FMO DATABASE

FMODB ID: LJGZ9

Calculation Name: 1XW8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XW8

Chain ID: A

ChEMBL ID:

UniProt ID: P75746

Base Structure: X-ray

Registration Date: 2023-03-13

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	240
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2788930.955519
FMO2-HF: Nuclear repulsion	2698876.941188
FMO2-HF: Total energy	-90054.014331
FMO2-MP2: Total energy	-90312.976417

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.
-7.638	-1.902	6.651	-3.705	-8.683	-0.019

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 : -0.036 / q_NPA : -0.020

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	ILE	0	0.005	0.032	3.737	-0.997	1.059	-0.013	-0.939	-1.104	0.001
4	A	4	ASP	-1	-0.737	-0.811	5.880	-0.118	-0.118	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.044	-0.012	9.632	0.033	0.033	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.023	-0.002	12.230	0.008	0.008	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.065	0.025	15.820	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.851	-0.914	19.231	0.001	0.001	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.020	0.009	21.995	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.014	-0.019	25.273	0.013	0.013	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.794	-0.903	28.487	-0.003	-0.003	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.080	-0.033	30.271	0.001	0.001	0.000	0.000	0.000	0.000
13	A	13	CYS	0	-0.060	-0.023	29.426	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.048	0.019	26.289	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	SER	0	-0.011	0.001	25.036	0.002	0.002	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.775	-0.917	24.421	-0.082	-0.082	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.062	-0.040	23.720	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.818	-0.915	22.908	-0.187	-0.187	0.000	0.000	0.000	0.000
19	A	19	LEU	0	0.016	0.014	19.539	-0.031	-0.031	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.016	-0.012	18.884	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.044	-0.013	19.347	-0.006	-0.006	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.065	-0.034	15.710	-0.050	-0.050	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.012	0.022	14.303	-0.070	-0.070	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.012	-0.009	12.098	-0.024	-0.024	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.056	-0.056	14.022	0.068	0.068	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.024	0.009	16.519	-0.021	-0.021	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.088	-0.063	18.539	0.037	0.037	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.018	-0.010	21.945	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.013	0.007	25.586	0.013	0.013	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.095	-0.075	28.473	0.002	0.002	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.042	0.024	30.995	0.004	0.004	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.074	-0.026	33.315	0.001	0.001	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.799	0.883	28.274	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.018	0.019	31.072	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.058	0.041	32.372	0.004	0.004	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.829	-0.925	33.319	-0.005	-0.005	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.052	0.009	34.172	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.045	-0.017	34.587	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.020	0.022	31.180	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	MET	0	0.000	0.016	30.150	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.037	-0.015	30.029	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.007	