FMO DATABASE

FMODB ID: 9G742

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2792374.75149
FMO2-HF: Nuclear repulsion	2702318.915863
FMO2-HF: Total energy	-90055.835626
FMO2-MP2: Total energy	-90314.494174

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.
-7.04	-1.714	6.814	-3.506	-8.635	-0.017

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 : -0.032 / q_NPA : -0.018

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	0.012	0.027	3.759	-0.935	0.936	-0.006	-0.823	-1.042	0.002
4	A	4	ASP	-1	-0.729	-0.805	5.936	-0.262	-0.262	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.013	-0.011	9.740	0.013	0.013	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.018	-0.006	12.210	0.039	0.039	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.063	0.027	15.767	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.793	-0.876	19.299	-0.072	-0.072	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.011	0.008	21.892	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.027	-0.023	25.200	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.810	-0.902	28.283	-0.045	-0.045	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.076	-0.032	30.162	0.005	0.005	0.000	0.000	0.000	0.000
13	A	13	CYS	0	-0.066	-0.018	29.487	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.026	-0.003	26.129	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	15	SER	0	0.031	0.011	25.172	0.005	0.005	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.794	-0.913	24.588	-0.144	-0.144	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.024	-0.002	24.049	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.781	-0.884	23.176	-0.257	-0.257	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.012	0.003	19.473	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.007	-0.023	19.338	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.048	-0.016	19.585	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.054	-0.022	16.544	-0.048	-0.048	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.016	0.021	15.009	-0.086	-0.086	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.103	-0.050	12.395	-0.063	-0.063	0.000	0.000	0.000	0.000
25	A	25	SER	0	-0.028	-0.047	14.147	0.082	0.082	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.021	0.004	16.519	-0.018	-0.018	0.000	0.000	0.000	0.000
27	A	27	ASN	0	-0.083	-0.059	18.931	0.033	0.033	0.000	0.000	0.000	0.000
28	A	28	ILE	0	-0.013	-0.004	22.310	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.026	0.005	25.878	0.015	0.015	0.000	0.000	0.000	0.000
30	A	30	CYS	0	-0.093	-0.056	28.779	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.028	0.017	31.338	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.070	-0.035	33.664	0.002	0.002	0.000	0.000	0.000	0.000
33	A	33	HIS	1	0.800	0.890	28.916	0.033	0.033	0.000	0.000	0.000	0.000
