FMO DATABASE

FMODB ID: 983V2

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	OptH
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	-4642024.963675
FMO2-HF: Nuclear repulsion	4515540.310996
FMO2-HF: Total energy	-126484.652679
FMO2-MP2: Total energy	-126852.085501

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.
-11.489	-5.54	1.327	-2.582	-4.697	-0.005

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 : 0.062 / q_NPA : 0.021

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	0.055	0.027	3.827	-2.764	-1.088	-0.021	-0.742	-0.913	0.002
4	A	112	GLN	0	0.046	0.022	2.895	1.529	3.382	1.209	-0.830	-2.233	0.003
5	A	113	ARG	1	0.944	0.985	4.171	-0.906	-0.419	-0.001	-0.055	-0.432	0.000
6	A	114	GLN	0	-0.025	-0.014	6.675	-0.694	-0.694	0.000	0.000	0.000	0.000
7	A	115	THR	0	0.021	0.014	8.299	-0.355	-0.355	0.000	0.000	0.000	0.000
8	A	116	LEU	0	0.019	0.007	6.407	-0.331	-0.331	0.000	0.000	0.000	0.000
9	A	117	TYR	0	-0.036	-0.026	10.070	-0.215	-0.215	0.000	0.000	0.000	0.000
10	A	118	GLN	0	0.016	0.021	12.580	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	119	LEU	0	-0.004	0.006	12.853	-0.112	-0.112	0.000	0.000	0.000	0.000
12	A	120	MET	0	-0.001	0.004	13.175	-0.084	-0.084	0.000	0.000	0.000	0.000
13	A	121	ASP	-1	-0.897	-0.947	15.919	0.242	0.242	0.000	0.000	0.000	0.000
14	A	122	GLY	0	0.027	0.021	18.054	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	123	LEU	0	-0.045	-0.038	16.495	-0.045	-0.045	0.000	0.000	0.000	0.000
16	A	124	ASN	0	0.027	0.010	19.915	-0.060	-0.060	0.000	0.000	0.000	0.000
17	A	125	THR	0	0.022	0.024	21.825	-0.028	-0.028	0.000	0.000	0.000	0.000
18	A	126	PHE	0	-0.036	-0.017	23.181	-0.015	-0.015	0.000	0.000	0.000	0.000
19	A	127	TYR	0	0.039	0.021	20.409	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	128	GLN	0	0.048	0.024	25.727	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	129	GLN	0	0.012	0.000	27.156	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	130	SER	0	-0.043	-0.029	27.818	-0.008	-0.008	0.000	0.000	0.000	0.000
23	A	131	LEU	0	-0.020	0.000	30.128	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	132	GLN	0	0.001	0.000	31.849	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	133	GLN	0	0.012	0.020	31.121	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	134	PRO	0	0.033	0.011	35.590	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	135	VAL	0	0.024	0.014	32.746	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	136	ALA	0	0.011	0.023	33.049	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	137	THR	0	-0.026	-0.014	34.897	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	138	SER	0	0.042	0.014	36.860	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	139	ALA	0	0.010	0.014	32.813	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	140	ARG	1	0.888	0.914	34.861	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	141	GLN	0	0.015	0.004	36.756	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	142	TYR	0	-0.036	-0.012	33.361	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	143	LEU	0	0.002	-0.013	32.054	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	144	GLU	-1	-0.858	-0.919	36.210	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	145	LYS	1	0.925	0.980	39.715	0.046	0.046	0.000	0.000	0.000	0.000
