FMO DATABASE

FMODB ID: 492RN

Calculation Name: 3T15-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3T15

Chain ID: A

ChEMBL ID:

UniProt ID: Q40460

Base Structure: X-ray

Registration Date: 2023-09-20

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	268
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3338861.463038
FMO2-HF: Nuclear repulsion	3231574.637008
FMO2-HF: Total energy	-107286.82603
FMO2-MP2: Total energy	-107595.294739

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:68:ASN)

Summations of interaction energy for fragment #1(A:68: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.
-7.238	-4.007	0.003	-1.668	-1.566	-0.003

Interaction energy analysis for fragmet #1(A:68:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.002

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	70	ASP	-1	-0.822	-0.907	3.790	-4.176	-2.310	-0.019	-0.938	-0.909	0.002
4	A	71	ASN	0	0.009	-0.009	5.429	0.341	0.341	0.000	0.000	0.000	0.000
5	A	72	LYS	1	0.936	0.974	7.356	1.013	1.013	0.000	0.000	0.000	0.000
6	A	73	LEU	0	0.013	-0.004	10.770	0.074	0.074	0.000	0.000	0.000	0.000
7	A	74	ASP	-1	-0.732	-0.832	13.803	-0.188	-0.188	0.000	0.000	0.000	0.000
8	A	75	GLY	0	-0.006	-0.008	16.619	0.013	0.013	0.000	0.000	0.000	0.000
9	A	76	PHE	0	-0.009	-0.016	15.352	-0.010	-0.010	0.000	0.000	0.000	0.000
10	A	77	TYR	0	-0.087	-0.025	9.290	-0.131	-0.131	0.000	0.000	0.000	0.000
11	A	78	ILE	0	0.019	0.016	8.958	0.121	0.121	0.000	0.000	0.000	0.000
12	A	79	ALA	0	0.042	0.009	8.137	-0.288	-0.288	0.000	0.000	0.000	0.000
13	A	80	PRO	0	0.009	0.013	3.543	-0.060	0.061	0.002	-0.028	-0.095	0.000
14	A	81	ALA	0	0.036	0.024	5.292	-0.071	-0.071	0.000	0.000	0.000	0.000
15	A	82	PHE	0	-0.014	-0.018	7.468	0.092	0.092	0.000	0.000	0.000	0.000
16	A	83	MET	0	0.009	-0.001	6.223	0.056	0.056	0.000	0.000	0.000	0.000
17	A	84	ASP	-1	-0.878	-0.924	3.491	-4.351	-3.107	0.020	-0.702	-0.562	-0.005
18	A	85	LYS	1	0.775	0.873	6.344	0.440	0.440	0.000	0.000	0.000	0.000
19	A	86	LEU	0	-0.010	-0.008	9.881	0.141	0.141	0.000	0.000	0.000	0.000
20	A	87	VAL	0	0.059	0.017	8.181	0.136	0.136	0.000	0.000	0.000	0.000
21	A	88	VAL	0	0.027	0.005	7.748	0.201	0.201	0.000	0.000	0.000	0.000
22	A	89	HIS	0	-0.077	-0.035	10.525	0.088	0.088	0.000	0.000	0.000	0.000
23	A	90	ILE	0	0.022	0.009	13.298	0.044	0.044	0.000	0.000	0.000	0.000
24	A	91	THR	0	0.015	0.000	11.250	0.066	0.066	0.000	0.000	0.000	0.000
25	A	92	LYS	1	0.916	0.974	13.562	-0.122	-0.122	0.000	0.000	0.000	0.000
26	A	93	ASN	0	-0.063	-0.042	15.591	0.005	0.005	0.000	0.000	0.000	0.000
27	A	94	PHE	0	0.001	0.008	17.113	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	95	LEU	0	0.002	0.023	14.526	0.002	0.002	0.000	0.000	0.000	0.000
29	A	96	LYS	1	0.908	0.947	19.004	-0.268	-0.268	0.000	0.000	0.000	0.000
30	A	97	LEU	0	0.031	0.015	15.940	0.022	0.022	0.000	0.000	0.000	0.000
31	A	98	PRO	0	0.014	0.006	19.361	-0.034	-0.034	0.000	0.000	0.000	0.000
32	A	99	ASN	0	-0.020	-0.019	21.308	0.001	0.001	0.000	0.000	0.000	0.000