34	A	34	ALA	0	0.023	0.015	31.750	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	35	GLY	0	0.057	0.045	32.695	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.826	-0.923	33.617	-0.035	-0.035	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.053	0.006	34.323	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.066	-0.029	34.917	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	ILE	0	0.012	0.013	31.249	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	MET	0	0.002	0.016	30.283	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	41	GLN	0	-0.016	-0.002	30.087	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.016	0.005	31.109	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	CYS	0	-0.004	0.006	26.733	-0.010	-0.010	0.000	0.000	0.000	0.000
44	A	44	VAL	0	-0.008	0.003	26.094	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.845	0.919	26.436	0.070	0.070	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.815	-0.919	26.253	-0.106	-0.106	0.000	0.000	0.000	0.000
47	A	47	ALA	0	0.024	0.030	22.362	-0.021	-0.021	0.000	0.000	0.000	0.000
48	A	48	ILE	0	-0.004	-0.010	22.297	-0.016	-0.016	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.873	0.951	23.805	0.128	0.128	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.072	-0.044	20.649	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	51	GLY	0	-0.022	0.000	19.459	-0.034	-0.034	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.036	-0.004	17.665	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.002	-0.004	16.606	0.039	0.039	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.030	0.011	18.623	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.060	0.029	21.457	0.024	0.024	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.010	-0.009	22.355	-0.014	-0.014	0.000	0.000	0.000	0.000
57	A	57	HIS	0	0.003	0.003	23.838	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	PRO	0	0.030	0.014	25.633	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.021	-0.039	28.149	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	60	PHE	0	0.034	0.022	30.855	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	PRO	0	-0.003	0.021	34.094	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	69	SER	0	0.013	-0.010	40.112	0.001	0.001	0.000	0.000	0.000	0.000
63	A	70	ALA	0	0.009	0.014	36.989	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	71	MET	0	-0.021	-0.017	38.538	0.003	0.003	0.000	0.000	0.000	0.000
65	A	72	GLN	0	-0.025	-0.013	36.368	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	73	LEU	0	-0.004	0.010	36.643	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	74	PRO	0	0.013	-0.002	37.310	0.004	0.004	0.000	0.000	0.000	0.000
68	A	75	PRO	0	0.057	0.025	35.009	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	76	GLU	-1	-0.874	-0.943	35.508	0.056	0.056	0.000	0.000	0.000	0.000
70	A	77	THR	0	-0.028	-0.016	37.599	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	78	VAL	0	0.038	0.016	32.033	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	79	TYR	0	-0.028	0.013	32.419	0.000	0.000	0.000	0.000	0.000	0.000
73	A	80	ALA	0	0.033	0.014	33.652	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	81	GLN	0	0.004	-0.014	35.269	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	82	THR	0	-0.006	-0.003	28.797	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	83	LEU	0	0.018	0.007	31.258	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	84	TYR	0	-0.049	-0.013	32.725	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	85	GLN	0	0.007	-0.007	30.949	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	86	ILE	0	0.012	-0.001	27.145	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	87	GLY	0	0.055	0.034	29.422	0.000	0.000	0.000	0.000	0.000	0.000
