FMO DATABASE

FMODB ID: 52N5Z

Calculation Name: 3SRI-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SRI

Chain ID: A

ChEMBL ID:

UniProt ID: P50489

Base Structure: X-ray

Registration Date: 2023-06-22

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	282
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4176735.71524
FMO2-HF: Nuclear repulsion	4060578.548647
FMO2-HF: Total energy	-116157.166592
FMO2-MP2: Total energy	-116491.435775

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:108:ASN)

Summations of interaction energy for fragment #1(A:108: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.
-34.723	-22.998	17.035	-10.715	-18.046	-0.002

Interaction energy analysis for fragmet #1(A:108:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.057 / q_NPA : 0.025

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	110	TRP	0	0.035	0.011	2.052	-14.568	-11.700	8.682	-4.986	-6.564	0.047
4	A	111	THR	0	-0.030	-0.010	2.638	-7.013	-4.769	0.810	-0.924	-2.130	-0.008
5	A	112	GLU	-1	-0.890	-0.951	4.440	-2.427	-2.219	0.004	-0.058	-0.154	0.000
6	A	113	TYR	0	-0.036	-0.025	7.114	0.125	0.125	0.000	0.000	0.000	0.000
7	A	114	MET	0	-0.035	-0.020	4.078	0.430	0.598	-0.001	-0.015	-0.153	0.000
8	A	115	ALA	0	0.031	0.036	6.624	-0.104	-0.104	0.000	0.000	0.000	0.000
9	A	116	LYS	1	0.875	0.939	8.991	0.709	0.709	0.000	0.000	0.000	0.000
10	A	117	TYR	0	0.015	-0.008	8.847	0.261	0.261	0.000	0.000	0.000	0.000
11	A	118	ASP	-1	-0.792	-0.879	8.995	-2.061	-2.061	0.000	0.000	0.000	0.000
12	A	119	ILE	0	0.009	-0.014	10.872	0.142	0.142	0.000	0.000	0.000	0.000
13	A	120	GLU	-1	-0.840	-0.895	13.971	-0.812	-0.812	0.000	0.000	0.000	0.000
14	A	121	GLU	-1	-0.905	-0.937	12.450	-1.014	-1.014	0.000	0.000	0.000	0.000
15	A	122	VAL	0	-0.020	-0.015	12.931	0.141	0.141	0.000	0.000	0.000	0.000
16	A	123	HIS	0	-0.078	-0.039	15.677	0.092	0.092	0.000	0.000	0.000	0.000
17	A	124	GLY	0	0.057	0.025	17.883	0.060	0.060	0.000	0.000	0.000	0.000
18	A	125	SER	0	-0.019	-0.027	19.420	0.046	0.046	0.000	0.000	0.000	0.000
19	A	126	GLY	0	0.005	0.010	21.495	-0.033	-0.033	0.000	0.000	0.000	0.000
20	A	127	ILE	0	-0.031	-0.028	18.870	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	128	ARG	1	0.780	0.865	23.487	0.221	0.221	0.000	0.000	0.000	0.000
22	A	129	VAL	0	-0.011	-0.009	26.328	0.023	0.023	0.000	0.000	0.000	0.000
23	A	130	ASP	-1	-0.746	-0.836	26.164	-0.370	-0.370	0.000	0.000	0.000	0.000
24	A	131	LEU	0	-0.059	-0.057	27.502	0.026	0.026	0.000	0.000	0.000	0.000
25	A	132	GLY	0	0.074	0.033	26.227	0.007	0.007	0.000	0.000	0.000	0.000
26	A	133	GLU	-1	-0.814	-0.870	27.200	-0.356	-0.356	0.000	0.000	0.000	0.000
27	A	134	ASP	-1	-0.874	-0.938	29.696	-0.239	-0.239	0.000	0.000	0.000	0.000
28	A	135	ALA	0	-0.030	-0.009	33.373	-0.008	-0.008	0.000	0.000	0.000	0.000
