FMO DATABASE

FMODB ID: MN51Z

Calculation Name: 3B39-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3B39

Chain ID: A

ChEMBL ID:

UniProt ID: P0ABS5

Base Structure: X-ray

Registration Date: 2023-09-24

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	319
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4643156.490138
FMO2-HF: Nuclear repulsion	4516670.052785
FMO2-HF: Total energy	-126486.437353
FMO2-MP2: Total energy	-126853.744779

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:109:ASN)

Summations of interaction energy for fragment #1(A:109:ASN)

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.
-23.801	-16.475	4.364	-4.855	-6.834	-0.04

Interaction energy analysis for fragmet #1(A:109:ASN)

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 : 0.007

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	111	HIS	0	0.064	0.031	3.827	-3.012	-1.308	-0.020	-0.745	-0.939	0.002
4	A	112	GLN	0	0.021	0.004	3.024	2.184	4.299	0.800	-0.839	-2.075	0.003
5	A	113	ARG	1	0.947	0.972	3.905	1.590	2.133	-0.001	-0.086	-0.456	0.000
6	A	114	GLN	0	-0.008	-0.004	6.995	-0.484	-0.484	0.000	0.000	0.000	0.000
7	A	115	THR	0	0.013	0.010	8.376	-0.224	-0.224	0.000	0.000	0.000	0.000
8	A	116	LEU	0	0.019	0.005	6.078	-0.258	-0.258	0.000	0.000	0.000	0.000
9	A	117	TYR	0	-0.037	-0.028	10.003	-0.157	-0.157	0.000	0.000	0.000	0.000
10	A	118	GLN	0	0.005	0.013	12.567	0.049	0.049	0.000	0.000	0.000	0.000
11	A	119	LEU	0	-0.005	0.007	12.513	-0.064	-0.064	0.000	0.000	0.000	0.000
12	A	120	MET	0	0.002	0.012	12.784	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	121	ASP	-1	-0.901	-0.942	15.532	0.041	0.041	0.000	0.000	0.000	0.000
14	A	122	GLY	0	0.033	0.021	18.035	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	123	LEU	0	-0.040	-0.040	16.199	-0.018	-0.018	0.000	0.000	0.000	0.000
16	A	124	ASN	0	0.007	0.000	19.487	-0.041	-0.041	0.000	0.000	0.000	0.000
17	A	125	THR	0	0.016	0.017	21.354	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	126	PHE	0	-0.041	-0.021	22.818	0.005	0.005	0.000	0.000	0.000	0.000
19	A	127	TYR	0	0.045	0.030	19.959	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	128	GLN	0	0.062	0.035	25.238	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	129	GLN	0	0.032	0.014	27.368	0.007	0.007	0.000	0.000	0.000	0.000
22	A	130	SER	0	-0.044	-0.036	27.333	0.004	0.004	0.000	0.000	0.000	0.000
23	A	131	LEU	0	-0.020	-0.002	29.656	0.000	0.000	0.000	0.000	0.000	0.000
24	A	132	GLN	0	-0.003	-0.002	31.391	0.006	0.006	0.000	0.000	0.000	0.000
25	A	133	GLN	0	-0.005	0.015	30.512	0.004	0.004	0.000	0.000	0.000	0.000
26	A	134	PRO	0	0.041	0.011	35.094	-0.011	-0.011	0.000	0.000	0.000	0.000
27	A	135	VAL	0	0.023	0.018	32.257	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	136	ALA	0	0.012	0.025	32.568	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	137	THR	0	-0.030	-0.028	34.437	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	138	SER	0	0.049	0.023	36.561	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	139	ALA	0	0.009	0.014	32.422	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	140	ARG	1	0.896	0.923	34.493	0.043	0.043	0.000	0.000	0.000	0.000