33	A	100	ILE	0	0.048	0.030	17.547	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	101	LYS	1	0.892	0.950	21.718	-0.091	-0.091	0.000	0.000	0.000	0.000
35	A	102	VAL	0	0.020	0.008	18.069	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	103	PRO	0	-0.027	-0.002	18.272	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	104	LEU	0	0.059	0.023	19.658	0.007	0.007	0.000	0.000	0.000	0.000
38	A	105	ILE	0	0.001	0.001	20.701	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	106	LEU	0	-0.019	-0.006	15.153	0.003	0.003	0.000	0.000	0.000	0.000
40	A	107	GLY	0	0.037	0.015	18.812	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	108	ILE	0	0.001	-0.023	15.486	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	109	TRP	0	-0.011	-0.019	18.791	0.009	0.009	0.000	0.000	0.000	0.000
43	A	110	GLY	0	0.015	0.009	18.972	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	111	GLY	0	0.005	-0.008	17.947	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	112	LYS	1	0.926	0.965	18.641	0.119	0.119	0.000	0.000	0.000	0.000
46	A	113	GLY	0	0.026	0.028	21.368	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	114	GLN	0	0.026	0.000	17.071	-0.031	-0.031	0.000	0.000	0.000	0.000
48	A	115	GLY	0	0.079	0.052	18.314	0.021	0.021	0.000	0.000	0.000	0.000
49	A	116	LYS	1	0.808	0.889	17.096	0.115	0.115	0.000	0.000	0.000	0.000
50	A	117	SER	0	0.038	-0.006	17.468	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	118	PHE	0	0.046	0.030	17.781	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	119	GLN	0	-0.010	-0.003	12.448	-0.112	-0.112	0.000	0.000	0.000	0.000
53	A	120	CYS	0	-0.069	-0.013	14.198	-0.041	-0.041	0.000	0.000	0.000	0.000
54	A	121	GLU	-1	-0.873	-0.934	15.894	-0.168	-0.168	0.000	0.000	0.000	0.000
55	A	122	LEU	0	-0.026	-0.011	13.386	0.015	0.015	0.000	0.000	0.000	0.000
56	A	123	VAL	0	-0.012	-0.007	10.570	-0.008	-0.008	0.000	0.000	0.000	0.000
57	A	124	PHE	0	0.008	-0.021	13.020	0.050	0.050	0.000	0.000	0.000	0.000
58	A	125	ARG	1	0.893	0.927	16.239	0.236	0.236	0.000	0.000	0.000	0.000
59	A	126	LYS	1	0.781	0.888	9.703	0.557	0.557	0.000	0.000	0.000	0.000
60	A	127	MET	0	-0.067	-0.031	12.621	0.100	0.100	0.000	0.000	0.000	0.000
61	A	128	GLY	0	-0.030	-0.001	14.933	0.057	0.057	0.000	0.000	0.000	0.000
62	A	129	ILE	0	-0.065	-0.039	16.495	0.027	0.027	0.000	0.000	0.000	0.000
63	A	130	ASN	0	0.007	-0.003	19.543	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	131	PRO	0	-0.021	-0.009	20.658	0.015	0.015	0.000	0.000	0.000	0.000
65	A	132	ILE	0	0.004	0.009	22.620	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	133	MET	0	0.000	0.002	23.743	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	134	MET	0	0.018	0.007	26.357	0.013	0.013	0.000	0.000	0.000	0.000
68	A	135	SER	0	-0.025	-0.009	27.634	-0.011	-0.011	0.000	0.000	0.000	0.000
69	A	136	ALA	0	0.073	0.026	29.865	0.007	0.007	0.000	0.000	0.000	0.000
70	A	137	GLY	0	0.004	-0.001	31.314	0.005	0.005	0.000	0.000	0.000	0.000
