FMO DATABASE

FMODB ID: VQJM1

Calculation Name: 3W7B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3W7B

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SIP8

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	285
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4036491.040861
FMO2-HF: Nuclear repulsion	3922444.441111
FMO2-HF: Total energy	-114046.59975
FMO2-MP2: Total energy	-114382.900384

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.
-0.113	3.026	0.025	-1.322	-1.842	0.003

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 : -0.007 / q_NPA : -0.010

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	GLU	-1	-0.902	-0.957	3.573	-2.379	0.188	-0.003	-1.213	-1.351	0.003
4	A	4	ALA	0	0.008	0.009	5.643	0.151	0.151	0.000	0.000	0.000	0.000
5	A	5	ARG	1	0.822	0.892	8.784	1.404	1.404	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.010	0.013	11.966	0.046	0.046	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.045	-0.016	14.997	0.007	0.007	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.045	-0.003	18.207	0.026	0.026	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.007	0.004	21.294	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	10	CYS	0	-0.027	0.004	24.922	0.007	0.007	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.025	0.026	27.852	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.855	-0.922	29.580	-0.056	-0.056	0.000	0.000	0.000	0.000
13	A	13	ARG	1	0.923	0.964	29.763	0.031	0.031	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.044	0.013	29.417	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.014	0.000	27.386	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.015	0.029	23.276	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.063	0.027	20.738	0.006	0.006	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.016	0.000	21.266	0.015	0.015	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.010	0.005	22.265	0.022	0.022	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.002	0.002	17.484	0.020	0.020	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.042	-0.027	16.993	0.029	0.029	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.043	0.021	17.404	0.047	0.047	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.016	-0.009	16.418	0.041	0.041	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.007	-0.017	12.565	0.042	0.042	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.026	0.003	14.077	0.074	0.074	0.000	0.000	0.000	0.000
26	A	26	ALA	0	-0.001	-0.002	15.831	0.075	0.075	0.000	0.000	0.000	0.000
27	A	27	HIS	0	-0.104	-0.045	14.254	0.006	0.006	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.014	0.003	12.562	0.088	0.088	0.000	0.000	0.000	0.000
29	A	29	ALA	0	-0.023	0.000	9.522	0.278	0.278	0.000	0.000	0.000	0.000
30	A	30	ASN	0	-0.038	-0.019	7.538	-0.072	-0.072	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.010	-0.016	8.559	-0.122	-0.122	0.000	0.000	0.000	0.000
32	A	32	THR	0	-0.076	-0.035	6.430	0.112	0.112	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.903	-0.962	9.816	-0.492	-0.492	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.013	0.016	12.738	0.021	0.021	0.000	0.000	0.000	0.000
35	A	35	GLN	0	-0.052	-0.025	15.900	0.040	0.040	0.000	0.000	0.000	0.000
36	A	36	GLN	0	0.003	-0.024	19.079	0.008	0.008	0.000	0.000	0.000	0.000
37	A	37	HIS	0	-0.043	-0.015	22.216	0.000	0.000	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.052	0.032	25.780	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.119	-0.053	29.065	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-0.899	-0.954	31.985	-0.071	-0.071	0.000	0.000	0.000	0.000
41	A	41	PRO	0	-0.067	-0.023	33.048	0.001	0.001	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.924	-0.949	33.351	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	43	GLY	0	-0.011	-0.008	35.119	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.062	0.040	34.071	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.041	-0.042	29.777	0.003	0.003	0.000	0.000	0.000	0.000
46	A	46	PHE	0	0.038	0.000	22.539	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	47	PHE	0	0.000	-0.013	23.694	-0.013	-0.013	0.000	0.000	0.000	0.000
48	A	48	MET	0	0.003	-0.002	18.405	0.018	0.018	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.882	0.958	12.303	0.685	0.685	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.023	-0.018	12.608	0.015	0.015	0.000	0.000	0.000	0.000
51	A	51	ALA	0	-0.001	0.006	9.630	-0.026	-0.026	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.001	-0.008	8.176	0.097	0.097	0.000	0.000	0.000	0.000
53	A	53	THR	0	0.015	0.024	3.444	-0.512	-0.065	0.029	-0.103	-0.374	0.000
