FMO DATABASE

FMODB ID: QVG3Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3453918.897794
FMO2-HF: Nuclear repulsion	3354563.822117
FMO2-HF: Total energy	-99355.075677
FMO2-MP2: Total energy	-99648.658402

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.
-25.552	-19.446	32.792	-14.978	-23.919	-0.09

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 : -0.014 / q_NPA : 0.001

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	-0.040	-0.008	2.269	-4.848	-0.620	2.185	-2.763	-3.650	-0.003
4	A	4	ASN	0	-0.055	-0.038	4.670	0.598	0.759	-0.001	-0.016	-0.143	0.000
5	A	5	ILE	0	-0.018	-0.021	7.648	0.001	0.001	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.813	0.889	10.662	0.702	0.702	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.009	0.001	14.374	-0.017	-0.017	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.034	-0.015	16.344	0.059	0.059	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.007	-0.011	20.109	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.014	0.016	22.575	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.082	-0.043	25.155	0.028	0.028	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.038	-0.022	28.396	0.033	0.033	0.000	0.000	0.000	0.000
13	A	13	GLN	0	0.006	-0.005	25.805	-0.010	-0.010	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.002	-0.007	28.263	0.021	0.021	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.064	-0.027	27.004	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.007	0.021	24.855	0.017	0.017	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.036	-0.043	20.022	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.015	-0.003	17.170	0.018	0.018	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.005	-0.003	18.232	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.007	0.010	11.642	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.052	-0.025	14.372	0.090	0.090	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.033	0.009	9.740	-0.105	-0.105	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.002	0.005	9.862	0.013	0.013	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.043	0.023	12.180	-0.021	-0.021	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.013	0.004	12.263	-0.035	-0.035	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.021	-0.016	12.579	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.030	-0.007	13.360	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.037	-0.001	11.432	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.031	0.015	10.717	0.071	0.071	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.807	-0.868	12.860	-0.442	-0.442	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.079	-0.024	15.600	0.046	0.046	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.057	0.024	15.595	0.044	0.044	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.048	0.022	18.160	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.074	-0.047	19.695	0.013	0.013	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.015	0.008	19.931	0.019	0.019	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.050	0.025	18.969	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.939	0.958	21.015	0.319	0.319	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.829	-0.887	24.131	-0.251	-0.251	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.044	0.000	21.629	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.003	0.018	22.625	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.066	-0.042	24.176	0.017	0.017	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.753	-0.842	26.893	-0.286	-0.286	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.004	0.006	22.523	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.047	0.034	19.817	0.036	0.036	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.023	-0.014	17.471	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.020	0.008	12.252	-0.017	-0.017	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.064	-0.031	13.466	0.020	0.020	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.063	0.022	7.936	-0.041	-0.041	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.777	-0.873	7.469	-0.588	-0.588	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.027	0.006	5.736	-0.527	-0.527	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.879	0.900	2.175	-6.985	-9.233	9.459	-2.348	-4.862	0.005
52	A	52	ASN	0	-0.023	-0.032	3.493	0.448	0.378	0.023	0.358	-0.311	0.001
53	A	53	HIS	0	0.023	0.014	5.718	0.217	0.217	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.037	0.016	7.586	-0.176	-0.176	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.042	-0.034	8.854	0.141	0.141	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.009	0.004	3.957	-0.536	-0.367	0.002	-0.033	-0.138	0.000
57	A	57	PRO	0	0.033	0.024	2.131	-0.250	-0.488	4.200	-0.864	-3.098	0.004
58	A	58	ARG	1	0.774	0.871	3.068	-0.911	-0.269	0.219	-0.239	-0.621	-0.004
59	A	59	GLU	-1	-0.889	-0.958	3.194	5.295	5.841	1.214	-0.314	-1.446	-0.001
60	A	60	PRO	0	0.021	0.010	5.222	-0.612	-0.604	-0.001	-0.002	-0.005	0.000
61	A	61	VAL	0	-0.007	0.017	7.309	-0.367	-0.367	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.020	-0.015	6.538	0.415	0.415	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.052	0.021	8.595	-0.240	-0.240	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.032	-0.038	9.209	0.033	0.033	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.057	0.036	9.451	-0.181	-0.181	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.014	0.014	5.917	-0.217	-0.217	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.022	-0.008	4.655	-0.690	-0.581	-0.001	-0.006	-0.103	0.000
68	A	68	ALA	0	-0.004	0.007	6.348	-0.771	-0.771	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.034	-0.014	3.324	0.208	0.429	0.005	-0.040	-0.187	0.000
70	A	70	ASP	-1	-0.721	-0.821	1.940	-7.108	-7.084	9.413	-4.587	-4.850	-0.036
71	A	71	LEU	0	-0.060	-0.016	3.268	0.355	0.159	0.027	0.303	-0.134	0.000
72	A	72	VAL	0	0.017	0.015	6.157	0.270	0.270	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.787	-0.888	2.109	-11.654	-8.979	6.049	-4.414	-4.310	-0.056
74	A	74	THR	0	-0.089	-0.070	4.840	0.872	0.947	-0.001	-0.013	-0.061	0.000
