FMO DATABASE

FMODB ID: G5LL1

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3282185.920346
FMO2-HF: Nuclear repulsion	3182864.90375
FMO2-HF: Total energy	-99321.016596
FMO2-MP2: Total energy	-99608.211542

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.
0.571	2.951	0.019	-1.169	-1.23	0.003

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 : 0.066 / q_NPA : 0.033

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	0.016	0.020	3.871	-1.078	0.300	-0.004	-0.807	-0.568	0.003
4	A	215	ILE	0	-0.036	-0.021	6.810	0.403	0.403	0.000	0.000	0.000	0.000
5	A	216	THR	0	0.035	0.018	9.241	0.185	0.185	0.000	0.000	0.000	0.000
6	A	217	PHE	0	0.016	-0.006	12.456	0.079	0.079	0.000	0.000	0.000	0.000
7	A	218	THR	0	0.053	0.011	16.239	-0.018	-0.018	0.000	0.000	0.000	0.000
8	A	219	HIS	0	-0.005	0.003	18.709	0.019	0.019	0.000	0.000	0.000	0.000
9	A	220	ASP	-1	-0.758	-0.844	20.356	-0.347	-0.347	0.000	0.000	0.000	0.000
10	A	221	LEU	0	-0.059	-0.028	17.938	0.002	0.002	0.000	0.000	0.000	0.000
11	A	222	THR	0	0.006	-0.004	22.533	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	223	SER	0	0.001	0.011	25.681	0.011	0.011	0.000	0.000	0.000	0.000
13	A	224	ASP	-1	-0.819	-0.910	27.160	-0.215	-0.215	0.000	0.000	0.000	0.000
14	A	225	PHE	0	-0.033	-0.026	28.971	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	226	LEU	0	-0.005	0.004	23.319	-0.006	-0.006	0.000	0.000	0.000	0.000
16	A	227	SER	0	-0.003	0.006	24.084	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	228	SER	0	-0.053	-0.024	26.051	0.007	0.007	0.000	0.000	0.000	0.000
18	A	229	PRO	0	0.004	0.000	26.355	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	230	LEU	0	0.030	0.025	20.494	0.020	0.020	0.000	0.000	0.000	0.000
20	A	231	LYS	1	0.817	0.915	24.834	0.266	0.266	0.000	0.000	0.000	0.000
21	A	232	ILE	0	0.032	0.011	25.060	-0.015	-0.015	0.000	0.000	0.000	0.000
22	A	233	MET	0	-0.051	-0.012	26.114	0.015	0.015	0.000	0.000	0.000	0.000
23	A	234	LYS	1	0.780	0.860	27.697	0.149	0.149	0.000	0.000	0.000	0.000
24	A	235	ALA	0	0.002	0.009	27.432	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	236	LEU	0	-0.008	-0.001	27.268	0.016	0.016	0.000	0.000	0.000	0.000
26	A	237	PRO	0	0.005	-0.001	29.960	0.002	0.002	0.000	0.000	0.000	0.000
27	A	238	SER	0	0.017	0.000	32.069	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	239	PRO	0	-0.005	0.012	30.850	0.007	0.007	0.000	0.000	0.000	0.000
29	A	240	VAL	0	0.016	-0.003	33.970	0.006	0.006	0.000	0.000	0.000	0.000
30	A	241	VAL	0	-0.045	-0.026	33.776	0.002	0.002	0.000	0.000	0.000	0.000
31	A	242	ASN	0	-0.045	-0.020	37.044	0.006	0.006	0.000	0.000	0.000	0.000
32	A	243	ASP	-1	-0.788	-0.874	37.825	-0.059	-0.059	0.000	0.000	0.000	0.000
33	A	244	ASN	0	0.025	-0.003	38.230	0.001	0.001	0.000	0.000	0.000	0.000