0.009	31.203	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	43	CYS	0	0.006	0.012	26.646	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.001	0.006	26.130	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.862	0.930	26.263	0.037	0.037	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.822	-0.919	25.901	-0.066	-0.066	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.019	0.023	22.289	-0.016	-0.016	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.009	-0.006	22.083	-0.010	-0.010	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.876	0.958	23.719	0.088	0.088	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.084	-0.056	20.270	-0.025	-0.025	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.016	0.012	19.244	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.044	-0.014	17.542	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.020	-0.008	16.602	0.030	0.030	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.024	0.002	18.537	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.074	0.047	21.024	0.025	0.025	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.020	-0.012	21.935	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	57	HIS	0	0.004	0.000	23.283	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.028	0.016	25.284	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.006	-0.012	27.734	0.001	0.001	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.014	0.015	30.352	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.003	0.008	33.515	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	69	SER	0	-0.012	-0.021	39.574	0.001	0.001	0.000	0.000	0.000	0.000
63	A	70	ALA	0	0.026	0.018	36.785	0.000	0.000	0.000	0.000	0.000	0.000
64	A	71	MET	0	-0.018	-0.008	38.394	0.002	0.002	0.000	0.000	0.000	0.000
65	A	72	GLN	0	0.002	-0.003	37.444	0.001	0.001	0.000	0.000	0.000	0.000
66	A	73	LEU	0	0.001	0.019	36.199	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	74	PRO	0	0.021	-0.005	37.093	0.004	0.004	0.000	0.000	0.000	0.000
68	A	75	PRO	0	0.075	0.032	34.690	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.897	-0.946	35.436	0.075	0.075	0.000	0.000	0.000	0.000
70	A	77	THR	0	-0.021	-0.012	37.518	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	78	VAL	0	0.035	0.017	31.836	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	79	TYR	0	-0.007	0.016	32.360	0.002	0.002	0.000	0.000	0.000	0.000
73	A	80	ALA	0	0.018	0.005	33.707	0.000	0.000	0.000	0.000	0.000	0.000
74	A	81	GLN	0	0.015	-0.013	35.053	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	82	THR	0	-0.001	-0.004	28.803	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	83	LEU	0	0.011	0.011	31.100	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	84	TYR	0	-0.052	-0.017	32.676	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	85	GLN	0	0.008	-0.004	30.772	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	86	ILE	0	0.030	0.004	26.990	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	87	GLY	0	0.043	0.026	29.433	0.001	0.001	0.000	0.000	0.000	0.000
81	A	88	ALA	0	-0.038	-0.010	31.901	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	89	LEU	0	0.038	0.014	26.082	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	90	ALA	0	0.039	0.015	28.116	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	91	THR	0	-0.071	-0.048	29.069	0.001	0.001	0.000	0.000	0.000	0.000
85	A	92	ILE	0	-0.006	0.004	31.209	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	93	ALA	0	0.004	-0.003	26.833	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	94	ARG	1	0.939	0.969	28.775	-0.067	-0.067	0.000	0.000	0.000	0.000
88	A	95	ALA	0	-0.067	-0.012	30.165	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	96	GLN	0	-0.072	-0.047	29.929	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	97	GLY	0	-0.023	-0.001	29.694	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	98	GLY	0	0.002	0.009	25.841	0.001	0.001	0.000	0.000	0.000	0.000
