FMO DATABASE

FMODB ID: KGL63

Calculation Name: 3BF7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3BF7

Chain ID: A

ChEMBL ID:

UniProt ID: P75736

Base Structure: X-ray

Registration Date: 2023-09-23

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	255
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3458212.530276
FMO2-HF: Nuclear repulsion	3358857.124369
FMO2-HF: Total energy	-99355.405907
FMO2-MP2: Total energy	-99648.950892

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:MET)

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

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.
-30.998	-23.779	30.225	-15.155	-22.287	-0.095

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.032 / q_NPA : -0.003

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	LEU	0	-0.034	-0.002	2.457	-6.330	-1.833	2.519	-3.078	-3.939	-0.024
4	A	4	ASN	0	-0.051	-0.038	4.114	0.890	1.051	0.000	-0.012	-0.148	0.000
5	A	5	ILE	0	-0.015	-0.020	7.097	-0.048	-0.048	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.797	0.868	10.234	0.852	0.852	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.019	0.014	14.039	-0.004	-0.004	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.052	-0.029	15.736	0.074	0.074	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.008	-0.008	19.554	-0.039	-0.039	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.012	0.015	22.404	0.021	0.021	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.074	-0.038	25.041	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.038	-0.014	28.306	0.040	0.040	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.024	-0.002	26.419	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.001	-0.006	29.009	0.025	0.025	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.065	-0.033	27.504	0.020	0.020	0.000	0.000	0.000	0.000
16	A	16	ASN	0	-0.011	0.008	25.222	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.030	-0.036	20.569	-0.016	-0.016	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.010	-0.002	17.730	0.022	0.022	0.000	0.000	0.000	0.000
19	A	19	ILE	0	-0.007	-0.008	18.198	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.010	0.012	11.544	-0.017	-0.017	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.046	-0.024	14.041	0.131	0.131	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.043	0.026	9.839	-0.117	-0.117	0.000	0.000	0.000	0.000
23	A	23	HIS	0	-0.007	0.003	10.022	0.019	0.019	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.031	0.021	12.519	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.013	0.001	12.480	-0.037	-0.037	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.005	-0.012	12.901	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.022	0.002	13.776	0.015	0.015	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.044	0.008	11.707	0.002	0.002	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.047	0.012	10.516	0.056	0.056	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.797	-0.852	13.142	-0.529	-0.529	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.092	-0.024	16.002	0.041	0.041	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.068	0.025	15.796	0.051	0.051	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.051	0.023	18.299	-0.007	-0.007	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.089	-0.054	19.655	0.024	0.024	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.017	0.008	19.911	0.027	0.027	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.035	0.017	19.020	0.009	0.009	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.951	0.968	21.044	0.392	0.392	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.819	-0.873	24.326	-0.323	-0.323	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.056	0.015	21.588	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.027	0.023	22.518	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.080	-0.056	24.201	0.031	0.031	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.763	-0.839	26.810	-0.363	-0.363	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.009	0.001	22.577	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.039	0.023	19.957	0.041	0.041	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.014	-0.002	17.388	-0.039	-0.039	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.022	0.003	12.041	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.053	-0.030	13.682	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.043	0.017	8.151	-0.083	-0.083	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.771	-0.875	7.537	-0.620	-0.620	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.038	0.020	6.091	-0.748	-0.748	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.812	0.865	2.027	-6.091	-5.772	6.140	-2.160	-4.299	0.006
52	A	52	ASN	0	-0.020	-0.035	3.530	0.362	0.503	0.014	0.075	-0.229	0.000
53	A	53	HIS	0	0.014	0.013	6.348	0.073	0.073	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.040	0.011	7.693	-0.118	-0.118	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.038	-0.028	9.329	0.209	0.209	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.012	0.000	4.015	-0.569	-0.452	0.000	-0.018	-0.098	0.000
57	A	57	PRO	0	0.021	0.020	2.399	-0.893	-0.331	3.801	-1.079	-3.284	0.006
58	A	58	ARG	1	0.772	0.877	4.007	-1.474	-1.241	0.001	-0.078	-0.156	0.000