34	A	245	GLU	-1	-0.834	-0.907	39.343	-0.041	-0.041	0.000	0.000	0.000	0.000
35	A	246	GLN	0	-0.038	-0.041	34.463	-0.006	-0.006	0.000	0.000	0.000	0.000
36	A	247	LYS	1	0.771	0.884	34.552	0.062	0.062	0.000	0.000	0.000	0.000
37	A	248	MET	0	0.007	0.008	35.002	0.002	0.002	0.000	0.000	0.000	0.000
38	A	249	LYS	1	0.741	0.874	32.766	0.054	0.054	0.000	0.000	0.000	0.000
39	A	250	LEU	0	-0.029	-0.010	28.078	0.001	0.001	0.000	0.000	0.000	0.000
40	A	251	GLU	-1	-0.847	-0.920	30.985	-0.052	-0.052	0.000	0.000	0.000	0.000
41	A	252	ALA	0	-0.014	0.002	32.702	0.005	0.005	0.000	0.000	0.000	0.000
42	A	253	PHE	0	-0.003	-0.009	24.912	0.004	0.004	0.000	0.000	0.000	0.000
43	A	254	LEU	0	0.014	0.002	27.071	0.004	0.004	0.000	0.000	0.000	0.000
44	A	255	GLN	0	0.033	0.011	28.650	0.002	0.002	0.000	0.000	0.000	0.000
45	A	256	ARG	1	0.746	0.816	30.384	0.009	0.009	0.000	0.000	0.000	0.000
46	A	257	LEU	0	-0.058	-0.016	23.576	0.008	0.008	0.000	0.000	0.000	0.000
47	A	258	LEU	0	-0.058	-0.019	25.744	0.006	0.006	0.000	0.000	0.000	0.000
48	A	259	PHE	0	-0.076	-0.019	27.783	0.013	0.013	0.000	0.000	0.000	0.000
49	A	291	SER	0	0.009	-0.003	21.467	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	292	PHE	0	0.102	0.052	20.379	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	293	ASP	-1	-0.794	-0.916	20.698	-0.061	-0.061	0.000	0.000	0.000	0.000
52	A	294	SER	0	-0.079	-0.049	23.515	0.002	0.002	0.000	0.000	0.000	0.000
53	A	295	LEU	0	0.044	0.015	25.038	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	296	LEU	0	-0.029	-0.001	23.965	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	297	GLN	0	-0.057	-0.022	27.137	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	298	GLU	-1	-0.784	-0.843	29.833	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	299	VAL	0	0.028	0.004	29.766	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	300	ASN	0	-0.038	-0.038	29.960	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	301	ASP	-1	-0.857	-0.922	33.398	-0.014	-0.014	0.000	0.000	0.000	0.000
60	A	302	ALA	0	-0.064	-0.030	35.414	0.001	0.001	0.000	0.000	0.000	0.000
61	A	303	PHE	0	-0.026	-0.008	35.623	0.000	0.000	0.000	0.000	0.000	0.000
62	A	304	PRO	0	0.029	0.024	37.041	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	305	ASN	0	-0.067	-0.036	38.699	0.000	0.000	0.000	0.000	0.000	0.000
64	A	306	THR	0	0.058	0.023	36.829	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	307	GLN	0	-0.017	0.005	31.523	0.003	0.003	0.000	0.000	0.000	0.000
66	A	308	LEU	0	0.014	0.006	27.887	0.000	0.000	0.000	0.000	0.000	0.000
67	A	309	ASN	0	-0.001	-0.011	29.484	-0.017	-0.017	0.000	0.000	0.000	0.000
68	A	310	LEU	0	0.041	0.011	23.511	0.008	0.008	0.000	0.000	0.000	0.000
69	A	311	ASN	0	-0.045	-0.015	25.741	-0.015	-0.015	0.000	0.000	0.000	0.000
70	A	312	ILE	0	-0.001	-0.001	28.574	0.004	0.004	0.000	0.000	0.000	0.000
