FMO DATABASE

FMODB ID: 1N22Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3273831.272729
FMO2-HF: Nuclear repulsion	3174510.753849
FMO2-HF: Total energy	-99320.51888
FMO2-MP2: Total energy	-99607.78272

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.
-0.208	2	0.056	-0.926	-1.339	-0.002

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 : 0.025 / q_NPA : 0.008

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	0.031	0.022	3.826	-0.731	0.231	-0.008	-0.462	-0.493	0.000
4	A	215	ILE	0	-0.035	-0.017	6.771	0.452	0.452	0.000	0.000	0.000	0.000
5	A	216	THR	0	0.017	0.011	9.080	0.072	0.072	0.000	0.000	0.000	0.000
6	A	217	PHE	0	-0.001	-0.022	12.196	0.049	0.049	0.000	0.000	0.000	0.000
7	A	218	THR	0	0.065	0.016	16.052	-0.008	-0.008	0.000	0.000	0.000	0.000
8	A	219	HIS	0	-0.006	0.011	18.425	0.022	0.022	0.000	0.000	0.000	0.000
9	A	220	ASP	-1	-0.749	-0.846	20.031	-0.259	-0.259	0.000	0.000	0.000	0.000
10	A	221	LEU	0	-0.095	-0.045	17.975	0.007	0.007	0.000	0.000	0.000	0.000
11	A	222	THR	0	0.010	-0.004	22.433	0.004	0.004	0.000	0.000	0.000	0.000
12	A	223	SER	0	-0.015	-0.008	25.583	0.008	0.008	0.000	0.000	0.000	0.000
13	A	224	ASP	-1	-0.796	-0.894	26.818	-0.098	-0.098	0.000	0.000	0.000	0.000
14	A	225	PHE	0	-0.064	-0.031	28.395	0.001	0.001	0.000	0.000	0.000	0.000
15	A	226	LEU	0	0.020	0.003	22.940	0.000	0.000	0.000	0.000	0.000	0.000
16	A	227	SER	0	-0.032	-0.011	23.735	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	228	SER	0	-0.061	-0.028	25.852	0.008	0.008	0.000	0.000	0.000	0.000
18	A	229	PRO	0	0.025	0.013	25.919	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	230	LEU	0	0.028	0.020	19.754	0.001	0.001	0.000	0.000	0.000	0.000
20	A	231	LYS	1	0.850	0.939	24.180	0.111	0.111	0.000	0.000	0.000	0.000
21	A	232	ILE	0	0.029	0.016	24.777	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	233	MET	0	-0.057	-0.019	25.290	0.012	0.012	0.000	0.000	0.000	0.000
23	A	234	LYS	1	0.793	0.878	27.136	0.090	0.090	0.000	0.000	0.000	0.000
24	A	235	ALA	0	-0.007	0.007	26.958	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	236	LEU	0	-0.008	-0.002	27.039	0.011	0.011	0.000	0.000	0.000	0.000
26	A	237	PRO	0	0.006	0.001	29.624	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	238	SER	0	0.033	0.018	31.578	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	239	PRO	0	0.008	0.007	30.526	0.007	0.007	0.000	0.000	0.000	0.000
29	A	240	VAL	0	-0.006	-0.009	33.593	0.001	0.001	0.000	0.000	0.000	0.000
30	A	241	VAL	0	-0.035	-0.022	33.566	0.003	0.003	0.000	0.000	0.000	0.000
31	A	242	ASN	0	-0.034	-0.011	36.717	0.004	0.004	0.000	0.000	0.000	0.000
32	A	243	ASP	-1	-0.772	-0.893	37.827	-0.068	-0.068	0.000	0.000	0.000	0.000
33	A	244	ASN	0	0.016	-0.005	38.174	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	245	GLU	-1	-0.830	-0.925	39.250	-0.059	-0.059	0.000	0.000	0.000	0.000