33	A	141	GLN	0	-0.002	-0.003	36.385	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	142	TYR	0	-0.030	-0.012	33.148	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	143	LEU	0	0.000	-0.014	31.761	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	144	GLU	-1	-0.865	-0.921	35.939	-0.088	-0.088	0.000	0.000	0.000	0.000
37	A	145	LYS	1	0.927	0.979	39.444	0.109	0.109	0.000	0.000	0.000	0.000
38	A	146	ARG	1	0.738	0.848	33.413	0.183	0.183	0.000	0.000	0.000	0.000
39	A	147	GLY	0	0.017	0.021	38.384	-0.008	-0.008	0.000	0.000	0.000	0.000
40	A	148	LEU	0	-0.082	-0.034	32.872	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	149	SER	0	0.060	0.010	36.857	0.008	0.008	0.000	0.000	0.000	0.000
42	A	150	HIS	0	0.057	-0.001	34.266	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	151	GLU	-1	-0.880	-0.945	34.612	-0.073	-0.073	0.000	0.000	0.000	0.000
44	A	152	VAL	0	-0.015	-0.003	32.305	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	153	ILE	0	-0.004	-0.006	31.143	-0.015	-0.015	0.000	0.000	0.000	0.000
46	A	154	ALA	0	-0.006	0.004	29.781	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	155	ARG	1	0.798	0.890	29.257	0.166	0.166	0.000	0.000	0.000	0.000
48	A	156	PHE	0	0.001	-0.014	26.166	-0.013	-0.013	0.000	0.000	0.000	0.000
49	A	157	ALA	0	-0.047	-0.017	24.571	-0.020	-0.020	0.000	0.000	0.000	0.000
50	A	158	ILE	0	-0.006	0.004	25.366	-0.011	-0.011	0.000	0.000	0.000	0.000
51	A	159	GLY	0	0.014	-0.006	26.174	0.027	0.027	0.000	0.000	0.000	0.000
52	A	160	PHE	0	-0.070	-0.054	27.081	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	161	ALA	0	0.010	0.006	24.220	0.018	0.018	0.000	0.000	0.000	0.000
54	A	162	PRO	0	0.012	0.012	26.144	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	163	PRO	0	0.047	0.032	28.035	-0.010	-0.010	0.000	0.000	0.000	0.000
56	A	164	GLY	0	0.012	0.015	29.369	0.017	0.017	0.000	0.000	0.000	0.000
57	A	165	TRP	0	-0.002	-0.028	25.827	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	166	ASP	-1	-0.815	-0.907	24.030	0.012	0.012	0.000	0.000	0.000	0.000
59	A	167	ASN	0	-0.016	0.006	25.012	0.043	0.043	0.000	0.000	0.000	0.000
60	A	168	VAL	0	-0.021	-0.032	19.096	0.030	0.030	0.000	0.000	0.000	0.000
61	A	169	LEU	0	-0.015	-0.006	19.493	0.042	0.042	0.000	0.000	0.000	0.000
62	A	170	LYS	1	0.836	0.913	21.140	-0.020	-0.020	0.000	0.000	0.000	0.000
63	A	171	ARG	1	0.861	0.952	23.089	-0.068	-0.068	0.000	0.000	0.000	0.000
64	A	172	PHE	0	-0.003	-0.016	18.070	0.025	0.025	0.000	0.000	0.000	0.000
65	A	173	GLY	0	0.011	0.011	17.879	0.067	0.067	0.000	0.000	0.000	0.000
66	A	174	GLY	0	0.008	0.007	18.957	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	175	ASN	0	-0.013	0.004	16.995	0.045	0.045	0.000	0.000	0.000	0.000
68	A	176	PRO	0	0.056	0.004	16.418	-0.023	-0.023	0.000	0.000	0.000	0.000
69	A	177	GLU	-1	-0.845	-0.914	12.152	1.328	1.328	0.000	0.000	0.000	0.000
70	A	178	ASN	0	-0.083	-0.045	12.704	0.120	0.120	0.000	0.000	0.000	0.000
71	A	179	ARG	1	0.941	0.956	14.615	-0.239	-0.239	0.000	0.000	0.000	0.000
72	A	180	GLN	0	-0.028	-0.021	9.420	-0.182	-0.182	0.000	0.000	0.000	0.000
