FMO DATABASE

FMODB ID: 769VK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4650729.89663
FMO2-HF: Nuclear repulsion	4524242.669002
FMO2-HF: Total energy	-126487.227628
FMO2-MP2: Total energy	-126854.548349

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.
-39.273	-36.438	13.896	-8.601	-8.129	-0.052

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 : 0.010 / q_NPA : -0.014

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	0.066	0.031	3.877	-3.382	-0.799	-0.026	-1.356	-1.201	0.001
4	A	112	GLN	0	0.019	0.019	2.559	-1.717	0.023	1.134	-0.968	-1.906	0.011
5	A	113	ARG	1	0.900	0.942	3.568	-3.412	-1.836	0.021	-0.601	-0.996	0.003
6	A	114	GLN	0	0.010	0.003	5.613	-1.470	-1.430	-0.001	-0.001	-0.038	0.000
7	A	115	THR	0	-0.011	-0.011	7.701	-0.860	-0.860	0.000	0.000	0.000	0.000
8	A	116	LEU	0	0.011	0.000	5.684	-0.623	-0.623	0.000	0.000	0.000	0.000
9	A	117	TYR	0	-0.017	-0.010	9.352	-0.343	-0.343	0.000	0.000	0.000	0.000
10	A	118	GLN	0	0.005	0.011	11.825	-0.039	-0.039	0.000	0.000	0.000	0.000
11	A	119	LEU	0	-0.009	0.004	11.999	-0.158	-0.158	0.000	0.000	0.000	0.000
12	A	120	MET	0	-0.011	0.007	12.320	-0.117	-0.117	0.000	0.000	0.000	0.000
13	A	121	ASP	-1	-0.901	-0.940	14.923	0.296	0.296	0.000	0.000	0.000	0.000
14	A	122	GLY	0	0.024	0.016	17.251	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	123	LEU	0	-0.022	-0.028	15.937	-0.057	-0.057	0.000	0.000	0.000	0.000
16	A	124	ASN	0	-0.005	-0.001	18.988	-0.084	-0.084	0.000	0.000	0.000	0.000
17	A	125	THR	0	-0.003	0.000	20.894	-0.027	-0.027	0.000	0.000	0.000	0.000
18	A	126	PHE	0	-0.037	-0.022	22.300	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	127	TYR	0	0.047	0.026	19.634	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	128	GLN	0	0.052	0.031	24.807	0.000	0.000	0.000	0.000	0.000	0.000
21	A	129	GLN	0	0.051	0.026	26.839	-0.003	-0.003	0.000	0.000	0.000	0.000
22	A	130	SER	0	-0.059	-0.034	26.850	-0.006	-0.006	0.000	0.000	0.000	0.000
23	A	131	LEU	0	-0.012	0.002	29.104	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	132	GLN	0	0.011	0.007	30.975	0.003	0.003	0.000	0.000	0.000	0.000
25	A	133	GLN	0	-0.024	0.004	29.935	-0.004	-0.004	0.000	0.000	0.000	0.000
26	A	134	PRO	0	0.035	0.011	34.564	-0.013	-0.013	0.000	0.000	0.000	0.000
27	A	135	VAL	0	0.025	0.020	32.166	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	136	ALA	0	0.031	0.037	32.088	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	137	THR	0	-0.035	-0.038	33.927	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	138	SER	0	0.033	0.007	36.697	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	139	ALA	0	-0.003	0.007	31.987	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	140	ARG	1	0.895	0.932	34.089	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	141	GLN	0	0.001	0.002	36.093	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	142	TYR	0	-0.011	0.000	33.174	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	143	LEU	0	0.004	-0.006	31.493	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	144	GLU	-1	-0.863	-0.929	35.685	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	145	LYS	1	0.896	0.957	39.298	0.080	0.080	0.000	0.000	0.000	0.000