35	A	246	GLN	0	-0.071	-0.039	34.565	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	247	LYS	1	0.839	0.917	34.447	0.079	0.079	0.000	0.000	0.000	0.000
37	A	248	MET	0	-0.008	0.013	34.885	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	249	LYS	1	0.755	0.890	32.396	0.081	0.081	0.000	0.000	0.000	0.000
39	A	250	LEU	0	-0.046	-0.025	28.028	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	251	GLU	-1	-0.846	-0.927	30.915	-0.085	-0.085	0.000	0.000	0.000	0.000
41	A	252	ALA	0	-0.024	0.000	32.721	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	253	PHE	0	-0.010	-0.022	24.833	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	254	LEU	0	0.011	-0.005	26.631	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	255	GLN	0	0.035	0.019	28.467	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	256	ARG	1	0.742	0.828	29.690	0.081	0.081	0.000	0.000	0.000	0.000
46	A	257	LEU	0	-0.067	-0.013	23.364	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	258	LEU	0	-0.038	-0.014	25.588	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	259	PHE	0	-0.065	-0.012	27.509	0.005	0.005	0.000	0.000	0.000	0.000
49	A	291	SER	0	0.004	-0.007	21.792	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	292	PHE	0	0.095	0.035	20.310	0.004	0.004	0.000	0.000	0.000	0.000
51	A	293	ASP	-1	-0.879	-0.951	21.249	-0.139	-0.139	0.000	0.000	0.000	0.000
52	A	294	SER	0	-0.081	-0.036	23.833	0.010	0.010	0.000	0.000	0.000	0.000
53	A	295	LEU	0	0.042	0.013	24.855	0.005	0.005	0.000	0.000	0.000	0.000
54	A	296	LEU	0	-0.012	0.006	24.281	0.003	0.003	0.000	0.000	0.000	0.000
55	A	297	GLN	0	-0.017	-0.017	27.390	0.001	0.001	0.000	0.000	0.000	0.000
56	A	298	GLU	-1	-0.813	-0.869	30.000	-0.071	-0.071	0.000	0.000	0.000	0.000
57	A	299	VAL	0	0.023	0.004	29.830	0.005	0.005	0.000	0.000	0.000	0.000
58	A	300	ASN	0	-0.001	-0.020	29.785	0.002	0.002	0.000	0.000	0.000	0.000
59	A	301	ASP	-1	-0.907	-0.929	33.426	-0.060	-0.060	0.000	0.000	0.000	0.000
60	A	302	ALA	0	-0.060	-0.031	35.721	0.004	0.004	0.000	0.000	0.000	0.000
61	A	303	PHE	0	-0.009	-0.007	35.669	0.002	0.002	0.000	0.000	0.000	0.000
62	A	304	PRO	0	0.020	0.030	36.620	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	305	ASN	0	-0.055	-0.028	38.303	0.000	0.000	0.000	0.000	0.000	0.000
64	A	306	THR	0	0.054	0.030	36.714	0.000	0.000	0.000	0.000	0.000	0.000
65	A	307	GLN	0	-0.004	0.008	31.758	0.001	0.001	0.000	0.000	0.000	0.000
66	A	308	LEU	0	-0.003	-0.006	27.608	0.000	0.000	0.000	0.000	0.000	0.000
67	A	309	ASN	0	0.009	-0.001	29.629	-0.013	-0.013	0.000	0.000	0.000	0.000
68	A	310	LEU	0	0.036	0.001	23.464	0.003	0.003	0.000	0.000	0.000	0.000
69	A	311	ASN	0	-0.036	0.003	25.546	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	312	ILE	0	-0.006	-0.002	28.318	0.008	0.008	0.000	0.000	0.000	0.000