81	A	88	ALA	0	-0.026	-0.002	31.921	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	89	LEU	0	0.020	0.015	26.187	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	90	ALA	0	0.042	0.008	28.106	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	91	THR	0	-0.071	-0.047	29.053	0.003	0.003	0.000	0.000	0.000	0.000
85	A	92	ILE	0	-0.011	-0.003	31.369	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	93	ALA	0	0.005	0.009	27.062	-0.007	-0.007	0.000	0.000	0.000	0.000
87	A	94	ARG	1	0.942	0.968	29.132	-0.034	-0.034	0.000	0.000	0.000	0.000
88	A	95	ALA	0	-0.069	-0.026	30.658	0.000	0.000	0.000	0.000	0.000	0.000
89	A	96	GLN	0	-0.087	-0.048	30.424	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	97	GLY	0	-0.018	0.000	29.907	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	98	GLY	0	0.004	0.014	26.106	0.001	0.001	0.000	0.000	0.000	0.000
92	A	99	VAL	0	-0.037	-0.038	22.953	0.010	0.010	0.000	0.000	0.000	0.000
93	A	100	MET	0	-0.033	0.000	22.714	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	101	ARG	1	0.850	0.907	16.994	-0.087	-0.087	0.000	0.000	0.000	0.000
95	A	102	HIS	0	-0.007	-0.003	18.062	0.048	0.048	0.000	0.000	0.000	0.000
96	A	103	VAL	0	-0.006	-0.001	20.195	-0.019	-0.019	0.000	0.000	0.000	0.000
97	A	104	LYS	1	0.797	0.906	18.659	0.097	0.097	0.000	0.000	0.000	0.000
98	A	105	PRO	0	-0.012	-0.001	21.757	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	106	HIS	0	0.015	0.006	24.036	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	107	GLY	0	0.033	0.012	26.579	0.007	0.007	0.000	0.000	0.000	0.000
101	A	108	MET	0	0.012	-0.003	27.740	0.005	0.005	0.000	0.000	0.000	0.000
102	A	109	LEU	0	-0.009	0.022	28.519	0.006	0.006	0.000	0.000	0.000	0.000
103	A	110	TYR	0	-0.042	-0.056	19.049	0.019	0.019	0.000	0.000	0.000	0.000
104	A	111	ASN	0	-0.051	-0.048	25.558	0.009	0.009	0.000	0.000	0.000	0.000
105	A	112	GLN	0	-0.038	-0.021	27.106	0.001	0.001	0.000	0.000	0.000	0.000
106	A	113	ALA	0	0.043	0.030	26.146	0.008	0.008	0.000	0.000	0.000	0.000
107	A	114	ALA	0	-0.005	-0.002	23.814	0.013	0.013	0.000	0.000	0.000	0.000
108	A	115	LYS	1	0.938	0.944	24.943	-0.060	-0.060	0.000	0.000	0.000	0.000
109	A	116	GLU	-1	-0.842	-0.910	28.013	0.047	0.047	0.000	0.000	0.000	0.000
110	A	117	ALA	0	0.067	0.035	28.930	0.000	0.000	0.000	0.000	0.000	0.000
111	A	118	GLN	0	0.027	-0.006	30.011	0.005	0.005	0.000	0.000	0.000	0.000
112	A	119	LEU	0	-0.026	0.000	30.335	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	120	ALA	0	0.021	0.015	26.150	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	121	ASP	-1	-0.782	-0.838	27.510	0.102	0.102	0.000	0.000	0.000	0.000
115	A	122	ALA	0	-0.023	-0.001	29.591	0.002	0.002	0.000	0.000	0.000	0.000
116	A	123	ILE	0	0.024	0.005	25.874	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	124	ALA	0	0.012	0.009	25.585	0.000	0.000	0.000	0.000	0.000	0.000