73	A	181	SER	0	0.015	0.010	9.751	-0.049	-0.049	0.000	0.000	0.000	0.000
74	A	182	LEU	0	0.020	0.011	10.684	-0.289	-0.289	0.000	0.000	0.000	0.000
75	A	183	ILE	0	-0.062	-0.043	11.103	-0.167	-0.167	0.000	0.000	0.000	0.000
76	A	184	ASP	-1	-0.833	-0.895	6.801	0.478	0.478	0.000	0.000	0.000	0.000
77	A	185	ALA	0	-0.057	-0.037	8.340	-0.554	-0.554	0.000	0.000	0.000	0.000
78	A	186	GLY	0	0.026	0.021	10.609	-0.078	-0.078	0.000	0.000	0.000	0.000
79	A	187	MET	0	-0.027	-0.008	12.579	0.034	0.034	0.000	0.000	0.000	0.000
80	A	188	LEU	0	0.005	0.006	15.063	0.074	0.074	0.000	0.000	0.000	0.000
81	A	189	VAL	0	-0.037	-0.013	15.841	-0.097	-0.097	0.000	0.000	0.000	0.000
82	A	190	THR	0	0.002	-0.022	16.735	0.095	0.095	0.000	0.000	0.000	0.000
83	A	191	ASN	0	-0.058	-0.018	18.972	-0.036	-0.036	0.000	0.000	0.000	0.000
84	A	192	ASP	-1	-0.745	-0.855	22.166	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	193	GLN	0	-0.002	-0.013	24.142	0.030	0.030	0.000	0.000	0.000	0.000
86	A	194	GLY	0	-0.001	0.003	26.187	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	195	ARG	1	0.804	0.903	22.888	0.011	0.011	0.000	0.000	0.000	0.000
88	A	196	SER	0	0.018	-0.010	19.722	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	197	TYR	0	0.005	0.019	20.797	0.014	0.014	0.000	0.000	0.000	0.000
90	A	198	ASP	-1	-0.721	-0.850	20.353	-0.097	-0.097	0.000	0.000	0.000	0.000
91	A	199	ARG	1	0.832	0.915	15.415	0.549	0.549	0.000	0.000	0.000	0.000
92	A	200	PHE	0	-0.022	-0.026	17.733	-0.012	-0.012	0.000	0.000	0.000	0.000
93	A	201	ARG	1	0.868	0.928	22.494	0.226	0.226	0.000	0.000	0.000	0.000
94	A	202	GLU	-1	-0.897	-0.957	26.094	-0.125	-0.125	0.000	0.000	0.000	0.000
95	A	203	ARG	1	0.797	0.895	24.671	0.253	0.253	0.000	0.000	0.000	0.000
96	A	204	VAL	0	0.030	0.016	27.104	0.014	0.014	0.000	0.000	0.000	0.000
97	A	205	MET	0	-0.069	-0.023	20.834	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	206	PHE	0	0.039	0.000	23.515	0.029	0.029	0.000	0.000	0.000	0.000
99	A	207	PRO	0	0.029	0.026	20.163	-0.066	-0.066	0.000	0.000	0.000	0.000
100	A	208	ILE	0	0.000	0.003	17.469	0.014	0.014	0.000	0.000	0.000	0.000
101	A	209	ARG	1	0.821	0.887	17.424	0.175	0.175	0.000	0.000	0.000	0.000
102	A	210	ASP	-1	-0.749	-0.858	14.949	-0.546	-0.546	0.000	0.000	0.000	0.000
103	A	211	LYS	1	0.973	0.973	17.567	0.387	0.387	0.000	0.000	0.000	0.000
104	A	212	ARG	1	0.884	0.936	15.162	0.214	0.214	0.000	0.000	0.000	0.000
105	A	213	GLY	0	0.077	0.045	19.439	0.064	0.064	0.000	0.000	0.000	0.000
106	A	214	ARG	1	0.786	0.885	12.332	0.457	0.457	0.000	0.000	0.000	0.000
107	A	215	VAL	0	0.035	0.017	16.381	-0.101	-0.101	0.000	0.000	0.000	0.000
108	A	216	ILE	0	-0.031	-0.036	12.406	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	217	GLY	0	0.014	0.005	12.685	-0.207	-0.207	0.000	0.000	0.000	0.000
110	A	218	PHE	0	-0.003	-0.018	15.254	0.111	0.111	0.000	0.000	0.000	0.000
111	A	219	GLY	0	0.059	0.044	18.753	-0.073	-0.073	0.000	0.000	0.000	0.000
112	A	220	GLY	0	0.010	-0.004	21.569	0.044	0.044	0.000	0.000	0.000	0.000
113	A	221	ARG	1	0.843	0.923	24.208	0.189	0.189	0.000	0.000	0.000	0.000
114	A	222	VAL	0	0.013	0.034	27.779	0.018	0.018	0.000	0.000	0.000	0.000