38	A	146	ARG	1	0.764	0.856	33.776	0.134	0.134	0.000	0.000	0.000	0.000
39	A	147	GLY	0	0.010	0.014	38.037	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	148	LEU	0	-0.073	-0.038	32.602	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	149	SER	0	0.061	0.005	36.364	0.008	0.008	0.000	0.000	0.000	0.000
42	A	150	HIS	0	0.037	0.008	34.190	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	151	GLU	-1	-0.858	-0.937	34.027	0.008	0.008	0.000	0.000	0.000	0.000
44	A	152	VAL	0	-0.031	-0.009	32.161	0.001	0.001	0.000	0.000	0.000	0.000
45	A	153	ILE	0	-0.014	-0.014	30.561	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	154	ALA	0	-0.004	-0.002	29.330	0.001	0.001	0.000	0.000	0.000	0.000
47	A	155	ARG	1	0.784	0.885	28.802	0.072	0.072	0.000	0.000	0.000	0.000
48	A	156	PHE	0	-0.006	-0.015	25.972	0.000	0.000	0.000	0.000	0.000	0.000
49	A	157	ALA	0	-0.027	-0.014	24.106	-0.015	-0.015	0.000	0.000	0.000	0.000
50	A	158	ILE	0	-0.017	0.006	25.219	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	159	GLY	0	0.030	-0.003	26.052	0.028	0.028	0.000	0.000	0.000	0.000
52	A	160	PHE	0	-0.064	-0.040	26.957	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	161	ALA	0	0.023	0.013	23.856	0.025	0.025	0.000	0.000	0.000	0.000
54	A	162	PRO	0	0.011	-0.002	25.755	-0.016	-0.016	0.000	0.000	0.000	0.000
55	A	163	PRO	0	0.038	0.036	27.909	-0.017	-0.017	0.000	0.000	0.000	0.000
56	A	164	GLY	0	0.010	0.012	29.161	0.021	0.021	0.000	0.000	0.000	0.000
57	A	165	TRP	0	0.007	-0.029	25.750	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	166	ASP	-1	-0.802	-0.893	23.662	0.013	0.013	0.000	0.000	0.000	0.000
59	A	167	ASN	0	-0.010	0.008	24.605	0.049	0.049	0.000	0.000	0.000	0.000
60	A	168	VAL	0	-0.036	-0.028	18.781	0.040	0.040	0.000	0.000	0.000	0.000
61	A	169	LEU	0	0.002	-0.004	19.320	0.054	0.054	0.000	0.000	0.000	0.000
62	A	170	LYS	1	0.822	0.903	20.967	-0.027	-0.027	0.000	0.000	0.000	0.000
63	A	171	ARG	1	0.844	0.936	22.696	-0.188	-0.188	0.000	0.000	0.000	0.000
64	A	172	PHE	0	0.008	-0.007	17.662	0.038	0.038	0.000	0.000	0.000	0.000
65	A	173	GLY	0	0.028	0.017	17.487	0.088	0.088	0.000	0.000	0.000	0.000
66	A	174	GLY	0	-0.003	0.002	18.588	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	175	ASN	0	-0.032	-0.017	16.785	0.048	0.048	0.000	0.000	0.000	0.000
68	A	176	PRO	0	0.035	0.013	16.498	-0.018	-0.018	0.000	0.000	0.000	0.000
69	A	177	GLU	-1	-0.813	-0.904	12.490	1.075	1.075	0.000	0.000	0.000	0.000
70	A	178	ASN	0	-0.057	-0.013	12.399	0.173	0.173	0.000	0.000	0.000	0.000
71	A	179	ARG	1	0.927	0.955	14.271	-0.047	-0.047	0.000	0.000	0.000	0.000
72	A	180	GLN	0	-0.057	-0.038	9.531	-0.109	-0.109	0.000	0.000	0.000	0.000
73	A	181	SER	0	0.034	0.002	9.520	-0.057	-0.057	0.000	0.000	0.000	0.000
74	A	182	LEU	0	0.000	-0.004	10.550	-0.210	-0.210	0.000	0.000	0.000	0.000
75	A	183	ILE	0	-0.049	-0.026	11.180	-0.158	-0.158	0.000	0.000	0.000	0.000
76	A	184	ASP	-1	-0.812	-0.883	6.616	-0.209	-0.209	0.000	0.000	0.000	0.000
77	A	185	ALA	0	-0.030	-0.029	8.148	-0.516	-0.516	0.000	0.000	0.000	0.000