118	A	125	ARG	1	0.845	0.882	26.638	-0.082	-0.082	0.000	0.000	0.000	0.000
119	A	126	ALA	0	-0.003	-0.004	29.625	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	127	VAL	0	0.005	-0.005	23.271	-0.005	-0.005	0.000	0.000	0.000	0.000
121	A	128	TYR	0	-0.005	-0.005	25.883	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	129	ALA	0	-0.024	-0.016	27.498	0.000	0.000	0.000	0.000	0.000	0.000
123	A	130	CYS	0	-0.097	-0.033	28.186	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	131	ASP	-1	-0.852	-0.940	25.154	0.110	0.110	0.000	0.000	0.000	0.000
125	A	132	PRO	0	-0.040	-0.014	25.085	0.005	0.005	0.000	0.000	0.000	0.000
126	A	133	ALA	0	-0.052	-0.019	21.584	0.023	0.023	0.000	0.000	0.000	0.000
127	A	134	LEU	0	-0.061	-0.017	20.282	0.007	0.007	0.000	0.000	0.000	0.000
128	A	135	ILE	0	-0.034	-0.026	14.785	0.015	0.015	0.000	0.000	0.000	0.000
129	A	136	LEU	0	-0.008	0.006	18.732	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	137	VAL	0	0.003	-0.014	16.010	0.027	0.027	0.000	0.000	0.000	0.000
131	A	138	GLY	0	0.035	-0.008	17.546	-0.017	-0.017	0.000	0.000	0.000	0.000
132	A	139	LEU	0	-0.019	0.020	17.207	0.011	0.011	0.000	0.000	0.000	0.000
133	A	140	ALA	0	0.008	0.009	14.460	0.021	0.021	0.000	0.000	0.000	0.000
134	A	141	GLY	0	-0.012	0.005	16.417	-0.015	-0.015	0.000	0.000	0.000	0.000
135	A	142	SER	0	-0.056	-0.035	18.833	-0.021	-0.021	0.000	0.000	0.000	0.000
136	A	143	GLU	-1	-0.881	-0.959	21.850	0.142	0.142	0.000	0.000	0.000	0.000
137	A	144	LEU	0	-0.013	-0.002	21.847	0.007	0.007	0.000	0.000	0.000	0.000
138	A	145	ILE	0	-0.030	-0.001	17.326	0.013	0.013	0.000	0.000	0.000	0.000
139	A	146	ARG	1	0.892	0.940	20.313	-0.159	-0.159	0.000	0.000	0.000	0.000
140	A	147	ALA	0	0.021	-0.006	22.821	0.010	0.010	0.000	0.000	0.000	0.000
141	A	148	GLY	0	0.035	0.016	21.390	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	149	LYS	1	0.833	0.918	16.543	-0.313	-0.313	0.000	0.000	0.000	0.000
143	A	150	GLN	0	-0.056	-0.003	21.071	0.014	0.014	0.000	0.000	0.000	0.000
144	A	151	TYR	0	-0.057	-0.062	24.400	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	152	GLY	0	-0.021	-0.004	22.009	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	153	LEU	0	0.011	0.030	21.295	0.014	0.014	0.000	0.000	0.000	0.000
147	A	154	THR	0	0.004	0.013	15.105	0.044	0.044	0.000	0.000	0.000	0.000
148	A	155	THR	0	-0.042	-0.029	16.218	-0.048	-0.048	0.000	0.000	0.000	0.000
149	A	156	ARG	1	0.823	0.892	9.424	-0.424	-0.424	0.000	0.000	0.000	0.000
150	A	157	GLU	-1	-0.797	-0.907	12.763	0.275	0.275	0.000	0.000	0.000	0.000
151	A	158	GLU	-1	-0.741	-0.837	12.461	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	159	VAL	0	-0.011	-0.010	11.486	0.042	0.042	0.000	0.000	0.000	0.000
153	A	160	PHE	0	-0.007	-0.009	14.505	-0.052	-0.052	0.000	0.000	0.000	0.000
154	A	161	ALA	0	0.059	0.026	14.844	0.017	0.017	0.000	0.000	0.000	0.000
155	A	162	ASP	-1	-0.870	-0.941	16.117	-0.105	-0.105	0.000	0.000	0.000	0.000
156	A	163	ARG	1	0.841	0.916	19.257	0.044	0.044	0.000	0.000	0.000	0.000
157	A	164	GLY	0	0.127	0.085	19.424	0.006	0.006	0.000	0.000	0.000	0.000
158	A	165	TYR	0	0.010	-0.009	16.634	0.001	0.001	0.000	0.000	0.000	0.000