54	A	54	ALA	0	0.086	0.005	4.949	-0.105	-0.105	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.035	-0.008	5.712	0.698	0.823	-0.001	-0.006	-0.117	0.000
56	A	56	HIS	0	0.029	0.014	6.318	-0.555	-0.555	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.023	0.019	5.495	-0.292	-0.292	0.000	0.000	0.000	0.000
58	A	58	ASP	-1	-0.823	-0.937	8.961	-0.276	-0.276	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.029	-0.022	11.184	-0.065	-0.065	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.013	-0.005	12.121	-0.022	-0.022	0.000	0.000	0.000	0.000
61	A	61	ARG	1	0.897	0.971	12.889	0.448	0.448	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.005	0.002	14.372	-0.010	-0.010	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.014	-0.024	17.423	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.042	0.031	13.038	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.890	-0.965	16.372	-0.196	-0.196	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.928	0.968	18.556	-0.049	-0.049	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.066	0.040	19.363	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.035	0.030	18.208	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	69	GLN	0	0.050	0.026	20.298	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.962	-0.988	23.333	0.041	0.041	0.000	0.000	0.000	0.000
71	A	71	VAL	0	-0.064	-0.043	22.692	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.032	-0.020	21.061	0.001	0.001	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.023	0.008	23.015	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.002	-0.014	24.641	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	75	ARG	1	0.865	0.953	27.451	-0.030	-0.030	0.000	0.000	0.000	0.000
76	A	76	PHE	0	-0.028	-0.035	25.945	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.015	0.008	28.543	-0.007	-0.007	0.000	0.000	0.000	0.000
78	A	78	MET	0	-0.021	-0.015	22.369	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	GLN	0	-0.036	0.006	25.477	-0.008	-0.008	0.000	0.000	0.000	0.000
80	A	80	TRP	0	-0.046	-0.049	17.698	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.866	0.936	17.413	0.478	0.478	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.007	0.018	12.297	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.054	-0.032	13.743	0.011	0.011	0.000	0.000	0.000	0.000
84	A	84	TYR	0	0.010	-0.006	9.129	0.081	0.081	0.000	0.000	0.000	0.000
85	A	85	ALA	0	-0.018	0.001	7.542	0.138	0.138	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.070	-0.024	7.343	0.290	0.290	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.872	-0.939	8.921	-0.409	-0.409	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.930	0.961	12.429	0.947	0.947	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.852	0.924	14.824	0.747	0.747	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.956	1.003	18.233	0.373	0.373	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.040	-0.027	20.758	0.030	0.030	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.051	0.028	23.405	0.011	0.011	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.027	-0.006	25.530	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.024	0.018	28.906	0.012	0.012	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.007	-0.011	32.651	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	96	SER	0	-0.018	0.004	34.828	0.008	0.008	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.908	0.970	38.285	0.113	0.113	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.061	-0.037	37.202	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.126	0.065	34.994	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.103	-0.050	33.359	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.004	0.003	30.786	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.087	0.039	29.211	-0.016	-0.016	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.025	0.011	28.568	-0.017	-0.017	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.896	-0.926	26.103	-0.289	-0.289	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.007	-0.004	24.336	-0.024	-0.024	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.008	0.010	23.765	-0.032	-0.032	0.000	0.000	0.000	0.000
107	A	107	TRP	0	0.014	0.008	23.907	-0.023	-0.023	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.877	0.924	21.364	0.324	0.324	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.004	0.013	18.399	-0.060	-0.060	0.000	0.000	0.000	0.000