29	A	136	GLU	-1	-0.879	-0.942	35.931	-0.162	-0.162	0.000	0.000	0.000	0.000
30	A	137	VAL	0	-0.037	-0.010	39.629	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	138	ALA	0	-0.012	-0.030	42.528	0.004	0.004	0.000	0.000	0.000	0.000
32	A	139	GLY	0	-0.008	0.010	44.590	0.006	0.006	0.000	0.000	0.000	0.000
33	A	140	THR	0	-0.062	-0.014	42.755	0.001	0.001	0.000	0.000	0.000	0.000
34	A	141	GLN	0	0.026	0.002	35.944	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	142	TYR	0	-0.048	-0.020	37.927	0.008	0.008	0.000	0.000	0.000	0.000
36	A	143	ARG	1	0.835	0.914	29.999	0.244	0.244	0.000	0.000	0.000	0.000
37	A	144	LEU	0	-0.051	-0.024	31.880	0.013	0.013	0.000	0.000	0.000	0.000
38	A	145	PRO	0	-0.066	-0.034	29.083	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	146	SER	0	-0.059	-0.032	26.193	0.000	0.000	0.000	0.000	0.000	0.000
40	A	147	GLY	0	0.039	0.021	22.980	-0.029	-0.029	0.000	0.000	0.000	0.000
41	A	148	LYS	1	0.885	0.946	17.639	0.798	0.798	0.000	0.000	0.000	0.000
42	A	149	CYS	0	-0.001	0.028	14.966	-0.118	-0.118	0.000	0.000	0.000	0.000
43	A	150	PRO	0	-0.016	0.005	21.171	0.022	0.022	0.000	0.000	0.000	0.000
44	A	151	VAL	0	0.008	0.006	22.172	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	152	PHE	0	-0.013	-0.014	21.411	0.041	0.041	0.000	0.000	0.000	0.000
46	A	153	GLY	0	0.017	0.003	24.992	0.002	0.002	0.000	0.000	0.000	0.000
47	A	154	LYS	1	0.743	0.877	27.056	0.263	0.263	0.000	0.000	0.000	0.000
48	A	155	GLY	0	0.022	-0.005	28.795	0.001	0.001	0.000	0.000	0.000	0.000
49	A	156	ILE	0	-0.046	-0.011	32.278	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	157	ILE	0	-0.050	-0.020	34.864	0.010	0.010	0.000	0.000	0.000	0.000
51	A	158	ILE	0	0.024	0.009	37.362	-0.004	-0.004	0.000	0.000	0.000	0.000
52	A	159	GLU	-1	-0.815	-0.903	40.730	-0.079	-0.079	0.000	0.000	0.000	0.000
53	A	160	ASN	0	-0.025	-0.018	41.085	0.002	0.002	0.000	0.000	0.000	0.000
54	A	161	SER	0	-0.022	0.012	41.511	0.002	0.002	0.000	0.000	0.000	0.000
55	A	162	LYS	1	0.899	0.918	36.836	0.068	0.068	0.000	0.000	0.000	0.000
56	A	163	THR	0	-0.010	-0.002	38.952	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	164	THR	0	0.017	-0.024	41.396	0.003	0.003	0.000	0.000	0.000	0.000
58	A	165	PHE	0	0.062	0.038	34.058	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	166	LEU	0	0.018	0.020	36.034	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	167	LYS	1	0.885	0.952	40.029	0.081	0.081	0.000	0.000	0.000	0.000
61	A	168	PRO	0	0.005	0.006	43.258	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	169	VAL	0	0.014	0.022	43.965	0.004	0.004	0.000	0.000	0.000	0.000
63	A	170	ALA	0	0.008	0.004	45.618	0.004	0.004	0.000	0.000	0.000	0.000
64	A	171	THR	0	-0.016	-0.021	49.167	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	172	GLY	0	0.004	-0.008	51.627	0.004	0.004	0.000	0.000	0.000	0.000
