FMO DATABASE

FMODB ID: R8QR8

Calculation Name: 2B6P-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2B6P

Chain ID: A

ChEMBL ID:

UniProt ID: Q6J8I9

Base Structure: X-ray

Registration Date: 2023-09-22

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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3197466.465759
FMO2-HF: Nuclear repulsion	3100249.226688
FMO2-HF: Total energy	-97217.239071
FMO2-MP2: Total energy	-97505.132073

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:2:TRP)

Summations of interaction energy for fragment #1(A:2:TRP)

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.
-7.002	-2.495	14.925	-5.695	-13.738	0.028

Interaction energy analysis for fragmet #1(A:2:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.081 / q_NPA : -0.086

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	4	LEU	0	0.038	0.004	2.328	-1.687	0.878	0.700	-1.196	-2.068	-0.006
4	A	5	ARG	1	0.906	0.981	3.914	-1.083	-0.376	0.007	-0.150	-0.564	-0.001
5	A	6	SER	0	0.052	0.019	2.258	-1.384	0.239	1.504	-1.015	-2.113	0.004
6	A	7	ALA	0	0.066	0.013	3.773	0.044	0.360	0.009	-0.040	-0.285	0.000
7	A	8	SER	0	-0.064	-0.078	6.366	0.064	0.064	0.000	0.000	0.000	0.000
8	A	9	PHE	0	0.008	0.046	3.515	-1.809	-0.115	0.032	-0.221	-1.506	0.000
9	A	10	TRP	0	0.072	0.026	2.571	-2.817	0.308	1.025	-1.207	-2.943	0.016
10	A	11	ARG	1	0.967	0.983	7.667	-0.744	-0.744	0.000	0.000	0.000	0.000
11	A	12	ALA	0	0.032	0.025	8.639	-0.120	-0.120	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.015	0.014	7.002	-0.132	-0.132	0.000	0.000	0.000	0.000
13	A	14	CYS	0	-0.033	-0.021	10.904	-0.181	-0.181	0.000	0.000	0.000	0.000
14	A	15	ALA	0	0.023	0.022	13.235	-0.089	-0.089	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.682	-0.807	13.067	0.268	0.268	0.000	0.000	0.000	0.000
16	A	17	PHE	0	-0.022	0.032	14.794	-0.067	-0.067	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.011	-0.014	16.546	-0.050	-0.050	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.022	0.018	18.528	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.024	-0.033	18.420	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	21	LEU	0	-0.021	0.018	21.032	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	22	PHE	0	0.020	-0.015	22.339	-0.019	-0.019	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.001	-0.003	23.623	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.028	-0.006	24.000	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.031	0.004	26.453	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	26	PHE	0	-0.001	-0.016	27.697	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	27	GLY	0	0.009	0.012	29.328	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.027	-0.025	28.591	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	29	GLY	0	0.024	0.015	31.942	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.010	0.006	33.953	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.059	-0.057	34.270	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.070	-0.010	34.760	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	33	ARG	1	0.888	0.950	38.239	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	34	TRP	0	0.008	-0.004	41.641	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.146	0.073	43.304	0.002	0.002	0.000	0.000	0.000	0.000
35	A	36	PRO	0	-0.082	-0.070	43.772	0.001	0.001	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.099	0.047	43.429	0.000	0.000	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.023	0.000	43.943	0.002	0.002	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.066	0.023	44.667	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	HIS	0	-0.035	0.010	39.749	0.003	0.003	0.000	0.000	0.000	0.000
40	A	41	VAL	0	0.022	-0.002	39.424	0.003	0.003	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.015	0.009	38.871	0.004	0.004	0.000	0.000	0.000	0.000
42	A	43	GLN	0	0.016	0.008	38.738	0.003	0.003	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.017	0.020	35.040	0.004	0.004	0.000	0.000	0.000	0.000
44	A	45	ALA	0	-0.005	-0.016	34.551	0.005	0.005	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.014	0.004	33.798	0.006	0.006	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.018	0.028	33.350	0.006	0.006	0.000	0.000	0.000	0.000