159	A	166	GLN	0	-0.019	-0.029	20.329	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	167	ALA	0	0.043	0.017	20.862	0.016	0.016	0.000	0.000	0.000	0.000
161	A	168	ASP	-1	-0.849	-0.897	21.241	0.118	0.118	0.000	0.000	0.000	0.000
162	A	169	GLY	0	0.031	0.018	18.496	0.020	0.020	0.000	0.000	0.000	0.000
163	A	170	SER	0	-0.098	-0.059	18.361	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	171	LEU	0	-0.024	-0.022	19.228	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	172	VAL	0	0.048	0.045	22.139	0.005	0.005	0.000	0.000	0.000	0.000
166	A	173	PRO	0	-0.015	-0.010	25.410	-0.012	-0.012	0.000	0.000	0.000	0.000
167	A	174	ARG	1	1.006	0.988	25.434	0.046	0.046	0.000	0.000	0.000	0.000
168	A	175	SER	0	-0.046	-0.011	28.812	0.005	0.005	0.000	0.000	0.000	0.000
169	A	176	GLN	0	0.026	0.008	29.820	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	177	SER	0	0.004	-0.004	29.646	0.006	0.006	0.000	0.000	0.000	0.000
171	A	178	GLY	0	-0.047	0.005	31.531	0.004	0.004	0.000	0.000	0.000	0.000
172	A	179	ALA	0	-0.028	-0.027	34.254	0.003	0.003	0.000	0.000	0.000	0.000
173	A	180	LEU	0	0.056	0.024	30.893	0.003	0.003	0.000	0.000	0.000	0.000
174	A	181	ILE	0	-0.083	-0.048	25.533	0.004	0.004	0.000	0.000	0.000	0.000
175	A	182	GLU	-1	-0.859	-0.921	23.736	-0.049	-0.049	0.000	0.000	0.000	0.000
176	A	183	ASN	0	-0.040	-0.032	24.923	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	184	GLU	-1	-0.843	-0.904	21.701	-0.146	-0.146	0.000	0.000	0.000	0.000
178	A	185	GLU	-1	-0.830	-0.928	18.843	-0.291	-0.291	0.000	0.000	0.000	0.000
179	A	186	GLN	0	-0.036	-0.022	17.469	-0.026	-0.026	0.000	0.000	0.000	0.000
180	A	187	ALA	0	0.048	0.028	16.131	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	188	LEU	0	-0.048	-0.016	13.318	-0.019	-0.019	0.000	0.000	0.000	0.000
182	A	189	ALA	0	0.007	0.004	11.717	-0.054	-0.054	0.000	0.000	0.000	0.000
183	A	190	GLN	0	-0.012	-0.008	11.498	0.040	0.040	0.000	0.000	0.000	0.000
184	A	191	THR	0	0.001	-0.021	9.767	0.084	0.084	0.000	0.000	0.000	0.000
185	A	192	LEU	0	-0.035	-0.019	5.791	0.047	0.047	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.873	-0.918	6.932	0.406	0.406	0.000	0.000	0.000	0.000
187	A	194	MET	0	-0.057	-0.023	8.537	0.247	0.247	0.000	0.000	0.000	0.000
188	A	195	VAL	0	-0.034	-0.021	4.206	-0.224	0.072	0.019	-0.060	-0.255	0.000
189	A	196	GLN	0	-0.029	-0.011	2.703	-0.705	0.893	1.540	-1.095	-2.043	-0.004
190	A	197	HIS	0	-0.074	-0.058	4.167	0.313	0.300	-0.006	0.480	-0.462	-0.001
191	A	198	GLY	0	0.023	0.039	7.261	-0.207	-0.207	0.000	0.000	0.000	0.000
192	A	199	ARG	1	0.891	0.943	9.292	-0.591	-0.591	0.000	0.000	0.000	0.000
193	A	200	VAL	0	0.043	0.016	11.848	-0.028	-0.028	0.000	0.000	0.000	0.000
194	A	201	LYN	0	0.017	0.043	14.632	0.018	0.018	0.000	0.000	0.000	0.000
195	A	202	SER	0	-0.030	-0.028	17.717	-0.024	-0.024	0.000	0.000	0.000	0.000
196	A	203	ILE	0	0.012	-0.017	20.348	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	204	THR	0	-0.072	-0.063	23.637	-0.009	-0.009	0.000	0.000	0.000	0.000
198	A	205	GLY	0	-0.024	-0.004	22.559	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	206	GLU	-1	-0.902	-0.913	21.705	0.092	0.092	0.000	0.000	0.000	0.000