110	A	110	ARG	1	0.935	0.956	19.203	0.308	0.308	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.126	-0.047	19.607	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.005	0.009	15.954	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	113	GLU	-1	-0.911	-0.966	15.180	-0.519	-0.519	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.037	-0.031	17.165	0.020	0.020	0.000	0.000	0.000	0.000
115	A	115	PRO	0	-0.048	-0.019	13.118	0.015	0.015	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.026	0.016	14.967	0.009	0.009	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.841	-0.937	16.905	-0.521	-0.521	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.026	-0.017	19.003	0.042	0.042	0.000	0.000	0.000	0.000
119	A	119	ARG	1	0.780	0.879	21.990	0.328	0.328	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.002	-0.006	24.784	0.023	0.023	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.015	0.003	28.144	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.002	0.007	30.441	0.015	0.015	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.029	0.012	33.654	0.000	0.000	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.029	0.030	36.740	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	HIS	0	-0.047	-0.043	39.528	0.011	0.011	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.012	-0.001	39.404	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.870	-0.965	39.214	-0.128	-0.128	0.000	0.000	0.000	0.000
128	A	128	HIS	0	0.014	0.006	34.685	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.841	0.924	34.755	0.139	0.139	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.918	-0.953	34.683	-0.140	-0.140	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.875	-0.947	31.686	-0.195	-0.195	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.026	-0.032	29.531	-0.012	-0.012	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.837	-0.923	29.639	-0.172	-0.172	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.896	0.979	29.622	0.193	0.193	0.000	0.000	0.000	0.000
135	A	135	PHE	0	-0.111	-0.069	25.232	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	136	GLY	0	-0.028	-0.004	25.534	-0.023	-0.023	0.000	0.000	0.000	0.000
137	A	137	ILE	0	-0.039	-0.016	24.215	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.024	0.014	27.351	0.019	0.019	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.029	0.027	30.271	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	140	HIS	0	0.016	-0.003	31.604	0.021	0.021	0.000	0.000	0.000	0.000
141	A	141	HIS	0	0.007	-0.007	35.348	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	142	VAL	0	0.002	-0.002	37.492	0.006	0.006	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.022	-0.015	40.314	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	144	VAL	0	0.031	0.009	41.558	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.925	-0.958	44.364	-0.089	-0.089	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.956	0.958	48.118	0.082	0.082	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.021	0.019	50.119	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.883	0.945	48.453	0.085	0.085	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.886	0.949	43.039	0.106	0.106	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.848	-0.949	43.955	-0.094	-0.094	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.888	-0.939	43.810	-0.093	-0.093	0.000	0.000	0.000	0.000
152	A	152	ALA	0	-0.019	-0.007	41.645	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.807	-0.903	39.270	-0.128	-0.128	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.883	-0.910	38.585	-0.108	-0.108	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.952	0.977	37.188	0.125	0.125	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.034	-0.023	34.454	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	157	LEU	0	0.027	0.018	34.067	-0.012	-0.012	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.059	0.042	33.589	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.055	-0.039	32.650	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	160	LEU	0	-0.024	-0.022	29.550	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.912	-0.959	28.863	-0.165	-0.165	0.000	0.000	0.000	0.000
162	A	162	ALA	0	-0.056	-0.019	29.697	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.869	-0.915	26.506	-0.252	-0.252	0.000	0.000	0.000	0.000