78	A	186	GLY	0	0.035	0.019	10.168	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	187	MET	0	-0.037	-0.010	12.373	0.019	0.019	0.000	0.000	0.000	0.000
80	A	188	LEU	0	-0.012	0.015	14.810	0.072	0.072	0.000	0.000	0.000	0.000
81	A	189	VAL	0	-0.033	-0.008	15.831	-0.147	-0.147	0.000	0.000	0.000	0.000
82	A	190	THR	0	-0.004	-0.025	17.470	0.093	0.093	0.000	0.000	0.000	0.000
83	A	191	ASN	0	-0.025	-0.014	19.282	-0.043	-0.043	0.000	0.000	0.000	0.000
84	A	192	ASP	-1	-0.789	-0.882	22.105	-0.184	-0.184	0.000	0.000	0.000	0.000
85	A	193	GLN	0	0.029	0.035	24.343	0.038	0.038	0.000	0.000	0.000	0.000
86	A	194	GLY	0	0.000	0.004	26.199	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	195	ARG	1	0.822	0.897	23.131	0.124	0.124	0.000	0.000	0.000	0.000
88	A	196	SER	0	-0.004	-0.031	19.665	-0.030	-0.030	0.000	0.000	0.000	0.000
89	A	197	TYR	0	0.001	0.019	20.663	0.023	0.023	0.000	0.000	0.000	0.000
90	A	198	ASP	-1	-0.713	-0.854	20.149	-0.064	-0.064	0.000	0.000	0.000	0.000
91	A	199	ARG	1	0.819	0.896	15.301	0.588	0.588	0.000	0.000	0.000	0.000
92	A	200	PHE	0	-0.020	-0.022	17.831	-0.013	-0.013	0.000	0.000	0.000	0.000
93	A	201	ARG	1	0.856	0.926	22.450	0.243	0.243	0.000	0.000	0.000	0.000
94	A	202	GLU	-1	-0.911	-0.966	26.050	-0.111	-0.111	0.000	0.000	0.000	0.000
95	A	203	ARG	1	0.785	0.891	25.113	0.225	0.225	0.000	0.000	0.000	0.000
96	A	204	VAL	0	0.028	0.017	26.995	0.020	0.020	0.000	0.000	0.000	0.000
97	A	205	MET	0	-0.073	-0.025	20.849	-0.036	-0.036	0.000	0.000	0.000	0.000
98	A	206	PHE	0	0.026	0.001	23.128	0.030	0.030	0.000	0.000	0.000	0.000
99	A	207	PRO	0	0.028	0.023	19.865	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	208	ILE	0	-0.010	-0.006	17.010	0.005	0.005	0.000	0.000	0.000	0.000
101	A	209	ARG	1	0.832	0.888	17.017	0.032	0.032	0.000	0.000	0.000	0.000
102	A	210	ASP	-1	-0.743	-0.858	15.064	-0.061	-0.061	0.000	0.000	0.000	0.000
103	A	211	LYS	1	0.900	0.926	17.207	0.198	0.198	0.000	0.000	0.000	0.000
104	A	212	ARG	1	0.878	0.935	15.792	-0.238	-0.238	0.000	0.000	0.000	0.000
105	A	213	GLY	0	0.065	0.038	19.348	0.068	0.068	0.000	0.000	0.000	0.000
106	A	214	ARG	1	0.792	0.889	11.765	-0.284	-0.284	0.000	0.000	0.000	0.000
107	A	215	VAL	0	0.035	0.013	16.163	-0.112	-0.112	0.000	0.000	0.000	0.000
108	A	216	ILE	0	-0.032	-0.036	12.113	0.074	0.074	0.000	0.000	0.000	0.000
109	A	217	GLY	0	0.009	-0.002	12.357	-0.202	-0.202	0.000	0.000	0.000	0.000
110	A	218	PHE	0	-0.003	-0.015	14.981	0.117	0.117	0.000	0.000	0.000	0.000
111	A	219	GLY	0	0.067	0.044	18.440	-0.085	-0.085	0.000	0.000	0.000	0.000
112	A	220	GLY	0	0.018	-0.017	21.545	0.049	0.049	0.000	0.000	0.000	0.000
113	A	221	ARG	1	0.808	0.917	24.160	0.148	0.148	0.000	0.000	0.000	0.000
114	A	222	VAL	0	-0.017	0.017	27.862	0.023	0.023	0.000	0.000	0.000	0.000
115	A	223	LEU	0	0.018	0.017	30.275	0.003	0.003	0.000	0.000	0.000	0.000
116	A	224	GLY	0	-0.004	-0.006	33.431	0.009	0.009	0.000	0.000	0.000	0.000
117	A	225	ASN	0	-0.014	-0.019	34.884	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	226	ASP	-1	-0.787	-0.871	29.853	-0.204	-0.204	0.000	0.000	0.000	0.000