47	A	48	PHE	0	0.002	-0.002	28.869	0.007	0.007	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.011	0.012	28.973	0.009	0.009	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.007	-0.013	29.149	0.009	0.009	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.004	0.029	27.612	0.008	0.008	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.001	-0.007	22.757	0.012	0.012	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.020	0.013	24.496	0.013	0.013	0.000	0.000	0.000	0.000
53	A	54	THR	0	-0.032	-0.029	25.724	0.008	0.008	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.017	-0.016	21.701	0.013	0.013	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.002	-0.004	20.699	0.024	0.024	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.012	-0.003	20.997	0.022	0.022	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.055	-0.022	21.689	0.013	0.013	0.000	0.000	0.000	0.000
58	A	59	VAL	0	-0.009	-0.019	16.389	0.020	0.020	0.000	0.000	0.000	0.000
59	A	60	GLY	0	0.052	0.027	16.240	0.038	0.038	0.000	0.000	0.000	0.000
60	A	61	HIS	0	-0.020	-0.009	16.384	0.021	0.021	0.000	0.000	0.000	0.000
61	A	62	ILE	0	-0.059	-0.022	12.545	0.049	0.049	0.000	0.000	0.000	0.000
62	A	63	SER	0	-0.071	-0.068	11.592	0.091	0.091	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.029	0.035	12.641	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.052	-0.010	15.400	-0.044	-0.044	0.000	0.000	0.000	0.000
65	A	66	HIS	0	0.023	0.017	14.056	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.040	-0.028	17.246	-0.031	-0.031	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.039	-0.009	18.571	-0.034	-0.034	0.000	0.000	0.000	0.000
68	A	69	PRO	0	0.028	0.030	17.207	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.017	0.014	18.134	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.019	0.015	18.540	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.004	-0.010	13.565	0.010	0.010	0.000	0.000	0.000	0.000
72	A	73	PHE	0	-0.027	-0.026	15.736	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.025	0.007	17.475	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	75	PHE	0	0.026	0.008	15.126	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	76	LEU	0	-0.052	-0.006	12.110	-0.022	-0.022	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.003	0.010	15.043	-0.035	-0.035	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.080	0.058	17.878	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	79	SER	0	-0.113	-0.075	14.719	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	80	GLN	0	-0.026	-0.025	13.454	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	81	MET	0	-0.059	-0.005	10.086	0.054	0.054	0.000	0.000	0.000	0.000
81	A	82	SER	0	0.059	0.032	5.484	0.216	0.216	0.000	0.000	0.000	0.000
82	A	83	LEU	0	0.036	0.005	8.702	0.183	0.183	0.000	0.000	0.000	0.000
83	A	84	LEU	0	0.013	0.014	2.187	2.056	-3.545	11.649	-1.855	-4.193	0.015
84	A	85	ARG	1	0.960	0.982	4.902	0.003	0.003	0.000	0.000	0.000	0.000
85	A	86	ALA	0	0.055	0.025	7.360	0.118	0.118	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.056	0.027	8.430	0.055	0.055	0.000	0.000	0.000	0.000
87	A	88	CYS	0	-0.019	-0.006	5.959	0.283	0.283	0.000	0.000	0.000	0.000
88	A	89	TYR	0	-0.027	-0.031	8.813	0.032	0.032	0.000	0.000	0.000	0.000
89	A	90	MET	0	-0.016	-0.002	11.895	-0.058	-0.058	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.019	0.007	10.710	-0.041	-0.041	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.007	-0.005	12.321	-0.046	-0.046	0.000	0.000	0.000	0.000
92	A	93	GLN	0	0.023	-0.014	13.939	-0.092	-0.092	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.039	-0.010	16.491	-0.035	-0.035	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.017	-0.013	14.162	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	96	GLY	0	0.036	0.016	17.569	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.005	-0.011	19.184	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.012	-0.007	21.274	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.049	0.029	21.102	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.019	0.019	23.013	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	101	ALA	0	0.000	-0.009	25.255	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	102	ALA	0	-0.013	