38	A	146	ARG	1	0.773	0.877	33.373	0.091	0.091	0.000	0.000	0.000	0.000
39	A	147	GLY	0	0.019	0.019	38.538	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	148	LEU	0	-0.095	-0.044	33.223	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	149	SER	0	0.067	0.029	37.067	0.007	0.007	0.000	0.000	0.000	0.000
42	A	150	HIS	0	0.055	-0.003	34.061	-0.007	-0.007	0.000	0.000	0.000	0.000
43	A	151	GLU	-1	-0.874	-0.941	34.916	0.007	0.007	0.000	0.000	0.000	0.000
44	A	152	VAL	0	-0.018	-0.004	32.501	0.001	0.001	0.000	0.000	0.000	0.000
45	A	153	ILE	0	0.007	-0.002	31.402	-0.005	-0.005	0.000	0.000	0.000	0.000
46	A	154	ALA	0	-0.033	-0.005	30.076	0.003	0.003	0.000	0.000	0.000	0.000
47	A	155	ARG	1	0.866	0.939	29.550	0.060	0.060	0.000	0.000	0.000	0.000
48	A	156	PHE	0	-0.018	-0.022	26.499	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	157	ALA	0	-0.050	-0.017	24.818	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	158	ILE	0	-0.002	0.003	25.706	0.000	0.000	0.000	0.000	0.000	0.000
51	A	159	GLY	0	0.012	-0.007	26.545	0.018	0.018	0.000	0.000	0.000	0.000
52	A	160	PHE	0	-0.078	-0.057	27.476	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	161	ALA	0	0.012	0.006	24.680	0.021	0.021	0.000	0.000	0.000	0.000
54	A	162	PRO	0	0.020	0.017	26.596	-0.015	-0.015	0.000	0.000	0.000	0.000
55	A	163	PRO	0	0.057	0.033	28.516	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	164	GLY	0	0.013	0.014	29.875	0.014	0.014	0.000	0.000	0.000	0.000
57	A	165	TRP	0	-0.010	-0.028	26.297	-0.010	-0.010	0.000	0.000	0.000	0.000
58	A	166	ASP	-1	-0.857	-0.931	24.619	0.095	0.095	0.000	0.000	0.000	0.000
59	A	167	ASN	0	-0.006	0.002	25.444	0.034	0.034	0.000	0.000	0.000	0.000
60	A	168	VAL	0	-0.009	-0.022	19.559	0.028	0.028	0.000	0.000	0.000	0.000
61	A	169	LEU	0	-0.022	-0.007	20.029	0.047	0.047	0.000	0.000	0.000	0.000
62	A	170	LYS	1	0.876	0.941	21.516	-0.111	-0.111	0.000	0.000	0.000	0.000
63	A	171	ARG	1	0.880	0.964	23.103	-0.209	-0.209	0.000	0.000	0.000	0.000
64	A	172	PHE	0	-0.011	-0.020	18.056	0.020	0.020	0.000	0.000	0.000	0.000
65	A	173	GLY	0	0.015	0.007	17.861	0.077	0.077	0.000	0.000	0.000	0.000
66	A	174	GLY	0	-0.011	-0.002	18.973	-0.019	-0.019	0.000	0.000	0.000	0.000
67	A	175	ASN	0	0.017	0.023	17.233	0.009	0.009	0.000	0.000	0.000	0.000
68	A	176	PRO	0	0.051	-0.002	16.728	0.005	0.005	0.000	0.000	0.000	0.000
69	A	177	GLU	-1	-0.854	-0.920	12.147	1.247	1.247	0.000	0.000	0.000	0.000
70	A	178	ASN	0	-0.043	-0.009	12.838	0.187	0.187	0.000	0.000	0.000	0.000
71	A	179	ARG	1	0.918	0.954	14.631	-0.285	-0.285	0.000	0.000	0.000	0.000
72	A	180	GLN	0	-0.030	-0.015	9.843	-0.201	-0.201	0.000	0.000	0.000	0.000
73	A	181	SER	0	0.015	-0.008	9.778	0.030	0.030	0.000	0.000	0.000	0.000
74	A	182	LEU	0	0.005	0.004	10.859	-0.143	-0.143	0.000	0.000	0.000	0.000
75	A	183	ILE	0	-0.058	-0.038	11.599	-0.154	-0.154	0.000	0.000	0.000	0.000
76	A	184	ASP	-1	-0.853	-0.917	7.282	1.128	1.128	0.000	0.000	0.000	0.000
