FMO DATABASE

FMODB ID: VQ881

Calculation Name: 1SW6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1SW6

Chain ID: A

ChEMBL ID:

UniProt ID: P09959

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	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	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3274356.693055
FMO2-HF: Nuclear repulsion	3175037.352065
FMO2-HF: Total energy	-99319.34099
FMO2-MP2: Total energy	-99606.760254

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:212:GLY)

Summations of interaction energy for fragment #1(A:212:GLY)

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.
0.334	2.391	0.03	-0.853	-1.234	-0.001

Interaction energy analysis for fragmet #1(A:212:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.030 / q_NPA : 0.007

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	214	ILE	0	0.028	0.027	3.826	-0.713	0.233	-0.008	-0.448	-0.490	0.000
4	A	215	ILE	0	-0.031	-0.018	6.769	0.468	0.468	0.000	0.000	0.000	0.000
5	A	216	THR	0	0.008	0.006	9.078	0.062	0.062	0.000	0.000	0.000	0.000
6	A	217	PHE	0	0.016	-0.008	12.187	0.060	0.060	0.000	0.000	0.000	0.000
7	A	218	THR	0	0.059	0.014	16.050	-0.009	-0.009	0.000	0.000	0.000	0.000
8	A	219	HIS	0	-0.023	-0.005	18.606	0.025	0.025	0.000	0.000	0.000	0.000
9	A	220	ASP	-1	-0.761	-0.853	20.181	-0.284	-0.284	0.000	0.000	0.000	0.000
10	A	221	LEU	0	-0.104	-0.048	18.011	0.007	0.007	0.000	0.000	0.000	0.000
11	A	222	THR	0	0.009	-0.005	22.430	0.003	0.003	0.000	0.000	0.000	0.000
12	A	223	SER	0	-0.006	-0.005	25.580	0.012	0.012	0.000	0.000	0.000	0.000
13	A	224	ASP	-1	-0.805	-0.898	26.818	-0.113	-0.113	0.000	0.000	0.000	0.000
14	A	225	PHE	0	-0.088	-0.046	28.321	0.001	0.001	0.000	0.000	0.000	0.000
15	A	226	LEU	0	0.006	0.000	22.976	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	227	SER	0	-0.034	-0.009	23.649	-0.010	-0.010	0.000	0.000	0.000	0.000
17	A	228	SER	0	-0.078	-0.045	25.753	0.005	0.005	0.000	0.000	0.000	0.000
18	A	229	PRO	0	0.005	0.016	25.837	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	230	LEU	0	0.046	0.009	19.553	0.003	0.003	0.000	0.000	0.000	0.000
20	A	231	LYS	1	0.920	0.985	24.094	0.124	0.124	0.000	0.000	0.000	0.000
21	A	232	ILE	0	0.021	0.013	24.903	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	233	MET	0	-0.060	-0.016	25.217	0.012	0.012	0.000	0.000	0.000	0.000
23	A	234	LYS	1	0.903	0.965	27.099	0.103	0.103	0.000	0.000	0.000	0.000
24	A	235	ALA	0	0.002	0.011	26.935	-0.005	-0.005	0.000	0.000	0.000	0.000
25	A	236	LEU	0	-0.021	-0.011	27.123	0.013	0.013	0.000	0.000	0.000	0.000
26	A	237	PRO	0	-0.003	0.000	29.605	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	238	SER	0	0.048	0.020	31.574	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	239	PRO	0	-0.005	0.001	30.677	0.008	0.008	0.000	0.000	0.000	0.000
29	A	240	VAL	0	0.007	-0.006	33.591	0.002	0.002	0.000	0.000	0.000	0.000