71	A	313	PRO	0	-0.002	0.015	30.620	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	314	VAL	0	0.031	-0.004	29.716	0.008	0.008	0.000	0.000	0.000	0.000
73	A	315	ASP	-1	-0.758	-0.855	32.483	-0.075	-0.075	0.000	0.000	0.000	0.000
74	A	316	GLU	-1	-0.874	-0.940	35.081	-0.056	-0.056	0.000	0.000	0.000	0.000
75	A	317	HIS	0	-0.094	-0.051	33.557	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	318	GLY	0	0.039	0.024	33.312	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	319	ASN	0	-0.080	-0.056	28.823	-0.021	-0.021	0.000	0.000	0.000	0.000
78	A	320	THR	0	0.041	0.004	25.838	0.005	0.005	0.000	0.000	0.000	0.000
79	A	321	PRO	0	0.063	0.004	25.090	0.002	0.002	0.000	0.000	0.000	0.000
80	A	322	LEU	0	0.018	0.019	19.125	0.004	0.004	0.000	0.000	0.000	0.000
81	A	323	HIS	0	0.000	0.027	22.363	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	324	TRP	0	-0.007	-0.009	24.486	0.004	0.004	0.000	0.000	0.000	0.000
83	A	325	LEU	0	0.003	-0.005	21.348	0.009	0.009	0.000	0.000	0.000	0.000
84	A	326	THR	0	-0.001	-0.019	19.074	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	327	SER	0	0.002	0.005	20.845	0.003	0.003	0.000	0.000	0.000	0.000
86	A	328	ILE	0	-0.073	-0.018	23.041	0.011	0.011	0.000	0.000	0.000	0.000
87	A	329	ALA	0	0.009	0.017	18.553	0.020	0.020	0.000	0.000	0.000	0.000
88	A	330	ASN	0	0.027	0.021	18.189	0.018	0.018	0.000	0.000	0.000	0.000
89	A	331	LEU	0	0.034	0.002	11.159	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	332	GLU	-1	-0.813	-0.886	13.109	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	333	LEU	0	0.022	-0.002	15.572	-0.024	-0.024	0.000	0.000	0.000	0.000
92	A	334	VAL	0	-0.002	0.013	16.111	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	335	LYS	1	0.807	0.892	10.065	0.047	0.047	0.000	0.000	0.000	0.000
94	A	336	HIS	0	-0.004	-0.005	14.918	-0.050	-0.050	0.000	0.000	0.000	0.000
95	A	337	LEU	0	0.003	0.012	17.610	0.000	0.000	0.000	0.000	0.000	0.000
96	A	338	VAL	0	-0.006	0.001	15.696	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	339	LYS	1	0.790	0.908	15.602	0.105	0.105	0.000	0.000	0.000	0.000
98	A	340	HIS	0	-0.034	-0.016	17.445	0.027	0.027	0.000	0.000	0.000	0.000
99	A	341	GLY	0	0.036	0.025	20.542	0.019	0.019	0.000	0.000	0.000	0.000
100	A	342	SER	0	-0.031	-0.026	21.203	0.019	0.019	0.000	0.000	0.000	0.000
101	A	343	ASN	0	-0.026	-0.018	21.314	-0.053	-0.053	0.000	0.000	0.000	0.000
102	A	344	ARG	1	0.785	0.833	15.431	0.531	0.531	0.000	0.000	0.000	0.000
103	A	345	LEU	0	-0.005	0.002	21.521	-0.003	-0.003	0.000	0.000	0.000	0.000
104	A	346	TYR	0	-0.027	0.002	24.300	0.014	0.014	0.000	0.000	0.000	0.000
105	A	347	GLY	0	-0.004	-0.011	26.228	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	348	ASP	-1	-0.772	-0.862	28.683	-0.117	-0.117	0.000	0.000	0.000	0.000