71	A	313	PRO	0	-0.009	0.011	30.564	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	314	VAL	0	0.015	-0.025	29.530	0.006	0.006	0.000	0.000	0.000	0.000
73	A	315	ASP	-1	-0.801	-0.882	32.272	-0.102	-0.102	0.000	0.000	0.000	0.000
74	A	316	GLU	-1	-0.938	-0.971	34.678	-0.071	-0.071	0.000	0.000	0.000	0.000
75	A	317	HIS	0	-0.025	-0.017	33.115	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	318	GLY	0	0.016	0.018	33.025	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	319	ASN	0	-0.066	-0.046	28.749	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	320	THR	0	0.027	0.002	25.807	0.002	0.002	0.000	0.000	0.000	0.000
79	A	321	PRO	0	0.077	0.016	24.823	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	322	LEU	0	0.007	0.007	19.058	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	323	HIS	0	0.002	0.033	22.123	-0.020	-0.020	0.000	0.000	0.000	0.000
82	A	324	TRP	0	-0.010	-0.014	24.302	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	325	LEU	0	0.000	-0.007	20.934	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	326	THR	0	0.001	-0.013	18.702	-0.024	-0.024	0.000	0.000	0.000	0.000
85	A	327	SER	0	-0.007	0.005	20.520	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	328	ILE	0	-0.060	-0.029	22.370	0.008	0.008	0.000	0.000	0.000	0.000
87	A	329	ALA	0	-0.005	0.015	18.339	0.003	0.003	0.000	0.000	0.000	0.000
88	A	330	ASN	0	0.026	0.023	17.923	-0.028	-0.028	0.000	0.000	0.000	0.000
89	A	331	LEU	0	0.020	-0.006	10.705	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	332	GLU	-1	-0.801	-0.890	13.011	-0.400	-0.400	0.000	0.000	0.000	0.000
91	A	333	LEU	0	0.029	0.003	15.404	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	334	VAL	0	-0.006	0.012	15.707	0.004	0.004	0.000	0.000	0.000	0.000
93	A	335	LYS	1	0.816	0.895	9.902	0.502	0.502	0.000	0.000	0.000	0.000
94	A	336	HIS	0	-0.004	-0.001	14.606	0.001	0.001	0.000	0.000	0.000	0.000
95	A	337	LEU	0	0.007	0.002	17.360	0.017	0.017	0.000	0.000	0.000	0.000
96	A	338	VAL	0	-0.014	0.003	15.462	0.016	0.016	0.000	0.000	0.000	0.000
97	A	339	LYS	1	0.864	0.938	15.422	0.235	0.235	0.000	0.000	0.000	0.000
98	A	340	HIS	0	-0.024	-0.014	17.252	0.029	0.029	0.000	0.000	0.000	0.000
99	A	341	GLY	0	0.047	0.029	20.448	0.023	0.023	0.000	0.000	0.000	0.000
100	A	342	SER	0	-0.038	-0.022	20.928	0.016	0.016	0.000	0.000	0.000	0.000
101	A	343	ASN	0	-0.021	-0.014	21.081	-0.035	-0.035	0.000	0.000	0.000	0.000
102	A	344	ARG	1	0.790	0.841	15.033	0.389	0.389	0.000	0.000	0.000	0.000
103	A	345	LEU	0	-0.008	-0.017	21.300	0.000	0.000	0.000	0.000	0.000	0.000
104	A	346	TYR	0	-0.025	0.001	23.985	0.012	0.012	0.000	0.000	0.000	0.000
105	A	347	GLY	0	0.009	-0.001	26.322	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	348	ASP	-1	-0.755	-0.856	28.524	-0.113	-0.113	0.000	0.000	0.000	0.000