200	A	207	TRP	0	-0.056	-0.037	12.633	0.017	0.017	0.000	0.000	0.000	0.000
201	A	208	ALA	0	0.028	0.041	17.683	0.023	0.023	0.000	0.000	0.000	0.000
202	A	209	THR	0	-0.103	-0.072	13.030	0.041	0.041	0.000	0.000	0.000	0.000
203	A	210	VAL	0	0.007	-0.012	11.589	-0.048	-0.048	0.000	0.000	0.000	0.000
204	A	211	ALA	0	-0.002	-0.005	10.697	0.088	0.088	0.000	0.000	0.000	0.000
205	A	212	ALA	0	-0.019	-0.014	8.548	0.049	0.049	0.000	0.000	0.000	0.000
206	A	213	GLN	0	0.027	0.020	7.986	-0.129	-0.129	0.000	0.000	0.000	0.000
207	A	214	THR	0	-0.040	-0.038	9.186	-0.100	-0.100	0.000	0.000	0.000	0.000
208	A	215	VAL	0	-0.002	0.001	10.093	0.075	0.075	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.034	0.007	12.889	-0.041	-0.041	0.000	0.000	0.000	0.000
210	A	217	LEU	0	-0.048	-0.026	14.063	-0.028	-0.028	0.000	0.000	0.000	0.000
211	A	218	HIS	0	-0.023	-0.025	17.549	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	219	GLY	0	0.034	0.013	21.306	-0.022	-0.022	0.000	0.000	0.000	0.000
213	A	220	ASP	-1	-0.893	-0.943	23.460	-0.115	-0.115	0.000	0.000	0.000	0.000
214	A	221	GLY	0	-0.026	-0.036	26.595	0.009	0.009	0.000	0.000	0.000	0.000
215	A	222	GLU	-1	-0.920	-0.930	26.658	-0.158	-0.158	0.000	0.000	0.000	0.000
216	A	223	HIS	0	-0.006	-0.026	24.506	0.009	0.009	0.000	0.000	0.000	0.000
217	A	224	ALA	0	-0.001	0.004	23.248	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	225	LEU	0	0.055	0.031	21.062	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	226	ALA	0	-0.036	-0.022	20.412	-0.038	-0.038	0.000	0.000	0.000	0.000
220	A	227	PHE	0	0.033	0.013	15.891	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	228	ALA	0	0.045	0.032	16.379	-0.051	-0.051	0.000	0.000	0.000	0.000
222	A	229	ARG	1	0.831	0.904	15.251	0.241	0.241	0.000	0.000	0.000	0.000
223	A	230	ARG	1	0.851	0.932	15.353	0.285	0.285	0.000	0.000	0.000	0.000
224	A	231	LEU	0	0.031	0.012	10.778	-0.073	-0.073	0.000	0.000	0.000	0.000
225	A	232	ARG	1	0.881	0.916	10.877	0.612	0.612	0.000	0.000	0.000	0.000
226	A	233	SER	0	-0.079	-0.039	10.887	-0.120	-0.120	0.000	0.000	0.000	0.000
227	A	234	ALA	0	-0.046	-0.011	10.551	-0.036	-0.036	0.000	0.000	0.000	0.000
228	A	235	PHE	0	0.006	-0.012	6.688	-0.243	-0.243	0.000	0.000	0.000	0.000
229	A	236	ALA	0	-0.008	0.002	6.715	0.112	0.112	0.000	0.000	0.000	0.000
230	A	237	GLU	-1	-0.820	-0.892	5.899	-1.739	-1.739	0.000	0.000	0.000	0.000
231	A	238	LYS	1	0.786	0.884	4.034	0.320	0.604	0.003	-0.071	-0.216	0.000
232	A	239	GLY	0	0.067	0.024	2.544	-2.895	-1.940	1.411	-0.938	-1.428	-0.013
233	A	240	ILE	0	-0.086	-0.034	2.204	0.182	0.261	3.852	-0.899	-3.032	-0.001
234	A	241	VAL	0	-0.018	-0.022	4.058	-0.637	-0.381	0.001	-0.100	-0.157	0.000
235	A	242	VAL	0	0.026	0.018	6.202	-0.110	-0.110	0.000	0.000	0.000	0.000
236	A	243	ALA	0	-0.064	-0.037	8.269	0.207	0.207	0.000	0.000	0.000	0.000
237	A	244	ALA	0	0.090	0.050	9.946	0.035	0.035	0.000	0.000	0.000	0.000
238	A	245	LEU	0	-0.005	0.000	10.612	0.094	0.094	0.000	0.000	0.000	0.000
239	A	246	GLU	-1	-0.884	-0.914	11.504	0.215	0.215	0.000	0.000	0.000	0.000
240	A	247	HIS	0	0.001	0.005	11.579	0.210	0.210	0.000	0.000	0.000	0.000

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