-0.007	25.714	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	103	VAL	0	0.008	-0.012	25.615	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	104	LEU	0	-0.003	0.015	28.448	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	105	TYR	0	0.001	-0.029	30.633	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	106	SER	0	-0.122	-0.073	30.934	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	107	VAL	0	0.007	0.013	32.100	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.030	0.016	34.744	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	PRO	0	0.041	0.013	36.785	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	110	PRO	0	0.134	0.033	39.517	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.017	0.041	40.669	0.001	0.001	0.000	0.000	0.000	0.000
111	A	112	VAL	0	-0.084	-0.058	39.302	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.856	0.941	36.090	-0.027	-0.027	0.000	0.000	0.000	0.000
113	A	114	GLY	0	0.038	0.034	36.975	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	ASN	0	-0.017	-0.002	35.858	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.035	-0.007	30.866	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.017	0.021	32.476	0.005	0.005	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.021	0.016	31.039	0.005	0.005	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.042	0.012	29.895	0.004	0.004	0.000	0.000	0.000	0.000
119	A	120	THR	0	0.003	-0.010	32.911	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	121	LEU	0	-0.046	-0.013	34.719	0.001	0.001	0.000	0.000	0.000	0.000
121	A	122	HIS	0	0.058	0.033	38.015	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	PRO	0	0.027	0.001	41.616	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	GLY	0	-0.022	-0.003	44.202	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	125	VAL	0	-0.045	-0.011	39.321	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	SER	0	0.041	0.031	40.839	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	VAL	0	0.112	0.036	34.886	0.002	0.002	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.011	0.019	35.835	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	GLN	0	0.029	0.000	36.819	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	ALA	0	0.041	0.019	35.631	0.002	0.002	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.032	-0.035	31.223	0.003	0.003	0.000	0.000	0.000	0.000
131	A	132	ILE	0	0.018	0.014	32.588	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	VAL	0	0.007	0.008	34.546	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.711	-0.835	30.134	0.047	0.047	0.000	0.000	0.000	0.000
134	A	135	ILE	0	-0.031	0.021	29.914	0.005	0.005	0.000	0.000	0.000	0.000
135	A	136	PHE	0	0.026	0.001	30.547	0.003	0.003	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.051	-0.017	31.375	0.005	0.005	0.000	0.000	0.000	0.000
137	A	138	THR	0	0.009	-0.007	25.456	0.008	0.008	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.007	0.042	27.318	0.006	0.006	0.000	0.000	0.000	0.000
139	A	140	GLN	0	-0.021	-0.005	28.751	0.006	0.006	0.000	0.000	0.000	0.000
140	A	141	PHE	0	-0.012	-0.005	24.349	0.007	0.007	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.012	0.001	22.897	0.009	0.009	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.011	0.017	24.578	0.005	0.005	0.000	0.000	0.000	0.000
143	A	144	CYS	0	-0.010	-0.002	26.800	0.003	0.003	0.000	0.000	0.000	0.000
144	A	145	ILE	0	-0.012	0.017	20.834	0.008	0.008	0.000	0.000	0.000	0.000
145	A	146	PHE	0	-0.040	-0.023	19.728	0.012	0.012	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.018	0.009	22.822	0.006	0.006	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.124	-0.089	24.636	0.007	0.007	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.058	-0.042	17.859	0.005	0.005	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.819	-0.843	20.068	0.109	0.109	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.849	-0.925	18.874	0.141	0.141	0.000	0.000	0.000	0.000
151	A	152	ARG	1	0.702	0.827	21.226	-0.080	-0.080	0.000	0.000	0.000	0.000
152	A	153	ARG	1	0.861	0.883	23.964	-0.103	-0.103	0.000	0.000	0.000	0.000
153	A	154	ASN	0	-0.053	0.005	26.221	0.005	0.005	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.133	0.090	27.623	0.007	0.007	0.000	0.000	0.000	0.000