107	A	349	ASN	0	-0.008	-0.023	30.756	0.000	0.000	0.000	0.000	0.000	0.000
108	A	350	MET	0	-0.018	0.004	32.058	0.008	0.008	0.000	0.000	0.000	0.000
109	A	351	GLY	0	-0.022	-0.005	30.809	0.002	0.002	0.000	0.000	0.000	0.000
110	A	352	GLU	-1	-0.804	-0.884	27.366	-0.127	-0.127	0.000	0.000	0.000	0.000
111	A	353	SER	0	0.072	0.041	23.048	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	354	CYS	0	0.016	0.005	20.431	0.001	0.001	0.000	0.000	0.000	0.000
113	A	355	LEU	0	0.046	0.012	16.626	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	356	VAL	0	-0.010	-0.009	20.103	0.002	0.002	0.000	0.000	0.000	0.000
115	A	357	LYS	1	0.801	0.876	23.214	0.144	0.144	0.000	0.000	0.000	0.000
116	A	358	ALA	0	-0.022	-0.002	18.581	0.006	0.006	0.000	0.000	0.000	0.000
117	A	359	VAL	0	-0.025	-0.014	19.738	0.004	0.004	0.000	0.000	0.000	0.000
118	A	360	LYS	1	0.800	0.909	22.030	0.133	0.133	0.000	0.000	0.000	0.000
119	A	361	SER	0	-0.021	0.011	23.806	0.010	0.010	0.000	0.000	0.000	0.000
120	A	362	VAL	0	0.048	0.027	23.053	-0.013	-0.013	0.000	0.000	0.000	0.000
121	A	363	ASN	0	0.044	0.027	22.146	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	364	ASN	0	0.046	0.011	17.072	-0.036	-0.036	0.000	0.000	0.000	0.000
123	A	365	TYR	0	-0.022	-0.005	17.122	-0.022	-0.022	0.000	0.000	0.000	0.000
124	A	366	ASP	-1	-0.901	-0.952	18.665	-0.129	-0.129	0.000	0.000	0.000	0.000
125	A	367	SER	0	-0.064	-0.043	18.018	0.012	0.012	0.000	0.000	0.000	0.000
126	A	368	GLY	0	-0.029	-0.003	15.269	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	369	THR	0	-0.021	-0.012	12.990	-0.043	-0.043	0.000	0.000	0.000	0.000
128	A	370	PHE	0	0.007	-0.004	12.726	-0.083	-0.083	0.000	0.000	0.000	0.000
129	A	371	GLU	-1	-0.806	-0.893	8.086	-0.643	-0.643	0.000	0.000	0.000	0.000
130	A	372	ALA	0	-0.002	-0.002	8.147	-0.146	-0.146	0.000	0.000	0.000	0.000
131	A	373	LEU	0	0.001	-0.007	9.178	-0.075	-0.075	0.000	0.000	0.000	0.000
132	A	374	LEU	0	0.019	0.016	10.642	0.031	0.031	0.000	0.000	0.000	0.000
133	A	375	ASP	-1	-0.788	-0.845	5.934	-2.521	-2.521	0.000	0.000	0.000	0.000
134	A	376	TYR	0	-0.001	-0.015	8.558	0.040	0.040	0.000	0.000	0.000	0.000
135	A	377	LEU	0	0.006	-0.015	12.392	0.093	0.093	0.000	0.000	0.000	0.000
136	A	378	TYR	0	-0.011	-0.029	11.915	0.055	0.055	0.000	0.000	0.000	0.000
137	A	379	PRO	0	0.000	0.007	14.820	0.055	0.055	0.000	0.000	0.000	0.000
138	A	380	CYS	0	-0.034	-0.024	17.905	0.030	0.030	0.000	0.000	0.000	0.000
139	A	381	LEU	0	-0.034	-0.008	14.802	0.028	0.028	0.000	0.000	0.000	0.000
140	A	382	ILE	0	-0.030	-0.010	19.285	0.023	0.023	0.000	0.000	0.000	0.000
141	A	383	LEU	0	-0.027	-0.005	22.028	0.017	0.017	0.000	0.000	0.000	0.000
142	A	384	GLU	-1	-0.870	-0.910	24.523	-0.098	-0.098	0.000	0.000	0.000	0.000
143	A	385	ASP	-1	-0.731	-0.854	27.573	-0.106	-0.106	0.000	0.000	0.000	0.000
144	A	386	SER	0	-0.042	-0.042	29.931	0.006	0.006	0.000	0.000	0.000	0.000