164	A	164	GLY	0	-0.005	0.010	25.113	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	165	VAL	0	-0.079	-0.048	24.052	-0.031	-0.031	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.858	-0.935	19.780	-0.449	-0.449	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.073	-0.042	21.933	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.030	0.015	24.733	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	169	VAL	0	0.000	-0.010	25.094	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.022	0.003	28.256	0.009	0.009	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.011	0.009	30.032	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.804	0.871	31.806	0.166	0.166	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.046	0.028	35.026	0.006	0.006	0.000	0.000	0.000	0.000
174	A	174	MET	0	-0.070	-0.078	36.782	0.002	0.002	0.000	0.000	0.000	0.000
175	A	175	GLN	0	-0.029	0.004	39.696	0.011	0.011	0.000	0.000	0.000	0.000
176	A	176	ILE	0	0.030	0.003	39.743	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.003	0.001	35.458	0.001	0.001	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.096	-0.077	39.772	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	PRO	0	0.084	0.015	39.732	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.078	0.057	39.040	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.008	0.000	33.452	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	182	VAL	0	-0.036	-0.025	34.564	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.904	-0.933	34.139	-0.122	-0.122	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.848	0.928	33.203	0.132	0.132	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.070	-0.039	28.619	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	186	PRO	0	0.085	0.043	28.955	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.003	-0.007	27.266	-0.018	-0.018	0.000	0.000	0.000	0.000
188	A	188	ARG	1	0.901	0.962	24.153	0.235	0.235	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.029	0.032	27.259	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.003	0.016	24.440	0.010	0.010	0.000	0.000	0.000	0.000
191	A	191	ASN	0	-0.023	-0.014	28.901	0.000	0.000	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.016	0.009	30.729	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	193	HIS	1	0.786	0.875	33.053	0.159	0.159	0.000	0.000	0.000	0.000
194	A	194	HIS	0	0.070	0.041	36.304	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.023	-0.006	37.987	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.031	-0.027	39.956	0.000	0.000	0.000	0.000	0.000	0.000
197	A	197	LEU	0	0.025	0.045	41.504	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.015	-0.019	44.930	0.002	0.002	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.044	0.023	44.542	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	200	PHE	0	-0.008	-0.021	45.405	0.005	0.005	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.018	0.019	46.758	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	202	GLY	0	0.026	0.004	48.274	0.005	0.005	0.000	0.000	0.000	0.000
203	A	203	ALA	0	-0.015	0.013	48.764	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.876	-0.946	47.995	-0.087	-0.087	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.120	0.056	45.063	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.010	-0.008	39.209	0.003	0.003	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.862	0.929	46.153	0.077	0.077	0.000	0.000	0.000	0.000
208	A	208	GLN	0	-0.006	-0.010	49.316	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.013	0.009	46.104	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	TYR	0	-0.021	-0.032	48.093	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.912	-0.944	49.688	-0.067	-0.067	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.908	0.972	50.379	0.073	0.073	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.007	0.014	50.833	0.002	0.002	0.000	0.000	0.000	0.000
214	A	214	VAL	0	-0.026	-0.016	45.442	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	LYS	1	0.926	0.952	45.399	0.078	0.078	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.006	-0.016	39.416	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	ILE	0	-0.025	0.005	38.804	0.005	0.005	0.000	0.000	0.000	0.000
218	A	218	GLY	0	0.084	0.040	37.071	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	219	ALA	0	-0.046	-0.024	33.768	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	THR	0	-0.003	-0.004	33.216	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	221	ALA	0	0.012	0.008	28.788	0.003	0.003	0.000	0.000	0.000	0.000
222	A	222	HIS	0	-0.034	-0.029	30.490	0.004	0.004	0.000	0.000	0.000	0.000
223	A	223	TYR	0	0.053	-0.025	24.042	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.060	-0.023	30.805	0.014	0.014	0.000	0.000	0.000	0.000
225	A	225	THR	0	0.012	-0.004	33.442	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	226	GLU	-1	-0.916	-0.957	35.876	-0.121	-0.121	0.000	0.000	0.000	0.000