92	A	99	VAL	0	-0.032	-0.039	22.898	0.008	0.008	0.000	0.000	0.000	0.000
93	A	100	MET	0	-0.027	0.001	22.820	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	101	ARG	1	0.861	0.904	16.724	-0.165	-0.165	0.000	0.000	0.000	0.000
95	A	102	HIS	0	-0.006	0.002	17.914	0.046	0.046	0.000	0.000	0.000	0.000
96	A	103	VAL	0	-0.002	0.005	20.062	-0.024	-0.024	0.000	0.000	0.000	0.000
97	A	104	LYS	1	0.823	0.922	18.540	0.001	0.001	0.000	0.000	0.000	0.000
98	A	105	PRO	0	-0.008	0.006	21.676	-0.016	-0.016	0.000	0.000	0.000	0.000
99	A	106	HIS	0	0.019	-0.002	23.731	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	107	GLY	0	0.048	0.018	26.142	0.004	0.004	0.000	0.000	0.000	0.000
101	A	108	MET	0	0.032	0.012	27.191	0.007	0.007	0.000	0.000	0.000	0.000
102	A	109	LEU	0	-0.014	0.024	28.313	0.005	0.005	0.000	0.000	0.000	0.000
103	A	110	TYR	0	-0.028	-0.058	18.791	0.015	0.015	0.000	0.000	0.000	0.000
104	A	111	ASN	0	-0.067	-0.064	25.324	0.013	0.013	0.000	0.000	0.000	0.000
105	A	112	GLN	0	-0.064	-0.036	26.751	0.000	0.000	0.000	0.000	0.000	0.000
106	A	113	ALA	0	0.021	0.013	26.147	0.005	0.005	0.000	0.000	0.000	0.000
107	A	114	ALA	0	-0.021	-0.005	23.775	0.012	0.012	0.000	0.000	0.000	0.000
108	A	115	LYS	1	0.965	0.958	25.070	-0.089	-0.089	0.000	0.000	0.000	0.000
109	A	116	GLU	-1	-0.887	-0.924	28.026	0.072	0.072	0.000	0.000	0.000	0.000
110	A	117	ALA	0	0.079	0.037	28.819	0.001	0.001	0.000	0.000	0.000	0.000
111	A	118	GLN	0	0.031	-0.002	29.900	0.008	0.008	0.000	0.000	0.000	0.000
112	A	119	LEU	0	-0.018	0.009	29.940	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	120	ALA	0	0.028	0.017	26.040	0.000	0.000	0.000	0.000	0.000	0.000
114	A	121	ASP	-1	-0.787	-0.855	27.432	0.126	0.126	0.000	0.000	0.000	0.000
115	A	122	ALA	0	-0.031	-0.010	29.444	0.002	0.002	0.000	0.000	0.000	0.000
116	A	123	ILE	0	0.015	0.000	25.866	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	124	ALA	0	0.017	0.013	25.465	0.001	0.001	0.000	0.000	0.000	0.000
118	A	125	ARG	1	0.864	0.903	26.486	-0.105	-0.105	0.000	0.000	0.000	0.000
119	A	126	ALA	0	0.001	0.004	29.570	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	127	VAL	0	0.006	-0.010	23.247	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	128	TYR	0	-0.014	-0.013	25.641	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	129	ALA	0	-0.041	-0.025	27.223	0.000	0.000	0.000	0.000	0.000	0.000
123	A	130	CYS	0	-0.095	-0.028	28.008	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	131	ASP	-1	-0.869	-0.950	25.256	0.144	0.144	0.000	0.000	0.000	0.000
125	A	132	PRO	0	-0.014	-0.005	24.920	0.009	0.009	0.000	0.000	0.000	0.000
126	A	133	ALA	0	-0.064	-0.021	21.551	0.024	0.024	0.000	0.000	0.000	0.000
127	A	134	LEU	0	-0.053	-0.008	20.270	0.011	0.011	0.000	0.000	0.000	0.000
128	A	135	ILE	0	-0.039	-0.025	14.552	0.024	0.024	0.000	0.000	0.000	0.000
129	A	136	LEU	0	-0.021	-0.004	18.466	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	137	VAL	0	0.019	-0.007	15.859	0.034	0.034	0.000	0.000	0.000	0.000
131	A	138	GLY	0	0.038	-0.005	17.395	-0.025	-0.025	0.000	0.000	0.000	0.000
132	A	139	LEU	0	0.007	0.028	17.182	0.019	0.019	0.000	0.000	0.000	0.000
133	A	140	ALA	0	0.018	0.012	14.632	0.016	0.016	0.000	0.000	0.000	0.000
134	A	141	GLY	0	-0.004	0.001	16.550	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	142	SER	0	-0.097	-0.042	18.974	-0.025	-0.025	0.000	0.000	0.000	0.000
136	A	143	GLU	-1	-0.873	-0.963	21.797	0.170	0.170	0.000	0.000	0.000	0.000
137	A	144	LEU	0	-0.008	0.002	21.838	0.005	0.005	0.000	0.000	0.000	0.000
138	A	145	ILE	0	-0.046	-0.009	17.140	0.014	0.014	0.000	0.000	0.000	0.000
139	A	146	ARG	1	0.921	0.957	20.104	-0.190	-0.190	0.000	0.000	0.000	0.000
140	A	147	ALA	0	0.025	-0.002	22.725	0.005	0.005	0.000	0.000	0.000	0.000