155	A	156	ARG	1	0.884	0.922	29.909	-0.075	-0.075	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.014	0.004	25.657	-0.006	-0.006	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.026	0.041	29.756	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.014	-0.007	27.453	0.008	0.008	0.000	0.000	0.000	0.000
159	A	160	VAL	0	0.107	0.033	22.540	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	161	ALA	0	0.017	0.015	24.469	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.031	-0.001	25.453	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	163	ALA	0	-0.017	0.022	27.863	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	164	VAL	0	0.051	0.021	23.648	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.020	0.002	26.893	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.022	-0.015	28.561	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	167	SER	0	0.005	0.025	28.757	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.009	-0.009	26.884	-0.007	-0.007	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.014	-0.021	30.051	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.015	0.014	33.439	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.029	-0.003	32.647	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	172	HIS	1	0.849	0.915	30.362	-0.070	-0.070	0.000	0.000	0.000	0.000
172	A	173	LEU	0	0.000	-0.014	35.247	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	174	PHE	0	-0.014	0.011	36.910	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.057	0.019	35.952	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	MET	0	-0.085	-0.020	36.217	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	TYR	0	0.016	0.007	37.765	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	TYR	0	-0.014	0.010	38.142	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.034	-0.044	33.685	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.030	0.011	34.675	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	ALA	0	-0.051	-0.035	32.882	0.004	0.004	0.000	0.000	0.000	0.000
181	A	182	GLY	0	-0.006	-0.004	29.437	0.003	0.003	0.000	0.000	0.000	0.000
182	A	183	MET	0	-0.129	-0.050	27.842	0.008	0.008	0.000	0.000	0.000	0.000
183	A	184	ASN	0	0.021	0.004	22.446	0.006	0.006	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.069	0.046	21.322	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.039	0.021	19.999	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	187	ARG	1	0.845	0.926	21.994	-0.064	-0.064	0.000	0.000	0.000	0.000
187	A	188	SER	0	-0.018	-0.037	25.371	-0.006	-0.006	0.000	0.000	0.000	0.000
188	A	189	PHE	0	-0.053	-0.038	21.317	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.008	0.011	24.462	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	191	PRO	0	-0.002	-0.002	25.517	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.036	0.028	27.441	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	193	ILE	0	-0.041	-0.027	23.335	-0.007	-0.007	0.000	0.000	0.000	0.000
193	A	194	LEU	0	-0.041	-0.016	26.403	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	195	THR	0	-0.078	-0.039	29.132	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	196	ARG	1	0.902	0.955	27.546	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	197	ASN	0	0.057	0.039	31.683	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.021	-0.002	26.219	0.003	0.003	0.000	0.000	0.000	0.000
198	A	199	THR	0	0.000	0.016	31.500	-0.003	-0.003	0.000	0.000	0.000	0.000
199	A	200	ASN	0	0.033	-0.002	33.802	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	HIS	0	0.045	0.020	26.195	0.003	0.003	0.000	0.000	0.000	0.000
201	A	202	TRP	0	0.066	0.027	27.679	0.003	0.003	0.000	0.000	0.000	0.000
202	A	203	VAL	0	0.037	0.013	28.610	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	TYR	0	-0.045	-0.032	28.005	0.001	0.001	0.000	0.000	0.000	0.000
204	A	205	TRP	0	-0.028	-0.007	19.450	0.009	0.009	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.015	-0.006	24.790	0.002	0.002	0.000	0.000	0.000	0.000
206	A	207	GLY	0	0.046	0.027	27.015	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	PRO	0	0.024	-0.003	24.812	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.008	0.016	21.323	0.004	0.004	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.021	0.013	23.803	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.003	-0.004	26.573	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	ALA	0	-0.015	-0.026	22.266	0.003	0.003	0.000	0.000	0.000	0.000