107	A	349	ASN	0	-0.024	-0.031	31.081	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	350	MET	0	-0.009	0.010	32.564	0.007	0.007	0.000	0.000	0.000	0.000
109	A	351	GLY	0	0.008	0.019	31.142	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	352	GLU	-1	-0.811	-0.893	27.768	-0.138	-0.138	0.000	0.000	0.000	0.000
111	A	353	SER	0	0.067	0.032	23.191	0.008	0.008	0.000	0.000	0.000	0.000
112	A	354	CYS	0	-0.013	0.001	20.899	0.000	0.000	0.000	0.000	0.000	0.000
113	A	355	LEU	0	0.045	0.004	16.919	0.015	0.015	0.000	0.000	0.000	0.000
114	A	356	VAL	0	-0.013	-0.008	20.500	0.007	0.007	0.000	0.000	0.000	0.000
115	A	357	LYS	1	0.799	0.876	23.694	0.141	0.141	0.000	0.000	0.000	0.000
116	A	358	ALA	0	-0.019	-0.001	18.906	0.016	0.016	0.000	0.000	0.000	0.000
117	A	359	VAL	0	-0.023	-0.004	19.939	0.014	0.014	0.000	0.000	0.000	0.000
118	A	360	LYS	1	0.801	0.901	22.224	0.132	0.132	0.000	0.000	0.000	0.000
119	A	361	SER	0	-0.021	0.003	23.772	0.011	0.011	0.000	0.000	0.000	0.000
120	A	362	VAL	0	0.048	0.028	23.390	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	363	ASN	0	0.051	0.035	22.053	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	364	ASN	0	0.035	0.006	17.471	0.008	0.008	0.000	0.000	0.000	0.000
123	A	365	TYR	0	-0.027	-0.002	17.045	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	366	ASP	-1	-0.886	-0.955	18.722	0.035	0.035	0.000	0.000	0.000	0.000
125	A	367	SER	0	-0.066	-0.042	17.769	0.033	0.033	0.000	0.000	0.000	0.000
126	A	368	GLY	0	-0.037	-0.013	15.102	0.036	0.036	0.000	0.000	0.000	0.000
127	A	369	THR	0	-0.016	-0.009	13.092	0.013	0.013	0.000	0.000	0.000	0.000
128	A	370	PHE	0	0.015	0.005	12.567	-0.094	-0.094	0.000	0.000	0.000	0.000
129	A	371	GLU	-1	-0.796	-0.895	8.069	-0.784	-0.784	0.000	0.000	0.000	0.000
130	A	372	ALA	0	0.002	-0.005	8.380	-0.212	-0.212	0.000	0.000	0.000	0.000
131	A	373	LEU	0	0.013	0.004	9.318	-0.075	-0.075	0.000	0.000	0.000	0.000
132	A	374	LEU	0	0.024	0.014	11.159	-0.021	-0.021	0.000	0.000	0.000	0.000
133	A	375	ASP	-1	-0.781	-0.848	6.212	-2.945	-2.945	0.000	0.000	0.000	0.000
134	A	376	TYR	0	-0.010	-0.008	9.025	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	377	LEU	0	0.009	-0.008	12.799	0.073	0.073	0.000	0.000	0.000	0.000
136	A	378	TYR	0	-0.004	-0.031	12.506	0.054	0.054	0.000	0.000	0.000	0.000
137	A	379	PRO	0	-0.015	-0.007	15.312	0.054	0.054	0.000	0.000	0.000	0.000
138	A	380	CYS	0	-0.053	-0.033	18.551	0.042	0.042	0.000	0.000	0.000	0.000
139	A	381	LEU	0	-0.015	-0.002	15.305	0.039	0.039	0.000	0.000	0.000	0.000
140	A	382	ILE	0	-0.052	-0.018	19.796	0.027	0.027	0.000	0.000	0.000	0.000
141	A	383	LEU	0	-0.005	0.007	22.413	0.025	0.025	0.000	0.000	0.000	0.000
142	A	384	GLU	-1	-0.835	-0.905	25.007	-0.167	-0.167	0.000	0.000	0.000	0.000
143	A	385	ASP	-1	-0.748	-0.852	28.140	-0.139	-0.139	0.000	0.000	0.000	0.000