145	A	387	MET	0	-0.101	-0.043	32.614	0.008	0.008	0.000	0.000	0.000	0.000
146	A	388	ASN	0	0.020	0.003	31.253	0.001	0.001	0.000	0.000	0.000	0.000
147	A	389	ARG	1	0.822	0.909	29.101	0.083	0.083	0.000	0.000	0.000	0.000
148	A	390	THR	0	0.054	0.005	24.401	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	391	ILE	0	0.044	0.003	19.578	0.006	0.006	0.000	0.000	0.000	0.000
150	A	392	LEU	0	0.058	0.017	20.979	0.000	0.000	0.000	0.000	0.000	0.000
151	A	393	HIS	0	-0.027	0.005	23.760	0.000	0.000	0.000	0.000	0.000	0.000
152	A	394	HIS	0	-0.019	-0.023	25.051	0.007	0.007	0.000	0.000	0.000	0.000
153	A	395	ILE	0	-0.003	0.019	19.865	0.003	0.003	0.000	0.000	0.000	0.000
154	A	396	ILE	0	0.004	0.001	24.282	0.007	0.007	0.000	0.000	0.000	0.000
155	A	397	ILE	0	-0.014	0.009	27.272	0.008	0.008	0.000	0.000	0.000	0.000
156	A	398	THR	0	0.008	-0.016	25.565	0.009	0.009	0.000	0.000	0.000	0.000
157	A	399	SER	0	-0.087	-0.056	26.726	0.007	0.007	0.000	0.000	0.000	0.000
158	A	400	GLY	0	-0.007	0.002	28.074	0.006	0.006	0.000	0.000	0.000	0.000
159	A	401	MET	0	-0.051	-0.011	30.359	0.008	0.008	0.000	0.000	0.000	0.000
160	A	402	THR	0	0.040	0.003	31.012	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	403	GLY	0	-0.023	-0.017	30.539	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	404	CYS	0	-0.012	0.003	26.965	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	405	SER	0	0.006	0.005	26.144	-0.009	-0.009	0.000	0.000	0.000	0.000
164	A	406	ALA	0	0.000	-0.002	24.115	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	407	ALA	0	0.045	0.023	21.685	-0.007	-0.007	0.000	0.000	0.000	0.000
166	A	408	ALA	0	0.023	0.020	21.057	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	409	LYS	1	0.856	0.923	21.427	0.071	0.071	0.000	0.000	0.000	0.000
168	A	410	TYR	0	0.021	0.006	13.987	-0.017	-0.017	0.000	0.000	0.000	0.000
169	A	411	TYR	0	-0.024	-0.048	17.143	-0.027	-0.027	0.000	0.000	0.000	0.000
170	A	412	LEU	0	0.017	0.015	17.204	-0.025	-0.025	0.000	0.000	0.000	0.000
171	A	413	ASP	-1	-0.777	-0.867	17.163	-0.101	-0.101	0.000	0.000	0.000	0.000
172	A	414	ILE	0	-0.043	-0.008	11.815	-0.008	-0.008	0.000	0.000	0.000	0.000
173	A	415	LEU	0	-0.005	0.003	12.722	-0.052	-0.052	0.000	0.000	0.000	0.000
174	A	416	MET	0	0.002	0.005	14.130	-0.020	-0.020	0.000	0.000	0.000	0.000
175	A	417	GLY	0	0.012	0.000	12.513	0.020	0.020	0.000	0.000	0.000	0.000
176	A	418	TRP	0	-0.019	-0.032	7.944	0.180	0.180	0.000	0.000	0.000	0.000
177	A	419	ILE	0	-0.016	-0.003	10.027	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	420	VAL	0	-0.040	-0.021	12.321	0.027	0.027	0.000	0.000	0.000	0.000
179	A	421	LYS	1	0.823	0.891	7.261	0.452	0.452	0.000	0.000	0.000	0.000
180	A	422	LYS	1	0.840	0.923	7.120	0.509	0.509	0.000	0.000	0.000	0.000