212	A	213	GLY	0	-0.014	-0.011	23.084	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	LEU	0	0.011	-0.011	24.056	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	215	GLY	0	0.013	0.004	26.601	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	SER	0	-0.023	-0.010	20.695	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	LEU	0	-0.005	-0.008	23.742	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	LEU	0	-0.024	-0.006	25.933	0.002	0.002	0.000	0.000	0.000	0.000
218	A	219	TYR	0	-0.040	-0.079	23.711	0.002	0.002	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.744	-0.898	21.588	0.041	0.041	0.000	0.000	0.000	0.000
220	A	221	PHE	0	-0.087	-0.058	22.434	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	222	LEU	0	-0.016	-0.014	27.009	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.040	0.010	29.263	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	PHE	0	-0.011	0.002	26.578	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	PRO	0	0.026	0.022	25.704	0.004	0.004	0.000	0.000	0.000	0.000
225	A	226	ARG	1	0.870	0.968	18.891	-0.072	-0.072	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.026	-0.027	21.231	-0.010	-0.010	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.883	0.969	15.402	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	229	SER	0	0.008	-0.010	19.283	-0.017	-0.017	0.000	0.000	0.000	0.000
229	A	230	VAL	0	0.051	-0.007	18.483	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	231	SER	0	0.062	0.038	17.394	-0.034	-0.034	0.000	0.000	0.000	0.000
231	A	232	GLU	-1	-0.776	-0.866	14.278	-0.048	-0.048	0.000	0.000	0.000	0.000
232	A	233	ARG	1	0.907	0.952	13.521	0.012	0.012	0.000	0.000	0.000	0.000
233	A	234	LEU	0	0.020	-0.028	13.792	-0.049	-0.049	0.000	0.000	0.000	0.000
234	A	235	SER	0	-0.052	-0.030	11.208	-0.090	-0.090	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.029	0.003	9.422	-0.105	-0.105	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.098	-0.012	9.267	-0.154	-0.154	0.000	0.000	0.000	0.000
237	A	238	LYS	1	0.979	0.958	8.198	0.537	0.537	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.030	0.007	5.205	-0.521	-0.521	0.000	0.000	0.000	0.000
239	A	240	SER	0	0.049	0.028	4.081	0.404	0.482	-0.001	-0.011	-0.066	0.000
240	A	241	ARG	1	0.895	0.960	5.519	0.204	0.204	0.000	0.000	0.000	0.000
241	A	242	PRO	0	-0.020	-0.024	6.968	0.437	0.437	0.000	0.000	0.000	0.000
242	A	243	SER	0	0.025	0.009	9.394	-0.009	-0.009	0.000	0.000	0.000	0.000
243	A	244	GLU	-1	-0.961	-0.982	8.201	-0.127	-0.127	0.000	0.000	0.000	0.000
244	A	245	SER	0	-0.017	0.007	11.792	-0.073	-0.073	0.000	0.000	0.000	0.000
245	A	246	ASN	0	-0.012	-0.009	14.722	0.035	0.035	0.000	0.000	0.000	0.000
246	A	247	GLY	0	0.063	0.022	18.252	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	248	GLN	0	-0.079	-0.029	20.809	0.021	0.021	0.000	0.000	0.000	0.000
248	A	249	PRO	0	0.008	-0.011	22.769	0.009	0.009	0.000	0.000	0.000	0.000
249	A	250	GLU	-1	-0.864	-0.928	16.835	0.068	0.068	0.000	0.000	0.000	0.000
250	A	251	VAL	0	-0.016	0.015	20.071	0.003	0.003	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.040	-0.046	18.443	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	253	GLY	0	-0.009	-0.012	21.201	0.015	0.015	0.000	0.000	0.000	0.000
253	A	254	GLU	-1	-0.935	-0.968	24.129	0.008	0.008	0.000	0.000	0.000	0.000
254	A	255	PRO	0	-0.039	0.002	25.523	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	256	VAL	0	0.017	-0.001	27.464	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.862	-0.928	29.254	-0.034	-0.034	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.009	0.028	25.231	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	259	LYS	1	0.906	0.920	23.459	0.097	0.097	0.000	0.000	0.000	0.000
259	A	260	THR	0	-0.077	-0.073	20.542	0.002	0.002	0.000	0.000	0.000	0.000
260	A	261	GLN	0	-0.026	0.021	21.142	-0.012	-0.012	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.020	0.020	18.821	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	263	LEU	0	-0.012	-0.003	16.256	-0.017	-0.017	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:TRP)