77	A	185	ALA	0	-0.071	-0.035	8.775	-0.339	-0.339	0.000	0.000	0.000	0.000
78	A	186	GLY	0	0.027	0.020	11.104	-0.134	-0.134	0.000	0.000	0.000	0.000
79	A	187	MET	0	-0.020	0.003	12.931	-0.050	-0.050	0.000	0.000	0.000	0.000
80	A	188	LEU	0	-0.010	0.000	15.516	0.022	0.022	0.000	0.000	0.000	0.000
81	A	189	VAL	0	-0.045	-0.019	16.254	-0.065	-0.065	0.000	0.000	0.000	0.000
82	A	190	THR	0	0.001	-0.026	16.902	0.076	0.076	0.000	0.000	0.000	0.000
83	A	191	ASN	0	-0.062	0.010	19.365	-0.040	-0.040	0.000	0.000	0.000	0.000
84	A	192	ASP	-1	-0.788	-0.877	22.622	-0.042	-0.042	0.000	0.000	0.000	0.000
85	A	193	GLN	0	-0.040	-0.060	24.520	0.023	0.023	0.000	0.000	0.000	0.000
86	A	194	GLY	0	0.022	0.021	27.034	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	195	ARG	1	0.847	0.917	23.594	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	196	SER	0	0.052	-0.001	19.490	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	197	TYR	0	-0.020	0.008	21.283	0.011	0.011	0.000	0.000	0.000	0.000
90	A	198	ASP	-1	-0.726	-0.852	20.826	0.075	0.075	0.000	0.000	0.000	0.000
91	A	199	ARG	1	0.831	0.902	15.419	0.264	0.264	0.000	0.000	0.000	0.000
92	A	200	PHE	0	-0.033	-0.034	18.007	-0.024	-0.024	0.000	0.000	0.000	0.000
93	A	201	ARG	1	0.894	0.944	22.877	0.094	0.094	0.000	0.000	0.000	0.000
94	A	202	GLU	-1	-0.923	-0.964	26.506	-0.044	-0.044	0.000	0.000	0.000	0.000
95	A	203	ARG	1	0.815	0.917	24.624	0.117	0.117	0.000	0.000	0.000	0.000
96	A	204	VAL	0	0.018	0.010	27.471	0.017	0.017	0.000	0.000	0.000	0.000
97	A	205	MET	0	-0.069	-0.023	21.160	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	206	PHE	0	0.048	0.004	23.768	0.017	0.017	0.000	0.000	0.000	0.000
99	A	207	PRO	0	0.025	0.023	20.428	-0.040	-0.040	0.000	0.000	0.000	0.000
100	A	208	ILE	0	0.004	0.007	17.607	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	209	ARG	1	0.835	0.909	17.600	0.017	0.017	0.000	0.000	0.000	0.000
102	A	210	ASP	-1	-0.724	-0.843	15.104	-0.128	-0.128	0.000	0.000	0.000	0.000
103	A	211	LYS	1	1.002	0.980	17.776	0.184	0.184	0.000	0.000	0.000	0.000
104	A	212	ARG	1	0.872	0.926	14.667	-0.094	-0.094	0.000	0.000	0.000	0.000
105	A	213	GLY	0	0.073	0.032	19.459	0.052	0.052	0.000	0.000	0.000	0.000
106	A	214	ARG	1	0.782	0.880	12.780	-0.044	-0.044	0.000	0.000	0.000	0.000
107	A	215	VAL	0	0.036	0.018	16.666	-0.087	-0.087	0.000	0.000	0.000	0.000
108	A	216	ILE	0	-0.039	-0.033	12.581	0.055	0.055	0.000	0.000	0.000	0.000
109	A	217	GLY	0	0.026	0.014	12.895	-0.118	-0.118	0.000	0.000	0.000	0.000
110	A	218	PHE	0	0.007	-0.007	15.475	0.071	0.071	0.000	0.000	0.000	0.000
111	A	219	GLY	0	0.052	0.038	18.955	-0.062	-0.062	0.000	0.000	0.000	0.000
112	A	220	GLY	0	0.019	-0.003	21.740	0.038	0.038	0.000	0.000	0.000	0.000
113	A	221	ARG	1	0.837	0.936	24.445	0.084	0.084	0.000	0.000	0.000	0.000
114	A	222	VAL	0	0.030	0.045	27.991	0.017	0.017	0.000	0.000	0.000	0.000
115	A	223	LEU	0	0.026	-0.001	30.537	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	224	GLY	0	-0.042	-0.030	33.814	0.004	0.004	0.000	0.000	0.000	0.000
117	A	225	ASN	0	-0.031	-0.020	34.893	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	226	ASP	-1	-0.888	-0.917	31.491	-0.096	-0.096	0.000	0.000	0.000	0.000
