FMO DATABASE

FMODB ID: 52NGZ

Calculation Name: 3WSO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3WSO

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H4M3

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:

Apendix: None

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	252
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3290499.722721
FMO2-HF: Nuclear repulsion	3187400.940002
FMO2-HF: Total energy	-103098.782719
FMO2-MP2: Total energy	-103401.556332

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-0.736	0.997	-0.01	-0.774	-0.949	0.004

Interaction energy analysis for fragmet #1(A:2:ALA)

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 : 0.012

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	4	GLY	0	0.014	0.016	3.881	0.026	1.623	-0.009	-0.768	-0.820	0.004
4	A	5	ASN	0	0.020	-0.001	5.224	0.696	0.832	-0.001	-0.006	-0.129	0.000
5	A	6	ILE	0	0.046	0.022	8.619	-0.187	-0.187	0.000	0.000	0.000	0.000
6	A	7	ASN	0	0.006	-0.016	10.956	0.069	0.069	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.926	-0.944	7.396	-1.704	-1.704	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.061	-0.020	8.296	-0.126	-0.126	0.000	0.000	0.000	0.000
9	A	10	PRO	0	0.025	0.006	9.571	0.127	0.127	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-0.834	-0.923	12.627	-0.373	-0.373	0.000	0.000	0.000	0.000
11	A	12	ASN	0	0.017	0.008	16.286	0.053	0.053	0.000	0.000	0.000	0.000
12	A	13	ILE	0	0.009	0.006	11.987	0.057	0.057	0.000	0.000	0.000	0.000
13	A	14	LEU	0	0.015	0.018	13.938	0.049	0.049	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.013	-0.004	16.224	0.046	0.046	0.000	0.000	0.000	0.000
15	A	16	GLU	-1	-0.789	-0.853	17.004	-0.126	-0.126	0.000	0.000	0.000	0.000
16	A	17	LEU	0	-0.014	-0.014	13.325	0.032	0.032	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.018	-0.010	17.947	0.033	0.033	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.024	-0.008	21.161	0.031	0.031	0.000	0.000	0.000	0.000
19	A	20	HIS	0	-0.010	0.003	19.758	0.034	0.034	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.019	0.011	21.071	0.013	0.013	0.000	0.000	0.000	0.000
21	A	22	PRO	0	0.040	0.008	23.744	0.005	0.005	0.000	0.000	0.000	0.000
22	A	23	ALA	0	0.073	0.036	27.573	-0.010	-0.010	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.893	0.950	29.108	0.087	0.087	0.000	0.000	0.000	0.000
24	A	25	GLN	0	0.010	0.003	25.342	0.001	0.001	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.006	0.002	23.333	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	27	LEU	0	0.002	-0.011	26.490	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.007	0.002	29.585	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	29	ASN	0	-0.030	-0.010	25.803	0.006	0.006	0.000	0.000	0.000	0.000
29	A	30	CYS	0	0.000	0.014	22.583	-0.014	-0.014	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.845	0.901	23.308	0.153	0.153	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.025	-0.016	25.532	0.003	0.003	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.037	0.011	19.107	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	34	CYS	0	-0.037	-0.002	19.436	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.024	0.010	21.952	0.003	0.003	0.000	0.000	0.000	0.000
35	A	36	LEU	0	0.077	0.039	15.938	0.022	0.022	0.000	0.000	0.000	0.000
36	A	37	TRP	0	0.031	-0.021	16.048	0.047	0.047	0.000	0.000	0.000	0.000
37	A	38	ARG	1	0.848	0.916	21.040	0.254	0.254	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.826	-0.898	23.370	-0.240	-0.240	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.028	-0.017	18.166	0.018	0.018	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.023	-0.013	22.260	0.023	0.023	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.808	-0.881	24.899	-0.155	-0.155	0.000	0.000	0.000	0.000
42	A	43	LEU	0	0.035	0.022	23.530	0.019	0.019	0.000	0.000	0.000	0.000
43	A	44	VAL	0	0.014	0.001	27.139	0.003	0.003	0.000	0.000	0.000	0.000
44	A	45	THR	0	0.010	-0.005	24.472	0.008	0.008	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.011	0.024	22.951	0.006	0.006	0.000	0.000	0.000	0.000
46	A	47	TRP	0	-0.002	-0.024	25.187	0.017	0.017	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.945	0.990	28.691	0.112	0.112	0.000	0.000	0.000	0.000
48	A	49	ARG	1	0.837	0.888	19.253	0.211	0.211	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.802	0.915	25.278	0.150	0.150	0.000	0.000	0.000	0.000
50	A	51	CYS	0	-0.049	-0.022	27.935	0.010	0.010	0.000	0.000	0.000	0.000
51	A	52	LEU	0	-0.022	0.008	28.734	0.005	0.005	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.800	0.887	24.309	0.107	0.107	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.820	-0.881	28.538	-0.089	-0.089	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.005	0.012	31.683	0.005	0.005	0.000	0.000	0.000	0.000
55	A	56	PHE	0	-0.046	-0.023	33.636	0.002	0.002	0.000	0.000	0.000	0.000
56	A	57	ILE	0	-0.068	-0.036	32.512	0.001	0.001	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.014	-0.002	34.410	0.000	0.000	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.886	-0.969	30.959	-0.066	-0.066	0.000	0.000	0.000	0.000
