FMO DATABASE

FMODB ID: 5JRRZ

Calculation Name: 1TWD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1TWD

Chain ID: A

ChEMBL ID:

UniProt ID: P67825

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	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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2761173.778112
FMO2-HF: Nuclear repulsion	2670454.523801
FMO2-HF: Total energy	-90719.254311
FMO2-MP2: Total energy	-90976.429182

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:ALA)

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

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.
-5.422	1.305	7.966	-5.688	-9.008	-0.025

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.043 / q_NPA : 0.028

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	0.017	-0.001	3.866	-0.373	1.423	-0.006	-0.906	-0.884	0.005
4	A	5	GLU	-1	-0.782	-0.878	5.813	-0.248	-0.248	0.000	0.000	0.000	0.000
5	A	6	ILE	0	-0.020	-0.028	8.663	0.124	0.124	0.000	0.000	0.000	0.000
6	A	7	CYS	0	-0.052	-0.025	11.766	0.054	0.054	0.000	0.000	0.000	0.000
7	A	8	CYS	0	-0.076	-0.021	14.783	0.014	0.014	0.000	0.000	0.000	0.000
8	A	9	TYR	0	0.053	0.008	18.005	0.024	0.024	0.000	0.000	0.000	0.000
9	A	10	SER	0	-0.028	-0.035	21.668	0.017	0.017	0.000	0.000	0.000	0.000
10	A	11	MET	0	0.016	0.020	21.860	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.824	-0.905	22.328	-0.211	-0.211	0.000	0.000	0.000	0.000
12	A	13	CYS	0	-0.087	-0.014	19.312	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.085	0.035	17.698	-0.035	-0.035	0.000	0.000	0.000	0.000
14	A	15	LEU	0	-0.035	-0.012	17.737	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	16	THR	0	-0.003	-0.015	18.141	-0.014	-0.014	0.000	0.000	0.000	0.000
16	A	17	ALA	0	0.034	0.015	13.942	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	18	GLN	0	0.060	0.039	14.210	-0.081	-0.081	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.069	-0.048	15.379	-0.027	-0.027	0.000	0.000	0.000	0.000
19	A	20	ASN	0	-0.071	-0.039	14.676	0.057	0.057	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.052	0.036	11.408	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.008	-0.002	9.715	-0.269	-0.269	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.815	-0.892	6.502	-2.763	-2.763	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.696	0.812	8.293	1.043	1.043	0.000	0.000	0.000	0.000
24	A	25	VAL	0	-0.022	-0.009	11.406	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	26	GLU	-1	-0.774	-0.875	13.600	-0.255	-0.255	0.000	0.000	0.000	0.000
26	A	27	LEU	0	-0.046	-0.029	15.004	0.014	0.014	0.000	0.000	0.000	0.000
27	A	28	CYS	0	0.006	0.005	18.076	0.025	0.025	0.000	0.000	0.000	0.000
28	A	29	ALA	0	0.016	0.003	20.992	0.000	0.000	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.022	-0.001	24.133	0.003	0.003	0.000	0.000	0.000	0.000
30	A	31	PRO	0	0.055	0.020	22.429	0.006	0.006	0.000	0.000	0.000	0.000
31	A	32	LYS	1	0.819	0.913	23.801	0.092	0.092	0.000	0.000	0.000	0.000
32	A	33	GLU	-1	-0.810	-0.891	26.089	-0.071	-0.071	0.000	0.000	0.000	0.000
33	A	34	GLY	0	-0.033	-0.010	22.014	0.004	0.004	0.000	0.000	0.000	0.000
34	A	35	GLY	0	0.001	0.014	21.040	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.043	-0.003	22.068	0.009	0.009	0.000	0.000	0.000	0.000
36	A	37	THR	0	0.048	-0.001	23.785	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	38	PRO	0	-0.054	-0.009	22.575	0.010	0.010	0.000	0.000	0.000	0.000