119	A	227	THR	0	-0.031	-0.017	30.564	-0.016	-0.016	0.000	0.000	0.000	0.000
120	A	228	PRO	0	0.061	0.020	25.432	0.002	0.002	0.000	0.000	0.000	0.000
121	A	229	LYS	1	0.971	0.998	28.100	0.238	0.238	0.000	0.000	0.000	0.000
122	A	230	TYR	0	0.037	-0.002	25.393	0.030	0.030	0.000	0.000	0.000	0.000
123	A	231	LEU	0	-0.018	0.009	20.973	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	232	ASN	0	0.065	0.027	18.694	0.070	0.070	0.000	0.000	0.000	0.000
125	A	233	SER	0	0.047	0.036	14.283	0.028	0.028	0.000	0.000	0.000	0.000
126	A	234	PRO	0	0.022	0.024	12.169	0.005	0.005	0.000	0.000	0.000	0.000
127	A	235	GLU	-1	-0.822	-0.888	11.231	-1.442	-1.442	0.000	0.000	0.000	0.000
128	A	236	THR	0	-0.037	-0.019	7.943	-0.076	-0.076	0.000	0.000	0.000	0.000
129	A	237	ASP	-1	-0.804	-0.905	1.780	-28.735	-31.855	12.769	-5.673	-3.975	-0.067
130	A	238	ILE	0	-0.074	-0.029	5.137	0.400	0.416	-0.001	-0.002	-0.013	0.000
131	A	239	PHE	0	-0.020	-0.015	8.044	0.437	0.437	0.000	0.000	0.000	0.000
132	A	240	HIS	0	0.025	0.019	7.473	0.290	0.290	0.000	0.000	0.000	0.000
133	A	241	LYS	1	0.822	0.894	12.467	1.314	1.314	0.000	0.000	0.000	0.000
134	A	242	GLY	0	0.015	0.012	15.784	0.125	0.125	0.000	0.000	0.000	0.000
135	A	243	ARG	1	0.813	0.899	11.812	1.435	1.435	0.000	0.000	0.000	0.000
136	A	244	GLN	0	-0.027	-0.010	13.798	0.162	0.162	0.000	0.000	0.000	0.000
137	A	245	LEU	0	0.032	0.019	17.586	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	246	TYR	0	0.039	0.024	21.108	0.040	0.040	0.000	0.000	0.000	0.000
139	A	247	GLY	0	0.068	0.032	22.373	0.001	0.001	0.000	0.000	0.000	0.000
140	A	248	LEU	0	0.008	0.005	21.755	0.028	0.028	0.000	0.000	0.000	0.000
141	A	249	TYR	0	-0.062	-0.015	21.279	0.034	0.034	0.000	0.000	0.000	0.000
142	A	250	GLU	-1	-0.771	-0.882	23.354	-0.105	-0.105	0.000	0.000	0.000	0.000
143	A	251	ALA	0	0.017	0.014	26.549	0.020	0.020	0.000	0.000	0.000	0.000
144	A	252	GLN	0	-0.044	-0.025	24.896	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	253	GLN	0	-0.053	-0.019	24.975	0.053	0.053	0.000	0.000	0.000	0.000
146	A	254	ASP	-1	-0.788	-0.835	28.697	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	255	ASN	0	-0.016	-0.019	31.402	0.015	0.015	0.000	0.000	0.000	0.000
148	A	256	ALA	0	0.025	0.025	29.235	-0.016	-0.016	0.000	0.000	0.000	0.000
149	A	257	GLU	-1	-0.938	-0.960	29.509	-0.066	-0.066	0.000	0.000	0.000	0.000
150	A	258	PRO	0	-0.020	0.008	30.037	0.006	0.006	0.000	0.000	0.000	0.000
151	A	259	ASN	0	0.011	0.001	33.188	-0.020	-0.020	0.000	0.000	0.000	0.000
152	A	260	ARG	1	0.886	0.945	34.524	0.109	0.109	0.000	0.000	0.000	0.000
153	A	261	LEU	0	-0.016	0.002	27.763	0.005	0.005	0.000	0.000	0.000	0.000
154	A	262	LEU	0	0.006	0.003	31.462	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	263	VAL	0	-0.012	-0.009	27.185	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	264	VAL	0	-0.007	-0.011	28.963	0.012	0.012	0.000	0.000	0.000	0.000
157	A	265	GLU	-1	-0.881	-0.937	28.024	-0.401	-0.401	0.000	0.000	0.000	0.000
158	A	266	GLY	0	-0.027	-0.022	26.222	-0.035	-0.035	0.000	0.000	0.000	0.000
159	A	267	TYR	0	-0.058	-0.060	21.018	0.020	0.020	0.000	0.000	0.000	0.000