181	A	423	GLN	0	-0.046	-0.008	8.187	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	424	ASN	0	-0.058	-0.025	8.450	-0.072	-0.072	0.000	0.000	0.000	0.000
183	A	425	ARG	1	0.773	0.842	2.876	3.866	4.963	0.065	-0.439	-0.724	-0.002
184	A	426	PRO	0	-0.013	0.004	4.753	-0.477	-0.328	-0.001	-0.025	-0.122	0.000
185	A	427	ILE	0	0.047	0.025	6.634	-0.700	-0.700	0.000	0.000	0.000	0.000
186	A	428	GLN	0	-0.054	-0.019	7.574	0.213	0.213	0.000	0.000	0.000	0.000
187	A	429	SER	0	0.005	0.009	10.359	-0.090	-0.090	0.000	0.000	0.000	0.000
188	A	430	GLY	0	-0.015	0.002	12.520	0.098	0.098	0.000	0.000	0.000	0.000
189	A	447	ASP	-1	-0.816	-0.900	15.023	-0.343	-0.343	0.000	0.000	0.000	0.000
190	A	448	SER	0	0.046	0.026	16.922	0.008	0.008	0.000	0.000	0.000	0.000
191	A	449	ILE	0	0.014	0.010	17.429	0.020	0.020	0.000	0.000	0.000	0.000
192	A	450	LEU	0	-0.020	-0.012	10.622	0.002	0.002	0.000	0.000	0.000	0.000
193	A	451	GLU	-1	-0.846	-0.933	14.041	-0.274	-0.274	0.000	0.000	0.000	0.000
194	A	452	ASN	0	-0.130	-0.068	16.175	0.048	0.048	0.000	0.000	0.000	0.000
195	A	453	LEU	0	0.004	0.022	15.560	0.018	0.018	0.000	0.000	0.000	0.000
196	A	454	ASP	-1	-0.776	-0.876	15.081	-0.092	-0.092	0.000	0.000	0.000	0.000
197	A	455	LEU	0	0.061	0.012	16.660	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	456	LYS	1	0.874	0.915	18.113	0.038	0.038	0.000	0.000	0.000	0.000
199	A	457	TRP	0	-0.016	-0.002	19.770	-0.005	-0.005	0.000	0.000	0.000	0.000
200	A	458	ILE	0	0.046	0.018	17.570	0.000	0.000	0.000	0.000	0.000	0.000
201	A	459	ILE	0	-0.013	-0.007	20.853	0.004	0.004	0.000	0.000	0.000	0.000
202	A	460	ALA	0	-0.042	-0.024	23.578	0.003	0.003	0.000	0.000	0.000	0.000
203	A	461	ASN	0	-0.072	-0.039	23.859	0.006	0.006	0.000	0.000	0.000	0.000
204	A	462	MET	0	-0.022	-0.010	19.923	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	463	LEU	0	-0.018	-0.003	23.492	0.002	0.002	0.000	0.000	0.000	0.000
206	A	464	ASN	0	0.025	0.014	25.076	0.002	0.002	0.000	0.000	0.000	0.000
207	A	465	ALA	0	0.016	0.023	27.653	0.005	0.005	0.000	0.000	0.000	0.000
208	A	466	GLN	0	-0.091	-0.062	29.386	0.000	0.000	0.000	0.000	0.000	0.000
209	A	467	ASP	-1	-0.699	-0.831	31.961	-0.074	-0.074	0.000	0.000	0.000	0.000
210	A	468	SER	0	0.019	-0.008	33.223	0.005	0.005	0.000	0.000	0.000	0.000
211	A	469	ASN	0	-0.056	-0.012	36.407	0.005	0.005	0.000	0.000	0.000	0.000
212	A	470	GLY	0	-0.002	-0.006	36.486	0.005	0.005	0.000	0.000	0.000	0.000
213	A	471	ASP	-1	-0.755	-0.836	34.345	-0.053	-0.053	0.000	0.000	0.000	0.000
214	A	472	THR	0	0.082	0.053	30.512	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	473	CYS	0	0.009	-0.001	26.957	0.002	0.002	0.000	0.000	0.000	0.000
216	A	474	LEU	0	0.101	0.042	29.334	0.001	0.001	0.000	0.000	0.000	0.000
217	A	475	ASN	0	-0.016	0.005	30.699	0.005	0.005	0.000	0.000	0.000	0.000
218	A	476	ILE	0	-0.018	-0.008	31.287	0.002	0.002	0.000	0.000	0.000	0.000