119	A	227	THR	0	-0.016	0.000	30.911	-0.014	-0.014	0.000	0.000	0.000	0.000
120	A	228	PRO	0	0.043	0.012	25.585	0.006	0.006	0.000	0.000	0.000	0.000
121	A	229	LYS	1	0.981	0.988	27.961	0.147	0.147	0.000	0.000	0.000	0.000
122	A	230	TYR	0	0.053	0.002	25.381	0.019	0.019	0.000	0.000	0.000	0.000
123	A	231	LEU	0	-0.018	0.006	21.123	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	232	ASN	0	0.065	0.044	18.772	0.045	0.045	0.000	0.000	0.000	0.000
125	A	233	SER	0	0.029	0.018	14.680	0.007	0.007	0.000	0.000	0.000	0.000
126	A	234	PRO	0	-0.070	-0.018	12.506	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	235	GLU	-1	-0.825	-0.924	10.550	-1.177	-1.177	0.000	0.000	0.000	0.000
128	A	236	THR	0	-0.010	-0.005	7.265	0.097	0.097	0.000	0.000	0.000	0.000
129	A	237	ASP	-1	-0.860	-0.929	3.036	-10.224	-8.295	0.141	-0.955	-1.116	-0.010
130	A	238	ILE	0	-0.115	-0.065	5.171	0.171	0.175	-0.001	0.000	-0.003	0.000
131	A	239	PHE	0	-0.030	-0.018	8.390	0.246	0.246	0.000	0.000	0.000	0.000
132	A	240	HIS	0	0.031	0.027	6.983	0.342	0.342	0.000	0.000	0.000	0.000
133	A	241	LYS	1	0.964	0.990	11.903	0.819	0.819	0.000	0.000	0.000	0.000
134	A	242	GLY	0	-0.002	0.006	14.964	0.104	0.104	0.000	0.000	0.000	0.000
135	A	243	ARG	1	0.936	0.962	9.903	1.524	1.524	0.000	0.000	0.000	0.000
136	A	244	GLN	0	-0.019	-0.020	13.489	0.137	0.137	0.000	0.000	0.000	0.000
137	A	245	LEU	0	0.021	0.016	17.648	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	246	TYR	0	-0.004	0.000	21.230	0.030	0.030	0.000	0.000	0.000	0.000
139	A	247	GLY	0	0.084	0.035	22.401	0.004	0.004	0.000	0.000	0.000	0.000
140	A	248	LEU	0	-0.006	0.000	21.885	0.016	0.016	0.000	0.000	0.000	0.000
141	A	249	TYR	0	-0.040	0.009	21.772	0.029	0.029	0.000	0.000	0.000	0.000
142	A	250	GLU	-1	-0.788	-0.915	23.743	-0.081	-0.081	0.000	0.000	0.000	0.000
143	A	251	ALA	0	-0.003	0.012	26.968	0.014	0.014	0.000	0.000	0.000	0.000
144	A	252	GLN	0	-0.047	-0.045	24.196	0.006	0.006	0.000	0.000	0.000	0.000
145	A	253	GLN	0	-0.075	-0.020	25.725	0.038	0.038	0.000	0.000	0.000	0.000
146	A	254	ASP	-1	-0.836	-0.888	29.247	-0.032	-0.032	0.000	0.000	0.000	0.000
147	A	255	ASN	0	0.009	-0.003	31.897	0.010	0.010	0.000	0.000	0.000	0.000
148	A	256	ALA	0	0.001	0.008	29.264	-0.013	-0.013	0.000	0.000	0.000	0.000
149	A	257	GLU	-1	-0.976	-0.988	29.169	-0.078	-0.078	0.000	0.000	0.000	0.000
150	A	258	PRO	0	-0.036	0.003	30.059	0.005	0.005	0.000	0.000	0.000	0.000
151	A	259	ASN	0	0.003	-0.017	33.036	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	260	ARG	1	0.875	0.937	33.838	0.095	0.095	0.000	0.000	0.000	0.000
153	A	261	LEU	0	-0.013	0.008	27.403	0.005	0.005	0.000	0.000	0.000	0.000
154	A	262	LEU	0	-0.007	0.002	31.539	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	263	VAL	0	0.006	-0.007	27.123	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	264	VAL	0	-0.009	-0.015	29.046	0.007	0.007	0.000	0.000	0.000	0.000
157	A	265	GLU	-1	-0.889	-0.935	27.792	-0.293	-0.293	0.000	0.000	0.000	0.000
