FMO DATABASE

FMODB ID: MN4NZ

Calculation Name: 4XVW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4XVW

Chain ID: A

ChEMBL ID:

UniProt ID:

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	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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2502175.634135
FMO2-HF: Nuclear repulsion	2416326.983722
FMO2-HF: Total energy	-85848.650413
FMO2-MP2: Total energy	-86100.058685

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:3:ALA)

Summations of interaction energy for fragment #1(A:3: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.
1.773	-1.359	6.817	0.088	-3.772	-0.018

Interaction energy analysis for fragmet #1(A:3:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.022

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	5	LEU	0	0.025	0.013	1.909	3.972	-0.401	5.952	0.857	-2.435	-0.007
4	A	6	ASN	0	0.033	0.019	2.597	-2.714	-1.630	0.867	-0.763	-1.187	-0.011
5	A	7	ALA	0	0.091	0.025	5.199	0.246	0.289	-0.001	-0.001	-0.041	0.000
6	A	8	ALA	0	-0.042	-0.016	7.058	0.116	0.116	0.000	0.000	0.000	0.000
7	A	9	GLN	0	0.091	0.038	7.178	-0.055	-0.055	0.000	0.000	0.000	0.000
8	A	10	GLU	-1	-0.822	-0.889	4.935	-0.460	-0.346	-0.001	-0.005	-0.109	0.000
9	A	11	LYS	1	0.907	0.953	7.698	0.145	0.145	0.000	0.000	0.000	0.000
10	A	12	GLU	-1	-0.932	-0.959	11.139	0.095	0.095	0.000	0.000	0.000	0.000
11	A	13	VAL	0	0.021	0.008	8.798	0.013	0.013	0.000	0.000	0.000	0.000
12	A	14	ARG	1	0.799	0.871	7.956	0.144	0.144	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.011	0.010	12.766	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.036	0.009	13.529	0.004	0.004	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.007	0.015	14.604	0.003	0.003	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.842	0.904	16.747	-0.054	-0.054	0.000	0.000	0.000	0.000
17	A	19	ASP	-1	-0.802	-0.898	19.464	0.055	0.055	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.017	0.007	18.521	0.002	0.002	0.000	0.000	0.000	0.000
19	A	21	LEU	0	0.000	-0.001	20.199	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.067	-0.030	23.044	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.082	-0.058	23.656	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	24	ASN	0	-0.038	-0.046	25.112	0.001	0.001	0.000	0.000	0.000	0.000
23	A	25	PRO	0	0.030	0.012	25.713	0.008	0.008	0.000	0.000	0.000	0.000
24	A	26	GLU	-1	-0.852	-0.903	27.831	0.090	0.090	0.000	0.000	0.000	0.000
25	A	27	ILE	0	0.039	0.022	22.114	0.004	0.004	0.000	0.000	0.000	0.000
26	A	28	LEU	0	-0.054	-0.021	24.114	0.007	0.007	0.000	0.000	0.000	0.000
27	A	29	GLU	-1	-0.938	-0.976	25.903	0.077	0.077	0.000	0.000	0.000	0.000
28	A	30	GLU	-1	-0.914	-0.949	25.928	0.148	0.148	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.006	-0.009	23.525	0.003	0.003	0.000	0.000	0.000	0.000
30	A	32	ILE	0	-0.040	-0.018	25.305	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	33	MET	0	-0.004	-0.004	28.141	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	34	ALA	0	0.044	0.040	26.033	-0.002	-0.002	0.000	0.000	0.000	0.000
33	A	35	LEU	0	-0.032	-0.015	24.130	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	36	GLN	0	-0.014	-0.023	27.233	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	37	THR	0	-0.012	0.001	29.921	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.885	0.936	23.344	-0.144	-0.144	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.813	0.900	28.764	-0.079	-0.079	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.040	0.023	30.916	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.858	-0.935	30.328	0.105	0.105	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.796	-0.885	27.092	0.107	0.107	0.000	0.000	0.000	0.000
41	A	43	GLN	0	-0.065	-0.030	31.866	-0.002	-0.002	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.075	-0.039	35.104	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	45	ALA	0	0.005	0.020	32.985	0.001	0.001	0.000	0.000	0.000	0.000
44	A	46	GLN	0	-0.016	-0.014	35.083	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	47	PHE	0	0.069	0.034	36.423	0.002	0.002	0.000	0.000	0.000	0.000
46	A	48	ARG	1	0.877	0.906	36.387	-0.047	-0.047	0.000	0.000	0.000	0.000
47	A	49	GLN	0	0.009	0.009	33.302	0.001	0.001	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.027	0.042	32.072	0.005	0.005	0.000	0.000	0.000	0.000
49	A	51	LEU	0	-0.043	-0.018	31.926	0.002	0.002	0.000	0.000	0.000	0.000