71	A	138	GLU	-1	-0.796	-0.888	31.886	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	139	LEU	0	-0.022	-0.014	30.249	0.005	0.005	0.000	0.000	0.000	0.000
73	A	140	GLU	-1	-0.915	-0.929	34.506	-0.022	-0.022	0.000	0.000	0.000	0.000
74	A	141	SER	0	0.015	0.008	37.349	0.003	0.003	0.000	0.000	0.000	0.000
75	A	142	GLY	0	-0.065	-0.063	37.674	0.002	0.002	0.000	0.000	0.000	0.000
76	A	143	ASN	0	0.008	-0.010	38.823	0.000	0.000	0.000	0.000	0.000	0.000
77	A	144	ALA	0	0.025	-0.047	41.955	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	145	GLY	0	-0.026	0.020	42.218	0.002	0.002	0.000	0.000	0.000	0.000
79	A	146	GLU	-1	-0.873	-0.917	37.031	0.000	0.000	0.000	0.000	0.000	0.000
80	A	147	PRO	0	-0.017	0.004	36.197	0.002	0.002	0.000	0.000	0.000	0.000
81	A	148	ALA	0	0.003	-0.003	35.237	0.001	0.001	0.000	0.000	0.000	0.000
82	A	149	LYN	0	0.013	0.022	35.504	0.002	0.002	0.000	0.000	0.000	0.000
83	A	150	LEU	0	0.005	0.011	33.876	0.005	0.005	0.000	0.000	0.000	0.000
84	A	151	ILE	0	0.045	0.027	30.006	0.001	0.001	0.000	0.000	0.000	0.000
85	A	152	ARG	1	0.893	0.954	31.369	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	153	GLN	0	0.014	-0.008	32.757	0.003	0.003	0.000	0.000	0.000	0.000
87	A	154	ARG	1	0.910	0.944	29.494	0.013	0.013	0.000	0.000	0.000	0.000
88	A	155	TYR	0	-0.011	-0.008	26.259	0.004	0.004	0.000	0.000	0.000	0.000
89	A	156	ARG	1	0.849	0.909	28.775	-0.064	-0.064	0.000	0.000	0.000	0.000
90	A	157	GLU	-1	-0.873	-0.935	30.285	0.022	0.022	0.000	0.000	0.000	0.000
91	A	158	ALA	0	0.080	0.021	25.232	0.006	0.006	0.000	0.000	0.000	0.000
92	A	159	ALA	0	-0.041	-0.034	26.665	0.014	0.014	0.000	0.000	0.000	0.000
93	A	160	GLU	-1	-0.851	-0.920	28.028	0.094	0.094	0.000	0.000	0.000	0.000
94	A	161	ILE	0	0.003	0.013	25.464	0.006	0.006	0.000	0.000	0.000	0.000
95	A	162	ILE	0	-0.019	0.006	22.253	0.013	0.013	0.000	0.000	0.000	0.000
96	A	163	ARG	1	0.734	0.836	25.574	-0.111	-0.111	0.000	0.000	0.000	0.000
97	A	164	LYS	1	0.850	0.930	28.826	-0.078	-0.078	0.000	0.000	0.000	0.000
98	A	165	GLY	0	-0.006	-0.016	25.834	0.012	0.012	0.000	0.000	0.000	0.000
99	A	166	ASN	0	-0.031	-0.017	22.226	0.006	0.006	0.000	0.000	0.000	0.000
100	A	167	MET	0	0.005	0.010	15.172	0.004	0.004	0.000	0.000	0.000	0.000
101	A	168	CYS	0	0.007	0.021	20.500	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	169	CYS	0	-0.034	-0.020	19.400	0.010	0.010	0.000	0.000	0.000	0.000
103	A	170	LEU	0	0.027	0.024	21.489	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	171	PHE	0	-0.020	-0.020	20.732	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	172	ILE	0	0.028	0.009	22.646	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	173	ASN	0	0.009	0.005	23.289	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	174	ASP	-1	-0.845	-0.902	24.882	-0.111	-0.111	0.000	0.000	0.000	0.000
108	A	175	LEU	0	0.019	-0.012	26.620	0.011	0.011	0.000	0.000	0.000	0.000
109	A	176	ASP	-1	-0.913	-0.931	28.905	-0.079	-0.079	0.000	0.000	0.000	0.000
110	A	191	ASN	0	-0.008	-0.001	37.018	0.002	0.002	0.000	0.000	0.000	0.000
