FMO DATABASE

FMODB ID: R8GJ8

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3453439.134901
FMO2-HF: Nuclear repulsion	3354085.002927
FMO2-HF: Total energy	-99354.131974
FMO2-MP2: Total energy	-99647.79505

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.
-28.601	-37.265	55.438	-19.863	-26.911	-0.131

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 : -0.058 / q_NPA : -0.027

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	-0.024	-0.003	2.194	-6.080	-2.909	5.592	-3.697	-5.066	-0.011
4	A	4	ASN	0	-0.048	-0.028	4.454	-0.177	-0.006	-0.001	-0.024	-0.146	0.000
5	A	5	ILE	0	-0.015	-0.017	7.499	0.130	0.130	0.000	0.000	0.000	0.000
6	A	6	ARG	1	0.923	0.969	10.475	0.369	0.369	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.012	0.004	14.237	0.001	0.001	0.000	0.000	0.000	0.000
8	A	8	GLN	0	-0.039	-0.019	16.041	0.037	0.037	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.013	-0.012	19.815	-0.021	-0.021	0.000	0.000	0.000	0.000
10	A	10	ALA	0	0.000	0.010	22.272	0.014	0.014	0.000	0.000	0.000	0.000
11	A	11	GLN	0	-0.059	-0.033	24.913	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	ASN	0	-0.023	-0.007	28.137	0.016	0.016	0.000	0.000	0.000	0.000
13	A	13	GLN	0	-0.003	-0.012	25.773	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	14	HIS	0	-0.001	-0.004	28.292	0.012	0.012	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.049	-0.026	27.063	0.009	0.009	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.002	0.026	24.901	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.047	-0.055	20.006	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.024	-0.006	17.270	0.016	0.016	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.024	0.007	18.248	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.007	0.010	11.624	-0.011	-0.011	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.049	-0.028	14.864	0.054	0.054	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.031	0.012	10.055	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.006	0.004	9.520	0.021	0.021	0.000	0.000	0.000	0.000
24	A	24	GLY	0	0.044	0.022	12.108	0.018	0.018	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.009	0.001	12.125	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	PHE	0	-0.013	-0.014	12.255	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	27	GLY	0	-0.036	-0.012	12.861	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.032	-0.003	11.085	0.010	0.010	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.028	0.006	10.931	0.016	0.016	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.906	-0.943	12.819	-0.205	-0.205	0.000	0.000	0.000	0.000
31	A	31	ASN	0	-0.094	-0.035	15.434	0.018	0.018	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.058	0.024	15.588	0.015	0.015	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.051	0.021	18.219	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.072	-0.050	19.781	0.000	0.000	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.009	0.004	20.200	0.007	0.007	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.053	0.024	19.200	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.921	0.960	21.330	0.141	0.141	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.846	-0.905	24.392	-0.126	-0.126	0.000	0.000	0.000	0.000
39	A	39	LEU	0	0.039	-0.002	22.062	0.003	0.003	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.002	0.016	22.885	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.056	-0.036	24.349	0.003	0.003	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.775	-0.880	27.078	-0.156	-0.156	0.000	0.000	0.000	0.000
43	A	43	HIS	0	-0.008	0.004	22.416	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.043	0.031	19.554	0.023	0.023	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.014	-0.009	17.805	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.015	0.005	12.009	-0.014	-0.014	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.061	-0.031	13.835	0.017	0.017	0.000	0.000	0.000	0.000
48	A	48	VAL	0	0.059	0.026	8.334	-0.047	-0.047	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.770	-0.873	7.137	-0.203	-0.203	0.000	0.000	0.000	0.000
50	A	50	VAL	0	0.025	0.011	5.825	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	51	ARG	1	0.891	0.906	2.012	-7.433	-7.952	6.762	-2.215	-4.029	0.006
52	A	52	ASN	0	-0.012	-0.033	3.000	0.853	-0.232	0.015	1.420	-0.351	-0.001
53	A	53	HIS	0	0.022	0.017	5.734	-0.055	-0.055	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.033	0.009	7.081	-0.072	-0.072	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.052	-0.039	8.772	0.045	0.045	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.000	-0.009	3.463	-0.559	-0.298	0.013	-0.070	-0.205	0.000
57	A	57	PRO	0	0.027	0.017	1.992	0.969	-1.481	7.358	-1.381	-3.527	0.007
58	A	58	ARG	1	0.799	0.897	3.289	-0.036	0.550	0.186	-0.141	-0.630	-0.003
59	A	59	GLU	-1	-0.905	-0.959	2.497	0.172	1.129	0.502	-0.283	-1.176	-0.003
60	A	60	PRO	0	0.028	0.006	5.003	0.001	0.025	-0.001	-0.001	-0.021	0.000