38	A	39	SER	0	0.049	0.020	25.558	0.002	0.002	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.080	0.029	28.219	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	41	GLY	0	-0.010	0.000	29.636	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.002	-0.005	24.537	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.013	0.017	23.814	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.988	0.986	25.419	0.117	0.117	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.028	-0.013	27.205	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	46	VAL	0	0.039	0.005	20.696	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.867	0.937	22.741	0.214	0.214	0.000	0.000	0.000	0.000
47	A	48	GLN	0	-0.050	-0.018	24.627	0.009	0.009	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.875	0.936	24.758	0.211	0.211	0.000	0.000	0.000	0.000
49	A	50	VAL	0	-0.044	-0.017	18.362	-0.010	-0.010	0.000	0.000	0.000	0.000
50	A	51	THR	0	-0.063	-0.033	19.189	0.020	0.020	0.000	0.000	0.000	0.000
51	A	52	ILE	0	0.037	0.033	13.556	0.010	0.010	0.000	0.000	0.000	0.000
52	A	53	PRO	0	0.010	-0.005	12.391	0.073	0.073	0.000	0.000	0.000	0.000
53	A	54	VAL	0	0.013	0.006	14.499	-0.043	-0.043	0.000	0.000	0.000	0.000
54	A	55	HIS	0	-0.040	-0.014	13.683	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.002	-0.002	16.779	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.007	0.013	18.885	0.006	0.006	0.000	0.000	0.000	0.000
57	A	58	ILE	0	-0.035	-0.020	20.122	0.009	0.009	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.857	0.917	22.742	0.110	0.110	0.000	0.000	0.000	0.000
59	A	60	PRO	0	0.021	0.020	25.049	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	61	ARG	1	0.736	0.823	27.993	0.060	0.060	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.039	0.018	26.689	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	63	GLY	0	-0.048	-0.022	27.272	0.005	0.005	0.000	0.000	0.000	0.000
63	A	64	ASP	-1	-0.785	-0.864	26.046	-0.053	-0.053	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.017	0.001	21.659	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	66	CYS	0	-0.035	-0.007	26.488	0.000	0.000	0.000	0.000	0.000	0.000
66	A	67	TYR	0	-0.019	-0.010	24.554	0.001	0.001	0.000	0.000	0.000	0.000
67	A	68	SER	0	0.016	-0.024	31.355	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.825	-0.934	33.917	-0.045	-0.045	0.000	0.000	0.000	0.000
69	A	70	GLY	0	-0.029	-0.004	35.633	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.783	-0.858	31.672	-0.061	-0.061	0.000	0.000	0.000	0.000
71	A	72	PHE	0	0.010	0.003	28.483	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.003	-0.001	31.412	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	74	ALA	0	-0.015	-0.003	32.236	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.037	0.023	26.287	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.001	-0.008	27.917	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.822	-0.868	29.958	-0.088	-0.088	0.000	0.000	0.000	0.000
77	A	78	ASP	-1	-0.870	-0.915	26.567	-0.124	-0.124	0.000	0.000	0.000	0.000
78	A	79	VAL	0	-0.024	-0.015	24.322	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.840	0.892	26.270	0.076	0.076	0.000	0.000	0.000	0.000
80	A	81	THR	0	-0.042	-0.027	28.490	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.035	-0.031	22.035	-0.008	-0.008	0.000	0.000	0.000	0.000
82	A	83	ARG	1	0.834	0.912	24.492	0.098	0.098	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.847	-0.912	25.743	-0.121	-0.121	0.000	0.000	0.000	0.000
84	A	85	LEU	0	-0.075	-0.032	26.235	0.000	0.000	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.010	0.011	24.632	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	87	PHE	0	-0.062	-0.035	19.918	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	88	PRO	0	-0.002	-0.001	16.563	0.013	0.013	0.000	0.000	0.000	0.000