219	A	477	ALA	0	0.005	-0.008	29.919	0.001	0.001	0.000	0.000	0.000	0.000
220	A	478	ALA	0	-0.023	-0.015	32.036	0.003	0.003	0.000	0.000	0.000	0.000
221	A	479	ARG	1	0.759	0.849	35.060	0.055	0.055	0.000	0.000	0.000	0.000
222	A	480	LEU	0	-0.051	-0.012	31.767	0.001	0.001	0.000	0.000	0.000	0.000
223	A	481	GLY	0	0.008	0.019	35.485	0.001	0.001	0.000	0.000	0.000	0.000
224	A	482	ASN	0	-0.043	-0.034	28.991	0.007	0.007	0.000	0.000	0.000	0.000
225	A	483	ILE	0	0.074	0.025	31.601	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	484	SER	0	-0.035	0.000	27.461	0.000	0.000	0.000	0.000	0.000	0.000
227	A	485	ILE	0	0.003	-0.012	24.629	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	486	VAL	0	-0.002	0.007	27.309	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	487	ASP	-1	-0.841	-0.932	29.072	-0.032	-0.032	0.000	0.000	0.000	0.000
230	A	488	ALA	0	-0.044	-0.013	23.506	0.001	0.001	0.000	0.000	0.000	0.000
231	A	489	LEU	0	-0.002	-0.013	24.268	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	490	LEU	0	-0.022	-0.010	26.031	0.002	0.002	0.000	0.000	0.000	0.000
233	A	491	ASP	-1	-0.904	-0.939	25.010	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	492	TYR	0	-0.156	-0.096	19.290	0.003	0.003	0.000	0.000	0.000	0.000
235	A	493	GLY	0	-0.024	-0.018	23.901	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	494	ALA	0	-0.082	-0.031	27.003	0.000	0.000	0.000	0.000	0.000	0.000
237	A	495	ASP	-1	-0.823	-0.929	28.461	-0.029	-0.029	0.000	0.000	0.000	0.000
238	A	496	PRO	0	-0.006	-0.015	31.969	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	497	PHE	0	-0.036	-0.037	34.632	0.002	0.002	0.000	0.000	0.000	0.000
240	A	498	ILE	0	-0.021	0.006	32.459	0.001	0.001	0.000	0.000	0.000	0.000
241	A	499	ALA	0	-0.017	-0.015	36.415	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	500	ASN	0	0.017	0.004	37.979	0.001	0.001	0.000	0.000	0.000	0.000
243	A	501	LYS	1	0.827	0.895	39.256	0.056	0.056	0.000	0.000	0.000	0.000
244	A	502	SER	0	-0.062	-0.040	42.163	0.001	0.001	0.000	0.000	0.000	0.000
245	A	503	GLY	0	-0.043	-0.012	43.365	0.002	0.002	0.000	0.000	0.000	0.000
246	A	504	LEU	0	-0.005	0.008	41.317	0.002	0.002	0.000	0.000	0.000	0.000
247	A	505	ARG	1	0.828	0.890	38.523	0.024	0.024	0.000	0.000	0.000	0.000
248	A	506	PRO	0	0.027	0.022	34.340	0.001	0.001	0.000	0.000	0.000	0.000
249	A	507	VAL	0	0.025	0.024	36.900	0.001	0.001	0.000	0.000	0.000	0.000
250	A	508	ASP	-1	-0.838	-0.887	39.109	-0.027	-0.027	0.000	0.000	0.000	0.000
251	A	509	PHE	0	-0.069	-0.040	38.325	0.000	0.000	0.000	0.000	0.000	0.000
252	A	510	GLY	0	-0.027	-0.005	39.322	0.000	0.000	0.000	0.000	0.000	0.000
253	A	511	ALA	0	-0.012	0.007	34.163	0.001	0.001	0.000	0.000	0.000	0.000
254	A	512	GLY	0	0.017	-0.001	35.117	0.001	0.001	0.000	0.000	0.000	0.000

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