61	A	61	VAL	0	0.004	0.027	7.263	-0.115	-0.115	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.025	-0.003	6.756	0.362	0.362	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.056	0.027	8.966	-0.186	-0.186	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.038	-0.035	9.221	0.104	0.104	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.056	0.037	9.446	-0.105	-0.105	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.009	0.009	5.938	-0.191	-0.191	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.019	-0.009	4.655	-0.580	-0.425	-0.001	-0.005	-0.148	0.000
68	A	68	ALA	0	0.004	0.011	6.329	-0.476	-0.476	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.024	-0.008	3.152	0.494	0.771	0.012	-0.060	-0.229	0.000
70	A	70	ASP	-1	-0.690	-0.813	1.726	-4.898	-12.774	23.612	-8.765	-6.972	-0.064
71	A	71	LEU	0	-0.072	-0.022	3.232	0.578	0.382	0.029	0.324	-0.157	0.000
72	A	72	VAL	0	0.019	0.015	6.134	0.201	0.201	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.778	-0.886	1.831	-13.483	-15.701	11.361	-4.958	-4.185	-0.062
74	A	74	THR	0	-0.090	-0.068	4.855	0.889	0.967	-0.001	-0.007	-0.069	0.000
75	A	75	LEU	0	-0.034	-0.014	7.134	0.450	0.450	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.793	-0.888	7.877	-0.842	-0.842	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.113	-0.058	7.309	0.253	0.253	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.075	-0.035	9.271	0.198	0.198	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.043	-0.013	12.134	0.136	0.136	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.014	0.007	13.210	0.096	0.096	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.869	-0.929	13.543	-0.470	-0.470	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.945	0.975	15.198	0.239	0.239	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.026	-0.008	14.729	0.014	0.014	0.000	0.000	0.000	0.000
84	A	84	THR	0	0.028	0.026	16.676	0.020	0.020	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.017	0.006	11.152	-0.026	-0.026	0.000	0.000	0.000	0.000
86	A	86	ILE	0	0.001	-0.003	16.377	0.052	0.052	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.025	0.018	15.461	-0.027	-0.027	0.000	0.000	0.000	0.000
88	A	88	HIS	0	-0.027	-0.022	15.569	0.022	0.022	0.000	0.000	0.000	0.000
89	A	89	SER	0	-0.033	-0.031	15.419	0.022	0.022	0.000	0.000	0.000	0.000
90	A	90	MET	0	0.007	0.024	9.581	0.008	0.008	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.088	0.035	11.802	0.013	0.013	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.015	-0.014	12.824	-0.052	-0.052	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.818	0.906	14.768	-0.112	-0.112	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.005	0.002	9.798	0.008	0.008	0.000	0.000	0.000	0.000
95	A	95	VAL	0	0.006	0.001	11.583	-0.068	-0.068	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.035	-0.007	13.461	-0.009	-0.009	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.022	0.026	11.894	0.004	0.004	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.005	0.003	9.473	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.072	-0.048	12.208	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	100	ALA	0	-0.006	-0.002	14.931	0.012	0.012	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.064	-0.017	7.845	0.029	0.029	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.010	-0.009	11.012	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.026	0.014	12.912	-0.053	-0.053	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.908	-0.944	16.236	-0.222	-0.222	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.722	0.835	10.465	0.738	0.738	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.046	-0.022	14.389	-0.043	-0.043	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.903	-0.909	16.429	-0.189	-0.189	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.736	0.821	19.953	0.171	0.171	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.026	0.002	17.450	-0.031	-0.031	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.043	-0.023	19.375	0.027	0.027	0.000	0.000	0.000	0.000
111	A	111	ALA	0	0.027	0.018	19.212	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	112	ILE	0	-0.019	-0.026	19.654	0.014	0.014	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.750	-0.845	20.298	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	ILE	0	-0.067	-0.028	18.046	0.013	0.013	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.058	0.037	21.330	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	116	PRO	0	-0.002	0.012	19.896	0.013	0.013	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.037	0.015	20.877	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.852	-0.925	20.992	0.147	0.147	0.000	0.000	0.000	0.000
119	A	119	TYR	0	-0.056	-0.072	20.436	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	120	HIS	1	0.868	0.945	23.019	-0.118	-0.118	0.000	0.000	0.000	0.000
121	A	121	VAL	0	0.020	0.017	23.418	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.874	0.926	20.023	-0.124	-0.124	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.916	0.951	21.422	-0.061	-0.061	0.000	0.000	0.000	0.000