160	A	268	MET	0	-0.038	-0.021	26.802	0.025	0.025	0.000	0.000	0.000	0.000
161	A	269	ASP	-1	-0.775	-0.878	30.417	-0.217	-0.217	0.000	0.000	0.000	0.000
162	A	270	VAL	0	-0.013	-0.004	26.982	0.017	0.017	0.000	0.000	0.000	0.000
163	A	271	VAL	0	-0.023	-0.010	28.522	0.020	0.020	0.000	0.000	0.000	0.000
164	A	272	ALA	0	0.024	0.008	31.129	0.018	0.018	0.000	0.000	0.000	0.000
165	A	273	LEU	0	0.026	0.004	32.899	0.012	0.012	0.000	0.000	0.000	0.000
166	A	274	ALA	0	-0.010	0.001	32.069	0.013	0.013	0.000	0.000	0.000	0.000
167	A	275	GLN	0	-0.016	0.022	34.155	0.016	0.016	0.000	0.000	0.000	0.000
168	A	276	TYR	0	-0.001	0.005	36.494	0.011	0.011	0.000	0.000	0.000	0.000
169	A	277	GLY	0	0.028	0.018	37.680	0.003	0.003	0.000	0.000	0.000	0.000
170	A	278	ILE	0	-0.041	-0.016	35.175	0.002	0.002	0.000	0.000	0.000	0.000
171	A	279	ASN	0	-0.065	-0.058	33.112	-0.017	-0.017	0.000	0.000	0.000	0.000
172	A	280	TYR	0	-0.017	-0.029	31.059	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	281	ALA	0	0.010	0.017	30.958	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	282	VAL	0	-0.049	-0.032	25.626	0.003	0.003	0.000	0.000	0.000	0.000
175	A	283	ALA	0	0.042	0.025	24.946	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	284	SER	0	0.012	0.001	22.760	-0.041	-0.041	0.000	0.000	0.000	0.000
177	A	285	LEU	0	-0.008	-0.013	18.488	0.017	0.017	0.000	0.000	0.000	0.000
178	A	286	GLY	0	-0.012	-0.013	19.896	-0.063	-0.063	0.000	0.000	0.000	0.000
179	A	287	THR	0	-0.034	-0.023	20.583	0.037	0.037	0.000	0.000	0.000	0.000
180	A	288	SER	0	0.017	0.019	22.685	0.031	0.031	0.000	0.000	0.000	0.000
181	A	289	THR	0	-0.001	0.007	22.604	-0.032	-0.032	0.000	0.000	0.000	0.000
182	A	290	THR	0	0.014	-0.013	19.237	0.020	0.020	0.000	0.000	0.000	0.000
183	A	291	ALA	0	0.121	0.043	21.376	0.048	0.048	0.000	0.000	0.000	0.000
184	A	292	ASP	-1	-0.885	-0.920	16.801	-0.953	-0.953	0.000	0.000	0.000	0.000
185	A	293	HIS	0	0.006	0.010	19.368	0.084	0.084	0.000	0.000	0.000	0.000
186	A	294	ILE	0	0.052	0.038	22.129	0.060	0.060	0.000	0.000	0.000	0.000
187	A	295	GLN	0	-0.067	-0.042	21.051	0.071	0.071	0.000	0.000	0.000	0.000
188	A	296	LEU	0	-0.037	-0.003	19.310	0.027	0.027	0.000	0.000	0.000	0.000
189	A	297	LEU	0	0.060	0.025	22.832	0.048	0.048	0.000	0.000	0.000	0.000
190	A	298	PHE	0	-0.002	-0.003	26.282	0.036	0.036	0.000	0.000	0.000	0.000
191	A	299	ARG	1	0.801	0.893	21.380	0.377	0.377	0.000	0.000	0.000	0.000
192	A	300	ALA	0	-0.063	-0.024	25.788	0.023	0.023	0.000	0.000	0.000	0.000
193	A	301	THR	0	-0.008	-0.008	27.660	0.021	0.021	0.000	0.000	0.000	0.000
194	A	302	ASN	0	0.002	-0.005	30.577	-0.027	-0.027	0.000	0.000	0.000	0.000
195	A	303	ASN	0	-0.014	-0.021	33.278	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	304	VAL	0	0.034	0.020	30.121	0.003	0.003	0.000	0.000	0.000	0.000
197	A	305	ILE	0	-0.004	0.000	33.112	0.006	0.006	0.000	0.000	0.000	0.000
198	A	306	CYS	0	-0.012	0.004	30.661	-0.007	-0.007	0.000	0.000	0.000	0.000
199	A	307	CYS	0	-0.014	-0.003	32.640	0.020	0.020	0.000	0.000	0.000	0.000
200	A	308	TYR	0	0.037	0.025	29.538	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	309	ASP	-1	-0.858	-0.937	35.022	-0.224	-0.224	0.000	0.000	0.000	0.000