158	A	266	GLY	0	0.020	0.006	26.666	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	267	TYR	0	-0.072	-0.079	21.231	0.011	0.011	0.000	0.000	0.000	0.000
160	A	268	MET	0	-0.033	-0.025	26.986	0.017	0.017	0.000	0.000	0.000	0.000
161	A	269	ASP	-1	-0.746	-0.869	30.424	-0.150	-0.150	0.000	0.000	0.000	0.000
162	A	270	VAL	0	-0.021	-0.001	27.164	0.010	0.010	0.000	0.000	0.000	0.000
163	A	271	VAL	0	-0.066	-0.033	28.853	0.013	0.013	0.000	0.000	0.000	0.000
164	A	272	ALA	0	0.023	0.009	31.414	0.012	0.012	0.000	0.000	0.000	0.000
165	A	273	LEU	0	0.017	0.008	33.412	0.008	0.008	0.000	0.000	0.000	0.000
166	A	274	ALA	0	0.008	0.001	32.330	0.009	0.009	0.000	0.000	0.000	0.000
167	A	275	GLN	0	0.010	0.037	34.457	0.011	0.011	0.000	0.000	0.000	0.000
168	A	276	TYR	0	-0.028	-0.016	36.987	0.010	0.010	0.000	0.000	0.000	0.000
169	A	277	GLY	0	0.007	-0.002	37.940	0.001	0.001	0.000	0.000	0.000	0.000
170	A	278	ILE	0	-0.027	-0.006	35.171	0.000	0.000	0.000	0.000	0.000	0.000
171	A	279	ASN	0	-0.073	-0.053	33.392	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	280	TYR	0	0.023	0.000	31.338	0.002	0.002	0.000	0.000	0.000	0.000
173	A	281	ALA	0	0.016	0.015	30.788	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	282	VAL	0	-0.045	-0.024	25.313	0.002	0.002	0.000	0.000	0.000	0.000
175	A	283	ALA	0	0.054	0.034	25.075	0.003	0.003	0.000	0.000	0.000	0.000
176	A	284	SER	0	-0.009	-0.014	22.276	-0.022	-0.022	0.000	0.000	0.000	0.000
177	A	285	LEU	0	-0.012	0.001	17.967	0.013	0.013	0.000	0.000	0.000	0.000
178	A	286	GLY	0	-0.041	-0.028	19.227	0.001	0.001	0.000	0.000	0.000	0.000
179	A	287	THR	0	0.014	0.000	19.917	0.027	0.027	0.000	0.000	0.000	0.000
180	A	288	SER	0	-0.002	0.008	21.904	0.029	0.029	0.000	0.000	0.000	0.000
181	A	289	THR	0	0.021	0.010	22.093	-0.039	-0.039	0.000	0.000	0.000	0.000
182	A	290	THR	0	0.018	0.012	18.765	0.016	0.016	0.000	0.000	0.000	0.000
183	A	291	ALA	0	0.119	0.033	20.957	0.039	0.039	0.000	0.000	0.000	0.000
184	A	292	ASP	-1	-0.978	-0.984	16.918	-0.835	-0.835	0.000	0.000	0.000	0.000
185	A	293	HIS	0	0.021	0.022	19.201	0.060	0.060	0.000	0.000	0.000	0.000
186	A	294	ILE	0	0.007	0.021	21.544	0.049	0.049	0.000	0.000	0.000	0.000
187	A	295	GLN	0	-0.038	-0.033	20.411	0.049	0.049	0.000	0.000	0.000	0.000
188	A	296	LEU	0	-0.072	-0.035	18.400	0.037	0.037	0.000	0.000	0.000	0.000
189	A	297	LEU	0	0.002	0.002	22.059	0.042	0.042	0.000	0.000	0.000	0.000
190	A	298	PHE	0	-0.002	-0.016	25.610	0.027	0.027	0.000	0.000	0.000	0.000
191	A	299	ARG	1	0.858	0.949	21.007	0.357	0.357	0.000	0.000	0.000	0.000
192	A	300	ALA	0	-0.049	-0.015	25.472	0.024	0.024	0.000	0.000	0.000	0.000
193	A	301	THR	0	0.014	0.007	27.078	0.022	0.022	0.000	0.000	0.000	0.000
194	A	302	ASN	0	0.049	0.019	30.118	-0.025	-0.025	0.000	0.000	0.000	0.000
195	A	303	ASN	0	-0.012	-0.010	32.881	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	304	VAL	0	0.047	0.035	29.545	0.004	0.004	0.000	0.000	0.000	0.000
197	A	305	ILE	0	-0.021	-0.001	32.505	0.003	0.003	0.000	0.000	0.000	0.000
198	A	306	CYS	0	-0.023	-0.003	30.931	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	307	CYS	0	-0.034	-0.015	32.407	0.013	0.013	0.000	0.000	0.000	0.000