124	A	124	HIS	0	0.059	0.058	18.867	0.001	0.001	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.782	-0.867	21.336	0.100	0.100	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.891	-0.944	23.358	0.038	0.038	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.025	-0.005	19.286	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.031	-0.024	15.654	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.005	0.014	20.572	0.000	0.000	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.025	0.012	23.233	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	131	ILE	0	-0.027	-0.019	17.033	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.032	-0.025	20.872	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.055	0.034	22.122	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.063	-0.035	22.415	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	135	SER	0	-0.051	-0.021	20.192	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.937	-0.955	22.523	0.055	0.055	0.000	0.000	0.000	0.000
137	A	137	SER	0	-0.104	-0.043	25.728	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.867	-0.936	26.906	0.013	0.013	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.125	-0.066	25.833	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	GLN	0	0.101	0.036	25.050	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.030	-0.016	24.546	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.963	0.964	19.446	0.079	0.079	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.028	-0.005	25.192	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.047	0.021	28.108	0.002	0.002	0.000	0.000	0.000	0.000
145	A	145	ALA	0	0.080	0.050	23.929	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.005	-0.015	26.040	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	ALA	0	-0.068	-0.029	27.364	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ILE	0	0.046	0.031	27.244	0.002	0.002	0.000	0.000	0.000	0.000
149	A	149	MET	0	0.012	0.002	21.422	0.001	0.001	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.817	0.901	26.892	0.016	0.016	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.077	-0.024	30.027	0.003	0.003	0.000	0.000	0.000	0.000
152	A	152	HIS	0	-0.035	-0.010	27.077	0.006	0.006	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.016	-0.007	23.668	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	ASN	0	0.042	0.008	28.332	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.895	-0.938	27.201	0.001	0.001	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.758	-0.877	27.025	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.011	-0.011	26.345	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.013	0.003	21.899	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.016	0.018	22.139	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLN	0	-0.034	-0.038	22.779	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.069	-0.024	15.883	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.027	0.008	17.731	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	163	LEU	0	0.041	0.019	18.152	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.849	0.943	17.833	0.076	0.076	0.000	0.000	0.000	0.000
165	A	165	SER	0	-0.041	-0.023	14.308	-0.027	-0.027	0.000	0.000	0.000	0.000
166	A	166	PHE	0	0.005	0.026	15.932	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	VAL	0	-0.104	-0.075	17.120	-0.011	-0.011	0.000	0.000	0.000	0.000
168	A	168	ASP	-1	-0.912	-0.952	18.722	-0.085	-0.085	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.037	0.020	21.092	0.005	0.005	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.922	-0.937	16.675	0.015	0.015	0.000	0.000	0.000	0.000
171	A	171	TRP	0	-0.046	-0.034	15.058	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.942	0.964	11.677	0.149	0.149	0.000	0.000	0.000	0.000
173	A	173	PHE	0	-0.013	-0.001	9.826	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.023	-0.016	7.691	-0.034	-0.034	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.055	0.016	10.538	0.049	0.049	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.042	0.013	13.196	0.018	0.018	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.022	0.025	8.304	0.012	0.012	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.033	-0.016	9.298	0.033	0.033	0.000	0.000	0.000	0.000
179	A	179	TRP	0	-0.009	-0.006	12.346	-0.013	-0.013	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.904	-0.948	13.787	0.373	0.373	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.021	-0.020	10.623	0.092	0.092	0.000	0.000	0.000	0.000
182	A	182	TYR	0	-0.007	-0.030	13.852	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	183	PRO	0	-0.011	-0.027	15.837	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	184	HIS	0	0.039	0.025	13.689	-0.044	-0.044	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.044	0.001	11.480	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.053	-0.011	14.338	-0.042	-0.042	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.061	0.028	17.442	-0.029	-0.029	0.000	0.000	0.000	0.000
188	A	188	TRP	0	-0.116	-0.083	15.122	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.922	-0.938	15.998	0.228	0.228	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.916	0.950	17.830	-0.098	-0.098	0.000	0.000	0.000	0.000