111	A	192	ASN	0	0.070	0.018	34.447	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	193	GLN	0	0.055	0.025	35.157	0.001	0.001	0.000	0.000	0.000	0.000
113	A	194	MET	0	0.007	0.010	36.614	0.005	0.005	0.000	0.000	0.000	0.000
114	A	195	VAL	0	0.044	0.021	31.515	0.004	0.004	0.000	0.000	0.000	0.000
115	A	196	ASN	0	-0.004	-0.012	30.526	0.000	0.000	0.000	0.000	0.000	0.000
116	A	197	ALA	0	0.069	0.020	32.315	0.005	0.005	0.000	0.000	0.000	0.000
117	A	198	THR	0	-0.065	-0.026	32.584	0.008	0.008	0.000	0.000	0.000	0.000
118	A	199	LEU	0	0.038	0.011	27.303	0.006	0.006	0.000	0.000	0.000	0.000
119	A	200	MET	0	-0.016	0.004	29.963	0.006	0.006	0.000	0.000	0.000	0.000
120	A	201	ASN	0	-0.028	-0.015	31.776	0.003	0.003	0.000	0.000	0.000	0.000
121	A	202	ILE	0	-0.031	0.000	28.579	0.005	0.005	0.000	0.000	0.000	0.000
122	A	203	ALA	0	-0.049	-0.016	27.529	0.009	0.009	0.000	0.000	0.000	0.000
123	A	204	ASP	-1	-0.890	-0.941	28.376	0.069	0.069	0.000	0.000	0.000	0.000
124	A	205	ASN	0	-0.106	-0.059	30.014	0.007	0.007	0.000	0.000	0.000	0.000
125	A	206	PRO	0	-0.039	-0.003	28.959	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	207	THR	0	-0.003	0.009	30.388	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	219	GLU	-1	-0.773	-0.845	33.882	0.108	0.108	0.000	0.000	0.000	0.000
128	A	220	ASN	0	-0.085	-0.069	31.887	-0.010	-0.010	0.000	0.000	0.000	0.000
129	A	221	ALA	0	0.042	0.015	27.825	0.003	0.003	0.000	0.000	0.000	0.000
130	A	222	ARG	1	0.819	0.906	21.663	-0.250	-0.250	0.000	0.000	0.000	0.000
131	A	223	VAL	0	0.035	0.022	23.235	0.014	0.014	0.000	0.000	0.000	0.000
132	A	224	PRO	0	-0.002	0.009	18.760	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	225	ILE	0	0.004	0.003	20.900	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	226	ILE	0	0.014	0.009	17.355	0.000	0.000	0.000	0.000	0.000	0.000
135	A	227	VAL	0	0.036	0.014	20.140	0.000	0.000	0.000	0.000	0.000	0.000
136	A	228	THR	0	0.004	0.005	19.985	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	229	GLY	0	0.055	0.036	22.315	0.012	0.012	0.000	0.000	0.000	0.000
138	A	230	ASN	0	-0.046	-0.024	23.767	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	231	ASP	-1	-0.822	-0.950	24.551	-0.070	-0.070	0.000	0.000	0.000	0.000
140	A	232	PHE	0	-0.031	0.003	21.602	0.008	0.008	0.000	0.000	0.000	0.000
141	A	233	SER	0	0.052	0.020	26.644	0.009	0.009	0.000	0.000	0.000	0.000
142	A	234	THR	0	0.011	-0.024	30.194	0.003	0.003	0.000	0.000	0.000	0.000
143	A	235	LEU	0	0.018	0.010	32.188	0.005	0.005	0.000	0.000	0.000	0.000
144	A	236	TYR	0	-0.045	-0.020	27.945	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	237	ALA	0	0.046	0.016	26.216	0.005	0.005	0.000	0.000	0.000	0.000
146	A	238	PRO	0	-0.038	0.003	28.253	0.008	0.008	0.000	0.000	0.000	0.000
147	A	239	LEU	0	0.106	0.046	29.712	0.003	0.003	0.000	0.000	0.000	0.000
148	A	240	ILE	0	0.000	0.004	26.830	0.008	0.008	0.000	0.000	0.000	0.000
149	A	241	ARG	1	0.852	0.931	20.504	-0.024	-0.024	0.000	0.000	0.000	0.000
150	A	242	ASP	-1	-0.947	-0.965	25.400	0.048	0.048	0.000	0.000	0.000	0.000