202	A	310	GLY	0	-0.011	0.000	37.612	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	311	ASP	-1	-0.756	-0.884	38.859	-0.226	-0.226	0.000	0.000	0.000	0.000
204	A	312	ARG	1	0.777	0.864	37.898	0.249	0.249	0.000	0.000	0.000	0.000
205	A	313	ALA	0	0.038	0.021	34.979	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	314	GLY	0	0.030	0.020	34.597	-0.020	-0.020	0.000	0.000	0.000	0.000
207	A	315	ARG	1	0.837	0.921	35.078	0.192	0.192	0.000	0.000	0.000	0.000
208	A	316	ASP	-1	-0.798	-0.870	34.022	-0.291	-0.291	0.000	0.000	0.000	0.000
209	A	317	ALA	0	0.004	0.012	30.831	-0.021	-0.021	0.000	0.000	0.000	0.000
210	A	318	ALA	0	-0.009	-0.003	31.164	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	319	TRP	0	-0.046	-0.029	33.301	0.011	0.011	0.000	0.000	0.000	0.000
212	A	320	CYS	0	-0.016	-0.014	28.653	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	321	ALA	0	-0.021	0.002	28.651	-0.026	-0.026	0.000	0.000	0.000	0.000
214	A	322	LEU	0	-0.009	-0.010	29.720	0.000	0.000	0.000	0.000	0.000	0.000
215	A	323	GLU	-1	-0.879	-0.943	30.846	-0.354	-0.354	0.000	0.000	0.000	0.000
216	A	324	THR	0	-0.084	-0.045	25.010	-0.028	-0.028	0.000	0.000	0.000	0.000
217	A	325	ALA	0	-0.014	-0.017	27.327	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	326	LEU	0	-0.013	0.002	29.631	0.015	0.015	0.000	0.000	0.000	0.000
219	A	327	PRO	0	0.033	0.014	28.217	0.021	0.021	0.000	0.000	0.000	0.000
220	A	328	TYR	0	-0.033	-0.020	23.474	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	329	MET	0	-0.041	-0.001	29.573	0.016	0.016	0.000	0.000	0.000	0.000
222	A	330	THR	0	0.018	0.003	31.550	0.005	0.005	0.000	0.000	0.000	0.000
223	A	331	ASP	-1	-0.772	-0.872	34.261	-0.153	-0.153	0.000	0.000	0.000	0.000
224	A	332	GLY	0	-0.027	-0.014	35.746	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	333	ARG	1	0.843	0.943	27.767	0.256	0.256	0.000	0.000	0.000	0.000
226	A	334	GLN	0	0.020	0.013	35.041	0.002	0.002	0.000	0.000	0.000	0.000
227	A	335	LEU	0	0.015	0.001	32.064	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	336	ARG	1	0.814	0.908	35.295	0.163	0.163	0.000	0.000	0.000	0.000
229	A	337	PHE	0	0.029	0.011	33.208	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	338	MET	0	0.008	0.002	36.840	0.013	0.013	0.000	0.000	0.000	0.000
231	A	339	PHE	0	-0.017	-0.025	37.509	-0.011	-0.011	0.000	0.000	0.000	0.000
232	A	340	LEU	0	-0.002	0.001	35.773	0.014	0.014	0.000	0.000	0.000	0.000
233	A	341	PRO	0	0.004	-0.016	40.222	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	342	ASP	-1	-0.879	-0.941	41.563	-0.178	-0.178	0.000	0.000	0.000	0.000
235	A	343	GLY	0	-0.056	-0.034	41.387	0.004	0.004	0.000	0.000	0.000	0.000
236	A	344	GLU	-1	-0.833	-0.869	40.247	-0.126	-0.126	0.000	0.000	0.000	0.000
237	A	345	ASP	-1	-0.810	-0.887	34.689	-0.193	-0.193	0.000	0.000	0.000	0.000
238	A	346	PRO	0	0.006	-0.023	33.527	0.014	0.014	0.000	0.000	0.000	0.000
239	A	347	ASP	-1	-0.731	-0.826	34.373	-0.131	-0.131	0.000	0.000	0.000	0.000
240	A	348	THR	0	-0.038	-0.053	36.398	0.011	0.011	0.000	0.000	0.000	0.000