191	A	191	ILE	0	0.003	0.012	16.456	0.013	0.013	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.009	-0.020	18.720	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ALA	0	0.010	0.012	21.066	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	194	TRP	0	0.036	0.021	19.140	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.945	-0.986	22.241	-0.053	-0.053	0.000	0.000	0.000	0.000
196	A	196	HIS	0	-0.015	-0.014	22.239	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	PRO	0	-0.027	-0.010	24.916	0.005	0.005	0.000	0.000	0.000	0.000
198	A	198	ALA	0	0.047	0.054	22.626	-0.016	-0.016	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.060	-0.019	23.583	0.015	0.015	0.000	0.000	0.000	0.000
200	A	200	PHE	0	0.026	0.012	22.080	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.002	-0.009	24.319	0.003	0.003	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.019	0.002	24.973	0.000	0.000	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.026	0.026	26.722	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	GLY	0	-0.016	-0.031	28.159	0.005	0.005	0.000	0.000	0.000	0.000
205	A	205	ASN	0	-0.089	-0.043	30.697	0.001	0.001	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.007	-0.038	25.343	0.007	0.007	0.000	0.000	0.000	0.000
207	A	207	PRO	0	0.010	0.006	26.828	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	TYR	0	-0.030	-0.019	20.179	0.010	0.010	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.001	0.016	24.528	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.042	-0.041	26.931	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.851	-0.952	30.090	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	212	GLN	0	0.055	0.069	29.666	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	213	TYR	0	-0.026	-0.018	26.615	0.006	0.006	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.944	0.981	27.819	0.012	0.012	0.000	0.000	0.000	0.000
215	A	215	ASP	-1	-0.883	-0.934	29.488	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	ASP	-1	-0.903	-0.961	25.454	0.039	0.039	0.000	0.000	0.000	0.000
217	A	217	LEU	0	-0.074	-0.030	24.581	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	218	LEU	0	-0.013	-0.020	25.416	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.017	0.004	26.748	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	220	GLN	0	0.002	0.001	21.095	0.009	0.009	0.000	0.000	0.000	0.000
221	A	221	PHE	0	0.006	-0.001	18.637	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	222	PRO	0	0.065	0.045	24.587	0.001	0.001	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.041	-0.022	27.105	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.002	0.011	26.038	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.913	0.961	27.284	0.090	0.090	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.022	0.009	27.895	-0.005	-0.005	0.000	0.000	0.000	0.000
227	A	227	HIS	0	-0.055	-0.029	29.086	0.003	0.003	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.020	0.008	29.471	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	229	ILE	0	-0.012	0.003	28.556	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.010	-0.011	31.282	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.027	-0.015	33.570	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	232	ALA	0	0.002	0.011	28.486	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	GLY	0	0.056	0.026	27.691	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	HIS	1	0.831	0.887	19.088	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	235	TRP	0	-0.001	0.016	18.347	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	236	VAL	0	0.062	0.022	22.784	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	HIS	0	-0.023	-0.019	19.077	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.029	-0.020	22.788	-0.005	-0.005	0.000	0.000	0.000	0.000
239	A	239	GLU	-1	-0.883	-0.926	24.557	-0.033	-0.033	0.000	0.000	0.000	0.000
240	A	240	LYS	1	0.902	0.952	27.647	0.046	0.046	0.000	0.000	0.000	0.000
241	A	241	PRO	0	0.044	0.025	26.047	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.796	-0.898	27.381	-0.075	-0.075	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.032	-0.020	30.529	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.006	0.007	24.073	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	245	LEU	0	0.026	0.012	25.135	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	ARG	1	0.856	0.936	27.854	0.065	0.065	0.000	0.000	0.000	0.000
247	A	247	ALA	0	-0.036	-0.009	28.368	0.000	0.000	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.028	0.002	23.261	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	249	ARG	1	0.802	0.881	26.911	0.138	0.138	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.922	0.980	29.148	0.070	0.070	0.000	0.000	0.000	0.000
251	A	251	TYR	0	-0.061	-0.048	23.145	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	LEU	0	0.019	-0.007	23.411	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	ASN	0	0.002	0.011	27.299	-0.009	-0.009	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.912	-0.911	29.146	-0.118	-0.118	0.000	0.000	0.000	0.000
255	A	255	HIS	0	0.014	0.033	31.401	0.008	0.008	0.000	0.000	0.000	0.000

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