66	A	173	ASN	0	-0.064	-0.026	54.174	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	174	GLN	0	0.051	0.034	51.971	0.001	0.001	0.000	0.000	0.000	0.000
68	A	175	ASP	-1	-0.809	-0.902	52.043	-0.075	-0.075	0.000	0.000	0.000	0.000
69	A	176	LEU	0	0.036	-0.001	45.587	0.000	0.000	0.000	0.000	0.000	0.000
70	A	177	LYS	1	0.766	0.868	46.970	0.069	0.069	0.000	0.000	0.000	0.000
71	A	178	ASP	-1	-0.910	-0.938	48.068	-0.067	-0.067	0.000	0.000	0.000	0.000
72	A	179	GLY	0	-0.028	0.005	47.205	0.002	0.002	0.000	0.000	0.000	0.000
73	A	180	GLY	0	-0.066	-0.031	43.100	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	181	PHE	0	-0.022	-0.042	36.916	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	182	ALA	0	0.011	0.019	40.189	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	183	PHE	0	0.000	-0.008	40.562	0.005	0.005	0.000	0.000	0.000	0.000
77	A	184	PRO	0	-0.012	0.010	43.157	0.004	0.004	0.000	0.000	0.000	0.000
78	A	185	PRO	0	-0.020	-0.026	46.738	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	186	THR	0	-0.018	-0.015	46.229	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	187	GLU	-1	-0.926	-0.950	49.116	-0.077	-0.077	0.000	0.000	0.000	0.000
81	A	188	PRO	0	-0.002	-0.008	47.938	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	189	LEU	0	0.026	0.018	46.395	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	190	ILE	0	-0.003	-0.004	42.713	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	191	SER	0	0.024	0.032	41.255	-0.011	-0.011	0.000	0.000	0.000	0.000
85	A	192	PRO	0	-0.001	-0.002	40.980	0.004	0.004	0.000	0.000	0.000	0.000
86	A	193	MET	0	-0.042	-0.004	40.168	0.003	0.003	0.000	0.000	0.000	0.000
87	A	194	THR	0	0.023	0.002	39.221	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	195	LEU	0	0.024	0.023	34.360	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	196	ASN	0	-0.015	-0.023	37.638	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	197	GLY	0	0.036	0.032	40.558	0.001	0.001	0.000	0.000	0.000	0.000
91	A	198	MET	0	0.020	0.007	35.041	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	199	ARG	1	0.825	0.886	32.669	0.146	0.146	0.000	0.000	0.000	0.000
93	A	200	ASP	-1	-0.864	-0.912	39.478	-0.092	-0.092	0.000	0.000	0.000	0.000
94	A	201	PHE	0	0.004	-0.005	41.713	0.001	0.001	0.000	0.000	0.000	0.000
95	A	202	TYR	0	-0.007	-0.027	38.615	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	203	LYS	1	0.842	0.922	40.660	0.088	0.088	0.000	0.000	0.000	0.000
97	A	204	ASN	0	-0.028	-0.036	42.591	0.002	0.002	0.000	0.000	0.000	0.000
98	A	205	ASN	0	0.023	0.023	37.993	-0.006	-0.006	0.000	0.000	0.000	0.000
99	A	206	GLU	-1	-0.861	-0.944	37.326	-0.155	-0.155	0.000	0.000	0.000	0.000