75	A	75	LEU	0	-0.025	-0.007	7.111	0.583	0.583	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.780	-0.868	7.908	-1.032	-1.032	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.131	-0.061	7.280	0.333	0.333	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.072	-0.037	9.245	0.264	0.264	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.049	-0.017	12.095	0.193	0.193	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.017	0.003	13.193	0.124	0.124	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.874	-0.928	13.531	-0.675	-0.675	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.870	0.920	15.193	0.392	0.392	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.022	-0.006	14.681	0.017	0.017	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.032	0.027	16.666	0.032	0.032	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.024	0.008	11.116	-0.063	-0.063	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.001	-0.005	16.365	0.096	0.096	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.028	0.022	15.182	-0.079	-0.079	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.028	-0.027	15.465	0.056	0.056	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.034	-0.031	15.468	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.015	0.030	9.794	0.025	0.025	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.088	0.036	11.690	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.016	-0.014	12.732	-0.074	-0.074	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.812	0.894	14.808	0.003	0.003	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.000	0.000	9.803	0.030	0.030	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.003	-0.003	11.603	-0.063	-0.063	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.034	-0.005	13.486	0.030	0.030	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.020	0.026	11.947	0.032	0.032	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.008	0.001	9.313	0.025	0.025	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.068	-0.049	12.219	0.021	0.021	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.016	-0.004	14.898	0.032	0.032	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.071	-0.021	7.769	0.048	0.048	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.014	-0.007	11.013	0.008	0.008	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.032	0.017	12.924	-0.084	-0.084	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.919	-0.950	16.246	-0.354	-0.354	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.735	0.830	10.558	1.008	1.008	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.040	-0.019	14.189	-0.079	-0.079	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.860	-0.884	16.428	-0.327	-0.327	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.836	0.912	19.950	0.312	0.312	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.025	0.001	17.243	-0.057	-0.057	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.040	-0.022	19.405	0.052	0.052	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.028	0.022	19.087	-0.047	-0.047	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.019	-0.028	19.474	0.039	0.039	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.753	-0.843	20.275	-0.125	-0.125	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.060	-0.025	17.967	0.014	0.014	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.058	0.036	21.328	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.002	0.016	19.914	0.009	0.009	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.029	0.011	20.885	0.019	0.019	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.822	-0.904	21.071	0.131	0.131	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.046	-0.062	20.557	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	120	HIS	1	0.838	0.925	23.008	-0.113	-0.113	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.009	0.011	23.394	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.855	0.910	19.958	-0.155	-0.155	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.895	0.942	21.818	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	HIS	0	0.057	0.042	18.929	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.766	-0.850	21.306	0.119	0.119	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.878	-0.934	23.254	0.028	0.028	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.034	-0.013	19.347	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.026	-0.020	15.534	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.008	0.016	20.463	0.007	0.007	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.021	0.011	23.275	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.036	-0.030	17.117	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.062	-0.032	20.820	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.043	0.027	21.902	0.001	0.001	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.063	-0.035	22.464	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.025	-0.010	19.711	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.898	-0.936	22.323	0.121	0.121	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.099	-0.040	25.445	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.857	-0.930	26.706	0.038	0.038	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.112	-0.057	25.853	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.038	0.011	25.089	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.021	-0.018	24.673	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.932	0.940	19.508	0.172	0.172	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.033	-0.007	25.471	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.054	0.024	28.250	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.075	0.044	24.049	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.011	-0.015	26.172	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.057	-0.024	27.595	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.042	0.026	27.223	0.003	0.003	0.000	0.000	0.000	0.000
149	A	149	MET	0	0.020	0.011	21.444	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.823	0.881	27.008	0.055	0.055	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.084	-0.026	30.128	0.006	0.006	0.000	0.000	0.000	0.000
152	A	152	HIS	0	-0.042	-0.014	27.123	0.008	0.008	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.007	-0.002	23.776	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.032	0.007	28.504	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.897	-0.940	27.408	-0.043	-0.043	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.754	-0.853	27.397	-0.076	-0.076	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.013	-0.010	26.850	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.017	0.003	22.250	-0.017	-0.017	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.025	0.021	22.535	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.041	-0.042	23.149	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.069	-0.030	16.468	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.042	0.017	17.948	-0.023	-0.023	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.040	0.020	18.500	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.838	0.939	18.240	0.176	0.176	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.024	-0.013	14.653	-0.051	-0.051	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.011	0.027	16.182	0.011	0.011	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.090	-0.057	17.022	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.856	-0.925	18.508	-0.119	-0.119	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.031	0.020	21.123	0.015	0.015	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.890	-0.932	16.510	0.087	0.087	0.000	0.000	0.000	0.000