241	A	349	LEU	0	0.014	0.008	39.471	0.010	0.010	0.000	0.000	0.000	0.000
242	A	350	VAL	0	-0.069	-0.020	37.595	0.009	0.009	0.000	0.000	0.000	0.000
243	A	351	ARG	1	0.728	0.853	36.813	0.118	0.118	0.000	0.000	0.000	0.000
244	A	352	LYS	1	0.766	0.864	42.908	0.134	0.134	0.000	0.000	0.000	0.000
245	A	353	GLU	-1	-0.812	-0.863	44.049	-0.113	-0.113	0.000	0.000	0.000	0.000
246	A	354	GLY	0	0.025	0.012	44.214	0.001	0.001	0.000	0.000	0.000	0.000
247	A	355	LYS	1	0.886	0.941	39.910	0.071	0.071	0.000	0.000	0.000	0.000
248	A	356	GLU	-1	-0.873	-0.954	42.869	-0.078	-0.078	0.000	0.000	0.000	0.000
249	A	357	ALA	0	-0.028	0.007	45.277	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	358	PHE	0	0.061	0.017	36.577	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	359	GLU	-1	-0.816	-0.923	39.807	-0.106	-0.106	0.000	0.000	0.000	0.000
252	A	360	ALA	0	0.027	0.015	41.912	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	361	ARG	1	0.792	0.856	41.940	0.126	0.126	0.000	0.000	0.000	0.000
254	A	362	MET	0	-0.026	-0.011	37.158	-0.009	-0.009	0.000	0.000	0.000	0.000
255	A	363	GLU	-1	-0.995	-0.985	41.000	-0.103	-0.103	0.000	0.000	0.000	0.000
256	A	364	GLN	0	-0.028	-0.013	43.953	0.004	0.004	0.000	0.000	0.000	0.000
257	A	365	ALA	0	-0.042	0.001	39.333	-0.006	-0.006	0.000	0.000	0.000	0.000
258	A	366	MET	0	0.010	0.017	40.718	0.001	0.001	0.000	0.000	0.000	0.000
259	A	367	PRO	0	0.036	0.004	39.806	-0.012	-0.012	0.000	0.000	0.000	0.000
260	A	368	LEU	0	0.030	0.025	35.160	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	369	SER	0	0.024	0.009	38.704	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	370	ALA	0	0.020	0.014	41.819	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	371	PHE	0	-0.001	-0.009	35.755	0.004	0.004	0.000	0.000	0.000	0.000
264	A	372	LEU	0	0.029	0.031	38.114	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	373	PHE	0	0.041	-0.006	40.351	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	374	ASN	0	-0.040	-0.037	43.517	0.007	0.007	0.000	0.000	0.000	0.000
267	A	375	SER	0	-0.014	0.002	40.102	0.000	0.000	0.000	0.000	0.000	0.000
268	A	376	LEU	0	-0.033	-0.008	40.381	-0.004	-0.004	0.000	0.000	0.000	0.000
269	A	377	MET	0	0.003	-0.002	43.605	0.004	0.004	0.000	0.000	0.000	0.000
270	A	378	PRO	0	-0.035	-0.014	44.854	0.005	0.005	0.000	0.000	0.000	0.000
271	A	379	GLN	0	-0.052	-0.023	40.921	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	380	VAL	0	-0.024	-0.010	46.641	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	381	ASP	-1	-0.843	-0.906	49.463	-0.143	-0.143	0.000	0.000	0.000	0.000
274	A	382	LEU	0	-0.013	-0.002	51.310	0.003	0.003	0.000	0.000	0.000	0.000
275	A	383	SER	0	0.024	0.021	54.020	0.003	0.003	0.000	0.000	0.000	0.000
276	A	384	THR	0	-0.011	-0.008	54.841	0.003	0.003	0.000	0.000	0.000	0.000
277	A	385	PRO	0	-0.009	-0.012	55.417	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	386	ASP	-1	-0.848	-0.929	52.675	-0.145	-0.145	0.000	0.000	0.000	0.000
279	A	387	GLY	0	0.016	0.009	50.834	-0.008	-0.008	0.000	0.000	0.000	0.000
280	A	388	ARG	1	0.871	0.924	50.065	0.118	0.118	0.000	0.000	0.000	0.000