115	A	223	LEU	0	0.005	0.008	30.285	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	224	GLY	0	-0.009	-0.011	33.536	0.008	0.008	0.000	0.000	0.000	0.000
117	A	225	ASN	0	-0.024	-0.027	34.711	-0.013	-0.013	0.000	0.000	0.000	0.000
118	A	226	ASP	-1	-0.866	-0.912	30.533	-0.195	-0.195	0.000	0.000	0.000	0.000
119	A	227	THR	0	-0.018	-0.002	30.767	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	228	PRO	0	0.044	0.016	25.556	0.006	0.006	0.000	0.000	0.000	0.000
121	A	229	LYS	1	0.994	1.001	27.804	0.242	0.242	0.000	0.000	0.000	0.000
122	A	230	TYR	0	0.050	0.008	25.340	0.020	0.020	0.000	0.000	0.000	0.000
123	A	231	LEU	0	-0.026	0.002	20.956	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	232	ASN	0	0.073	0.040	18.792	0.044	0.044	0.000	0.000	0.000	0.000
125	A	233	SER	0	0.048	0.038	14.725	0.023	0.023	0.000	0.000	0.000	0.000
126	A	234	PRO	0	-0.011	0.013	12.401	-0.029	-0.029	0.000	0.000	0.000	0.000
127	A	235	GLU	-1	-0.814	-0.905	10.773	-1.574	-1.574	0.000	0.000	0.000	0.000
128	A	236	THR	0	-0.034	-0.014	7.330	0.063	0.063	0.000	0.000	0.000	0.000
129	A	237	ASP	-1	-0.835	-0.932	2.223	-26.727	-23.767	3.586	-3.184	-3.362	-0.045
130	A	238	ILE	0	-0.092	-0.043	5.184	0.270	0.274	-0.001	-0.001	-0.002	0.000
131	A	239	PHE	0	-0.015	-0.008	8.309	0.499	0.499	0.000	0.000	0.000	0.000
132	A	240	HIS	0	0.008	0.015	6.732	0.502	0.502	0.000	0.000	0.000	0.000
133	A	241	LYS	1	0.894	0.935	11.832	1.349	1.349	0.000	0.000	0.000	0.000
134	A	242	GLY	0	-0.016	-0.001	14.872	0.143	0.143	0.000	0.000	0.000	0.000
135	A	243	ARG	1	0.855	0.908	10.935	1.720	1.720	0.000	0.000	0.000	0.000
136	A	244	GLN	0	-0.029	-0.016	13.481	0.150	0.150	0.000	0.000	0.000	0.000
137	A	245	LEU	0	0.023	0.018	17.423	0.006	0.006	0.000	0.000	0.000	0.000
138	A	246	TYR	0	0.016	0.004	21.065	0.023	0.023	0.000	0.000	0.000	0.000
139	A	247	GLY	0	0.084	0.036	22.389	0.022	0.022	0.000	0.000	0.000	0.000
140	A	248	LEU	0	0.006	0.005	21.480	0.030	0.030	0.000	0.000	0.000	0.000
141	A	249	TYR	0	-0.078	-0.018	21.538	0.037	0.037	0.000	0.000	0.000	0.000
142	A	250	GLU	-1	-0.759	-0.886	23.519	-0.271	-0.271	0.000	0.000	0.000	0.000
143	A	251	ALA	0	0.004	0.014	26.829	0.026	0.026	0.000	0.000	0.000	0.000
144	A	252	GLN	0	-0.080	-0.056	24.319	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	253	GLN	0	-0.049	-0.015	25.125	0.042	0.042	0.000	0.000	0.000	0.000
146	A	254	ASP	-1	-0.818	-0.845	28.954	-0.133	-0.133	0.000	0.000	0.000	0.000
147	A	255	ASN	0	0.023	0.001	31.574	0.017	0.017	0.000	0.000	0.000	0.000
148	A	256	ALA	0	0.016	0.018	29.174	-0.020	-0.020	0.000	0.000	0.000	0.000
149	A	257	GLU	-1	-0.957	-0.983	29.121	-0.168	-0.168	0.000	0.000	0.000	0.000
150	A	258	PRO	0	-0.035	0.004	29.745	0.012	0.012	0.000	0.000	0.000	0.000
151	A	259	ASN	0	0.010	0.002	32.752	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	260	ARG	1	0.854	0.915	33.643	0.170	0.170	0.000	0.000	0.000	0.000
153	A	261	LEU	0	-0.020	0.003	27.241	0.000	0.000	0.000	0.000	0.000	0.000
154	A	262	LEU	0	-0.011	0.000	31.301	0.000	0.000	0.000	0.000	0.000	0.000
155	A	263	VAL	0	0.002	-0.007	26.882	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	264	VAL	0	0.000	-0.013	28.972	0.016	0.016	0.000	0.000	0.000	0.000