59	A	59	GLU	-1	-0.815	-0.923	2.905	7.298	7.390	1.841	-0.376	-1.557	0.001
60	A	60	PRO	0	0.002	0.008	5.962	-0.954	-0.950	-0.001	-0.003	0.000	0.000
61	A	61	VAL	0	0.001	0.026	7.225	-0.656	-0.656	0.000	0.000	0.000	0.000
62	A	62	MET	0	0.001	0.003	6.871	0.477	0.477	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.053	0.017	8.790	-0.350	-0.350	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.025	-0.030	8.746	-0.110	-0.110	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.062	0.026	9.304	-0.306	-0.306	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.016	0.018	5.382	-0.244	-0.244	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.036	-0.018	4.578	-1.494	-1.402	-0.001	-0.008	-0.083	0.000
68	A	68	ALA	0	0.007	0.016	6.505	-0.696	-0.696	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.025	-0.015	3.144	0.051	0.385	0.015	-0.068	-0.281	0.000
70	A	70	ASP	-1	-0.748	-0.857	1.897	-14.468	-17.004	12.627	-5.081	-5.010	-0.047
71	A	71	LEU	0	-0.046	-0.006	3.422	0.755	0.783	0.022	0.098	-0.149	0.000
72	A	72	VAL	0	0.014	0.018	6.248	0.433	0.433	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.803	-0.904	2.328	-8.307	-5.196	3.248	-3.356	-3.003	-0.037
74	A	74	THR	0	-0.068	-0.066	5.126	0.661	0.725	-0.001	-0.011	-0.051	0.000
75	A	75	LEU	0	-0.019	0.002	7.422	0.630	0.630	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.773	-0.856	8.186	-1.168	-1.168	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.125	-0.063	7.478	0.334	0.334	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.070	-0.035	9.423	0.268	0.268	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.057	-0.024	12.384	0.222	0.222	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.005	0.010	13.346	0.140	0.140	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.877	-0.929	14.033	-0.821	-0.821	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.867	0.921	15.512	0.509	0.509	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.024	-0.004	14.913	0.026	0.026	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.017	0.017	16.898	0.044	0.044	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.003	-0.004	11.331	-0.100	-0.100	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.009	-0.012	16.203	0.124	0.124	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.023	0.020	15.151	-0.107	-0.107	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.011	-0.020	15.668	0.079	0.079	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.055	-0.035	15.534	-0.016	-0.016	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.018	0.024	9.965	0.043	0.043	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.089	0.034	11.479	-0.071	-0.071	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.023	-0.010	12.528	-0.108	-0.108	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.835	0.903	14.543	0.107	0.107	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.009	-0.001	9.398	0.030	0.030	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.008	-0.009	11.411	-0.091	-0.091	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.032	-0.003	13.449	0.060	0.060	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.021	0.031	11.515	0.055	0.055	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.007	0.002	9.254	0.044	0.044	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.070	-0.054	11.841	0.066	0.066	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.011	-0.001	14.359	0.062	0.062	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.071	-0.019	7.358	0.054	0.054	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.012	-0.006	11.201	0.032	0.032	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.031	0.018	13.000	-0.104	-0.104	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.907	-0.945	16.116	-0.493	-0.493	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.728	0.815	10.868	1.227	1.227	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.043	-0.019	14.250	-0.090	-0.090	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.851	-0.885	16.567	-0.446	-0.446	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.834	0.901	20.090	0.424	0.424	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.034	0.008	16.875	-0.079	-0.079	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.043	-0.023	19.280	0.075	0.075	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.040	0.025	18.729	-0.071	-0.071	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.019	-0.019	19.480	0.061	0.061	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.744	-0.844	20.236	-0.197	-0.197	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.067	-0.025	17.831	0.017	0.017	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.066	0.038	21.206	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.005	0.020	19.645	0.004	0.004	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.024	0.013	20.646	0.030	0.030	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.822	-0.902	21.105	0.089	0.089	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.034	-0.052	20.284	-0.009	-0.009	0.000	0.000	0.000	0.000
120	A	120	HIS	1	0.811	0.898	23.472	-0.079	-0.079	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.002	0.012	24.018	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.842	0.901	20.335	-0.214	-0.214	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.864	0.933	21.930	0.031	0.031	0.000	0.000	0.000	0.000