141	A	148	GLY	0	0.039	0.019	21.368	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	149	LYS	1	0.867	0.936	16.488	-0.378	-0.378	0.000	0.000	0.000	0.000
143	A	150	GLN	0	-0.065	-0.003	21.192	0.007	0.007	0.000	0.000	0.000	0.000
144	A	151	TYR	0	-0.074	-0.077	24.447	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	152	GLY	0	-0.018	0.002	22.410	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	153	LEU	0	0.009	0.028	21.176	0.012	0.012	0.000	0.000	0.000	0.000
147	A	154	THR	0	0.004	0.010	14.815	0.046	0.046	0.000	0.000	0.000	0.000
148	A	155	THR	0	-0.056	-0.027	16.270	-0.045	-0.045	0.000	0.000	0.000	0.000
149	A	156	ARG	1	0.837	0.904	9.624	-0.570	-0.570	0.000	0.000	0.000	0.000
150	A	157	GLU	-1	-0.834	-0.938	12.800	0.332	0.332	0.000	0.000	0.000	0.000
151	A	158	GLU	-1	-0.744	-0.833	12.406	0.066	0.066	0.000	0.000	0.000	0.000
152	A	159	VAL	0	-0.011	-0.008	11.157	0.021	0.021	0.000	0.000	0.000	0.000
153	A	160	PHE	0	-0.015	-0.025	14.200	-0.044	-0.044	0.000	0.000	0.000	0.000
154	A	161	ALA	0	0.055	0.021	14.626	0.016	0.016	0.000	0.000	0.000	0.000
155	A	162	ASP	-1	-0.850	-0.926	15.826	-0.038	-0.038	0.000	0.000	0.000	0.000
156	A	163	ARG	1	0.844	0.936	18.711	-0.025	-0.025	0.000	0.000	0.000	0.000
157	A	164	GLY	0	0.140	0.092	19.056	0.009	0.009	0.000	0.000	0.000	0.000
158	A	165	TYR	0	0.007	-0.011	16.477	0.008	0.008	0.000	0.000	0.000	0.000
159	A	166	GLN	0	-0.035	-0.033	20.343	-0.025	-0.025	0.000	0.000	0.000	0.000
160	A	167	ALA	0	0.056	0.020	20.796	0.016	0.016	0.000	0.000	0.000	0.000
161	A	168	ASP	-1	-0.854	-0.904	20.973	0.149	0.149	0.000	0.000	0.000	0.000
162	A	169	GLY	0	0.045	0.025	18.622	0.022	0.022	0.000	0.000	0.000	0.000
163	A	170	SER	0	-0.110	-0.063	18.681	0.002	0.002	0.000	0.000	0.000	0.000
164	A	171	LEU	0	-0.022	-0.016	19.236	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	172	VAL	0	0.039	0.037	22.242	0.001	0.001	0.000	0.000	0.000	0.000
166	A	173	PRO	0	-0.045	-0.031	25.350	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	174	ARG	1	1.012	0.985	25.437	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	175	SER	0	-0.042	-0.011	28.643	0.001	0.001	0.000	0.000	0.000	0.000
169	A	176	GLN	0	0.007	0.032	29.366	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	177	SER	0	0.010	0.013	29.886	0.005	0.005	0.000	0.000	0.000	0.000
171	A	178	GLY	0	-0.057	0.043	31.622	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	179	ALA	0	0.073	0.000	35.345	0.003	0.003	0.000	0.000	0.000	0.000
173	A	180	LEU	0	0.063	0.014	31.228	0.000	0.000	0.000	0.000	0.000	0.000
174	A	181	ILE	0	-0.061	-0.044	25.630	0.003	0.003	0.000	0.000	0.000	0.000
175	A	182	GLU	-1	-0.855	-0.910	23.310	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	183	ASN	0	-0.090	-0.082	24.438	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	184	GLU	-1	-0.919	-0.962	21.702	-0.107	-0.107	0.000	0.000	0.000	0.000
178	A	185	GLU	-1	-0.843	-0.930	18.464	-0.224	-0.224	0.000	0.000	0.000	0.000
179	A	186	GLN	0	-0.042	-0.025	17.684	-0.016	-0.016	0.000	0.000	0.000	0.000
180	A	187	ALA	0	0.046	0.016	16.223	0.006	0.006	0.000	0.000	0.000	0.000
181	A	188	LEU	0	-0.037	0.006	13.421	0.015	0.015	0.000	0.000	0.000	0.000
182	A	189	ALA	0	0.032	0.014	11.978	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	190	GLN	0	0.003	0.007	11.557	0.044	0.044	0.000	0.000	0.000	0.000
184	A	191	THR	0	-0.010	-0.043	10.016	0.088	0.088	0.000	0.000	0.000	0.000
185	A	192	LEU	0	-0.071	-0.050	6.452	0.120	0.120	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.871	-0.913	6.901	0.396	0.396	0.000	0.000	0.000	0.000
187	A	194	MET	0	-0.061	-0.022	8.208	0.225	0.225	0.000	0.000	0.000	0.000
188	A	195	VAL	0	-0.038	-0.020	3.923	-0.392	-0.011	0.067	-0.100	-0.349	0.001
189	A	196	GLN	0	-0.015	-0.008	2.764	-0.682	0.967	1.780	-1.286	-2.143	-0.004
190	A	197	HIS	0	-0.084	-0.062	4.070	0.066	0.027	0.000	0.533	-0.493	-0.001