157	A	265	GLU	-1	-0.895	-0.939	28.117	-0.423	-0.423	0.000	0.000	0.000	0.000
158	A	266	GLY	0	0.005	-0.005	26.731	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	267	TYR	0	-0.067	-0.071	21.098	0.009	0.009	0.000	0.000	0.000	0.000
160	A	268	MET	0	-0.037	-0.023	26.949	0.020	0.020	0.000	0.000	0.000	0.000
161	A	269	ASP	-1	-0.758	-0.873	30.422	-0.254	-0.254	0.000	0.000	0.000	0.000
162	A	270	VAL	0	-0.022	-0.002	27.268	0.015	0.015	0.000	0.000	0.000	0.000
163	A	271	VAL	0	-0.053	-0.025	28.687	0.020	0.020	0.000	0.000	0.000	0.000
164	A	272	ALA	0	0.025	0.007	31.327	0.018	0.018	0.000	0.000	0.000	0.000
165	A	273	LEU	0	0.010	0.006	33.161	0.014	0.014	0.000	0.000	0.000	0.000
166	A	274	ALA	0	0.018	0.006	32.283	0.014	0.014	0.000	0.000	0.000	0.000
167	A	275	GLN	0	-0.004	0.046	34.398	0.012	0.012	0.000	0.000	0.000	0.000
168	A	276	TYR	0	-0.025	-0.015	36.875	0.014	0.014	0.000	0.000	0.000	0.000
169	A	277	GLY	0	0.021	0.006	37.860	0.004	0.004	0.000	0.000	0.000	0.000
170	A	278	ILE	0	-0.039	-0.010	34.980	0.001	0.001	0.000	0.000	0.000	0.000
171	A	279	ASN	0	-0.074	-0.063	33.280	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	280	TYR	0	-0.008	-0.023	31.095	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	281	ALA	0	0.014	0.018	30.655	-0.010	-0.010	0.000	0.000	0.000	0.000
174	A	282	VAL	0	-0.042	-0.028	25.142	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	283	ALA	0	0.047	0.035	25.094	0.013	0.013	0.000	0.000	0.000	0.000
176	A	284	SER	0	-0.016	-0.018	22.181	-0.048	-0.048	0.000	0.000	0.000	0.000
177	A	285	LEU	0	-0.007	0.006	18.286	0.009	0.009	0.000	0.000	0.000	0.000
178	A	286	GLY	0	-0.040	-0.027	19.328	0.001	0.001	0.000	0.000	0.000	0.000
179	A	287	THR	0	0.012	0.001	20.051	0.036	0.036	0.000	0.000	0.000	0.000
180	A	288	SER	0	0.009	0.013	21.904	0.044	0.044	0.000	0.000	0.000	0.000
181	A	289	THR	0	0.014	0.005	21.985	-0.038	-0.038	0.000	0.000	0.000	0.000
182	A	290	THR	0	0.017	0.014	18.675	0.025	0.025	0.000	0.000	0.000	0.000
183	A	291	ALA	0	0.128	0.037	21.033	0.039	0.039	0.000	0.000	0.000	0.000
184	A	292	ASP	-1	-0.908	-0.935	16.123	-1.069	-1.069	0.000	0.000	0.000	0.000
185	A	293	HIS	0	0.014	0.013	18.926	0.075	0.075	0.000	0.000	0.000	0.000
186	A	294	ILE	0	0.028	0.027	21.446	0.052	0.052	0.000	0.000	0.000	0.000
187	A	295	GLN	0	-0.048	-0.043	20.322	0.057	0.057	0.000	0.000	0.000	0.000
188	A	296	LEU	0	-0.093	-0.041	18.520	0.042	0.042	0.000	0.000	0.000	0.000
189	A	297	LEU	0	0.023	0.010	21.951	0.044	0.044	0.000	0.000	0.000	0.000
190	A	298	PHE	0	-0.001	-0.018	25.466	0.032	0.032	0.000	0.000	0.000	0.000
191	A	299	ARG	1	0.856	0.949	20.849	0.513	0.513	0.000	0.000	0.000	0.000
192	A	300	ALA	0	-0.042	-0.011	25.202	0.025	0.025	0.000	0.000	0.000	0.000
193	A	301	THR	0	-0.005	-0.015	26.898	0.031	0.031	0.000	0.000	0.000	0.000
194	A	302	ASN	0	0.033	0.013	30.019	-0.026	-0.026	0.000	0.000	0.000	0.000
195	A	303	ASN	0	-0.008	-0.001	32.794	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	304	VAL	0	0.052	0.036	29.370	0.000	0.000	0.000	0.000	0.000	0.000
197	A	305	ILE	0	-0.006	0.003	32.344	0.009	0.009	0.000	0.000	0.000	0.000