124	A	124	HIS	0	0.069	0.044	18.967	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.763	-0.842	21.874	0.169	0.169	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.844	-0.918	23.942	0.064	0.064	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.055	-0.021	19.791	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.016	-0.017	16.456	0.004	0.004	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.004	0.017	21.239	0.017	0.017	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.007	0.003	23.789	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.026	-0.027	17.606	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.087	-0.050	21.380	-0.004	-0.004	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.039	0.014	22.636	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.064	-0.022	23.020	-0.011	-0.011	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.021	0.015	20.647	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.919	-0.929	23.287	0.235	0.235	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.058	-0.045	26.474	-0.020	-0.020	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.874	-0.943	27.227	0.102	0.102	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.101	-0.036	26.738	-0.013	-0.013	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.045	0.005	25.674	0.006	0.006	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.025	-0.016	25.317	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.908	0.929	19.658	0.129	0.129	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.029	-0.008	25.868	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.041	0.022	28.755	0.001	0.001	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.093	0.050	24.435	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.004	-0.009	26.577	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.056	-0.027	27.975	0.001	0.001	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.033	0.042	27.753	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	MET	0	0.003	-0.005	21.780	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.829	0.875	27.425	0.034	0.034	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.084	-0.034	30.675	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	HIS	0	-0.031	-0.006	27.676	0.008	0.008	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.007	0.007	24.360	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.016	-0.024	29.073	0.000	0.000	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.850	-0.916	27.477	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.767	-0.852	27.365	-0.068	-0.068	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.013	-0.010	26.899	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.007	0.000	22.347	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.027	0.019	22.656	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.033	-0.042	23.344	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.059	-0.026	16.429	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.026	0.014	18.272	-0.022	-0.022	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.038	0.014	18.652	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.795	0.912	18.445	0.162	0.162	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.020	-0.009	14.759	-0.053	-0.053	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.005	0.027	16.312	0.031	0.031	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.073	-0.049	17.325	-0.049	-0.049	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.826	-0.899	18.594	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.036	0.035	21.443	0.017	0.017	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.883	-0.939	17.395	0.289	0.289	0.000	0.000	0.000	0.000
171	A	171	TRP	0	-0.042	-0.029	15.643	-0.082	-0.082	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.817	0.894	12.639	0.138	0.138	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.015	0.006	10.504	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.007	-0.016	8.510	-0.154	-0.154	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.040	0.011	11.144	0.059	0.059	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.033	0.014	13.790	-0.016	-0.016	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.007	0.013	9.177	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.025	-0.022	9.536	-0.049	-0.049	0.000	0.000	0.000	0.000
179	A	179	TRP	0	0.004	0.004	12.818	-0.106	-0.106	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.911	-0.948	14.679	0.781	0.781	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.003	-0.019	11.025	0.053	0.053	0.000	0.000	0.000	0.000
182	A	182	TYR	0	0.003	-0.012	14.104	-0.088	-0.088	0.000	0.000	0.000	0.000
183	A	183	PRO	0	-0.006	-0.016	16.091	-0.078	-0.078	0.000	0.000	0.000	0.000
184	A	184	HIS	0	0.015	0.014	13.299	-0.134	-0.134	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.042	-0.001	11.983	-0.088	-0.088	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.023	0.000	14.754	-0.096	-0.096	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.057	0.030	18.100	-0.041	-0.041	0.000	0.000	0.000	0.000