151	A	243	GLY	0	0.047	0.032	27.463	0.009	0.009	0.000	0.000	0.000	0.000
152	A	244	ARG	1	0.748	0.876	23.150	-0.099	-0.099	0.000	0.000	0.000	0.000
153	A	245	MET	0	0.019	0.028	22.267	0.002	0.002	0.000	0.000	0.000	0.000
154	A	246	GLU	-1	-0.868	-0.931	15.904	0.032	0.032	0.000	0.000	0.000	0.000
155	A	247	LYS	1	0.887	0.962	19.376	0.039	0.039	0.000	0.000	0.000	0.000
156	A	248	PHE	0	-0.012	-0.010	11.834	0.010	0.010	0.000	0.000	0.000	0.000
157	A	249	TYR	0	-0.011	0.009	17.140	-0.014	-0.014	0.000	0.000	0.000	0.000
158	A	250	TRP	0	0.033	0.014	12.122	0.000	0.000	0.000	0.000	0.000	0.000
159	A	251	ALA	0	0.008	-0.017	14.841	0.011	0.011	0.000	0.000	0.000	0.000
160	A	252	PRO	0	-0.054	-0.006	13.518	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	253	THR	0	-0.016	-0.026	11.396	0.058	0.058	0.000	0.000	0.000	0.000
162	A	254	ARG	1	0.771	0.837	14.053	0.374	0.374	0.000	0.000	0.000	0.000
163	A	255	GLU	-1	-0.818	-0.912	11.294	-0.524	-0.524	0.000	0.000	0.000	0.000
164	A	256	ASP	-1	-0.742	-0.860	10.095	-0.724	-0.724	0.000	0.000	0.000	0.000
165	A	257	ARG	1	0.928	0.985	12.639	0.299	0.299	0.000	0.000	0.000	0.000
166	A	258	ILE	0	0.071	0.036	15.179	0.017	0.017	0.000	0.000	0.000	0.000
167	A	259	GLY	0	0.050	0.019	12.868	0.005	0.005	0.000	0.000	0.000	0.000
168	A	260	VAL	0	-0.025	-0.026	13.877	0.028	0.028	0.000	0.000	0.000	0.000
169	A	261	CYS	0	-0.041	-0.014	15.959	0.043	0.043	0.000	0.000	0.000	0.000
170	A	262	THR	0	-0.048	-0.031	15.653	0.007	0.007	0.000	0.000	0.000	0.000
171	A	263	GLY	0	-0.023	-0.008	17.071	0.024	0.024	0.000	0.000	0.000	0.000
172	A	264	ILE	0	-0.058	-0.035	18.036	0.032	0.032	0.000	0.000	0.000	0.000
173	A	265	PHE	0	0.022	0.004	21.072	0.029	0.029	0.000	0.000	0.000	0.000
174	A	266	ARG	1	0.860	0.960	19.190	0.266	0.266	0.000	0.000	0.000	0.000
175	A	267	THR	0	-0.033	-0.033	21.411	0.004	0.004	0.000	0.000	0.000	0.000
176	A	268	ASP	-1	-0.737	-0.828	24.829	-0.179	-0.179	0.000	0.000	0.000	0.000
177	A	269	ASN	0	-0.031	-0.011	23.986	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	270	VAL	0	0.016	0.012	22.367	0.014	0.014	0.000	0.000	0.000	0.000
179	A	271	PRO	0	0.022	0.017	22.248	-0.030	-0.030	0.000	0.000	0.000	0.000
180	A	272	ALA	0	0.017	-0.001	17.989	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	273	GLU	-1	-0.930	-0.968	19.886	-0.283	-0.283	0.000	0.000	0.000	0.000
182	A	274	ASP	-1	-0.841	-0.932	22.462	-0.221	-0.221	0.000	0.000	0.000	0.000
183	A	275	VAL	0	-0.014	-0.028	19.004	0.009	0.009	0.000	0.000	0.000	0.000
184	A	276	VAL	0	-0.004	-0.006	18.398	0.000	0.000	0.000	0.000	0.000	0.000
185	A	277	LYS	1	0.886	0.946	20.912	0.220	0.220	0.000	0.000	0.000	0.000
186	A	278	ILE	0	0.029	0.011	23.675	0.018	0.018	0.000	0.000	0.000	0.000
187	A	279	VAL	0	-0.001	-0.006	19.176	0.011	0.011	0.000	0.000	0.000	0.000
188	A	280	ASP	-1	-0.824	-0.876	21.343	-0.287	-0.287	0.000	0.000	0.000	0.000
189	A	281	ASN	0	-0.078	-0.029	23.672	0.015	0.015	0.000	0.000	0.000	0.000