30	A	241	VAL	0	-0.026	-0.015	33.804	0.003	0.003	0.000	0.000	0.000	0.000
31	A	242	ASN	0	-0.039	-0.011	36.715	0.004	0.004	0.000	0.000	0.000	0.000
32	A	243	ASP	-1	-0.782	-0.903	37.812	-0.072	-0.072	0.000	0.000	0.000	0.000
33	A	244	ASN	0	0.006	-0.013	38.172	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	245	GLU	-1	-0.852	-0.938	39.248	-0.062	-0.062	0.000	0.000	0.000	0.000
35	A	246	GLN	0	-0.065	-0.033	34.511	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	247	LYS	1	0.894	0.970	34.446	0.083	0.083	0.000	0.000	0.000	0.000
37	A	248	MET	0	-0.004	0.013	34.883	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	249	LYS	1	0.797	0.898	32.390	0.090	0.090	0.000	0.000	0.000	0.000
39	A	250	LEU	0	-0.064	-0.028	28.158	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	251	GLU	-1	-0.902	-0.971	30.914	-0.092	-0.092	0.000	0.000	0.000	0.000
41	A	252	ALA	0	-0.023	0.002	32.719	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	253	PHE	0	-0.012	-0.029	24.854	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	254	LEU	0	0.010	-0.006	26.725	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	255	GLN	0	0.050	0.027	28.465	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	256	ARG	1	0.789	0.883	29.617	0.083	0.083	0.000	0.000	0.000	0.000
46	A	257	LEU	0	-0.070	-0.016	23.543	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	258	LEU	0	-0.044	-0.016	25.676	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	259	PHE	0	-0.068	-0.015	27.508	0.005	0.005	0.000	0.000	0.000	0.000
49	A	291	SER	0	0.006	-0.011	21.794	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	292	PHE	0	0.075	0.037	20.300	0.004	0.004	0.000	0.000	0.000	0.000
51	A	293	ASP	-1	-0.877	-0.954	22.169	-0.127	-0.127	0.000	0.000	0.000	0.000
52	A	294	SER	0	-0.084	-0.036	23.833	0.010	0.010	0.000	0.000	0.000	0.000
53	A	295	LEU	0	0.044	0.016	24.884	0.004	0.004	0.000	0.000	0.000	0.000
54	A	296	LEU	0	-0.001	0.011	24.148	0.002	0.002	0.000	0.000	0.000	0.000
55	A	297	GLN	0	-0.059	-0.037	27.390	0.004	0.004	0.000	0.000	0.000	0.000
56	A	298	GLU	-1	-0.846	-0.907	30.003	-0.076	-0.076	0.000	0.000	0.000	0.000
57	A	299	VAL	0	0.006	-0.004	29.728	0.005	0.005	0.000	0.000	0.000	0.000
58	A	300	ASN	0	0.048	0.006	30.002	0.001	0.001	0.000	0.000	0.000	0.000
59	A	301	ASP	-1	-0.891	-0.927	33.426	-0.064	-0.064	0.000	0.000	0.000	0.000
60	A	302	ALA	0	-0.057	-0.029	35.718	0.004	0.004	0.000	0.000	0.000	0.000
61	A	303	PHE	0	-0.041	-0.021	35.627	0.002	0.002	0.000	0.000	0.000	0.000
62	A	304	PRO	0	-0.003	0.012	36.619	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	305	ASN	0	-0.022	-0.014	38.303	0.000	0.000	0.000	0.000	0.000	0.000
64	A	306	THR	0	0.034	0.029	36.262	0.000	0.000	0.000	0.000	0.000	0.000
65	A	307	GLN	0	0.004	0.005	32.284	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	308	LEU	0	0.004	0.006	27.443	0.001	0.001	0.000	0.000	0.000	0.000