100	A	207	TYR	0	-0.055	-0.023	34.052	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	208	VAL	0	-0.012	-0.009	33.352	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	209	LYS	1	0.901	0.964	34.761	0.125	0.125	0.000	0.000	0.000	0.000
103	A	210	ASN	0	-0.021	-0.016	33.525	0.014	0.014	0.000	0.000	0.000	0.000
104	A	211	LEU	0	0.012	0.039	29.366	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	212	ASP	-1	-0.683	-0.781	26.997	-0.235	-0.235	0.000	0.000	0.000	0.000
106	A	213	GLU	-1	-0.734	-0.858	29.521	-0.135	-0.135	0.000	0.000	0.000	0.000
107	A	214	LEU	0	0.000	0.015	25.296	0.005	0.005	0.000	0.000	0.000	0.000
108	A	215	THR	0	-0.003	-0.036	26.751	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	216	LEU	0	-0.041	-0.019	28.808	0.004	0.004	0.000	0.000	0.000	0.000
110	A	217	CYS	0	-0.031	0.007	31.866	0.000	0.000	0.000	0.000	0.000	0.000
111	A	218	SER	0	-0.017	-0.012	29.444	0.004	0.004	0.000	0.000	0.000	0.000
112	A	219	ARG	1	0.860	0.907	26.797	0.304	0.304	0.000	0.000	0.000	0.000
113	A	220	HIS	0	-0.018	-0.001	33.367	0.003	0.003	0.000	0.000	0.000	0.000
114	A	221	ALA	0	0.008	-0.007	34.422	0.007	0.007	0.000	0.000	0.000	0.000
115	A	222	GLY	0	-0.011	-0.012	34.437	0.003	0.003	0.000	0.000	0.000	0.000
116	A	223	ASN	0	-0.067	-0.033	35.385	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	224	MET	0	-0.069	-0.019	38.464	0.010	0.010	0.000	0.000	0.000	0.000
118	A	225	ASN	0	0.067	0.026	40.463	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	226	PRO	0	-0.023	0.000	40.819	0.009	0.009	0.000	0.000	0.000	0.000
120	A	227	ASP	-1	-0.780	-0.893	43.178	-0.135	-0.135	0.000	0.000	0.000	0.000
121	A	228	LYS	1	0.782	0.878	44.971	0.123	0.123	0.000	0.000	0.000	0.000
122	A	229	ASP	-1	-0.834	-0.905	43.528	-0.152	-0.152	0.000	0.000	0.000	0.000
123	A	230	GLU	-1	-0.943	-0.979	43.307	-0.149	-0.149	0.000	0.000	0.000	0.000
124	A	231	ASN	0	-0.084	-0.042	40.346	-0.014	-0.014	0.000	0.000	0.000	0.000
125	A	232	SER	0	-0.014	0.007	39.210	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	233	ASN	0	-0.033	-0.032	34.369	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	234	TYR	0	-0.026	-0.010	34.917	-0.014	-0.014	0.000	0.000	0.000	0.000
128	A	235	LYS	1	0.936	0.972	33.351	0.236	0.236	0.000	0.000	0.000	0.000
129	A	236	TYR	0	0.026	0.010	34.110	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	237	PRO	0	-0.025	0.017	31.887	-0.008	-0.008	0.000	0.000	0.000	0.000
131	A	238	ALA	0	0.022	-0.011	32.052	0.017	0.017	0.000	0.000	0.000	0.000
132	A	239	VAL	0	-0.005	-0.003	31.748	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	240	TYR	0	-0.044	-0.045	30.880	0.014	0.014	0.000	0.000	0.000	0.000
134	A	241	ASP	-1	-0.869	-0.955	32.099	-0.105	-0.105	0.000	0.000	0.000	0.000
135	A	242	ASP	-1	-0.818	-0.942	29.303	-0.136	-0.136	0.000	0.000	0.000	0.000
136	A	243	LYS	1	0.778	0.896	33.022	0.077	0.077	0.000	0.000	0.000	0.000