190	A	282	PHE	0	-0.052	-0.011	25.604	0.016	0.016	0.000	0.000	0.000	0.000
191	A	283	PRO	0	0.026	0.020	24.164	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	284	GLY	0	-0.042	-0.030	23.956	0.012	0.012	0.000	0.000	0.000	0.000
193	A	285	GLN	0	0.042	0.035	24.360	0.014	0.014	0.000	0.000	0.000	0.000
194	A	286	SER	0	-0.061	-0.032	23.400	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	287	ILE	0	0.022	0.002	19.215	-0.010	-0.010	0.000	0.000	0.000	0.000
196	A	288	ASP	-1	-0.891	-0.951	22.482	-0.168	-0.168	0.000	0.000	0.000	0.000
197	A	289	PHE	0	-0.038	-0.007	25.925	0.008	0.008	0.000	0.000	0.000	0.000
198	A	290	PHE	0	0.067	0.018	22.776	0.004	0.004	0.000	0.000	0.000	0.000
199	A	291	GLY	0	0.004	0.017	25.378	0.003	0.003	0.000	0.000	0.000	0.000
200	A	292	ALA	0	0.013	-0.006	26.477	0.008	0.008	0.000	0.000	0.000	0.000
201	A	293	LEU	0	-0.017	0.012	27.384	0.008	0.008	0.000	0.000	0.000	0.000
202	A	294	ARG	1	0.834	0.877	25.869	0.183	0.183	0.000	0.000	0.000	0.000
203	A	295	ALA	0	-0.026	-0.022	29.177	0.008	0.008	0.000	0.000	0.000	0.000
204	A	296	ARG	1	0.819	0.911	31.749	0.110	0.110	0.000	0.000	0.000	0.000
205	A	297	VAL	0	-0.038	-0.014	32.130	0.007	0.007	0.000	0.000	0.000	0.000
206	A	298	TYR	0	0.046	0.011	30.468	0.002	0.002	0.000	0.000	0.000	0.000
207	A	299	ASP	-1	-0.840	-0.896	35.196	-0.085	-0.085	0.000	0.000	0.000	0.000
208	A	300	ASP	-1	-0.789	-0.899	37.658	-0.089	-0.089	0.000	0.000	0.000	0.000
209	A	301	GLU	-1	-0.783	-0.871	37.682	-0.098	-0.098	0.000	0.000	0.000	0.000
210	A	302	VAL	0	0.018	0.015	38.972	0.006	0.006	0.000	0.000	0.000	0.000
211	A	303	ARG	1	0.865	0.948	39.189	0.094	0.094	0.000	0.000	0.000	0.000
212	A	304	LYS	1	0.822	0.882	40.232	0.097	0.097	0.000	0.000	0.000	0.000
213	A	305	TRP	0	0.012	0.013	43.994	0.004	0.004	0.000	0.000	0.000	0.000
214	A	306	VAL	0	-0.015	-0.023	45.231	0.004	0.004	0.000	0.000	0.000	0.000
215	A	307	SER	0	-0.024	-0.008	47.531	0.003	0.003	0.000	0.000	0.000	0.000
216	A	308	GLY	0	-0.030	-0.005	48.523	0.002	0.002	0.000	0.000	0.000	0.000
217	A	309	THR	0	-0.071	-0.047	48.933	0.004	0.004	0.000	0.000	0.000	0.000
218	A	310	GLY	0	0.011	0.010	51.252	0.001	0.001	0.000	0.000	0.000	0.000
219	A	311	ILE	0	0.059	0.016	51.393	0.000	0.000	0.000	0.000	0.000	0.000
220	A	312	GLU	-1	-0.892	-0.955	52.691	-0.037	-0.037	0.000	0.000	0.000	0.000
221	A	313	LYS	1	0.820	0.931	55.141	0.038	0.038	0.000	0.000	0.000	0.000
222	A	314	ILE	0	0.038	0.044	48.475	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	315	GLY	0	0.036	0.003	50.507	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	316	ASP	-1	-0.818	-0.911	51.454	-0.036	-0.036	0.000	0.000	0.000	0.000
225	A	317	LYS	1	0.808	0.885	50.176	0.048	0.048	0.000	0.000	0.000	0.000
226	A	318	LEU	0	-0.036	-0.021	44.570	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	319	LEU	0	-0.005	0.000	47.630	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	320	ASN	0	-0.081	-0.018	50.147	0.002	0.002	0.000	0.000	0.000	0.000
229	A	321	SER	0	0.000	-0.002	50.878	0.002	0.002	0.000	0.000	0.000	0.000