88	A	89	GLY	0	0.050	0.010	17.002	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.040	-0.016	17.646	0.004	0.004	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.006	0.004	14.847	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	92	THR	0	-0.018	-0.031	17.601	0.020	0.020	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.041	0.018	19.248	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	VAL	0	-0.027	-0.016	21.784	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	LEU	0	-0.036	-0.011	22.980	0.003	0.003	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.754	-0.850	26.791	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	97	VAL	0	-0.019	-0.031	29.563	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	ASP	-1	-0.947	-0.964	31.117	0.001	0.001	0.000	0.000	0.000	0.000
98	A	99	GLY	0	-0.015	0.005	27.020	0.005	0.005	0.000	0.000	0.000	0.000
99	A	100	ASN	0	-0.080	-0.062	25.741	0.011	0.011	0.000	0.000	0.000	0.000
100	A	101	VAL	0	0.044	0.011	22.240	-0.007	-0.007	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.772	-0.869	25.131	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	103	MET	0	0.013	0.011	25.392	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	104	PRO	0	0.007	0.004	28.082	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	105	ARG	1	0.716	0.847	29.823	0.042	0.042	0.000	0.000	0.000	0.000
105	A	106	MET	0	0.036	0.014	21.656	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.850	-0.920	25.866	-0.060	-0.060	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.847	0.917	27.844	0.039	0.039	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.002	-0.001	23.594	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	110	MET	0	0.007	0.014	20.608	-0.016	-0.016	0.000	0.000	0.000	0.000
110	A	111	ALA	0	0.008	0.004	25.045	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	112	ALA	0	-0.072	-0.025	27.886	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.032	-0.001	22.792	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.003	-0.004	24.334	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	115	PRO	0	-0.038	-0.022	22.181	0.000	0.000	0.000	0.000	0.000	0.000
115	A	116	LEU	0	-0.072	-0.011	20.099	-0.023	-0.023	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.015	-0.003	14.852	0.014	0.014	0.000	0.000	0.000	0.000
117	A	118	VAL	0	-0.010	0.000	16.499	-0.029	-0.029	0.000	0.000	0.000	0.000
118	A	119	THR	0	0.010	-0.008	12.794	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	PHE	0	0.037	0.015	15.065	0.014	0.014	0.000	0.000	0.000	0.000
120	A	121	HIS	0	0.056	0.019	15.017	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	122	ARG	1	0.889	0.916	15.020	0.076	0.076	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.025	0.025	17.168	0.018	0.018	0.000	0.000	0.000	0.000
123	A	124	PHE	0	0.070	0.024	16.114	0.014	0.014	0.000	0.000	0.000	0.000
124	A	125	ASP	-1	-0.811	-0.871	16.030	0.015	0.015	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.052	-0.019	18.853	0.008	0.008	0.000	0.000	0.000	0.000
126	A	127	CYS	0	-0.045	-0.002	21.238	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	128	ALA	0	0.029	0.016	23.000	0.010	0.010	0.000	0.000	0.000	0.000
128	A	129	ASN	0	-0.007	-0.004	23.481	0.015	0.015	0.000	0.000	0.000	0.000
129	A	130	PRO	0	0.042	0.041	18.084	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.060	0.033	18.694	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.011	-0.018	20.634	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	133	THR	0	-0.016	-0.012	19.579	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.006	-0.006	14.925	-0.015	-0.015	0.000	0.000	0.000	0.000