67	A	309	ASN	0	0.006	0.006	29.689	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	310	LEU	0	0.043	0.002	23.382	0.003	0.003	0.000	0.000	0.000	0.000
69	A	311	ASN	0	-0.016	0.014	25.588	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	312	ILE	0	0.006	0.000	28.316	0.008	0.008	0.000	0.000	0.000	0.000
71	A	313	PRO	0	-0.023	0.001	30.562	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	314	VAL	0	0.012	-0.025	29.783	0.006	0.006	0.000	0.000	0.000	0.000
73	A	315	ASP	-1	-0.775	-0.855	32.252	-0.110	-0.110	0.000	0.000	0.000	0.000
74	A	316	GLU	-1	-0.958	-0.986	34.676	-0.077	-0.077	0.000	0.000	0.000	0.000
75	A	317	HIS	0	-0.020	-0.013	33.122	0.000	0.000	0.000	0.000	0.000	0.000
76	A	318	GLY	0	0.018	0.017	33.023	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	319	ASN	0	-0.084	-0.060	28.832	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	320	THR	0	0.025	0.013	25.729	0.002	0.002	0.000	0.000	0.000	0.000
79	A	321	PRO	0	0.073	0.013	25.014	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	322	LEU	0	0.025	0.013	19.271	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	323	HIS	0	-0.007	0.001	22.120	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	324	TRP	0	-0.012	-0.011	24.299	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	325	LEU	0	0.018	0.000	20.834	0.000	0.000	0.000	0.000	0.000	0.000
84	A	326	THR	0	-0.004	0.000	19.102	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	327	SER	0	-0.030	-0.011	20.518	-0.007	-0.007	0.000	0.000	0.000	0.000
86	A	328	ILE	0	-0.027	-0.014	21.897	0.009	0.009	0.000	0.000	0.000	0.000
87	A	329	ALA	0	-0.016	0.008	18.312	0.004	0.004	0.000	0.000	0.000	0.000
88	A	330	ASN	0	0.025	0.027	17.922	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	331	LEU	0	0.015	-0.009	10.663	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	332	GLU	-1	-0.882	-0.951	13.233	-0.380	-0.380	0.000	0.000	0.000	0.000
91	A	333	LEU	0	0.020	-0.002	15.403	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	334	VAL	0	-0.006	0.016	15.504	0.004	0.004	0.000	0.000	0.000	0.000
93	A	335	LYS	1	0.895	0.947	9.622	0.586	0.586	0.000	0.000	0.000	0.000
94	A	336	HIS	0	-0.002	0.003	14.604	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	337	LEU	0	0.017	0.003	17.359	0.017	0.017	0.000	0.000	0.000	0.000
96	A	338	VAL	0	-0.016	0.001	15.475	0.015	0.015	0.000	0.000	0.000	0.000
97	A	339	LYS	1	0.928	0.965	15.308	0.277	0.277	0.000	0.000	0.000	0.000
98	A	340	HIS	0	-0.075	-0.046	17.251	0.038	0.038	0.000	0.000	0.000	0.000
99	A	341	GLY	0	0.032	0.023	20.446	0.025	0.025	0.000	0.000	0.000	0.000
100	A	342	SER	0	-0.029	-0.010	20.862	0.016	0.016	0.000	0.000	0.000	0.000
101	A	343	ASN	0	-0.018	-0.007	21.078	-0.038	-0.038	0.000	0.000	0.000	0.000
102	A	344	ARG	1	0.804	0.850	15.082	0.422	0.422	0.000	0.000	0.000	0.000
103	A	345	LEU	0	-0.001	-0.017	21.297	0.000	0.000	0.000	0.000	0.000	0.000