200	A	308	TYR	0	0.050	0.022	29.721	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	309	ASP	-1	-0.817	-0.904	34.657	-0.161	-0.161	0.000	0.000	0.000	0.000
202	A	310	GLY	0	-0.033	-0.026	37.124	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	311	ASP	-1	-0.764	-0.880	37.766	-0.175	-0.175	0.000	0.000	0.000	0.000
204	A	312	ARG	1	0.873	0.942	38.247	0.184	0.184	0.000	0.000	0.000	0.000
205	A	313	ALA	0	0.052	0.043	34.496	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	314	GLY	0	0.021	0.014	33.967	-0.017	-0.017	0.000	0.000	0.000	0.000
207	A	315	ARG	1	0.841	0.896	34.409	0.146	0.146	0.000	0.000	0.000	0.000
208	A	316	ASP	-1	-0.850	-0.925	33.988	-0.221	-0.221	0.000	0.000	0.000	0.000
209	A	317	ALA	0	-0.015	-0.001	30.162	-0.018	-0.018	0.000	0.000	0.000	0.000
210	A	318	ALA	0	-0.022	-0.011	30.705	-0.014	-0.014	0.000	0.000	0.000	0.000
211	A	319	TRP	0	-0.039	-0.013	32.746	0.004	0.004	0.000	0.000	0.000	0.000
212	A	320	CYS	0	0.003	0.000	28.379	-0.012	-0.012	0.000	0.000	0.000	0.000
213	A	321	ALA	0	-0.034	-0.010	28.200	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	322	LEU	0	0.000	-0.012	29.279	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	323	GLU	-1	-0.926	-0.971	30.190	-0.300	-0.300	0.000	0.000	0.000	0.000
216	A	324	THR	0	-0.075	-0.030	24.516	-0.025	-0.025	0.000	0.000	0.000	0.000
217	A	325	ALA	0	-0.025	-0.026	26.752	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	326	LEU	0	-0.010	0.004	28.803	0.010	0.010	0.000	0.000	0.000	0.000
219	A	327	PRO	0	0.047	0.023	27.428	0.017	0.017	0.000	0.000	0.000	0.000
220	A	328	TYR	0	-0.056	-0.031	22.772	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	329	MET	0	-0.025	0.019	28.735	0.011	0.011	0.000	0.000	0.000	0.000
222	A	330	THR	0	0.046	0.009	30.870	0.005	0.005	0.000	0.000	0.000	0.000
223	A	331	ASP	-1	-0.860	-0.946	33.368	-0.141	-0.141	0.000	0.000	0.000	0.000
224	A	332	GLY	0	-0.040	-0.022	35.054	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	333	ARG	1	0.843	0.925	27.093	0.244	0.244	0.000	0.000	0.000	0.000
226	A	334	GLN	0	-0.022	-0.011	34.185	0.004	0.004	0.000	0.000	0.000	0.000
227	A	335	LEU	0	0.005	-0.007	31.204	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	336	ARG	1	0.895	0.949	34.453	0.136	0.136	0.000	0.000	0.000	0.000
229	A	337	PHE	0	0.010	-0.002	32.699	-0.012	-0.012	0.000	0.000	0.000	0.000
230	A	338	MET	0	0.012	0.012	36.493	0.010	0.010	0.000	0.000	0.000	0.000
231	A	339	PHE	0	-0.017	-0.022	36.791	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	340	LEU	0	-0.006	-0.003	36.243	0.011	0.011	0.000	0.000	0.000	0.000
233	A	341	PRO	0	-0.011	-0.022	40.114	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	342	ASP	-1	-0.887	-0.943	41.241	-0.136	-0.136	0.000	0.000	0.000	0.000
235	A	343	GLY	0	-0.042	-0.022	40.608	0.007	0.007	0.000	0.000	0.000	0.000
236	A	344	GLU	-1	-0.884	-0.927	40.078	-0.092	-0.092	0.000	0.000	0.000	0.000
237	A	345	ASP	-1	-0.776	-0.881	34.777	-0.138	-0.138	0.000	0.000	0.000	0.000
238	A	346	PRO	0	-0.028	-0.033	33.782	0.011	0.011	0.000	0.000	0.000	0.000
239	A	347	ASP	-1	-0.821	-0.905	34.641	-0.087	-0.087	0.000	0.000	0.000	0.000