134	A	135	ASN	0	0.028	0.018	18.641	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	136	ASN	0	-0.023	-0.018	21.842	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.008	-0.013	17.050	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	138	ALA	0	0.010	0.005	19.031	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	139	GLU	-1	-0.960	-0.966	20.089	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.069	-0.036	21.949	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.021	0.015	20.339	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.088	-0.042	15.829	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.011	0.009	13.909	0.012	0.012	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.818	0.875	9.038	0.555	0.555	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.001	-0.005	11.348	0.006	0.006	0.000	0.000	0.000	0.000
145	A	146	LEU	0	-0.018	0.017	10.359	0.014	0.014	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.049	-0.045	11.161	0.042	0.042	0.000	0.000	0.000	0.000
147	A	148	SER	0	-0.001	-0.037	11.423	0.006	0.006	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.037	0.018	13.732	0.031	0.031	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.079	-0.051	15.277	0.016	0.016	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.845	0.932	17.268	-0.085	-0.085	0.000	0.000	0.000	0.000
151	A	152	SER	0	0.021	0.007	18.249	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	153	ASP	-1	-0.848	-0.911	15.564	0.041	0.041	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.030	0.004	10.730	0.020	0.020	0.000	0.000	0.000	0.000
154	A	155	LEU	0	-0.011	0.007	12.262	0.048	0.048	0.000	0.000	0.000	0.000
155	A	156	GLN	0	-0.057	-0.052	13.748	0.035	0.035	0.000	0.000	0.000	0.000
156	A	157	GLY	0	0.000	0.008	15.258	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	158	LEU	0	0.012	0.008	8.839	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	SER	0	-0.007	-0.006	12.470	0.049	0.049	0.000	0.000	0.000	0.000
159	A	160	LYS	1	0.873	0.914	15.054	-0.148	-0.148	0.000	0.000	0.000	0.000
160	A	161	ILE	0	0.000	-0.003	8.996	-0.008	-0.008	0.000	0.000	0.000	0.000
161	A	162	MET	0	-0.018	0.005	10.472	0.040	0.040	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.865	-0.910	12.191	0.198	0.198	0.000	0.000	0.000	0.000
163	A	164	LEU	0	-0.034	-0.026	13.298	-0.019	-0.019	0.000	0.000	0.000	0.000
164	A	165	ILE	0	0.002	0.005	8.025	-0.034	-0.034	0.000	0.000	0.000	0.000
165	A	166	ALA	0	-0.035	-0.004	12.019	0.011	0.011	0.000	0.000	0.000	0.000
166	A	167	HIS	0	-0.062	-0.029	15.149	-0.017	-0.017	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.824	0.891	16.056	-0.126	-0.126	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.852	-0.915	17.192	0.085	0.085	0.000	0.000	0.000	0.000
169	A	170	ALA	0	0.025	0.019	15.051	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	171	PRO	0	-0.019	0.007	13.994	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	ILE	0	0.001	-0.012	7.738	0.043	0.043	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.004	0.002	8.944	-0.078	-0.078	0.000	0.000	0.000	0.000
173	A	174	MET	0	-0.058	-0.006	6.397	-0.054	-0.054	0.000	0.000	0.000	0.000
174	A	175	ALA	0	0.032	0.028	6.295	0.038	0.038	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.030	-0.002	7.580	-0.130	-0.130	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.005	0.010	10.314	0.041	0.041	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.009	-0.008	13.407	0.037	0.037	0.000	0.000	0.000	0.000
178	A	179	VAL	0	0.032	0.034	7.364	0.018	0.018	0.000	0.000	0.000	0.000
179	A	180	ARG	1	0.799	0.880	10.786	-0.057	-0.057	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.066	0.028	10.061	0.057	0.057	0.000	0.000	0.000	0.000
181	A	182	GLU	-1	-0.829	-0.904	11.084	0.076	0.076	0.000	0.000	0.000	0.000
182	A	183	ASN	0	-0.052	-0.034	11.044	0.039	0.039	0.000	0.000	0.000	0.000
183	A	184	LEU	0	0.044	0.026	4.031	0.002	0.093	-0.001	-0.013	-0.078	0.000
184	A	185	HIS	0	0.034	0.017	6.568	0.192	0.192	0.000	0.000	0.000	0.000
185	A	186	HIS	0	0.043	0.034	7.850	0.280	0.280	0.000	0.000	0.000	0.000