104	A	346	TYR	0	-0.031	0.001	23.982	0.013	0.013	0.000	0.000	0.000	0.000
105	A	347	GLY	0	0.014	0.001	26.319	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	348	ASP	-1	-0.770	-0.869	28.528	-0.126	-0.126	0.000	0.000	0.000	0.000
107	A	349	ASN	0	-0.013	-0.031	30.753	0.000	0.000	0.000	0.000	0.000	0.000
108	A	350	MET	0	-0.041	-0.014	32.069	0.009	0.009	0.000	0.000	0.000	0.000
109	A	351	GLY	0	-0.029	-0.016	30.808	0.002	0.002	0.000	0.000	0.000	0.000
110	A	352	GLU	-1	-0.864	-0.944	27.492	-0.141	-0.141	0.000	0.000	0.000	0.000
111	A	353	SER	0	0.068	0.044	23.068	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	354	CYS	0	0.033	0.012	19.731	0.004	0.004	0.000	0.000	0.000	0.000
113	A	355	LEU	0	0.028	0.004	16.771	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	356	VAL	0	-0.006	-0.006	20.127	0.002	0.002	0.000	0.000	0.000	0.000
115	A	357	LYS	1	0.857	0.935	23.238	0.162	0.162	0.000	0.000	0.000	0.000
116	A	358	ALA	0	-0.021	-0.002	18.634	0.007	0.007	0.000	0.000	0.000	0.000
117	A	359	VAL	0	-0.018	-0.010	19.840	0.005	0.005	0.000	0.000	0.000	0.000
118	A	360	LYS	1	0.836	0.943	22.074	0.147	0.147	0.000	0.000	0.000	0.000
119	A	361	SER	0	-0.018	0.011	23.874	0.012	0.012	0.000	0.000	0.000	0.000
120	A	362	VAL	0	0.059	0.024	23.122	-0.015	-0.015	0.000	0.000	0.000	0.000
121	A	363	ASN	0	0.026	0.020	22.192	0.000	0.000	0.000	0.000	0.000	0.000
122	A	364	ASN	0	0.048	0.008	17.200	-0.040	-0.040	0.000	0.000	0.000	0.000
123	A	365	TYR	0	-0.021	-0.003	17.212	-0.021	-0.021	0.000	0.000	0.000	0.000
124	A	366	ASP	-1	-0.890	-0.946	18.763	-0.134	-0.134	0.000	0.000	0.000	0.000
125	A	367	SER	0	-0.064	-0.038	18.006	0.014	0.014	0.000	0.000	0.000	0.000
126	A	368	GLY	0	-0.028	-0.001	15.380	-0.013	-0.013	0.000	0.000	0.000	0.000
127	A	369	THR	0	-0.014	-0.014	13.042	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	370	PHE	0	-0.005	-0.006	12.808	-0.089	-0.089	0.000	0.000	0.000	0.000
129	A	371	GLU	-1	-0.802	-0.901	7.831	-0.696	-0.696	0.000	0.000	0.000	0.000
130	A	372	ALA	0	-0.004	-0.005	8.213	-0.161	-0.161	0.000	0.000	0.000	0.000
131	A	373	LEU	0	-0.008	-0.011	9.252	-0.082	-0.082	0.000	0.000	0.000	0.000
132	A	374	LEU	0	0.017	0.014	10.644	0.029	0.029	0.000	0.000	0.000	0.000
133	A	375	ASP	-1	-0.797	-0.869	6.065	-2.520	-2.520	0.000	0.000	0.000	0.000
134	A	376	TYR	0	-0.004	-0.016	8.577	0.035	0.035	0.000	0.000	0.000	0.000
135	A	377	LEU	0	-0.007	-0.020	12.389	0.100	0.100	0.000	0.000	0.000	0.000
136	A	378	TYR	0	-0.017	-0.036	11.873	0.055	0.055	0.000	0.000	0.000	0.000
137	A	379	PRO	0	0.007	0.008	14.795	0.061	0.061	0.000	0.000	0.000	0.000
138	A	380	CYS	0	-0.020	-0.019	17.869	0.035	0.035	0.000	0.000	0.000	0.000
139	A	381	LEU	0	-0.043	-0.012	14.841	0.031	0.031	0.000	0.000	0.000	0.000
140	A	382	ILE	0	-0.029	-0.008	19.257	0.025	0.025	0.000	0.000	0.000	0.000
141	A	383	LEU	0	-0.038	-0.010	21.984	0.020	0.020	0.000	0.000	0.000	0.000