198	A	306	CYS	0	-0.021	-0.002	30.154	-0.014	-0.014	0.000	0.000	0.000	0.000
199	A	307	CYS	0	-0.008	-0.003	32.256	0.024	0.024	0.000	0.000	0.000	0.000
200	A	308	TYR	0	0.040	0.022	28.791	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	309	ASP	-1	-0.826	-0.911	34.617	-0.238	-0.238	0.000	0.000	0.000	0.000
202	A	310	GLY	0	-0.029	-0.025	37.168	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	311	ASP	-1	-0.766	-0.884	38.305	-0.228	-0.228	0.000	0.000	0.000	0.000
204	A	312	ARG	1	0.793	0.873	37.720	0.237	0.237	0.000	0.000	0.000	0.000
205	A	313	ALA	0	0.040	0.027	34.563	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	314	GLY	0	0.030	0.018	33.993	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	315	ARG	1	0.851	0.917	34.354	0.200	0.200	0.000	0.000	0.000	0.000
208	A	316	ASP	-1	-0.808	-0.872	33.804	-0.276	-0.276	0.000	0.000	0.000	0.000
209	A	317	ALA	0	-0.006	0.010	30.133	-0.020	-0.020	0.000	0.000	0.000	0.000
210	A	318	ALA	0	-0.005	-0.006	30.627	-0.018	-0.018	0.000	0.000	0.000	0.000
211	A	319	TRP	0	-0.055	-0.032	32.707	0.005	0.005	0.000	0.000	0.000	0.000
212	A	320	CYS	0	-0.013	-0.010	28.392	-0.011	-0.011	0.000	0.000	0.000	0.000
213	A	321	ALA	0	-0.022	0.000	28.182	-0.024	-0.024	0.000	0.000	0.000	0.000
214	A	322	LEU	0	-0.011	-0.014	29.256	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	323	GLU	-1	-0.886	-0.946	30.483	-0.346	-0.346	0.000	0.000	0.000	0.000
216	A	324	THR	0	-0.089	-0.043	24.511	-0.026	-0.026	0.000	0.000	0.000	0.000
217	A	325	ALA	0	-0.026	-0.026	26.877	-0.019	-0.019	0.000	0.000	0.000	0.000
218	A	326	LEU	0	-0.001	0.009	28.880	0.011	0.011	0.000	0.000	0.000	0.000
219	A	327	PRO	0	0.041	0.021	27.665	0.020	0.020	0.000	0.000	0.000	0.000
220	A	328	TYR	0	-0.059	-0.033	22.860	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	329	MET	0	-0.023	0.012	28.890	0.008	0.008	0.000	0.000	0.000	0.000
222	A	330	THR	0	0.032	0.005	30.920	0.009	0.009	0.000	0.000	0.000	0.000
223	A	331	ASP	-1	-0.811	-0.916	33.521	-0.186	-0.186	0.000	0.000	0.000	0.000
224	A	332	GLY	0	-0.023	-0.011	35.148	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	333	ARG	1	0.853	0.943	27.515	0.317	0.317	0.000	0.000	0.000	0.000
226	A	334	GLN	0	0.010	0.010	34.195	0.006	0.006	0.000	0.000	0.000	0.000
227	A	335	LEU	0	0.011	-0.005	31.084	-0.011	-0.011	0.000	0.000	0.000	0.000
228	A	336	ARG	1	0.847	0.914	34.393	0.204	0.204	0.000	0.000	0.000	0.000
229	A	337	PHE	0	0.013	-0.001	32.681	-0.017	-0.017	0.000	0.000	0.000	0.000
230	A	338	MET	0	0.020	0.017	36.300	0.015	0.015	0.000	0.000	0.000	0.000
231	A	339	PHE	0	-0.007	-0.020	36.875	-0.010	-0.010	0.000	0.000	0.000	0.000
232	A	340	LEU	0	-0.012	-0.002	35.976	0.014	0.014	0.000	0.000	0.000	0.000
233	A	341	PRO	0	0.005	-0.015	40.122	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	342	ASP	-1	-0.896	-0.948	41.349	-0.192	-0.192	0.000	0.000	0.000	0.000
235	A	343	GLY	0	-0.028	-0.015	40.732	0.009	0.009	0.000	0.000	0.000	0.000
236	A	344	GLU	-1	-0.856	-0.884	40.186	-0.151	-0.151	0.000	0.000	0.000	0.000
237	A	345	ASP	-1	-0.800	-0.890	34.858	-0.226	-0.226	0.000	0.000	0.000	0.000
238	A	346	PRO	0	-0.006	-0.024	33.869	0.014	0.014	0.000	0.000	0.000	0.000