144	A	386	SER	0	-0.039	-0.050	30.576	0.001	0.001	0.000	0.000	0.000	0.000
145	A	387	MET	0	-0.095	-0.036	33.374	0.010	0.010	0.000	0.000	0.000	0.000
146	A	388	ASN	0	0.021	0.013	31.992	0.009	0.009	0.000	0.000	0.000	0.000
147	A	389	ARG	1	0.809	0.904	29.563	0.107	0.107	0.000	0.000	0.000	0.000
148	A	390	THR	0	0.058	0.004	25.050	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	391	ILE	0	0.052	0.008	20.026	0.016	0.016	0.000	0.000	0.000	0.000
150	A	392	LEU	0	0.050	0.023	21.302	0.012	0.012	0.000	0.000	0.000	0.000
151	A	393	HIS	0	-0.022	0.007	24.268	0.008	0.008	0.000	0.000	0.000	0.000
152	A	394	HIS	0	-0.025	-0.016	25.719	0.021	0.021	0.000	0.000	0.000	0.000
153	A	395	ILE	0	0.002	0.015	20.329	0.013	0.013	0.000	0.000	0.000	0.000
154	A	396	ILE	0	0.000	-0.001	24.730	0.017	0.017	0.000	0.000	0.000	0.000
155	A	397	ILE	0	-0.016	0.011	27.829	0.014	0.014	0.000	0.000	0.000	0.000
156	A	398	THR	0	0.004	-0.029	25.503	0.014	0.014	0.000	0.000	0.000	0.000
157	A	399	SER	0	-0.070	-0.054	27.073	0.013	0.013	0.000	0.000	0.000	0.000
158	A	400	GLY	0	0.019	0.017	28.418	0.009	0.009	0.000	0.000	0.000	0.000
159	A	401	MET	0	-0.047	-0.009	30.430	0.010	0.010	0.000	0.000	0.000	0.000
160	A	402	THR	0	0.034	0.003	31.124	0.002	0.002	0.000	0.000	0.000	0.000
161	A	403	GLY	0	-0.020	-0.008	30.444	0.000	0.000	0.000	0.000	0.000	0.000
162	A	404	CYS	0	-0.025	-0.013	27.046	0.003	0.003	0.000	0.000	0.000	0.000
163	A	405	SER	0	0.008	0.018	26.092	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	406	ALA	0	0.023	0.012	24.412	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	407	ALA	0	0.035	0.019	21.799	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	408	ALA	0	0.013	0.009	21.278	-0.020	-0.020	0.000	0.000	0.000	0.000
167	A	409	LYS	1	0.844	0.914	22.067	0.072	0.072	0.000	0.000	0.000	0.000
168	A	410	TYR	0	0.022	0.012	14.053	-0.035	-0.035	0.000	0.000	0.000	0.000
169	A	411	TYR	0	-0.022	-0.041	17.546	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	412	LEU	0	0.015	0.012	17.881	-0.048	-0.048	0.000	0.000	0.000	0.000
171	A	413	ASP	-1	-0.777	-0.859	17.764	-0.157	-0.157	0.000	0.000	0.000	0.000
172	A	414	ILE	0	-0.037	-0.010	12.249	-0.040	-0.040	0.000	0.000	0.000	0.000
173	A	415	LEU	0	-0.018	0.002	13.348	-0.109	-0.109	0.000	0.000	0.000	0.000
174	A	416	MET	0	-0.010	-0.004	14.834	-0.087	-0.087	0.000	0.000	0.000	0.000
175	A	417	GLY	0	0.014	0.006	13.162	-0.034	-0.034	0.000	0.000	0.000	0.000
176	A	418	TRP	0	-0.029	-0.046	8.462	0.016	0.016	0.000	0.000	0.000	0.000
177	A	419	ILE	0	-0.013	-0.003	10.697	-0.190	-0.190	0.000	0.000	0.000	0.000
178	A	420	VAL	0	-0.014	-0.005	12.846	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	421	LYS	1	0.821	0.892	7.733	0.510	0.510	0.000	0.000	0.000	0.000
180	A	422	LYS	1	0.825	0.916	7.703	0.627	0.627	0.000	0.000	0.000	0.000