137	A	244	ASP	-1	-0.833	-0.910	36.087	-0.069	-0.069	0.000	0.000	0.000	0.000
138	A	245	LYS	1	0.824	0.914	33.119	0.113	0.113	0.000	0.000	0.000	0.000
139	A	246	LYS	1	0.833	0.906	36.556	0.085	0.085	0.000	0.000	0.000	0.000
140	A	248	HIS	0	0.013	-0.012	36.109	0.010	0.010	0.000	0.000	0.000	0.000
141	A	249	ILE	0	0.056	0.036	36.316	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	250	LEU	0	-0.051	-0.026	34.141	0.011	0.011	0.000	0.000	0.000	0.000
143	A	251	TYR	0	0.023	0.006	37.858	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	252	ILE	0	-0.016	-0.006	38.463	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	253	ALA	0	0.044	0.019	34.711	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	254	ALA	0	-0.008	0.007	34.260	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	255	GLN	0	0.038	-0.002	29.920	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	256	GLU	-1	-0.793	-0.895	32.803	-0.163	-0.163	0.000	0.000	0.000	0.000
149	A	257	ASN	0	-0.056	-0.013	35.221	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	258	ASN	0	0.001	-0.006	35.810	0.015	0.015	0.000	0.000	0.000	0.000
151	A	259	GLY	0	0.028	0.025	38.895	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	260	PRO	0	-0.021	-0.003	40.592	0.004	0.004	0.000	0.000	0.000	0.000
153	A	273	MET	0	-0.035	-0.034	46.484	0.002	0.002	0.000	0.000	0.000	0.000
154	A	274	PHE	0	0.009	0.013	42.930	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	275	CYS	0	-0.016	0.015	41.707	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	276	PHE	0	-0.007	-0.022	36.903	0.003	0.003	0.000	0.000	0.000	0.000
157	A	277	ARG	1	0.880	0.931	32.358	0.117	0.117	0.000	0.000	0.000	0.000
158	A	278	PRO	0	0.036	0.039	29.922	0.008	0.008	0.000	0.000	0.000	0.000
159	A	279	ALA	0	-0.044	-0.035	30.151	0.005	0.005	0.000	0.000	0.000	0.000
160	A	280	LYS	1	0.878	0.965	22.735	0.225	0.225	0.000	0.000	0.000	0.000
161	A	281	ASP	-1	-0.758	-0.857	29.347	-0.068	-0.068	0.000	0.000	0.000	0.000
162	A	282	LYS	1	0.901	0.948	30.557	0.045	0.045	0.000	0.000	0.000	0.000
163	A	283	SER	0	-0.088	-0.068	33.342	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	284	PHE	0	-0.001	0.000	31.680	0.000	0.000	0.000	0.000	0.000	0.000
165	A	285	GLN	0	-0.001	0.001	29.724	-0.011	-0.011	0.000	0.000	0.000	0.000
166	A	286	ASN	0	-0.007	-0.002	29.345	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	287	TYR	0	-0.013	0.010	31.300	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	288	VAL	0	0.032	0.018	26.153	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	289	TYR	0	0.009	0.007	27.687	0.013	0.013	0.000	0.000	0.000	0.000
170	A	290	LEU	0	-0.015	-0.024	26.859	-0.027	-0.027	0.000	0.000	0.000	0.000
171	A	291	SER	0	0.023	0.008	26.042	0.023	0.023	0.000	0.000	0.000	0.000