239	A	347	ASP	-1	-0.729	-0.827	34.545	-0.176	-0.176	0.000	0.000	0.000	0.000
240	A	348	THR	0	-0.026	-0.046	36.564	0.011	0.011	0.000	0.000	0.000	0.000
241	A	349	LEU	0	-0.004	-0.007	39.743	0.012	0.012	0.000	0.000	0.000	0.000
242	A	350	VAL	0	-0.058	-0.014	37.982	0.010	0.010	0.000	0.000	0.000	0.000
243	A	351	ARG	1	0.690	0.838	37.138	0.161	0.161	0.000	0.000	0.000	0.000
244	A	352	LYS	1	0.763	0.859	42.969	0.156	0.156	0.000	0.000	0.000	0.000
245	A	353	GLU	-1	-0.834	-0.878	44.439	-0.136	-0.136	0.000	0.000	0.000	0.000
246	A	354	GLY	0	0.038	0.014	44.739	0.000	0.000	0.000	0.000	0.000	0.000
247	A	355	LYS	1	0.935	0.970	40.222	0.122	0.122	0.000	0.000	0.000	0.000
248	A	356	GLU	-1	-0.899	-0.957	42.963	-0.122	-0.122	0.000	0.000	0.000	0.000
249	A	357	ALA	0	-0.006	0.009	45.473	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	358	PHE	0	0.068	0.025	36.685	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	359	GLU	-1	-0.838	-0.938	40.428	-0.159	-0.159	0.000	0.000	0.000	0.000
252	A	360	ALA	0	0.003	0.001	42.045	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	361	ARG	1	0.813	0.873	42.068	0.152	0.152	0.000	0.000	0.000	0.000
254	A	362	MET	0	-0.028	-0.012	37.311	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	363	GLU	-1	-0.996	-0.977	41.003	-0.135	-0.135	0.000	0.000	0.000	0.000
256	A	364	GLN	0	-0.034	-0.016	43.759	0.006	0.006	0.000	0.000	0.000	0.000
257	A	365	ALA	0	-0.074	-0.023	38.759	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	366	MET	0	-0.009	-0.005	39.985	0.003	0.003	0.000	0.000	0.000	0.000
259	A	367	PRO	0	0.029	0.006	39.166	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	368	LEU	0	0.055	0.033	34.570	0.001	0.001	0.000	0.000	0.000	0.000
261	A	369	SER	0	0.005	-0.003	38.220	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	370	ALA	0	-0.002	0.004	41.376	0.001	0.001	0.000	0.000	0.000	0.000
263	A	371	PHE	0	0.006	-0.015	35.181	0.005	0.005	0.000	0.000	0.000	0.000
264	A	372	LEU	0	0.022	0.026	37.622	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	373	PHE	0	0.046	-0.004	39.851	0.000	0.000	0.000	0.000	0.000	0.000
266	A	374	ASN	0	-0.034	-0.027	42.974	0.010	0.010	0.000	0.000	0.000	0.000
267	A	375	SER	0	-0.021	0.008	39.651	0.001	0.001	0.000	0.000	0.000	0.000
268	A	376	LEU	0	-0.022	-0.015	39.859	0.001	0.001	0.000	0.000	0.000	0.000
269	A	377	MET	0	-0.007	0.000	43.113	0.005	0.005	0.000	0.000	0.000	0.000
270	A	378	PRO	0	-0.015	-0.008	44.496	0.006	0.006	0.000	0.000	0.000	0.000
271	A	379	GLN	0	-0.051	-0.017	40.306	0.001	0.001	0.000	0.000	0.000	0.000
272	A	380	VAL	0	-0.066	-0.024	45.989	0.001	0.001	0.000	0.000	0.000	0.000
273	A	381	ASP	-1	-0.836	-0.906	48.663	-0.137	-0.137	0.000	0.000	0.000	0.000
274	A	382	LEU	0	0.006	-0.020	50.778	0.002	0.002	0.000	0.000	0.000	0.000
275	A	383	SER	0	0.004	0.017	53.856	0.003	0.003	0.000	0.000	0.000	0.000
276	A	384	THR	0	0.006	0.007	54.660	0.004	0.004	0.000	0.000	0.000	0.000
277	A	385	PRO	0	0.010	-0.010	54.810	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	386	ASP	-1	-0.851	-0.922	52.224	-0.136	-0.136	0.000	0.000	0.000	0.000