50	A	52	ALA	0	-0.023	-0.014	33.249	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.061	-0.046	28.990	0.003	0.003	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.838	-0.928	26.458	0.118	0.118	0.000	0.000	0.000	0.000
53	A	55	HIS	0	-0.026	-0.020	28.834	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.843	-0.916	25.418	0.079	0.079	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.002	-0.001	24.931	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.060	-0.031	26.048	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	59	TYR	0	-0.047	-0.045	29.409	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	60	ASN	0	-0.051	-0.030	26.107	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.752	-0.856	23.143	0.049	0.049	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.005	0.002	22.391	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	63	ALA	0	-0.077	-0.032	21.315	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	64	SER	0	-0.015	-0.031	23.408	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	65	PRO	0	-0.015	-0.010	27.045	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	66	ARG	1	0.872	0.941	29.870	-0.012	-0.012	0.000	0.000	0.000	0.000
65	A	67	ILE	0	0.017	0.027	32.888	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	68	GLY	0	0.101	0.043	36.556	0.003	0.003	0.000	0.000	0.000	0.000
67	A	69	ALA	0	-0.008	0.006	36.687	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	70	LYS	1	0.956	0.961	31.827	0.014	0.014	0.000	0.000	0.000	0.000
69	A	71	ASP	-1	-0.854	-0.923	33.894	0.016	0.016	0.000	0.000	0.000	0.000
70	A	72	ALA	0	0.014	0.028	36.311	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	73	LYS	1	0.801	0.893	37.446	-0.010	-0.010	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.004	0.014	39.639	0.003	0.003	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.014	0.004	34.019	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	76	LEU	0	0.002	0.011	37.360	0.003	0.003	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.019	0.010	32.001	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	SER	0	-0.005	-0.004	35.047	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	PHE	0	0.021	0.017	30.610	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.011	-0.027	34.155	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	81	ASP	-1	-0.727	-0.865	34.218	0.022	0.022	0.000	0.000	0.000	0.000
80	A	82	TYR	0	0.025	-0.021	32.176	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	83	ASN	0	0.008	-0.009	36.560	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	84	CYS	0	-0.089	-0.020	39.222	0.000	0.000	0.000	0.000	0.000	0.000
83	A	85	PRO	0	0.038	0.000	41.098	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	86	TYR	0	0.007	0.004	43.962	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	87	CYS	0	0.011	0.037	39.606	0.001	0.001	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.843	0.904	40.267	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	89	ARG	1	0.815	0.905	43.518	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	90	PHE	0	0.030	0.020	41.983	0.000	0.000	0.000	0.000	0.000	0.000
89	A	91	ASP	-1	-0.789	-0.889	38.717	0.007	0.007	0.000	0.000	0.000	0.000
90	A	92	PRO	0	0.057	0.017	41.770	0.000	0.000	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.057	-0.018	44.422	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	94	LEU	0	0.022	0.007	39.675	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	GLU	-1	-0.863	-0.920	40.378	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.837	0.938	42.725	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	97	ILE	0	0.007	0.011	43.777	0.000	0.000	0.000	0.000	0.000	0.000
96	A	98	THR	0	-0.083	-0.054	39.820	0.000	0.000	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.929	-0.956	43.004	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.050	-0.037	45.819	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.075	-0.061	46.091	0.001	0.001	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.066	0.037	43.610	0.001	0.001	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.960	-0.977	42.029	0.010	0.010	0.000	0.000	0.000	0.000
102	A	104	VAL	0	-0.042	-0.026	41.104	0.003	0.003	0.000	0.000	0.000	0.000
103	A	105	ALA	0	-0.026	-0.010	36.387	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.002	-0.008	36.704	0.003	0.003	0.000	0.000	0.000	0.000
105	A	107	ILE	0	-0.009	0.011	30.286	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	108	ILE	0	-0.024	-0.011	32.238	0.003	0.003	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.827	0.918	26.612	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	110	PRO	0	-0.008	0.000	29.174	0.002	0.002	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.020	0.011	29.721	0.006	0.006	0.000	0.000	0.000	0.000
