	LEU	0	-0.028	-0.009	19.394	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	136	ILE	0	-0.029	-0.018	21.126	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.045	-0.020	23.196	0.009	0.009	0.000	0.000	0.000	0.000
138	A	138	ARG	1	0.799	0.886	13.506	0.560	0.560	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.021	-0.007	18.603	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.028	-0.018	19.271	0.017	0.017	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.024	0.011	17.017	-0.038	-0.038	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.143	-0.040	16.587	0.007	0.007	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.072	0.026	19.162	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	144	ILE	0	-0.015	-0.005	17.270	0.018	0.018	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.018	-0.004	21.808	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	THR	0	0.002	0.003	23.042	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.034	0.012	25.480	0.012	0.012	0.000	0.000	0.000	0.000
148	A	148	SER	0	0.039	0.009	27.254	-0.018	-0.018	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.013	0.018	27.924	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	ALA	0	-0.020	0.001	29.209	0.009	0.009	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.016	-0.001	32.361	0.000	0.000	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.011	-0.024	35.072	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	SER	0	0.024	0.013	37.130	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	GLY	0	-0.019	0.001	37.905	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.899	-0.954	38.781	-0.120	-0.120	0.000	0.000	0.000	0.000
156	A	156	LEU	0	-0.091	-0.035	41.377	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.018	-0.018	40.962	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	HIS	0	-0.081	-0.021	38.032	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	159	PRO	0	0.052	0.034	39.168	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	160	ALA	0	0.053	0.027	40.312	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	TYR	0	-0.043	-0.028	30.980	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.002	0.004	35.765	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	163	ALA	0	0.014	0.007	36.978	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.029	-0.043	35.438	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.860	0.937	30.310	0.191	0.191	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.000	0.000	33.065	-0.009	-0.009	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.006	0.001	34.908	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.021	0.013	28.645	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	ILE	0	0.001	0.016	30.206	-0.013	-0.013	0.000	0.000	0.000	0.000
170	A	170	SER	0	0.019	0.008	31.438	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.025	0.005	30.421	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.017	-0.007	26.275	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.918	0.963	28.583	0.182	0.182	0.000	0.000	0.000	0.000
174	A	174	SER	0	-0.033	-0.005	30.639	0.010	0.010	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.027	0.002	26.782	0.006	0.006	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.021	-0.002	26.644	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	THR	0	-0.031	-0.019	27.632	0.006	0.006	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.054	-0.041	30.797	0.005	0.005	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.022	0.017	26.621	0.011	0.011	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.084	0.061	25.162	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.802	0.884	25.455	0.145	0.145	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.047	-0.023	26.182	0.017	0.017	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.071	0.041	22.113	-0.008	-0.008	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.041	-0.008	20.681	-0.039	-0.039	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.853	0.940	14.728	0.619	0.619	0.000	0.000	0.000	0.000
186	A	186	CYS	0	-0.061	-0.016	21.870	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.007	-0.019	20.440	0.057	0.057	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.019	0.011	23.808	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	189	ILE	0	-0.013	-0.004	20.165	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	190	ALA	0	-0.005	-0.014	24.673	0.013	0.013	0.000	0.000	0.000	0.000
191	A	191	PRO	0	-0.018	-0.005	24.487	0.010	0.010	0.000	0.000	0.000	0.000
192	A	192	GLY	0	0.045	0.021	26.697	0.018	0.018	0.000	0.000	0.000	0.000
193	A	193	LEU	0	0.015	0.017	28.920	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.045	-0.015	23.776	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.028	0.007	26.267	0.005	0.005	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.024	0.009	24.980	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	197	ARG	1	0.817	0.867	18.986	0.291	0.291	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.040	0.032	24.441	0.012	0.012	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.798	-0.855	27.391	-0.127	-0.127	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.840	0.894	28.390	0.135	0.135	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.804	-0.889	24.935	-0.181	-0.181	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.019	-0.012	29.804	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.010	0.002	32.792	0.009	0.009	0.000	0.000	0.000	0.000
204	A	204	TYR	0	0.005	-0.019	32.140	0.005	0.005	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.904	0.940	33.831	0.089	0.089	0.000	0.000	0.000	0.000
206	A	206	VAL	0	0.012	0.002	34.769	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	MET	0	0.026	0.017	33.871	0.004	0.004	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.028	0.006	30.727	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	209	PRO	0	-0.044	-0.020	33.987	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	210	HIS	0	0.022	0.014	35.917	0.004	0.004	0.000	0.000	0.000	0.000
211	A	211	HIS	0	-0.056	-0.035	29.400	-0.016	-0.016	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.002	0.003	30.786	0.009	0.009	0.000	0.000	0.000	0.000
213	A	213	THR	0	-0.037	-0.014	25.647	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.036	-0.024	27.630	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.733	0.823	20.596	0.253	0.253	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.056	0.045	27.871	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.055	0.036	24.180	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.857	0.902	20.624	0.243	0.243	0.000	0.000	0.000	0.000
219	A	219	PRO	0	0.034	0.006	20.168	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.736	-0.851	16.002	-0.383	-0.383	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.793	-0.832	16.261	-0.369	-0.369	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.018	0.002	18.190	-0.027	-0.027	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.034	0.027	15.140	-0.030	-0.030	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.023	-0.027	13.618	-0.128	-0.128	0.000	0.000	0.000	0.000
225	A	225	ALA	0	-0.024	-0.003	14.666	-0.050	-0.050	0.000	0.000	0.000	0.000
226	A	226	VAL	0	-0.003	-0.001	16.321	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	VAL	0	0.008	0.006	10.121	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.019	-0.004	12.779	-0.064	-0.064	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.001	0.001	14.553	0.004	0.004	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.022	0.007	13.543	0.054	0.054	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.011	-0.012	10.353	0.011	0.011	0.000	0.000	0.000	0.000
232	A	232	ASP	-1	-0.801	-0.897	10.140	-0.836	-0.836	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.860	-0.901	10.533	-0.862	-0.862	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.018	-0.001	13.265	0.103	0.103	0.000	0.000	0.000	0.000
235	A	235	SER	0	-0.028	-0.034	15.497	0.065	0.065	0.000	0.000	0.000	0.000
236	A	236	PHE	0	-0.046	-0.022	17.041	0.040	0.040	0.000	0.000	0.000	0.000
237	A	237	ILE	0	-0.015	0.006	18.837	0.037	0.037	0.000	0.000	0.000	0.000
238	A	238	THR	0	0.062	0.028	20.979	-0.036	-0.036	0.000	0.000	0.000	0.000
239	A	239	GLY	0	0.016	0.008	23.792	0.023	0.023	0.000	0.000	0.000	0.000
240	A	240	GLN	0	-0.049	-0.022	24.167	0.025	0.025	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.002	-0.024	26.200	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	LEU	0	0.026	0.028	20.288	0.017	0.017	0.000	0.000	0.000	0.000
243	A	243	VAL	0	0.028	0.015	24.743	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.039	-0.019	21.776	-0.010	-0.010	0.000	0.000	0.000	0.000
245	A	245	ASP	-1	-0.769	-0.901	24.764	-0.189	-0.189	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.025	0.020	26.386	0.012	0.012	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.021	-0.006	27.533	0.015	0.015	0.000	0.000	0.000	0.000
248	A	248	LEU	0	-0.034	0.004	30.580	0.010	0.010	0.000	0.000	0.000	0.000
249	A	249	LEU	0	-0.076	-0.043	32.088	0.007	0.007	0.000	0.000	0.000	0.000

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