227	A	227	GLU	-1	-0.965	-0.985	37.450	-0.105	-0.105	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.040	-0.006	40.004	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ASP	-1	-0.944	-0.974	40.021	-0.108	-0.108	0.000	0.000	0.000	0.000
230	A	230	GLN	0	0.037	0.039	36.215	-0.007	-0.007	0.000	0.000	0.000	0.000
231	A	231	GLY	0	0.059	0.039	34.190	0.002	0.002	0.000	0.000	0.000	0.000
232	A	232	PRO	0	-0.016	-0.006	30.108	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.008	-0.008	30.981	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	234	ILE	0	-0.047	-0.006	25.574	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	GLU	-1	-0.768	-0.873	26.765	-0.249	-0.249	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.133	-0.079	28.798	0.013	0.013	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.806	-0.901	30.845	-0.194	-0.194	0.000	0.000	0.000	0.000
238	A	238	VAL	0	-0.063	-0.045	32.926	0.010	0.010	0.000	0.000	0.000	0.000
239	A	239	VAL	0	0.029	0.024	35.080	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	240	ARG	1	0.944	0.970	37.185	0.107	0.107	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.041	-0.009	40.318	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	242	SER	0	-0.064	-0.060	43.369	0.005	0.005	0.000	0.000	0.000	0.000
243	A	243	HIS	0	0.033	-0.002	46.820	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	244	ARG	1	0.936	0.968	46.620	0.082	0.082	0.000	0.000	0.000	0.000
245	A	245	HIS	0	0.065	0.063	42.628	0.003	0.003	0.000	0.000	0.000	0.000
246	A	246	SER	0	0.054	-0.011	47.057	0.001	0.001	0.000	0.000	0.000	0.000
247	A	247	VAL	0	0.052	0.012	46.837	-0.005	-0.005	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.882	0.931	45.695	0.091	0.091	0.000	0.000	0.000	0.000
249	A	249	GLU	-1	-0.790	-0.860	43.735	-0.097	-0.097	0.000	0.000	0.000	0.000
250	A	250	MET	0	0.023	0.022	42.271	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.928	0.978	41.191	0.095	0.095	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.915	0.953	38.358	0.115	0.115	0.000	0.000	0.000	0.000
253	A	253	LEU	0	0.049	0.026	37.613	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.036	0.012	36.621	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	255	ARG	1	0.879	0.955	35.852	0.130	0.130	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.926	-0.966	33.005	-0.169	-0.169	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.007	0.006	31.700	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	258	GLU	-1	-0.787	-0.889	31.656	-0.175	-0.175	0.000	0.000	0.000	0.000
259	A	259	ARG	1	0.929	0.971	29.326	0.197	0.197	0.000	0.000	0.000	0.000
260	A	260	THR	0	-0.023	0.004	26.924	-0.024	-0.024	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.013	0.002	26.534	-0.022	-0.022	0.000	0.000	0.000	0.000
262	A	262	LEU	0	0.007	-0.002	27.123	-0.011	-0.011	0.000	0.000	0.000	0.000
263	A	263	ALA	0	0.047	0.022	23.462	-0.020	-0.020	0.000	0.000	0.000	0.000
264	A	264	ARG	1	0.800	0.893	22.563	0.225	0.225	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.044	0.021	22.179	-0.030	-0.030	0.000	0.000	0.000	0.000
266	A	266	VAL	0	0.013	0.005	21.313	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.943	0.963	15.042	0.610	0.610	0.000	0.000	0.000	0.000
268	A	268	TRP	0	0.013	0.002	17.765	-0.061	-0.061	0.000	0.000	0.000	0.000
269	A	269	HIS	0	0.071	0.074	18.795	-0.020	-0.020	0.000	0.000	0.000	0.000
270	A	270	LEU	0	-0.044	-0.022	16.737	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	271	GLU	-1	-0.889	-0.936	13.951	-0.900	-0.900	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.714	-0.861	14.408	-0.774	-0.774	0.000	0.000	0.000	0.000
273	A	273	ARG	1	0.823	0.892	13.464	0.697	0.697	0.000	0.000	0.000	0.000
274	A	274	ILE	0	-0.013	0.015	18.404	0.046	0.046	0.000	0.000	0.000	0.000
275	A	275	LEU	0	-0.015	0.004	20.141	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.011	-0.007	23.575	0.013	0.013	0.000	0.000	0.000	0.000
277	A	277	HIS	0	0.019	0.009	27.091	0.010	0.010	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.956	-0.974	29.882	-0.101	-0.101	0.000	0.000	0.000	0.000
279	A	279	ASN	0	0.040	-0.005	33.357	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	280	ARG	1	0.923	0.966	30.554	0.125	0.125	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.027	-0.039	26.303	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	282	VAL	0	0.002	0.021	23.652	0.011	0.011	0.000	0.000	0.000	0.000
283	A	283	VAL	0	-0.018	-0.013	21.827	-0.022	-0.022	0.000	0.000	0.000	0.000
284	A	284	PHE	0	0.000	0.000	18.621	0.014	0.014	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.042	0.032	17.415	-0.061	-0.061	0.000	0.000	0.000	0.000

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