186	A	187	PHE	0	-0.022	-0.021	5.690	0.011	0.011	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.008	0.008	2.626	-0.576	-0.362	1.629	-0.473	-1.370	0.001
188	A	189	ASP	-1	-0.884	-0.937	4.778	1.239	1.252	-0.001	-0.004	-0.008	0.000
189	A	190	ALA	0	-0.055	-0.033	7.850	-0.083	-0.083	0.000	0.000	0.000	0.000
190	A	191	GLY	0	-0.006	0.001	5.646	-0.190	-0.190	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.061	-0.040	4.560	-0.191	-0.082	-0.001	-0.026	-0.082	0.000
192	A	193	LEU	0	0.031	0.015	2.658	-1.024	0.443	1.286	-1.092	-1.661	-0.011
193	A	194	GLU	-1	-0.709	-0.808	2.578	-4.532	-2.470	1.710	-1.895	-1.877	-0.019
194	A	195	VAL	0	-0.007	-0.006	2.744	-0.110	0.644	0.446	-0.186	-1.015	0.000
195	A	196	HIS	0	-0.023	-0.024	4.651	-0.226	-0.262	-0.001	-0.005	0.042	0.000
196	A	197	SER	0	-0.017	-0.033	8.325	0.146	0.146	0.000	0.000	0.000	0.000
197	A	198	SER	0	0.031	0.005	10.777	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.002	0.026	13.010	0.049	0.049	0.000	0.000	0.000	0.000
199	A	200	GLY	0	0.080	0.031	14.850	-0.029	-0.029	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.009	0.007	18.538	0.024	0.024	0.000	0.000	0.000	0.000
201	A	202	TRP	0	0.017	0.009	22.100	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	203	GLN	0	0.049	0.052	25.466	0.017	0.017	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.046	0.003	27.412	0.004	0.004	0.000	0.000	0.000	0.000
204	A	205	SER	0	-0.011	-0.004	31.199	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	206	PRO	0	0.001	0.000	32.958	0.004	0.004	0.000	0.000	0.000	0.000
206	A	207	MET	0	-0.012	-0.009	35.645	0.002	0.002	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.941	0.972	38.771	0.063	0.063	0.000	0.000	0.000	0.000
208	A	209	TYR	0	0.004	-0.011	41.463	0.003	0.003	0.000	0.000	0.000	0.000
209	A	210	ARG	1	0.942	0.968	38.684	0.049	0.049	0.000	0.000	0.000	0.000
210	A	211	ASN	0	0.070	0.063	43.800	0.003	0.003	0.000	0.000	0.000	0.000
211	A	225	TYR	0	0.039	-0.001	28.833	0.002	0.002	0.000	0.000	0.000	0.000
212	A	226	SER	0	-0.090	-0.040	30.066	0.001	0.001	0.000	0.000	0.000	0.000
213	A	227	ARG	1	0.947	0.953	27.192	0.116	0.116	0.000	0.000	0.000	0.000
214	A	228	TYR	0	-0.032	-0.022	17.832	0.018	0.018	0.000	0.000	0.000	0.000
215	A	229	ILE	0	-0.036	-0.030	21.998	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	230	VAL	0	0.031	0.019	15.819	0.015	0.015	0.000	0.000	0.000	0.000
217	A	231	ASP	-1	-0.867	-0.941	16.596	-0.220	-0.220	0.000	0.000	0.000	0.000
218	A	232	GLY	0	0.014	-0.005	15.595	-0.040	-0.040	0.000	0.000	0.000	0.000
219	A	233	ALA	0	0.022	0.021	15.384	-0.045	-0.045	0.000	0.000	0.000	0.000
220	A	234	ALA	0	0.041	0.016	13.770	-0.019	-0.019	0.000	0.000	0.000	0.000
221	A	235	VAL	0	-0.056	-0.028	11.017	-0.044	-0.044	0.000	0.000	0.000	0.000
222	A	236	ALA	0	0.052	0.027	10.531	-0.141	-0.141	0.000	0.000	0.000	0.000
223	A	237	GLU	-1	-0.997	-0.994	11.339	-0.196	-0.196	0.000	0.000	0.000	0.000
224	A	238	MET	0	-0.050	-0.023	7.468	0.059	0.059	0.000	0.000	0.000	0.000
225	A	239	LYS	1	0.839	0.918	6.193	1.953	1.953	0.000	0.000	0.000	0.000
226	A	240	GLY	0	0.053	0.023	6.931	-0.084	-0.084	0.000	0.000	0.000	0.000
227	A	241	ILE	0	-0.078	-0.046	7.021	0.146	0.146	0.000	0.000	0.000	0.000
228	A	242	ILE	0	0.015	0.012	2.026	-0.083	-0.036	2.907	-1.077	-1.877	-0.001
229	A	243	GLU	-1	-0.923	-0.966	4.496	-0.329	-0.229	-0.001	-0.003	-0.096	0.000
230	A	244	ARG	1	0.888	0.936	6.909	0.362	0.362	0.000	0.000	0.000	0.000
231	A	245	HIS	0	-0.065	-0.034	5.805	0.504	0.504	0.000	0.000	0.000	0.000
232	A	246	GLN	0	-0.006	0.003	4.483	-0.038	0.072	-0.001	-0.008	-0.102	0.000
233	A	247	ALA	0	-0.039	-0.005	6.894	-0.134	-0.134	0.000	0.000	0.000	0.000
234	A	248	LYS	1	0.908	0.950	10.364	-0.306	-0.306	0.000	0.000	0.000	0.000

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