110	A	112	PRO	0	0.000	-0.014	28.963	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	113	PHE	0	-0.014	-0.005	31.626	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.877	0.934	34.861	-0.023	-0.023	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.044	0.028	34.968	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.849	-0.931	30.755	0.003	0.003	0.000	0.000	0.000	0.000
115	A	117	SER	0	0.068	0.022	31.601	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	SER	0	-0.040	-0.019	33.495	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.028	0.018	28.255	0.000	0.000	0.000	0.000	0.000	0.000
118	A	120	LYS	1	0.865	0.953	26.376	0.013	0.013	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.024	0.005	29.578	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	122	SER	0	-0.010	-0.026	28.399	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	123	GLN	0	0.024	0.009	22.463	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.016	0.020	25.781	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	125	VAL	0	0.006	0.005	27.718	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	126	LEU	0	0.004	-0.003	24.571	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.043	-0.028	23.379	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.009	-0.005	24.375	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	129	TRP	0	0.014	0.013	25.291	-0.007	-0.007	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.845	0.932	19.300	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	131	GLU	-1	-0.878	-0.918	22.534	-0.099	-0.099	0.000	0.000	0.000	0.000
130	A	132	ASP	-1	-0.804	-0.918	24.577	-0.042	-0.042	0.000	0.000	0.000	0.000
131	A	133	PRO	0	-0.020	-0.011	27.034	0.005	0.005	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.868	0.940	29.784	0.035	0.035	0.000	0.000	0.000	0.000
133	A	135	ALA	0	0.028	0.007	31.826	0.004	0.004	0.000	0.000	0.000	0.000
134	A	136	PHE	0	0.000	0.001	30.408	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	LEU	0	0.025	0.029	32.317	0.002	0.002	0.000	0.000	0.000	0.000
136	A	138	ALA	0	0.050	0.022	35.832	0.002	0.002	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.025	-0.005	31.549	0.001	0.001	0.000	0.000	0.000	0.000
138	A	140	HIS	0	0.025	0.017	34.164	0.002	0.002	0.000	0.000	0.000	0.000
139	A	141	GLN	0	0.010	-0.022	35.687	0.000	0.000	0.000	0.000	0.000	0.000
140	A	142	ARG	1	0.859	0.947	38.436	0.018	0.018	0.000	0.000	0.000	0.000
141	A	143	LEU	0	-0.015	-0.009	33.589	0.001	0.001	0.000	0.000	0.000	0.000
142	A	144	MET	0	-0.029	0.006	37.651	0.003	0.003	0.000	0.000	0.000	0.000
143	A	145	GLN	0	-0.008	-0.021	39.828	0.001	0.001	0.000	0.000	0.000	0.000
144	A	146	LYS	1	0.854	0.951	40.171	0.003	0.003	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.986	1.004	42.898	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	148	THR	0	-0.033	-0.034	44.649	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	149	MET	0	0.006	0.018	38.065	0.000	0.000	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.000	-0.004	35.967	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	151	ASP	-1	-0.797	-0.872	36.299	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	152	ASN	0	0.005	-0.013	31.021	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	153	ALA	0	0.087	0.054	34.108	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	154	SER	0	-0.037	-0.051	36.878	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	155	ILE	0	-0.061	-0.024	31.779	0.000	0.000	0.000	0.000	0.000	0.000
154	A	156	GLU	-1	-0.919	-0.973	32.114	-0.032	-0.032	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.906	-0.947	34.460	-0.022	-0.022	0.000	0.000	0.000	0.000
156	A	158	ALA	0	-0.058	-0.037	36.634	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	159	MET	0	0.022	0.013	28.810	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.993	1.003	33.541	0.044	0.044	0.000	0.000	0.000	0.000
159	A	161	SER	0	-0.043	0.002	36.124	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	THR	0	-0.049	-0.050	35.478	0.002	0.002	0.000	0.000	0.000	0.000
161	A	163	ASN	0	-0.042	-0.024	34.887	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	164	THR	0	0.062	0.030	30.734	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	165	SER	0	-0.023	-0.017	29.790	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.807	0.904	24.085	0.090	0.090	0.000	0.000	0.000	0.000