142	A	384	GLU	-1	-0.933	-0.951	24.494	-0.117	-0.117	0.000	0.000	0.000	0.000
143	A	385	ASP	-1	-0.744	-0.873	27.551	-0.121	-0.121	0.000	0.000	0.000	0.000
144	A	386	SER	0	-0.056	-0.049	29.922	0.007	0.007	0.000	0.000	0.000	0.000
145	A	387	MET	0	-0.075	-0.032	32.606	0.009	0.009	0.000	0.000	0.000	0.000
146	A	388	ASN	0	-0.027	-0.024	31.241	0.001	0.001	0.000	0.000	0.000	0.000
147	A	389	ARG	1	0.878	0.947	29.102	0.097	0.097	0.000	0.000	0.000	0.000
148	A	390	THR	0	0.067	0.024	24.408	-0.012	-0.012	0.000	0.000	0.000	0.000
149	A	391	ILE	0	0.048	0.007	19.634	0.007	0.007	0.000	0.000	0.000	0.000
150	A	392	LEU	0	0.059	0.013	20.877	0.001	0.001	0.000	0.000	0.000	0.000
151	A	393	HIS	0	-0.026	-0.014	23.756	0.002	0.002	0.000	0.000	0.000	0.000
152	A	394	HIS	0	-0.021	-0.015	24.928	0.009	0.009	0.000	0.000	0.000	0.000
153	A	395	ILE	0	-0.010	0.018	19.926	0.004	0.004	0.000	0.000	0.000	0.000
154	A	396	ILE	0	0.015	0.005	24.306	0.008	0.008	0.000	0.000	0.000	0.000
155	A	397	ILE	0	-0.029	0.020	27.292	0.009	0.009	0.000	0.000	0.000	0.000
156	A	398	THR	0	-0.006	-0.024	25.597	0.011	0.011	0.000	0.000	0.000	0.000
157	A	399	SER	0	-0.102	-0.083	26.760	0.008	0.008	0.000	0.000	0.000	0.000
158	A	400	GLY	0	-0.004	0.005	28.116	0.007	0.007	0.000	0.000	0.000	0.000
159	A	401	MET	0	-0.054	-0.012	30.410	0.009	0.009	0.000	0.000	0.000	0.000
160	A	402	THR	0	0.035	-0.001	31.073	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	403	GLY	0	-0.022	-0.017	30.616	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	404	CYS	0	-0.004	0.007	27.031	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	405	SER	0	-0.001	0.005	26.204	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	406	ALA	0	0.009	0.001	24.128	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	407	ALA	0	0.047	0.022	21.756	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	408	ALA	0	0.027	0.021	21.112	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	409	LYS	1	0.911	0.968	21.752	0.080	0.080	0.000	0.000	0.000	0.000
168	A	410	TYR	0	0.010	0.000	14.361	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	411	TYR	0	-0.021	-0.037	17.186	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	412	LEU	0	0.016	0.014	17.228	-0.030	-0.030	0.000	0.000	0.000	0.000
171	A	413	ASP	-1	-0.810	-0.899	17.101	-0.127	-0.127	0.000	0.000	0.000	0.000
172	A	414	ILE	0	-0.050	-0.004	11.847	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	415	LEU	0	-0.020	-0.006	12.729	-0.064	-0.064	0.000	0.000	0.000	0.000
174	A	416	MET	0	0.006	0.006	14.108	-0.030	-0.030	0.000	0.000	0.000	0.000
175	A	417	GLY	0	0.019	0.003	12.504	0.015	0.015	0.000	0.000	0.000	0.000
176	A	418	TRP	0	-0.017	-0.029	8.093	0.168	0.168	0.000	0.000	0.000	0.000
177	A	419	ILE	0	-0.013	-0.008	9.972	-0.048	-0.048	0.000	0.000	0.000	0.000
178	A	420	VAL	0	-0.046	-0.019	12.162	0.021	0.021	0.000	0.000	0.000	0.000
179	A	421	LYS	1	0.823	0.898	7.349	0.510	0.510	0.000	0.000	0.000	0.000