181	A	423	GLN	0	-0.062	-0.017	8.763	-0.088	-0.088	0.000	0.000	0.000	0.000
182	A	424	ASN	0	-0.042	-0.016	8.127	0.203	0.203	0.000	0.000	0.000	0.000
183	A	425	ARG	1	0.767	0.848	3.188	5.528	6.355	0.024	-0.330	-0.520	0.000
184	A	426	PRO	0	-0.014	0.004	4.358	0.421	0.596	-0.001	-0.032	-0.142	0.000
185	A	427	ILE	0	0.039	0.020	6.513	-0.882	-0.882	0.000	0.000	0.000	0.000
186	A	428	GLN	0	-0.040	-0.021	7.517	0.410	0.410	0.000	0.000	0.000	0.000
187	A	429	SER	0	-0.003	0.015	10.604	-0.037	-0.037	0.000	0.000	0.000	0.000
188	A	430	GLY	0	-0.035	-0.016	12.852	0.143	0.143	0.000	0.000	0.000	0.000
189	A	447	ASP	-1	-0.811	-0.892	15.233	-0.650	-0.650	0.000	0.000	0.000	0.000
190	A	448	SER	0	0.025	0.009	17.134	-0.032	-0.032	0.000	0.000	0.000	0.000
191	A	449	ILE	0	0.022	0.026	18.014	0.028	0.028	0.000	0.000	0.000	0.000
192	A	450	LEU	0	-0.020	-0.017	11.148	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	451	GLU	-1	-0.825	-0.931	14.171	-0.985	-0.985	0.000	0.000	0.000	0.000
194	A	452	ASN	0	-0.127	-0.063	16.643	0.071	0.071	0.000	0.000	0.000	0.000
195	A	453	LEU	0	-0.020	0.010	16.000	0.045	0.045	0.000	0.000	0.000	0.000
196	A	454	ASP	-1	-0.769	-0.875	15.998	-0.514	-0.514	0.000	0.000	0.000	0.000
197	A	455	LEU	0	0.057	0.018	17.571	0.038	0.038	0.000	0.000	0.000	0.000
198	A	456	LYS	1	0.875	0.920	19.083	0.407	0.407	0.000	0.000	0.000	0.000
199	A	457	TRP	0	-0.017	-0.008	20.622	0.020	0.020	0.000	0.000	0.000	0.000
200	A	458	ILE	0	0.049	0.011	18.446	0.029	0.029	0.000	0.000	0.000	0.000
201	A	459	ILE	0	0.006	-0.001	21.760	0.028	0.028	0.000	0.000	0.000	0.000
202	A	460	ALA	0	-0.041	-0.018	24.514	0.022	0.022	0.000	0.000	0.000	0.000
203	A	461	ASN	0	-0.068	-0.038	24.483	0.025	0.025	0.000	0.000	0.000	0.000
204	A	462	MET	0	-0.023	-0.009	20.667	0.005	0.005	0.000	0.000	0.000	0.000
205	A	463	LEU	0	-0.017	-0.004	24.000	0.014	0.014	0.000	0.000	0.000	0.000
206	A	464	ASN	0	0.017	0.013	25.801	0.027	0.027	0.000	0.000	0.000	0.000
207	A	465	ALA	0	0.007	0.025	28.348	0.009	0.009	0.000	0.000	0.000	0.000
208	A	466	GLN	0	-0.081	-0.063	30.064	0.005	0.005	0.000	0.000	0.000	0.000
209	A	467	ASP	-1	-0.715	-0.838	32.555	-0.114	-0.114	0.000	0.000	0.000	0.000
210	A	468	SER	0	0.011	-0.013	33.936	0.004	0.004	0.000	0.000	0.000	0.000
211	A	469	ASN	0	-0.049	-0.020	36.978	0.006	0.006	0.000	0.000	0.000	0.000
212	A	470	GLY	0	-0.007	-0.004	37.169	0.006	0.006	0.000	0.000	0.000	0.000
213	A	471	ASP	-1	-0.744	-0.821	34.915	-0.089	-0.089	0.000	0.000	0.000	0.000
214	A	472	THR	0	0.073	0.043	31.086	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	473	CYS	0	-0.014	0.002	27.434	0.008	0.008	0.000	0.000	0.000	0.000
216	A	474	LEU	0	0.101	0.042	29.653	0.009	0.009	0.000	0.000	0.000	0.000
217	A	475	ASN	0	-0.043	-0.015	31.117	0.015	0.015	0.000	0.000	0.000	0.000
218	A	476	ILE	0	-0.006	-0.008	31.744	0.007	0.007	0.000	0.000	0.000	0.000