172	A	292	LYS	1	0.864	0.901	28.793	0.311	0.311	0.000	0.000	0.000	0.000
173	A	293	ASN	0	-0.043	-0.023	25.029	0.026	0.026	0.000	0.000	0.000	0.000
174	A	294	VAL	0	-0.059	-0.003	24.247	-0.031	-0.031	0.000	0.000	0.000	0.000
175	A	295	VAL	0	0.049	0.018	19.999	0.025	0.025	0.000	0.000	0.000	0.000
176	A	296	ASP	-1	-0.908	-0.968	23.499	-0.362	-0.362	0.000	0.000	0.000	0.000
177	A	297	ASN	0	0.009	0.008	19.475	0.015	0.015	0.000	0.000	0.000	0.000
178	A	298	TRP	0	0.045	-0.017	19.771	-0.044	-0.044	0.000	0.000	0.000	0.000
179	A	299	GLU	-1	-0.957	-0.966	19.135	-0.247	-0.247	0.000	0.000	0.000	0.000
180	A	300	LYS	1	0.908	0.956	15.103	0.458	0.458	0.000	0.000	0.000	0.000
181	A	301	VAL	0	-0.007	-0.025	14.872	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	303	PRO	0	-0.042	-0.010	14.225	0.064	0.064	0.000	0.000	0.000	0.000
183	A	304	ARG	1	0.861	0.929	16.352	0.189	0.189	0.000	0.000	0.000	0.000
184	A	305	LYS	1	0.850	0.925	18.417	0.092	0.092	0.000	0.000	0.000	0.000
185	A	306	ASN	0	-0.003	0.007	17.083	-0.058	-0.058	0.000	0.000	0.000	0.000
186	A	307	LEU	0	0.016	0.005	11.942	0.037	0.037	0.000	0.000	0.000	0.000
187	A	308	GLU	-1	-0.768	-0.882	16.031	0.214	0.214	0.000	0.000	0.000	0.000
188	A	309	ASN	0	-0.089	-0.050	17.020	0.057	0.057	0.000	0.000	0.000	0.000
189	A	310	ALA	0	0.035	0.023	12.403	0.128	0.128	0.000	0.000	0.000	0.000
190	A	311	LYS	1	0.780	0.895	12.657	-0.416	-0.416	0.000	0.000	0.000	0.000
191	A	312	PHE	0	-0.011	-0.019	9.002	0.161	0.161	0.000	0.000	0.000	0.000
192	A	313	GLY	0	0.087	0.034	7.990	0.130	0.130	0.000	0.000	0.000	0.000
193	A	314	LEU	0	-0.033	-0.026	6.115	-0.793	-0.793	0.000	0.000	0.000	0.000
194	A	315	TRP	0	0.004	-0.015	2.659	-1.783	2.956	3.679	-2.358	-6.061	-0.009
195	A	316	VAL	0	0.003	-0.007	4.969	-1.157	-1.097	-0.001	-0.005	-0.054	0.000
196	A	317	ASP	-1	-0.928	-0.961	7.393	1.979	1.979	0.000	0.000	0.000	0.000
197	A	318	GLY	0	-0.045	-0.026	5.285	-0.346	-0.346	0.000	0.000	0.000	0.000
198	A	319	ASN	0	-0.020	-0.001	6.273	-0.120	-0.120	0.000	0.000	0.000	0.000
199	A	320	CYS	0	-0.099	-0.025	2.037	-10.290	-9.501	3.673	-2.065	-2.397	-0.032
200	A	321	GLU	-1	-0.858	-0.928	7.610	0.923	0.923	0.000	0.000	0.000	0.000
201	A	322	ASP	-1	-0.806	-0.903	9.715	0.113	0.113	0.000	0.000	0.000	0.000
202	A	323	ILE	0	-0.054	-0.012	10.171	-0.094	-0.094	0.000	0.000	0.000	0.000
203	A	324	PRO	0	-0.031	-0.012	12.501	0.046	0.046	0.000	0.000	0.000	0.000
204	A	325	HIS	0	-0.019	-0.012	15.388	0.053	0.053	0.000	0.000	0.000	0.000
205	A	326	VAL	0	-0.019	-0.002	16.144	-0.069	-0.069	0.000	0.000	0.000	0.000
206	A	327	ASN	0	-0.048	-0.033	18.683	0.042	0.042	0.000	0.000	0.000	0.000
207	A	328	GLU	-1	-0.803	-0.881	21.892	0.053	0.053	0.000	0.000	0.000	0.000
208	A	329	PHE	0	0.018	0.016	23.500	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	330	SER	0	0.006	0.011	25.252	0.010	0.010	0.000	0.000	0.000	0.000