279	A	387	GLY	0	0.002	-0.002	50.581	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	388	ARG	1	0.880	0.925	49.876	0.115	0.115	0.000	0.000	0.000	0.000
281	A	389	ALA	0	0.017	0.011	49.687	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	390	ARG	1	0.925	0.984	42.612	0.187	0.187	0.000	0.000	0.000	0.000
283	A	391	LEU	0	0.036	0.021	44.960	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	392	SER	0	0.026	0.005	44.722	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	393	THR	0	-0.061	-0.041	42.527	-0.008	-0.008	0.000	0.000	0.000	0.000
286	A	394	LEU	0	-0.036	-0.016	40.509	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	395	ALA	0	0.028	0.018	39.874	-0.012	-0.012	0.000	0.000	0.000	0.000
288	A	396	LEU	0	0.031	0.012	40.286	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	397	PRO	0	0.001	0.014	37.435	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	398	LEU	0	0.021	0.025	34.804	-0.015	-0.015	0.000	0.000	0.000	0.000
291	A	399	ILE	0	0.003	-0.007	36.168	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	400	SER	0	-0.067	-0.061	37.286	0.004	0.004	0.000	0.000	0.000	0.000
293	A	401	GLN	0	-0.059	-0.022	31.559	-0.023	-0.023	0.000	0.000	0.000	0.000
294	A	402	VAL	0	-0.034	0.004	32.886	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	403	PRO	0	-0.013	0.002	31.547	0.019	0.019	0.000	0.000	0.000	0.000
296	A	404	GLY	0	0.028	0.005	34.735	0.014	0.014	0.000	0.000	0.000	0.000
297	A	405	GLU	-1	-0.954	-0.976	36.812	-0.156	-0.156	0.000	0.000	0.000	0.000
298	A	406	THR	0	0.015	-0.007	40.366	0.007	0.007	0.000	0.000	0.000	0.000
299	A	407	LEU	0	-0.020	-0.008	36.449	0.003	0.003	0.000	0.000	0.000	0.000
300	A	408	ARG	1	0.877	0.943	37.109	0.210	0.210	0.000	0.000	0.000	0.000
301	A	409	ILE	0	0.033	0.016	40.735	0.003	0.003	0.000	0.000	0.000	0.000
302	A	410	TYR	0	-0.043	-0.034	43.509	0.003	0.003	0.000	0.000	0.000	0.000
303	A	411	LEU	0	-0.018	-0.010	38.712	0.003	0.003	0.000	0.000	0.000	0.000
304	A	412	ARG	1	0.832	0.892	43.337	0.165	0.165	0.000	0.000	0.000	0.000
305	A	413	GLN	0	0.039	0.025	45.516	0.002	0.002	0.000	0.000	0.000	0.000
306	A	414	GLU	-1	-0.857	-0.893	45.841	-0.143	-0.143	0.000	0.000	0.000	0.000
307	A	415	LEU	0	0.007	-0.008	44.759	0.001	0.001	0.000	0.000	0.000	0.000
308	A	416	GLY	0	0.040	0.017	47.439	0.004	0.004	0.000	0.000	0.000	0.000
309	A	417	ASN	0	-0.019	-0.019	50.729	0.001	0.001	0.000	0.000	0.000	0.000
310	A	418	LYS	1	0.807	0.896	48.321	0.150	0.150	0.000	0.000	0.000	0.000
311	A	419	LEU	0	-0.045	-0.019	49.291	0.003	0.003	0.000	0.000	0.000	0.000
312	A	420	GLY	0	-0.030	-0.003	52.976	0.004	0.004	0.000	0.000	0.000	0.000
313	A	421	ILE	0	-0.076	-0.027	52.871	0.005	0.005	0.000	0.000	0.000	0.000
314	A	422	LEU	0	-0.011	-0.025	53.617	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	423	ASP	-1	-0.819	-0.871	53.932	-0.112	-0.112	0.000	0.000	0.000	0.000
316	A	424	ASP	-1	-0.843	-0.921	47.719	-0.144	-0.144	0.000	0.000	0.000	0.000
317	A	425	SER	0	-0.042	-0.045	49.470	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	426	GLN	0	-0.027	-0.012	51.775	0.000	0.000	0.000	0.000	0.000	0.000
319	A	427	LEU	0	-0.092	-0.022	46.828	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:109:ASN)