240	A	348	THR	0	-0.069	-0.057	36.563	0.009	0.009	0.000	0.000	0.000	0.000
241	A	349	LEU	0	0.012	-0.006	39.708	0.008	0.008	0.000	0.000	0.000	0.000
242	A	350	VAL	0	-0.076	-0.017	37.941	0.007	0.007	0.000	0.000	0.000	0.000
243	A	351	ARG	1	0.774	0.886	37.163	0.083	0.083	0.000	0.000	0.000	0.000
244	A	352	LYS	1	0.823	0.916	42.998	0.090	0.090	0.000	0.000	0.000	0.000
245	A	353	GLU	-1	-0.838	-0.901	44.584	-0.082	-0.082	0.000	0.000	0.000	0.000
246	A	354	GLY	0	0.035	0.010	44.729	0.001	0.001	0.000	0.000	0.000	0.000
247	A	355	LYS	1	0.960	0.980	40.941	0.053	0.053	0.000	0.000	0.000	0.000
248	A	356	GLU	-1	-0.904	-0.956	43.047	-0.063	-0.063	0.000	0.000	0.000	0.000
249	A	357	ALA	0	-0.002	0.015	45.581	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	358	PHE	0	0.061	0.025	36.854	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	359	GLU	-1	-0.928	-1.001	41.170	-0.085	-0.085	0.000	0.000	0.000	0.000
252	A	360	ALA	0	0.008	0.000	42.199	-0.004	-0.004	0.000	0.000	0.000	0.000
253	A	361	ARG	1	0.844	0.908	42.264	0.095	0.095	0.000	0.000	0.000	0.000
254	A	362	MET	0	-0.050	-0.020	37.707	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	363	GLU	-1	-1.013	-0.981	41.226	-0.087	-0.087	0.000	0.000	0.000	0.000
256	A	364	GLN	0	-0.012	-0.008	43.985	0.003	0.003	0.000	0.000	0.000	0.000
257	A	365	ALA	0	-0.082	-0.026	38.965	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	366	MET	0	-0.017	-0.006	40.077	0.002	0.002	0.000	0.000	0.000	0.000
259	A	367	PRO	0	0.037	0.011	39.256	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	368	LEU	0	0.050	0.030	34.410	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	369	SER	0	0.008	-0.005	38.218	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	370	ALA	0	0.009	0.009	41.330	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	371	PHE	0	0.018	-0.010	35.471	0.003	0.003	0.000	0.000	0.000	0.000
264	A	372	LEU	0	0.022	0.028	37.499	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	373	PHE	0	0.042	-0.003	39.796	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	374	ASN	0	-0.041	-0.031	42.961	0.006	0.006	0.000	0.000	0.000	0.000
267	A	375	SER	0	-0.026	0.000	39.647	0.001	0.001	0.000	0.000	0.000	0.000
268	A	376	LEU	0	-0.009	-0.012	39.891	0.000	0.000	0.000	0.000	0.000	0.000
269	A	377	MET	0	-0.032	-0.011	43.024	0.003	0.003	0.000	0.000	0.000	0.000
270	A	378	PRO	0	-0.023	-0.011	44.427	0.004	0.004	0.000	0.000	0.000	0.000
271	A	379	GLN	0	-0.047	-0.017	40.151	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	380	VAL	0	-0.080	-0.025	45.891	0.000	0.000	0.000	0.000	0.000	0.000
273	A	381	ASP	-1	-0.823	-0.901	48.528	-0.115	-0.115	0.000	0.000	0.000	0.000
274	A	382	LEU	0	-0.004	-0.030	50.315	0.001	0.001	0.000	0.000	0.000	0.000
275	A	383	SER	0	-0.026	-0.003	53.710	0.003	0.003	0.000	0.000	0.000	0.000
276	A	384	THR	0	0.004	0.003	54.746	0.002	0.002	0.000	0.000	0.000	0.000
277	A	385	PRO	0	0.006	-0.014	54.601	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	386	ASP	-1	-0.845	-0.916	51.897	-0.121	-0.121	0.000	0.000	0.000	0.000