210	A	331	ALA	0	-0.037	-0.037	25.580	-0.017	-0.017	0.000	0.000	0.000	0.000
211	A	332	ASN	0	-0.033	-0.023	27.692	0.019	0.019	0.000	0.000	0.000	0.000
212	A	333	ASP	-1	-0.800	-0.902	27.427	-0.009	-0.009	0.000	0.000	0.000	0.000
213	A	334	LEU	0	0.044	0.017	20.788	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	335	PHE	0	-0.006	0.006	24.253	-0.024	-0.024	0.000	0.000	0.000	0.000
215	A	336	GLU	-1	-0.886	-0.959	26.431	-0.083	-0.083	0.000	0.000	0.000	0.000
216	A	337	CYS	0	-0.032	0.000	21.465	-0.011	-0.011	0.000	0.000	0.000	0.000
217	A	338	ASN	0	0.039	0.016	20.751	-0.023	-0.023	0.000	0.000	0.000	0.000
218	A	339	LYS	1	0.845	0.932	23.008	0.065	0.065	0.000	0.000	0.000	0.000
219	A	340	LEU	0	-0.009	-0.001	24.630	-0.014	-0.014	0.000	0.000	0.000	0.000
220	A	341	VAL	0	0.025	0.005	18.660	-0.015	-0.015	0.000	0.000	0.000	0.000
221	A	342	PHE	0	-0.002	-0.002	21.934	-0.029	-0.029	0.000	0.000	0.000	0.000
222	A	343	GLU	-1	-0.848	-0.903	23.819	-0.168	-0.168	0.000	0.000	0.000	0.000
223	A	344	LEU	0	-0.024	-0.006	22.922	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	345	SER	0	-0.056	-0.030	20.958	-0.029	-0.029	0.000	0.000	0.000	0.000
225	A	346	ALA	0	-0.005	0.011	20.285	0.025	0.025	0.000	0.000	0.000	0.000
226	A	347	SER	0	0.004	-0.003	22.254	0.024	0.024	0.000	0.000	0.000	0.000
227	A	348	ASP	-1	-0.709	-0.810	25.545	-0.375	-0.375	0.000	0.000	0.000	0.000
228	A	349	GLN	0	0.007	-0.005	27.978	0.006	0.006	0.000	0.000	0.000	0.000
229	A	350	PRO	0	-0.031	-0.006	30.981	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	388	ASP	-1	-0.841	-0.924	28.773	-0.313	-0.313	0.000	0.000	0.000	0.000
231	A	389	ARG	1	0.891	0.935	28.536	0.176	0.176	0.000	0.000	0.000	0.000
232	A	390	TYR	0	0.001	-0.008	29.016	0.003	0.003	0.000	0.000	0.000	0.000
233	A	391	LYS	1	0.804	0.910	25.828	0.306	0.306	0.000	0.000	0.000	0.000
234	A	392	SER	0	-0.007	-0.024	22.371	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	393	HIS	0	0.002	-0.002	20.726	-0.061	-0.061	0.000	0.000	0.000	0.000
236	A	394	GLY	0	0.042	0.038	18.703	-0.074	-0.074	0.000	0.000	0.000	0.000
237	A	395	LYS	1	0.806	0.882	16.724	0.707	0.707	0.000	0.000	0.000	0.000
238	A	396	GLY	0	0.040	-0.007	17.937	0.073	0.073	0.000	0.000	0.000	0.000
239	A	397	TYR	0	-0.035	-0.010	17.567	-0.071	-0.071	0.000	0.000	0.000	0.000
240	A	398	ASN	0	-0.010	-0.002	15.894	0.122	0.122	0.000	0.000	0.000	0.000
241	A	399	TRP	0	-0.029	-0.019	11.872	0.010	0.010	0.000	0.000	0.000	0.000
242	A	400	GLY	0	0.038	0.018	15.649	0.032	0.032	0.000	0.000	0.000	0.000
243	A	401	ASN	0	-0.019	0.013	12.802	-0.023	-0.023	0.000	0.000	0.000	0.000
244	A	402	TYR	0	0.018	-0.014	16.620	0.010	0.010	0.000	0.000	0.000	0.000
245	A	403	ASN	0	0.051	0.029	19.948	0.035	0.035	0.000	0.000	0.000	0.000