180	A	422	LYS	1	0.884	0.953	7.032	0.537	0.537	0.000	0.000	0.000	0.000
181	A	423	GLN	0	-0.034	0.000	8.089	-0.020	-0.020	0.000	0.000	0.000	0.000
182	A	424	ASN	0	-0.062	-0.026	8.193	-0.047	-0.047	0.000	0.000	0.000	0.000
183	A	425	ARG	1	0.775	0.867	2.966	4.493	5.434	0.039	-0.375	-0.605	-0.001
184	A	426	PRO	0	-0.025	0.008	4.727	-0.458	-0.288	-0.001	-0.030	-0.139	0.000
185	A	427	ILE	0	0.073	0.030	6.634	-0.761	-0.761	0.000	0.000	0.000	0.000
186	A	428	GLN	0	-0.065	-0.028	7.695	0.249	0.249	0.000	0.000	0.000	0.000
187	A	429	SER	0	0.013	0.015	10.361	-0.116	-0.116	0.000	0.000	0.000	0.000
188	A	430	GLY	0	-0.009	0.001	12.536	0.077	0.077	0.000	0.000	0.000	0.000
189	A	447	ASP	-1	-0.786	-0.874	15.207	-0.384	-0.384	0.000	0.000	0.000	0.000
190	A	448	SER	0	0.039	0.016	16.922	0.005	0.005	0.000	0.000	0.000	0.000
191	A	449	ILE	0	0.002	0.006	16.731	0.016	0.016	0.000	0.000	0.000	0.000
192	A	450	LEU	0	-0.041	-0.026	10.573	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	451	GLU	-1	-0.878	-0.959	14.011	-0.334	-0.334	0.000	0.000	0.000	0.000
194	A	452	ASN	0	-0.127	-0.060	16.065	0.046	0.046	0.000	0.000	0.000	0.000
195	A	453	LEU	0	0.022	0.025	15.181	0.021	0.021	0.000	0.000	0.000	0.000
196	A	454	ASP	-1	-0.784	-0.889	14.992	-0.156	-0.156	0.000	0.000	0.000	0.000
197	A	455	LEU	0	0.056	0.008	16.569	0.001	0.001	0.000	0.000	0.000	0.000
198	A	456	LYS	1	0.880	0.923	18.034	0.075	0.075	0.000	0.000	0.000	0.000
199	A	457	TRP	0	-0.004	0.008	19.655	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	458	ILE	0	0.033	0.013	17.618	0.002	0.002	0.000	0.000	0.000	0.000
201	A	459	ILE	0	-0.018	-0.008	20.791	0.007	0.007	0.000	0.000	0.000	0.000
202	A	460	ALA	0	-0.043	-0.030	23.515	0.005	0.005	0.000	0.000	0.000	0.000
203	A	461	ASN	0	-0.060	-0.026	23.527	0.012	0.012	0.000	0.000	0.000	0.000
204	A	462	MET	0	-0.013	-0.002	19.990	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	463	LEU	0	-0.027	-0.008	23.606	0.003	0.003	0.000	0.000	0.000	0.000
206	A	464	ASN	0	0.015	0.007	25.037	0.005	0.005	0.000	0.000	0.000	0.000
207	A	465	ALA	0	0.018	0.023	27.631	0.007	0.007	0.000	0.000	0.000	0.000
208	A	466	GLN	0	-0.089	-0.058	29.345	0.000	0.000	0.000	0.000	0.000	0.000
209	A	467	ASP	-1	-0.726	-0.856	31.970	-0.086	-0.086	0.000	0.000	0.000	0.000
210	A	468	SER	0	-0.011	-0.022	33.201	0.007	0.007	0.000	0.000	0.000	0.000
211	A	469	ASN	0	-0.056	-0.020	36.382	0.006	0.006	0.000	0.000	0.000	0.000
212	A	470	GLY	0	0.012	0.003	36.441	0.005	0.005	0.000	0.000	0.000	0.000
213	A	471	ASP	-1	-0.778	-0.867	34.273	-0.062	-0.062	0.000	0.000	0.000	0.000
214	A	472	THR	0	0.086	0.064	30.539	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	473	CYS	0	0.000	-0.009	26.795	0.002	0.002	0.000	0.000	0.000	0.000
216	A	474	LEU	0	0.084	0.039	29.325	0.002	0.002	0.000	0.000	0.000	0.000
217	A	475	ASN	0	-0.007	-0.014	30.689	0.006	0.006	0.000	0.000	0.000	0.000