191	A	198	GLY	0	0.020	0.034	7.061	-0.231	-0.231	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.890	0.935	9.037	-0.543	-0.543	0.000	0.000	0.000	0.000
193	A	200	VAL	0	0.035	0.017	11.648	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	201	LYN	0	0.009	0.038	14.372	0.002	0.002	0.000	0.000	0.000	0.000
195	A	202	SER	0	0.001	-0.010	17.506	-0.017	-0.017	0.000	0.000	0.000	0.000
196	A	203	ILE	0	0.000	-0.013	20.448	-0.014	-0.014	0.000	0.000	0.000	0.000
197	A	204	THR	0	-0.068	-0.062	23.589	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	205	GLY	0	-0.026	-0.007	22.662	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	206	GLU	-1	-0.907	-0.924	21.523	0.090	0.090	0.000	0.000	0.000	0.000
200	A	207	TRP	0	-0.062	-0.038	12.264	0.028	0.028	0.000	0.000	0.000	0.000
201	A	208	ALA	0	0.027	0.030	17.033	0.008	0.008	0.000	0.000	0.000	0.000
202	A	209	THR	0	-0.037	-0.028	13.944	0.043	0.043	0.000	0.000	0.000	0.000
203	A	210	VAL	0	-0.027	-0.020	11.314	-0.048	-0.048	0.000	0.000	0.000	0.000
204	A	211	ALA	0	-0.006	-0.001	10.823	0.098	0.098	0.000	0.000	0.000	0.000
205	A	212	ALA	0	-0.017	-0.013	8.718	0.087	0.087	0.000	0.000	0.000	0.000
206	A	213	GLN	0	0.022	0.015	7.621	-0.034	-0.034	0.000	0.000	0.000	0.000
207	A	214	THR	0	-0.021	-0.040	8.906	-0.109	-0.109	0.000	0.000	0.000	0.000
208	A	215	VAL	0	-0.007	-0.002	9.784	0.062	0.062	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.057	-0.009	12.489	-0.046	-0.046	0.000	0.000	0.000	0.000
210	A	217	LEU	0	-0.024	-0.015	13.686	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	218	HIS	0	-0.027	-0.027	17.254	0.000	0.000	0.000	0.000	0.000	0.000
212	A	219	GLY	0	0.031	0.004	20.970	-0.019	-0.019	0.000	0.000	0.000	0.000
213	A	220	ASP	-1	-0.905	-0.944	22.744	-0.061	-0.061	0.000	0.000	0.000	0.000
214	A	221	GLY	0	-0.025	-0.037	25.923	0.005	0.005	0.000	0.000	0.000	0.000
215	A	222	GLU	-1	-0.912	-0.944	26.717	-0.104	-0.104	0.000	0.000	0.000	0.000
216	A	223	HIS	0	-0.023	-0.041	24.733	0.007	0.007	0.000	0.000	0.000	0.000
217	A	224	ALA	0	-0.017	0.025	22.861	-0.009	-0.009	0.000	0.000	0.000	0.000
218	A	225	LEU	0	0.065	0.032	20.753	-0.016	-0.016	0.000	0.000	0.000	0.000
219	A	226	ALA	0	-0.043	-0.028	20.324	-0.031	-0.031	0.000	0.000	0.000	0.000
220	A	227	PHE	0	0.060	0.022	16.113	-0.040	-0.040	0.000	0.000	0.000	0.000
221	A	228	ALA	0	0.056	0.038	16.251	-0.038	-0.038	0.000	0.000	0.000	0.000
222	A	229	ARG	1	0.885	0.935	15.109	0.188	0.188	0.000	0.000	0.000	0.000
223	A	230	ARG	1	0.856	0.937	15.409	0.221	0.221	0.000	0.000	0.000	0.000
224	A	231	LEU	0	0.024	0.012	10.786	-0.058	-0.058	0.000	0.000	0.000	0.000
225	A	232	ARG	1	0.891	0.941	10.761	0.533	0.533	0.000	0.000	0.000	0.000
226	A	233	SER	0	-0.087	-0.048	10.700	-0.130	-0.130	0.000	0.000	0.000	0.000
227	A	234	ALA	0	-0.031	-0.005	10.662	-0.083	-0.083	0.000	0.000	0.000	0.000
228	A	235	PHE	0	0.008	0.012	6.909	-0.158	-0.158	0.000	0.000	0.000	0.000
229	A	236	ALA	0	0.000	-0.008	6.591	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	237	GLU	-1	-0.799	-0.893	5.994	-1.576	-1.576	0.000	0.000	0.000	0.000
231	A	238	LYS	1	0.785	0.883	3.911	0.250	0.508	0.002	-0.062	-0.198	0.000
232	A	239	GLY	0	0.046	0.014	2.500	-2.498	-1.486	1.464	-0.895	-1.581	-0.012
233	A	240	ILE	0	-0.112	-0.049	2.272	-0.566	-0.468	3.349	-0.804	-2.643	-0.003
234	A	241	VAL	0	-0.019	-0.017	3.901	-0.794	-0.473	0.002	-0.152	-0.172	-0.001
235	A	242	VAL	0	0.027	0.023	5.615	-0.305	-0.305	0.000	0.000	0.000	0.000
236	A	243	ALA	0	-0.067	-0.045	8.110	0.154	0.154	0.000	0.000	0.000	0.000
237	A	244	ALA	0	0.073	0.047	9.863	0.032	0.032	0.000	0.000	0.000	0.000
238	A	245	LEU	0	-0.042	-0.026	10.238	0.124	0.124	0.000	0.000	0.000	0.000
239	A	246	GLU	-1	-0.843	-0.907	10.604	0.247	0.247	0.000	0.000	0.000	0.000
240	A	247	HIS	0	0.011	0.024	11.971	0.174	0.174	0.000	0.000	0.000	0.000

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