246	A	404	ARG	1	0.805	0.865	21.323	-0.224	-0.224	0.000	0.000	0.000	0.000
247	A	405	LYS	1	0.850	0.932	23.691	-0.255	-0.255	0.000	0.000	0.000	0.000
248	A	406	THR	0	-0.008	-0.017	24.062	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	407	HIS	0	-0.003	0.017	25.810	-0.023	-0.023	0.000	0.000	0.000	0.000
250	A	408	LYS	1	0.854	0.913	23.267	-0.097	-0.097	0.000	0.000	0.000	0.000
251	A	410	GLU	-1	-0.784	-0.856	17.702	0.112	0.112	0.000	0.000	0.000	0.000
252	A	411	ILE	0	0.008	-0.007	17.676	-0.034	-0.034	0.000	0.000	0.000	0.000
253	A	412	PHE	0	0.014	0.005	11.429	0.046	0.046	0.000	0.000	0.000	0.000
254	A	413	ASN	0	-0.006	-0.016	16.332	-0.022	-0.022	0.000	0.000	0.000	0.000
255	A	414	VAL	0	0.014	0.026	11.652	-0.034	-0.034	0.000	0.000	0.000	0.000
256	A	415	LYS	1	0.895	0.937	7.223	3.053	3.053	0.000	0.000	0.000	0.000
257	A	416	PRO	0	0.007	0.018	7.749	-0.180	-0.180	0.000	0.000	0.000	0.000
258	A	417	THR	0	0.005	-0.015	2.818	-0.522	0.081	0.190	-0.282	-0.511	0.000
259	A	419	LEU	0	0.001	0.013	4.512	-0.660	-0.614	-0.001	-0.022	-0.022	0.000
260	A	420	ILE	0	0.048	0.019	8.179	0.695	0.695	0.000	0.000	0.000	0.000
261	A	421	ASN	0	-0.048	-0.019	10.990	-0.346	-0.346	0.000	0.000	0.000	0.000
262	A	422	ASP	-1	-0.760	-0.895	13.886	0.431	0.431	0.000	0.000	0.000	0.000
263	A	423	LYS	1	0.950	0.956	16.864	-0.465	-0.465	0.000	0.000	0.000	0.000
264	A	424	SER	0	-0.102	-0.049	19.979	-0.069	-0.069	0.000	0.000	0.000	0.000
265	A	425	TYR	0	-0.087	-0.066	16.676	-0.031	-0.031	0.000	0.000	0.000	0.000
266	A	426	ILE	0	-0.044	-0.015	17.620	0.028	0.028	0.000	0.000	0.000	0.000
267	A	427	ALA	0	0.033	0.038	13.136	-0.034	-0.034	0.000	0.000	0.000	0.000
268	A	428	THR	0	-0.014	-0.023	15.229	-0.026	-0.026	0.000	0.000	0.000	0.000
269	A	429	THR	0	0.065	0.026	14.053	-0.032	-0.032	0.000	0.000	0.000	0.000
270	A	430	ALA	0	0.018	0.013	17.039	0.046	0.046	0.000	0.000	0.000	0.000
271	A	431	LEU	0	0.013	0.002	17.005	0.036	0.036	0.000	0.000	0.000	0.000
272	A	432	SER	0	-0.039	-0.020	17.383	0.027	0.027	0.000	0.000	0.000	0.000
273	A	433	HIS	0	0.065	0.017	19.957	0.022	0.022	0.000	0.000	0.000	0.000
274	A	434	PRO	0	-0.019	-0.002	22.440	0.010	0.010	0.000	0.000	0.000	0.000
275	A	435	ILE	0	-0.057	-0.037	24.743	0.021	0.021	0.000	0.000	0.000	0.000
276	A	436	GLU	-1	-0.819	-0.874	23.067	-0.093	-0.093	0.000	0.000	0.000	0.000
277	A	437	VAL	0	0.018	0.012	20.664	-0.016	-0.016	0.000	0.000	0.000	0.000
278	A	438	GLU	-1	-0.921	-0.962	16.211	0.001	0.001	0.000	0.000	0.000	0.000
279	A	439	ASN	0	-0.058	-0.038	18.332	0.066	0.066	0.000	0.000	0.000	0.000
280	A	440	ASN	0	0.008	0.005	17.410	0.035	0.035	0.000	0.000	0.000	0.000
281	A	441	PHE	0	0.011	0.012	10.335	-0.034	-0.034	0.000	0.000	0.000	0.000
282	A	442	PRO	0	0.000	0.012	9.910	0.125	0.125	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:108:ASN)