59	A	60	ASP	-1	-0.890	-0.922	34.239	-0.047	-0.047	0.000	0.000	0.000	0.000
60	A	61	TRP	0	-0.048	-0.022	35.969	0.003	0.003	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.911	-0.954	37.646	-0.065	-0.065	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.049	-0.038	39.531	0.003	0.003	0.000	0.000	0.000	0.000
63	A	64	PRO	0	-0.037	-0.009	39.384	-0.005	-0.005	0.000	0.000	0.000	0.000
64	A	65	VAL	0	0.011	-0.006	36.863	0.003	0.003	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.025	-0.006	37.848	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	67	ASP	-1	-0.767	-0.898	34.346	-0.122	-0.122	0.000	0.000	0.000	0.000
67	A	68	TRP	0	0.055	0.007	32.288	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	LYS	1	0.794	0.918	29.771	0.155	0.155	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.013	-0.004	33.263	0.005	0.005	0.000	0.000	0.000	0.000
70	A	71	PHE	0	-0.003	0.006	35.370	0.005	0.005	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.013	-0.050	30.115	0.001	0.001	0.000	0.000	0.000	0.000
72	A	73	PHE	0	-0.032	-0.032	32.173	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	LEU	0	0.011	0.004	36.043	0.005	0.005	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.841	0.927	36.553	0.065	0.065	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.021	-0.012	34.509	0.003	0.003	0.000	0.000	0.000	0.000
76	A	77	LEU	0	-0.056	-0.011	36.507	0.002	0.002	0.000	0.000	0.000	0.000
77	A	78	HIS	0	-0.073	-0.013	39.896	0.004	0.004	0.000	0.000	0.000	0.000
78	A	79	ARG	1	0.829	0.891	41.868	0.046	0.046	0.000	0.000	0.000	0.000
79	A	80	ASN	0	0.015	0.009	44.661	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	81	LEU	0	-0.018	-0.012	45.513	0.000	0.000	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.050	-0.013	48.896	0.001	0.001	0.000	0.000	0.000	0.000
82	A	83	HIS	1	0.857	0.908	48.972	0.031	0.031	0.000	0.000	0.000	0.000
83	A	84	ASN	0	0.004	-0.013	52.773	0.001	0.001	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.002	0.025	52.178	0.001	0.001	0.000	0.000	0.000	0.000
85	A	86	CYS	0	-0.013	-0.005	54.997	0.000	0.000	0.000	0.000	0.000	0.000
86	A	87	ALA	0	0.053	0.049	56.659	0.000	0.000	0.000	0.000	0.000	0.000
87	A	88	GLU	-1	-0.864	-0.960	54.873	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.911	-0.961	53.649	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.006	0.009	57.434	0.000	0.000	0.000	0.000	0.000	0.000
90	A	91	PHE	0	-0.004	-0.014	60.863	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.847	-0.903	56.467	-0.019	-0.019	0.000	0.000	0.000	0.000
92	A	93	PHE	0	-0.032	-0.038	51.986	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	94	TRP	0	-0.071	-0.033	57.195	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	95	SER	0	0.008	0.019	60.406	0.001	0.001	0.000	0.000	0.000	0.000
95	A	96	LEU	0	0.017	0.006	63.234	0.000	0.000	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.795	-0.870	65.255	-0.021	-0.021	0.000	0.000	0.000	0.000
97	A	98	VAL	0	-0.040	-0.014	67.985	0.000	0.000	0.000	0.000	0.000	0.000
98	A	99	ASN	0	0.014	-0.012	70.475	0.000	0.000	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.064	0.033	72.255	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	GLY	0	-0.008	-0.020	75.585	0.000	0.000	0.000	0.000	0.000	0.000
101	A	102	ASP	-1	-0.887	-0.944	76.205	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.890	-0.913	71.679	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	104	TRP	0	-0.043	-0.031	66.042	0.000	0.000	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.770	0.881	68.859	0.011	0.011	0.000	0.000	0.000	0.000
105	A	106	VAL	0	-0.006	-0.008	62.709	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.795	-0.862	65.200	-0.010	-0.010	0.000	0.000	0.000	0.000
107	A	108	ASP	-1	-0.863	-0.938	62.195	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.046	-0.006	60.379	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.038	0.014	63.622	0.001	0.001	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.941	0.961	59.915	0.005	0.005	0.000	0.000	0.000	0.000
111	A	112	ASP	-1	-0.867	-0.931	62.137	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	113	GLN	0	0.084	0.040	63.496	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.862	0.942	58.549	0.009	0.009	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.824	0.895	58.586	0.011	0.011	0.000	0.000	0.000	0.000
115	A	116	GLU	-1	-0.798	-0.879	59.798	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	117	PHE	0	0.041	0.032	56.838	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	118	PRO	0	-0.028	-0.014	53.759	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	ASN	0	0.000	0.007	51.351	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.828	-0.913	51.128	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	121	GLN	0	-0.092	-0.074	50.029	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	VAL	0	0.042	0.029	53.294	0.000	0.000	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.785	0.890	53.260	0.014	0.014	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.887	0.962	58.694	0.012	0.012	0.000	0.000	0.000	0.000