165	A	167	ILE	0	-0.029	-0.011	24.786	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.829	0.914	18.921	0.075	0.075	0.000	0.000	0.000	0.000
167	A	169	LEU	0	0.040	0.007	22.785	0.001	0.001	0.000	0.000	0.000	0.000
168	A	170	THR	0	0.003	0.005	19.007	0.000	0.000	0.000	0.000	0.000	0.000
169	A	171	ASP	-1	-0.797	-0.893	17.001	-0.045	-0.045	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.800	-0.899	14.591	0.030	0.030	0.000	0.000	0.000	0.000
171	A	173	SER	0	-0.079	-0.039	17.687	0.015	0.015	0.000	0.000	0.000	0.000
172	A	174	LEU	0	0.025	0.004	20.693	0.008	0.008	0.000	0.000	0.000	0.000
173	A	175	LYS	1	0.837	0.915	13.714	-0.063	-0.063	0.000	0.000	0.000	0.000
174	A	176	THR	0	0.075	0.037	19.671	0.005	0.005	0.000	0.000	0.000	0.000
175	A	177	LEU	0	-0.005	0.011	22.194	0.004	0.004	0.000	0.000	0.000	0.000
176	A	178	GLN	0	0.025	0.007	22.001	0.003	0.003	0.000	0.000	0.000	0.000
177	A	179	ASN	0	-0.009	-0.008	20.386	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	180	ASN	0	0.022	0.000	23.959	0.004	0.004	0.000	0.000	0.000	0.000
179	A	181	LEU	0	-0.025	-0.009	26.992	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.848	-0.914	23.107	0.133	0.133	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.008	0.006	26.327	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	184	SER	0	-0.083	-0.056	29.384	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	185	ARG	1	0.795	0.884	26.359	-0.092	-0.092	0.000	0.000	0.000	0.000
184	A	186	LYS	1	0.864	0.936	25.372	-0.119	-0.119	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.038	-0.015	32.366	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	188	GLY	0	0.023	0.019	35.049	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	189	ILE	0	-0.062	-0.027	34.696	-0.005	-0.005	0.000	0.000	0.000	0.000
188	A	190	GLN	0	-0.007	0.000	36.659	0.003	0.003	0.000	0.000	0.000	0.000
189	A	191	GLY	0	-0.016	-0.013	39.027	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	192	THR	0	-0.033	-0.001	37.104	0.001	0.001	0.000	0.000	0.000	0.000
191	A	193	PRO	0	0.035	-0.014	39.178	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	194	ALA	0	0.011	0.008	37.958	0.001	0.001	0.000	0.000	0.000	0.000
193	A	195	THR	0	-0.002	0.006	37.695	0.000	0.000	0.000	0.000	0.000	0.000
194	A	196	VAL	0	0.028	0.022	34.944	0.000	0.000	0.000	0.000	0.000	0.000
195	A	197	ILE	0	-0.011	-0.022	38.305	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	198	GLY	0	0.031	0.022	39.605	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	199	ASP	-1	-0.820	-0.890	39.041	0.048	0.048	0.000	0.000	0.000	0.000
198	A	200	THR	0	-0.029	-0.025	40.802	0.001	0.001	0.000	0.000	0.000	0.000
199	A	201	ILE	0	-0.004	0.009	37.105	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.024	0.015	41.032	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	PRO	0	-0.014	-0.009	42.107	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	204	GLY	0	0.024	0.007	42.847	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	205	ALA	0	-0.058	-0.034	44.560	0.000	0.000	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.033	-0.015	46.287	0.000	0.000	0.000	0.000	0.000	0.000
205	A	207	ASP	-1	-0.845	-0.927	48.813	0.010	0.010	0.000	0.000	0.000	0.000
206	A	208	TYR	0	-0.021	-0.031	48.130	0.001	0.001	0.000	0.000	0.000	0.000
207	A	209	ASP	-1	-0.835	-0.927	50.951	0.009	0.009	0.000	0.000	0.000	0.000
208	A	210	GLN	0	-0.044	-0.027	51.800	0.001	0.001	0.000	0.000	0.000	0.000
209	A	211	LEU	0	-0.003	-0.001	44.728	0.001	0.001	0.000	0.000	0.000	0.000
210	A	212	GLU	-1	-0.748	-0.832	48.111	0.009	0.009	0.000	0.000	0.000	0.000
211	A	213	ILE	0	-0.012	-0.010	49.992	0.001	0.001	0.000	0.000	0.000	0.000
212	A	214	ILE	0	0.008	0.011	46.092	0.001	0.001	0.000	0.000	0.000	0.000
213	A	215	VAL	0	0.017	-0.001	44.254	0.001	0.001	0.000	0.000	0.000	0.000
214	A	216	LYS	1	0.918	0.954	46.454	-0.010	-0.010	0.000	0.000	0.000	0.000
215	A	217	GLU	-1	-0.873	-0.915	49.317	0.023	0.023	0.000	0.000	0.000	0.000
216	A	218	GLN	0	0.023	0.012	43.864	0.002	0.002	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.037	0.020	44.540	0.001	0.001	0.000	0.000	0.000	0.000
218	A	220	ALA	0	-0.049	-0.016	46.614	0.000	0.000	0.000	0.000	0.000	0.000
219	A	221	LYS	1	0.770	0.862	45.380	-0.025	-0.025	0.000	0.000	0.000	0.000
220	A	222	VAL	0	0.012	0.018	41.967	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	LYS	1	0.810	0.901	45.160	-0.019	-0.019	0.000	0.000	0.000	0.000
222	A	224	LYS	1	1.007	1.016	41.621	-0.018	-0.018	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ALA)