218	A	476	ILE	0	-0.044	-0.016	31.118	0.003	0.003	0.000	0.000	0.000	0.000
219	A	477	ALA	0	0.001	-0.011	29.929	0.002	0.002	0.000	0.000	0.000	0.000
220	A	478	ALA	0	-0.015	-0.008	32.046	0.003	0.003	0.000	0.000	0.000	0.000
221	A	479	ARG	1	0.826	0.908	35.066	0.065	0.065	0.000	0.000	0.000	0.000
222	A	480	LEU	0	-0.060	-0.015	31.560	0.002	0.002	0.000	0.000	0.000	0.000
223	A	481	GLY	0	0.012	0.022	35.513	0.002	0.002	0.000	0.000	0.000	0.000
224	A	482	ASN	0	-0.018	-0.026	28.768	0.007	0.007	0.000	0.000	0.000	0.000
225	A	483	ILE	0	0.075	0.027	31.626	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	484	SER	0	-0.050	-0.007	27.311	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	485	ILE	0	0.004	-0.012	24.644	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	486	VAL	0	0.000	0.009	27.318	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	487	ASP	-1	-0.844	-0.935	29.083	-0.041	-0.041	0.000	0.000	0.000	0.000
230	A	488	ALA	0	-0.043	-0.010	23.503	0.001	0.001	0.000	0.000	0.000	0.000
231	A	489	LEU	0	-0.012	-0.018	24.305	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	490	LEU	0	-0.018	-0.006	26.021	0.001	0.001	0.000	0.000	0.000	0.000
233	A	491	ASP	-1	-0.906	-0.940	25.171	-0.032	-0.032	0.000	0.000	0.000	0.000
234	A	492	TYR	0	-0.149	-0.099	18.972	0.001	0.001	0.000	0.000	0.000	0.000
235	A	493	GLY	0	-0.032	-0.022	23.870	-0.003	-0.003	0.000	0.000	0.000	0.000
236	A	494	ALA	0	-0.080	-0.026	26.961	0.000	0.000	0.000	0.000	0.000	0.000
237	A	495	ASP	-1	-0.818	-0.921	28.427	-0.040	-0.040	0.000	0.000	0.000	0.000
238	A	496	PRO	0	-0.006	-0.018	31.929	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	497	PHE	0	-0.035	-0.038	34.603	0.003	0.003	0.000	0.000	0.000	0.000
240	A	498	ILE	0	-0.016	0.005	32.386	0.001	0.001	0.000	0.000	0.000	0.000
241	A	499	ALA	0	-0.019	-0.015	36.376	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	500	ASN	0	0.014	0.005	37.942	0.000	0.000	0.000	0.000	0.000	0.000
243	A	501	LYS	1	0.823	0.894	39.230	0.065	0.065	0.000	0.000	0.000	0.000
244	A	502	SER	0	-0.068	-0.040	42.137	0.001	0.001	0.000	0.000	0.000	0.000
245	A	503	GLY	0	-0.040	-0.012	43.333	0.002	0.002	0.000	0.000	0.000	0.000
246	A	504	LEU	0	-0.009	0.004	41.214	0.002	0.002	0.000	0.000	0.000	0.000
247	A	505	ARG	1	0.855	0.932	38.498	0.032	0.032	0.000	0.000	0.000	0.000
248	A	506	PRO	0	0.051	0.038	34.219	0.002	0.002	0.000	0.000	0.000	0.000
249	A	507	VAL	0	0.004	0.011	36.886	0.002	0.002	0.000	0.000	0.000	0.000
250	A	508	ASP	-1	-0.850	-0.917	39.092	-0.034	-0.034	0.000	0.000	0.000	0.000
251	A	509	PHE	0	-0.082	-0.048	38.333	0.001	0.001	0.000	0.000	0.000	0.000
252	A	510	GLY	0	-0.029	-0.008	39.327	0.000	0.000	0.000	0.000	0.000	0.000
253	A	511	ALA	0	-0.008	0.009	34.137	0.001	0.001	0.000	0.000	0.000	0.000
254	A	512	GLY	0	0.014	-0.002	35.098	0.001	0.001	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:212:GLY)