230	A	322	PHE	0	0.006	-0.019	51.678	0.000	0.000	0.000	0.000	0.000	0.000
231	A	323	ASP	-1	-0.971	-0.969	49.453	-0.040	-0.040	0.000	0.000	0.000	0.000
232	A	324	GLY	0	-0.013	0.003	46.714	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	325	PRO	0	0.011	-0.008	43.554	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	326	PRO	0	-0.023	0.010	44.823	0.000	0.000	0.000	0.000	0.000	0.000
235	A	327	THR	0	-0.061	-0.045	39.547	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	328	PHE	0	0.011	0.003	38.301	0.000	0.000	0.000	0.000	0.000	0.000
237	A	329	GLU	-1	-0.905	-0.934	35.416	-0.104	-0.104	0.000	0.000	0.000	0.000
238	A	330	GLN	0	-0.046	-0.033	29.133	-0.011	-0.011	0.000	0.000	0.000	0.000
239	A	331	PRO	0	-0.013	0.006	33.184	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	332	LYS	1	0.884	0.923	27.652	0.181	0.181	0.000	0.000	0.000	0.000
241	A	333	MET	0	-0.038	-0.009	28.155	0.008	0.008	0.000	0.000	0.000	0.000
242	A	334	THR	0	-0.017	-0.021	28.822	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	335	ILE	0	0.075	0.039	26.995	0.003	0.003	0.000	0.000	0.000	0.000
244	A	336	GLU	-1	-0.842	-0.931	29.956	-0.151	-0.151	0.000	0.000	0.000	0.000
245	A	337	LYS	1	0.865	0.948	32.769	0.128	0.128	0.000	0.000	0.000	0.000
246	A	338	LEU	0	0.001	-0.002	27.381	0.004	0.004	0.000	0.000	0.000	0.000
247	A	339	LEU	0	0.005	-0.008	28.928	0.000	0.000	0.000	0.000	0.000	0.000
248	A	340	GLU	-1	-0.932	-0.938	31.720	-0.107	-0.107	0.000	0.000	0.000	0.000
249	A	341	TYR	0	-0.013	-0.047	32.926	0.005	0.005	0.000	0.000	0.000	0.000
250	A	342	GLY	0	0.012	0.007	30.865	0.002	0.002	0.000	0.000	0.000	0.000
251	A	343	ASN	0	-0.022	-0.031	31.678	0.001	0.001	0.000	0.000	0.000	0.000
252	A	344	MET	0	-0.019	0.014	34.408	0.006	0.006	0.000	0.000	0.000	0.000
253	A	345	LEU	0	0.046	0.031	30.927	0.005	0.005	0.000	0.000	0.000	0.000
254	A	346	VAL	0	0.002	0.007	31.524	0.004	0.004	0.000	0.000	0.000	0.000
255	A	347	GLN	0	0.011	0.009	34.230	0.009	0.009	0.000	0.000	0.000	0.000
256	A	348	GLU	-1	-0.859	-0.947	37.097	-0.094	-0.094	0.000	0.000	0.000	0.000
257	A	349	GLN	0	-0.025	-0.023	30.263	0.006	0.006	0.000	0.000	0.000	0.000
258	A	350	GLU	-1	-0.841	-0.904	35.691	-0.093	-0.093	0.000	0.000	0.000	0.000
259	A	351	ASN	0	-0.065	-0.020	37.786	0.008	0.008	0.000	0.000	0.000	0.000
260	A	352	VAL	0	0.043	0.026	38.522	0.005	0.005	0.000	0.000	0.000	0.000
261	A	353	LYS	1	0.875	0.929	33.674	0.109	0.109	0.000	0.000	0.000	0.000
262	A	354	ARG	1	0.802	0.880	39.046	0.087	0.087	0.000	0.000	0.000	0.000
263	A	355	VAL	0	0.049	0.016	43.018	0.003	0.003	0.000	0.000	0.000	0.000
264	A	356	GLN	0	-0.029	-0.016	38.499	0.001	0.001	0.000	0.000	0.000	0.000
265	A	357	LEU	0	0.005	-0.006	40.161	0.003	0.003	0.000	0.000	0.000	0.000
266	A	358	ALA	0	-0.026	0.000	44.177	0.003	0.003	0.000	0.000	0.000	0.000
267	A	359	ASP	-1	-0.874	-0.898	46.964	-0.048	-0.048	0.000	0.000	0.000	0.000
268	A	360	LYS	1	0.718	0.845	44.233	0.057	0.057	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:68:ASN)