171	A	171	TRP	0	-0.063	-0.038	15.076	-0.057	-0.057	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.882	0.930	12.096	0.237	0.237	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.016	0.004	9.925	-0.031	-0.031	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.020	-0.020	7.385	-0.032	-0.032	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.050	0.014	10.259	0.060	0.060	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.045	0.019	12.744	0.011	0.011	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.017	0.020	7.957	0.007	0.007	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.021	-0.011	9.163	0.009	0.009	0.000	0.000	0.000	0.000
179	A	179	TRP	0	-0.009	-0.009	12.065	-0.040	-0.040	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.908	-0.944	13.519	0.628	0.628	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.016	-0.022	10.264	0.108	0.108	0.000	0.000	0.000	0.000
182	A	182	TYR	0	0.007	-0.011	13.420	-0.043	-0.043	0.000	0.000	0.000	0.000
183	A	183	PRO	0	-0.011	-0.023	15.596	-0.047	-0.047	0.000	0.000	0.000	0.000
184	A	184	HIS	0	0.029	0.020	13.214	-0.086	-0.086	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.040	0.002	11.411	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.044	-0.005	14.338	-0.075	-0.075	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.057	0.030	17.376	-0.034	-0.034	0.000	0.000	0.000	0.000
188	A	188	TRP	0	-0.114	-0.079	14.896	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.911	-0.939	15.942	0.257	0.257	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.823	0.899	17.833	-0.072	-0.072	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.008	0.007	16.372	0.019	0.019	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.006	-0.018	18.750	0.004	0.004	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.001	0.007	21.084	-0.021	-0.021	0.000	0.000	0.000	0.000
194	A	194	TRP	0	0.027	0.018	19.015	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.937	-0.979	22.254	-0.120	-0.120	0.000	0.000	0.000	0.000
196	A	196	HIS	0	-0.001	-0.012	21.767	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.015	-0.005	24.924	0.003	0.003	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.038	0.053	22.596	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.054	-0.016	23.619	0.029	0.029	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.029	0.014	22.074	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.001	-0.009	24.121	0.014	0.014	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.027	0.006	24.893	-0.008	-0.008	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.015	0.019	26.788	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.014	-0.030	28.234	0.010	0.010	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.107	-0.054	30.864	0.008	0.008	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.008	-0.041	25.519	0.010	0.010	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.013	0.007	27.168	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.023	-0.015	20.335	0.012	0.012	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.006	0.010	24.411	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.017	-0.025	26.955	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.777	-0.896	30.105	-0.054	-0.054	0.000	0.000	0.000	0.000
212	A	212	GLN	0	0.015	0.048	29.866	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.017	-0.016	26.614	0.008	0.008	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.883	0.932	27.828	0.057	0.057	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.876	-0.929	29.501	-0.035	-0.035	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.807	-0.906	25.544	0.006	0.006	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.070	-0.023	24.520	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.009	-0.014	25.433	-0.014	-0.014	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.018	0.002	26.797	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	GLN	0	-0.001	-0.006	21.216	0.010	0.010	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.018	0.003	18.606	-0.022	-0.022	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.067	0.043	24.609	0.002	0.002	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.069	-0.031	27.118	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.001	0.010	26.047	-0.016	-0.016	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.908	0.959	27.309	0.187	0.187	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.021	0.009	27.920	-0.014	-0.014	0.000	0.000	0.000	0.000
227	A	227	HIS	0	-0.044	-0.027	28.855	0.010	0.010	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.012	0.006	29.308	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.013	0.004	28.486	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.021	-0.004	31.243	0.006	0.006	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.016	0.009	33.637	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	232	ALA	0	-0.031	0.000	28.659	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.073	0.041	27.973	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	HIS	1	0.834	0.893	19.391	0.126	0.126	0.000	0.000	0.000	0.000
235	A	235	TRP	0	-0.003	0.014	18.790	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.059	0.020	23.001	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	237	HIS	0	-0.010	-0.013	19.066	0.022	0.022	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.026	-0.018	22.955	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.874	-0.936	24.712	-0.111	-0.111	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.860	0.932	27.717	0.132	0.132	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.058	0.029	25.930	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.772	-0.866	27.323	-0.167	-0.167	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.017	-0.016	30.392	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.002	0.005	23.931	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.020	0.011	24.778	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.817	0.900	27.575	0.153	0.153	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.045	-0.016	28.090	0.003	0.003	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.030	0.001	22.943	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.778	0.842	26.597	0.272	0.272	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.917	0.974	28.996	0.153	0.153	0.000	0.000	0.000	0.000
251	A	251	TYR	0	-0.060	-0.050	23.165	0.002	0.002	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.009	-0.007	23.386	0.000	0.000	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.027	-0.010	27.337	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.887	-0.925	28.766	-0.222	-0.222	0.000	0.000	0.000	0.000
255	A	255	HIS	0	-0.065	-0.018	31.398	0.024	0.024	0.000	0.000	0.000	0.000

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