279	A	387	GLY	0	-0.010	-0.002	50.341	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	388	ARG	1	0.944	0.965	49.680	0.098	0.098	0.000	0.000	0.000	0.000
281	A	389	ALA	0	0.014	0.006	49.452	-0.004	-0.004	0.000	0.000	0.000	0.000
282	A	390	ARG	1	0.950	0.981	42.337	0.161	0.161	0.000	0.000	0.000	0.000
283	A	391	LEU	0	0.046	0.023	44.727	-0.008	-0.008	0.000	0.000	0.000	0.000
284	A	392	SER	0	0.018	0.006	44.506	-0.005	-0.005	0.000	0.000	0.000	0.000
285	A	393	THR	0	-0.060	-0.026	42.360	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	394	LEU	0	-0.043	-0.021	40.310	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	395	ALA	0	0.039	0.022	39.644	-0.010	-0.010	0.000	0.000	0.000	0.000
288	A	396	LEU	0	0.038	0.025	40.054	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	397	PRO	0	0.029	0.073	37.065	-0.005	-0.005	0.000	0.000	0.000	0.000
290	A	398	LEU	0	0.024	0.017	34.683	-0.014	-0.014	0.000	0.000	0.000	0.000
291	A	399	ILE	0	-0.001	-0.003	35.937	-0.005	-0.005	0.000	0.000	0.000	0.000
292	A	400	SER	0	-0.118	-0.139	36.630	0.004	0.004	0.000	0.000	0.000	0.000
293	A	401	GLN	0	-0.066	-0.022	31.381	-0.022	-0.022	0.000	0.000	0.000	0.000
294	A	402	VAL	0	-0.034	0.004	32.623	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	403	PRO	0	-0.028	-0.005	31.400	0.014	0.014	0.000	0.000	0.000	0.000
296	A	404	GLY	0	0.021	0.000	34.478	0.012	0.012	0.000	0.000	0.000	0.000
297	A	405	GLU	-1	-0.924	-0.955	36.620	-0.126	-0.126	0.000	0.000	0.000	0.000
298	A	406	THR	0	0.039	0.013	40.145	0.005	0.005	0.000	0.000	0.000	0.000
299	A	407	LEU	0	-0.019	-0.007	36.361	0.003	0.003	0.000	0.000	0.000	0.000
300	A	408	ARG	1	0.933	0.966	37.205	0.173	0.173	0.000	0.000	0.000	0.000
301	A	409	ILE	0	0.026	0.017	40.532	0.001	0.001	0.000	0.000	0.000	0.000
302	A	410	TYR	0	0.009	0.006	43.318	0.002	0.002	0.000	0.000	0.000	0.000
303	A	411	LEU	0	-0.025	-0.012	38.587	0.002	0.002	0.000	0.000	0.000	0.000
304	A	412	ARG	1	0.925	0.966	43.184	0.144	0.144	0.000	0.000	0.000	0.000
305	A	413	GLN	0	0.040	0.026	45.305	0.002	0.002	0.000	0.000	0.000	0.000
306	A	414	GLU	-1	-0.914	-0.954	45.785	-0.111	-0.111	0.000	0.000	0.000	0.000
307	A	415	LEU	0	-0.030	-0.025	44.473	0.000	0.000	0.000	0.000	0.000	0.000
308	A	416	GLY	0	0.031	0.013	47.264	0.003	0.003	0.000	0.000	0.000	0.000
309	A	417	ASN	0	-0.027	-0.022	50.533	0.002	0.002	0.000	0.000	0.000	0.000
310	A	418	LYS	1	0.891	0.951	47.666	0.123	0.123	0.000	0.000	0.000	0.000
311	A	419	LEU	0	-0.072	-0.033	49.228	0.002	0.002	0.000	0.000	0.000	0.000
312	A	420	GLY	0	-0.034	-0.003	52.789	0.003	0.003	0.000	0.000	0.000	0.000
313	A	421	ILE	0	-0.070	-0.027	52.819	0.004	0.004	0.000	0.000	0.000	0.000
314	A	422	LEU	0	-0.009	-0.027	53.415	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	423	ASP	-1	-0.850	-0.925	53.613	-0.094	-0.094	0.000	0.000	0.000	0.000
316	A	424	ASP	-1	-0.918	-0.970	47.762	-0.119	-0.119	0.000	0.000	0.000	0.000
317	A	425	SER	0	-0.037	-0.017	49.162	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	426	GLN	0	-0.044	-0.015	51.446	0.000	0.000	0.000	0.000	0.000	0.000
319	A	427	LEU	0	-0.070	-0.017	46.884	-0.005	-0.005	0.000	0.000	0.000	0.000

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