124	A	125	TYR	0	-0.118	-0.080	60.167	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.049	0.030	59.389	0.001	0.001	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.049	-0.024	64.735	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	THR	0	0.023	0.010	68.459	0.000	0.000	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.074	0.016	70.882	0.001	0.001	0.000	0.000	0.000	0.000
129	A	130	TYR	0	-0.057	-0.017	74.429	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	TYR	0	0.008	0.003	76.847	0.000	0.000	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.018	-0.008	74.279	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	CYS	0	-0.071	0.011	70.518	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	LEU	0	-0.026	-0.018	67.813	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	LYS	1	0.822	0.936	61.183	0.021	0.021	0.000	0.000	0.000	0.000
135	A	136	SER	0	0.003	-0.038	61.558	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	GLN	0	-0.021	-0.008	54.474	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.028	-0.023	55.088	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.018	0.017	50.131	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.805	-0.898	49.125	-0.044	-0.044	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.019	-0.009	47.443	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.816	0.900	43.875	0.055	0.055	0.000	0.000	0.000	0.000
142	A	143	ALA	0	-0.029	-0.021	44.314	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	144	GLU	-1	-0.804	-0.858	44.673	-0.039	-0.039	0.000	0.000	0.000	0.000
144	A	145	GLY	0	0.002	-0.002	41.322	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	TYR	0	-0.038	-0.039	40.919	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	147	TRP	0	0.013	-0.003	36.905	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	GLU	-1	-0.759	-0.882	42.850	-0.062	-0.062	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.873	-0.915	41.586	-0.073	-0.073	0.000	0.000	0.000	0.000
149	A	150	LEU	0	-0.036	0.001	39.740	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	MET	0	0.005	0.006	42.565	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.725	-0.830	46.355	-0.055	-0.055	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.047	-0.038	41.859	0.000	0.000	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.069	-0.043	41.682	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.801	0.914	44.374	0.060	0.060	0.000	0.000	0.000	0.000
155	A	156	PRO	0	0.013	0.018	43.982	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.773	-0.856	46.073	-0.048	-0.048	0.000	0.000	0.000	0.000
157	A	158	ILE	0	-0.009	-0.005	48.311	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.825	-0.884	49.847	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	160	VAL	0	-0.032	-0.027	51.928	0.000	0.000	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.846	0.928	52.213	0.033	0.033	0.000	0.000	0.000	0.000
161	A	162	ASP	-1	-0.725	-0.808	56.544	-0.022	-0.022	0.000	0.000	0.000	0.000
162	A	163	TRP	0	-0.041	-0.020	56.868	0.001	0.001	0.000	0.000	0.000	0.000
163	A	164	PHE	0	0.004	-0.003	61.030	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	ALA	0	0.056	0.034	64.740	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.017	-0.002	67.830	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.799	0.878	71.426	0.011	0.011	0.000	0.000	0.000	0.000
167	A	168	PRO	0	0.042	0.025	74.681	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.794	-0.885	76.509	-0.012	-0.012	0.000	0.000	0.000	0.000
169	A	170	CYS	0	-0.077	-0.004	74.824	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	GLY	0	0.110	0.059	77.380	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	SER	0	0.010	0.032	74.111	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	LYS	1	0.875	0.936	73.806	0.015	0.015	0.000	0.000	0.000	0.000
173	A	174	TYR	0	0.008	-0.044	63.181	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	GLN	0	-0.010	-0.006	68.255	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.009	-0.001	60.765	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	CYS	0	-0.045	-0.015	63.879	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	VAL	0	0.022	0.018	57.385	0.000	0.000	0.000	0.000	0.000	0.000
178	A	179	GLN	0	-0.037	-0.031	59.319	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.021	0.032	53.728	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	LEU	0	-0.014	-0.006	55.803	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	SER	0	0.041	-0.005	54.982	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	183	SER	0	-0.001	-0.010	52.899	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.019	-0.005	54.617	0.001	0.001	0.000	0.000	0.000	0.000
184	A	185	HIS	0	-0.009	-0.006	55.922	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.027	0.032	59.240	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	PRO	0	0.029	0.011	59.517	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	188	LEU	0	-0.046	-0.025	55.468	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.013	0.003	58.336	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.032	-0.013	59.699	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	PHE	0	0.000	-0.004	60.390	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	GLN	0	0.041	0.010	62.260	0.001	0.001	0.000	0.000	0.000	0.000