219	A	477	ALA	0	0.013	-0.002	30.090	0.007	0.007	0.000	0.000	0.000	0.000
220	A	478	ALA	0	-0.016	-0.015	32.174	0.008	0.008	0.000	0.000	0.000	0.000
221	A	479	ARG	1	0.735	0.846	35.208	0.086	0.086	0.000	0.000	0.000	0.000
222	A	480	LEU	0	-0.028	-0.009	32.238	0.005	0.005	0.000	0.000	0.000	0.000
223	A	481	GLY	0	-0.007	0.012	35.804	0.005	0.005	0.000	0.000	0.000	0.000
224	A	482	ASN	0	-0.059	-0.039	29.362	0.009	0.009	0.000	0.000	0.000	0.000
225	A	483	ILE	0	0.058	0.012	31.358	-0.006	-0.006	0.000	0.000	0.000	0.000
226	A	484	SER	0	-0.024	-0.001	27.782	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	485	ILE	0	-0.012	-0.016	24.764	-0.006	-0.006	0.000	0.000	0.000	0.000
228	A	486	VAL	0	-0.012	0.004	27.531	-0.012	-0.012	0.000	0.000	0.000	0.000
229	A	487	ASP	-1	-0.840	-0.929	29.652	-0.067	-0.067	0.000	0.000	0.000	0.000
230	A	488	ALA	0	-0.006	0.002	24.037	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	489	LEU	0	-0.021	-0.016	24.951	-0.018	-0.018	0.000	0.000	0.000	0.000
232	A	490	LEU	0	-0.033	-0.010	26.676	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	491	ASP	-1	-0.923	-0.952	25.240	-0.092	-0.092	0.000	0.000	0.000	0.000
234	A	492	TYR	0	-0.135	-0.105	19.751	-0.021	-0.021	0.000	0.000	0.000	0.000
235	A	493	GLY	0	-0.009	0.003	24.235	-0.019	-0.019	0.000	0.000	0.000	0.000
236	A	494	ALA	0	-0.068	-0.040	27.388	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	495	ASP	-1	-0.814	-0.923	29.008	-0.098	-0.098	0.000	0.000	0.000	0.000
238	A	496	PRO	0	0.018	-0.002	32.649	0.001	0.001	0.000	0.000	0.000	0.000
239	A	497	PHE	0	-0.045	-0.040	35.268	0.009	0.009	0.000	0.000	0.000	0.000
240	A	498	ILE	0	-0.014	-0.002	33.017	0.003	0.003	0.000	0.000	0.000	0.000
241	A	499	ALA	0	-0.012	-0.004	37.082	0.001	0.001	0.000	0.000	0.000	0.000
242	A	500	ASN	0	0.015	0.006	38.671	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	501	LYS	1	0.844	0.899	39.485	0.102	0.102	0.000	0.000	0.000	0.000
244	A	502	SER	0	-0.083	-0.043	42.757	0.003	0.003	0.000	0.000	0.000	0.000
245	A	503	GLY	0	-0.020	-0.004	43.803	0.004	0.004	0.000	0.000	0.000	0.000
246	A	504	LEU	0	-0.017	0.006	41.834	0.001	0.001	0.000	0.000	0.000	0.000
247	A	505	ARG	1	0.818	0.885	38.878	0.061	0.061	0.000	0.000	0.000	0.000
248	A	506	PRO	0	0.010	0.012	34.707	0.005	0.005	0.000	0.000	0.000	0.000
249	A	507	VAL	0	0.013	0.004	37.141	0.005	0.005	0.000	0.000	0.000	0.000
250	A	508	ASP	-1	-0.815	-0.860	39.753	-0.059	-0.059	0.000	0.000	0.000	0.000
251	A	509	PHE	0	-0.032	-0.022	38.645	0.004	0.004	0.000	0.000	0.000	0.000
252	A	510	GLY	0	-0.008	0.000	39.669	0.002	0.002	0.000	0.000	0.000	0.000
253	A	511	ALA	0	-0.021	0.002	34.528	0.001	0.001	0.000	0.000	0.000	0.000
254	A	512	GLY	0	-0.013	-0.011	35.722	-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:212:GLY)