281	A	389	ALA	0	0.027	0.015	49.916	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	390	ARG	1	0.904	0.958	43.147	0.198	0.198	0.000	0.000	0.000	0.000
283	A	391	LEU	0	0.020	0.012	45.483	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	392	SER	0	0.020	-0.005	45.145	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	393	THR	0	-0.059	-0.042	42.932	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	394	LEU	0	-0.029	-0.008	40.839	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	395	ALA	0	0.029	0.014	40.219	-0.011	-0.011	0.000	0.000	0.000	0.000
288	A	396	LEU	0	0.020	0.010	40.707	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	397	PRO	0	-0.007	0.005	37.623	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	398	LEU	0	0.001	0.022	35.305	-0.015	-0.015	0.000	0.000	0.000	0.000
291	A	399	ILE	0	-0.001	-0.015	36.507	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	400	SER	0	-0.047	-0.045	37.913	0.008	0.008	0.000	0.000	0.000	0.000
293	A	401	GLN	0	-0.058	-0.028	31.953	-0.021	-0.021	0.000	0.000	0.000	0.000
294	A	402	VAL	0	-0.023	0.006	33.510	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	403	PRO	0	-0.020	0.002	31.964	0.017	0.017	0.000	0.000	0.000	0.000
296	A	404	GLY	0	0.022	0.003	35.070	0.015	0.015	0.000	0.000	0.000	0.000
297	A	405	GLU	-1	-0.828	-0.899	37.343	-0.152	-0.152	0.000	0.000	0.000	0.000
298	A	406	THR	0	-0.048	-0.050	40.858	0.005	0.005	0.000	0.000	0.000	0.000
299	A	407	LEU	0	-0.026	-0.012	37.175	0.003	0.003	0.000	0.000	0.000	0.000
300	A	408	ARG	1	0.794	0.876	38.345	0.184	0.184	0.000	0.000	0.000	0.000
301	A	409	ILE	0	0.035	0.017	41.285	0.001	0.001	0.000	0.000	0.000	0.000
302	A	410	TYR	0	-0.044	-0.036	44.192	0.003	0.003	0.000	0.000	0.000	0.000
303	A	411	LEU	0	-0.006	-0.011	39.283	0.001	0.001	0.000	0.000	0.000	0.000
304	A	412	ARG	1	0.838	0.903	43.850	0.156	0.156	0.000	0.000	0.000	0.000
305	A	413	GLN	0	0.026	0.012	46.139	0.002	0.002	0.000	0.000	0.000	0.000
306	A	414	GLU	-1	-0.866	-0.895	46.109	-0.134	-0.134	0.000	0.000	0.000	0.000
307	A	415	LEU	0	0.022	-0.003	45.167	0.000	0.000	0.000	0.000	0.000	0.000
308	A	416	GLY	0	0.026	0.011	47.837	0.002	0.002	0.000	0.000	0.000	0.000
309	A	417	ASN	0	-0.004	0.002	51.111	0.001	0.001	0.000	0.000	0.000	0.000
310	A	418	LYS	1	0.796	0.887	48.561	0.142	0.142	0.000	0.000	0.000	0.000
311	A	419	LEU	0	-0.032	-0.018	49.470	0.002	0.002	0.000	0.000	0.000	0.000
312	A	420	GLY	0	-0.025	0.004	53.279	0.003	0.003	0.000	0.000	0.000	0.000
313	A	421	ILE	0	-0.074	-0.029	53.148	0.004	0.004	0.000	0.000	0.000	0.000
314	A	422	LEU	0	-0.011	-0.025	54.259	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	423	ASP	-1	-0.829	-0.878	54.465	-0.105	-0.105	0.000	0.000	0.000	0.000
316	A	424	ASP	-1	-0.837	-0.920	48.087	-0.138	-0.138	0.000	0.000	0.000	0.000
317	A	425	SER	0	-0.054	-0.043	50.126	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	426	GLN	0	0.002	0.010	52.138	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	427	LEU	0	-0.103	-0.039	47.247	-0.012	-0.012	0.000	0.000	0.000	0.000

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