192	A	193	PRO	0	-0.033	0.009	64.106	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.774	-0.884	65.827	-0.021	-0.021	0.000	0.000	0.000	0.000
194	A	195	PRO	0	0.042	0.014	69.214	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	ALA	0	-0.009	0.001	72.045	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	THR	0	-0.020	-0.040	66.767	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	ILE	0	-0.026	0.001	66.254	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	GLN	0	-0.022	-0.004	69.789	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	GLN	0	-0.053	-0.028	70.051	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.849	0.916	63.279	0.023	0.023	0.000	0.000	0.000	0.000
201	A	202	SER	0	-0.026	-0.004	68.979	0.000	0.000	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.742	-0.846	69.563	-0.015	-0.015	0.000	0.000	0.000	0.000
203	A	204	ALA	0	-0.032	-0.016	70.827	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	LYS	1	0.722	0.829	67.175	0.014	0.014	0.000	0.000	0.000	0.000
205	A	206	TRP	0	0.010	0.014	62.784	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	207	ARG	1	0.755	0.844	63.289	0.016	0.016	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.727	-0.812	56.264	-0.028	-0.028	0.000	0.000	0.000	0.000
208	A	209	VAL	0	-0.058	-0.030	60.511	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.005	-0.044	56.305	-0.001	-0.001	0.000	0.000	0.000	0.000
210	A	211	HIS	0	-0.031	-0.001	56.726	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	THR	0	0.020	0.004	51.740	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	PHE	0	-0.048	-0.002	53.790	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	SER	0	0.058	-0.012	51.754	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	ASN	0	-0.086	-0.051	51.419	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	216	TYR	0	-0.005	-0.004	48.740	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	PRO	0	0.010	-0.007	52.946	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	218	PRO	0	-0.017	0.006	50.802	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	GLY	0	0.026	-0.009	51.130	0.002	0.002	0.000	0.000	0.000	0.000
219	A	220	VAL	0	-0.035	-0.016	51.514	0.002	0.002	0.000	0.000	0.000	0.000
220	A	221	ARG	1	0.727	0.822	49.026	0.051	0.051	0.000	0.000	0.000	0.000
221	A	222	TYR	0	-0.014	-0.012	51.015	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	ILE	0	0.013	0.015	51.307	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	TRP	0	0.012	0.013	55.000	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	PHE	0	0.018	-0.007	57.225	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	226	GLN	0	-0.001	-0.008	59.362	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	HIS	0	-0.028	-0.033	61.392	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	GLY	0	0.065	0.014	64.591	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	GLY	0	-0.014	-0.004	67.589	0.000	0.000	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.013	-0.003	71.173	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.825	-0.925	74.346	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	232	THR	0	-0.051	-0.045	77.930	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	HIS	0	-0.050	-0.027	80.293	0.000	0.000	0.000	0.000	0.000	0.000
233	A	234	TYR	0	-0.087	-0.054	80.535	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	TRP	0	0.023	0.013	81.948	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.019	0.003	80.122	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	GLY	0	-0.023	-0.005	79.859	0.000	0.000	0.000	0.000	0.000	0.000
237	A	238	TRP	0	0.010	-0.007	78.142	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	TYR	0	-0.034	-0.004	73.392	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.056	0.025	73.450	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.068	-0.036	69.242	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	ARG	1	0.854	0.940	66.951	0.012	0.012	0.000	0.000	0.000	0.000
242	A	243	VAL	0	0.027	-0.005	63.213	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	THR	0	0.012	-0.015	59.401	0.000	0.000	0.000	0.000	0.000	0.000
244	A	245	ASN	0	-0.002	-0.014	54.599	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	SER	0	-0.021	-0.009	55.809	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.025	-0.035	51.865	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	ILE	0	0.004	0.012	50.446	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	THR	0	-0.032	-0.006	46.818	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.023	0.008	44.977	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	ARG	1	0.878	0.922	44.163	0.042	0.042	0.000	0.000	0.000	0.000
251	A	252	PRO	0	-0.016	-0.028	40.354	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	253	PRO	0	-0.027	0.024	42.726	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)