188	A	188	TRP	0	-0.115	-0.077	14.612	-0.058	-0.058	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.874	-0.929	15.651	0.186	0.186	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.800	0.882	17.509	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.008	0.014	16.005	0.017	0.017	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.002	-0.021	18.140	0.019	0.019	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.001	0.007	20.555	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	194	TRP	0	0.030	0.012	18.758	-0.008	-0.008	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.885	-0.940	21.733	-0.197	-0.197	0.000	0.000	0.000	0.000
196	A	196	HIS	0	-0.002	-0.010	21.453	0.019	0.019	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.003	0.004	24.498	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.026	0.048	22.337	-0.037	-0.037	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.053	-0.009	23.666	0.038	0.038	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.022	0.007	21.873	-0.033	-0.033	0.000	0.000	0.000	0.000
201	A	201	ILE	0	-0.007	-0.012	23.904	0.023	0.023	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.035	0.007	24.874	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.009	0.013	26.830	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.043	-0.039	28.400	0.012	0.012	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.075	-0.037	30.871	0.008	0.008	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.016	-0.040	25.479	0.017	0.017	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.014	0.006	27.119	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.023	-0.015	20.204	0.011	0.011	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.010	0.009	24.290	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.027	-0.023	26.742	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.785	-0.894	29.972	-0.096	-0.096	0.000	0.000	0.000	0.000
212	A	212	GLN	0	0.017	0.044	29.557	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.010	-0.014	26.459	0.010	0.010	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.816	0.899	27.767	0.090	0.090	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.826	-0.916	29.236	-0.092	-0.092	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.828	-0.901	25.431	-0.066	-0.066	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.026	-0.001	24.198	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.008	-0.012	25.033	-0.018	-0.018	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.030	-0.012	26.518	-0.006	-0.006	0.000	0.000	0.000	0.000
220	A	220	GLN	0	-0.008	-0.013	20.835	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.020	0.002	18.403	-0.036	-0.036	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.045	0.036	24.310	0.007	0.007	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.077	-0.044	26.788	0.002	0.002	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.020	-0.005	25.939	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.826	0.897	27.112	0.280	0.280	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.015	0.009	27.966	-0.020	-0.020	0.000	0.000	0.000	0.000
227	A	227	HIS	0	-0.041	-0.029	28.640	0.017	0.017	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.012	0.012	29.174	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.004	0.004	28.596	0.009	0.009	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.026	-0.002	31.265	0.007	0.007	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.014	0.016	33.747	-0.005	-0.005	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.016	-0.009	29.188	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.061	0.032	28.239	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	HIS	1	0.817	0.890	19.454	0.186	0.186	0.000	0.000	0.000	0.000
235	A	235	TRP	0	0.002	0.007	19.171	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.062	0.034	23.402	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	HIS	0	-0.001	-0.012	19.061	0.030	0.030	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.020	-0.014	22.932	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.858	-0.931	24.739	-0.146	-0.146	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.845	0.934	27.716	0.174	0.174	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.051	0.028	26.224	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.765	-0.869	27.565	-0.220	-0.220	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.026	-0.012	30.652	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.014	0.008	24.079	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.008	0.012	24.788	-0.020	-0.020	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.818	0.894	27.576	0.200	0.200	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.051	-0.021	27.812	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.033	0.003	22.991	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.761	0.826	26.267	0.350	0.350	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.908	0.961	28.840	0.210	0.210	0.000	0.000	0.000	0.000
251	A	251	TYR	0	-0.034	-0.032	22.992	0.005	0.005	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.013	0.006	23.339	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.016	-0.019	27.282	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.837	-0.872	29.593	-0.281	-0.281	0.000	0.000	0.000	0.000
255	A	255	HIS	0	-0.046	-0.008	31.627	0.029	0.029	0.000	0.000	0.000	0.000

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