FMO DATABASE

FMODB ID: J3819

Calculation Name: 2WUX-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2WUX

Chain ID: A

ChEMBL ID:

UniProt ID: P04871

Base Structure: X-ray

Registration Date: 2023-06-21

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	213
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2451933.802589
FMO2-HF: Nuclear repulsion	2364501.83008
FMO2-HF: Total energy	-87431.972509
FMO2-MP2: Total energy	-87689.03767

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:3:ASP)

Summations of interaction energy for fragment #1(A:3:ASP)

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.
-79.062	-77.141	11.944	-6.632	-7.232	0.08

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.813 / q_NPA : -0.914

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	5	SER	0	-0.072	-0.030	1.839	-34.673	-33.684	11.814	-6.979	-5.824	0.075
4	A	6	TYR	0	0.049	0.017	3.385	-1.308	-0.548	0.131	0.363	-1.253	0.005
5	A	7	ARG	1	0.931	0.955	4.521	-52.948	-52.776	-0.001	-0.016	-0.155	0.000
6	A	8	PRO	0	-0.030	-0.004	6.947	-3.567	-3.567	0.000	0.000	0.000	0.000
7	A	9	THR	0	0.054	0.036	9.634	0.759	0.759	0.000	0.000	0.000	0.000
8	A	10	ILE	0	0.006	0.000	9.040	-0.144	-0.144	0.000	0.000	0.000	0.000
9	A	11	GLY	0	-0.025	-0.008	12.691	-0.810	-0.810	0.000	0.000	0.000	0.000
10	A	12	ARG	1	0.817	0.908	14.338	-17.165	-17.165	0.000	0.000	0.000	0.000
11	A	13	THR	0	0.038	0.009	17.065	-0.265	-0.265	0.000	0.000	0.000	0.000
12	A	14	TYR	0	-0.027	-0.011	17.878	0.394	0.394	0.000	0.000	0.000	0.000
13	A	15	VAL	0	0.003	-0.004	23.058	-0.202	-0.202	0.000	0.000	0.000	0.000
14	A	16	TYR	0	-0.007	0.003	23.882	0.012	0.012	0.000	0.000	0.000	0.000
15	A	17	ASP	-1	-0.831	-0.910	29.546	8.107	8.107	0.000	0.000	0.000	0.000
16	A	18	ASN	0	0.002	0.007	31.768	0.050	0.050	0.000	0.000	0.000	0.000
17	A	19	LYS	1	0.839	0.930	31.121	-8.360	-8.360	0.000	0.000	0.000	0.000
18	A	20	TYR	0	0.023	-0.007	27.084	0.314	0.314	0.000	0.000	0.000	0.000
19	A	21	TYR	0	0.006	0.002	24.509	-0.196	-0.196	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.918	0.963	19.455	-13.959	-13.959	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.010	-0.032	15.831	-0.876	-0.876	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.058	0.027	19.670	0.108	0.108	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.760	-0.883	15.058	17.743	17.743	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.065	-0.031	16.430	0.346	0.346	0.000	0.000	0.000	0.000
25	A	27	VAL	0	0.005	0.006	18.407	-0.430	-0.430	0.000	0.000	0.000	0.000
26	A	28	ILE	0	0.031	0.016	21.004	-0.417	-0.417	0.000	0.000	0.000	0.000
27	A	29	LYS	1	0.853	0.944	13.383	-20.578	-20.578	0.000	0.000	0.000	0.000
28	A	30	ASN	0	-0.011	-0.023	19.931	0.372	0.372	0.000	0.000	0.000	0.000
29	A	31	ALA	0	-0.032	0.006	21.953	0.023	0.023	0.000	0.000	0.000	0.000
30	A	49	PRO	0	0.033	0.006	16.447	-0.302	-0.302	0.000	0.000	0.000	0.000
31	A	50	LEU	0	0.045	0.017	18.397	-0.229	-0.229	0.000	0.000	0.000	0.000
32	A	51	ASP	-1	-0.901	-0.945	14.471	18.517	18.517	0.000	0.000	0.000	0.000
33	A	52	ASN	0	-0.039	-0.024	16.220	0.237	0.237	0.000	0.000	0.000	0.000
34	A	53	TYR	0	-0.019	0.004	18.171	-0.593	-0.593	0.000	0.000	0.000	0.000
35	A	54	LEU	0	-0.013	-0.010	20.050	0.470	0.470	0.000	0.000	0.000	0.000
36	A	55	VAL	0	-0.032	-0.010	22.883	-0.371	-0.371	0.000	0.000	0.000	0.000
37	A	56	ALA	0	0.009	0.004	25.635	0.227	0.227	0.000	0.000	0.000	0.000
38	A	57	GLU	-1	-0.917	-0.968	25.991	10.878	10.878	0.000	0.000	0.000	0.000
39	A	58	ASP	-1	-0.860	-0.938	29.492	8.175	8.175	0.000	0.000	0.000	0.000
40	A	59	PRO	0	0.030	0.006	33.235	0.056	0.056	0.000	0.000	0.000	0.000
41	A	60	PHE	0	-0.034	-0.023	34.941	-0.089	-0.089	0.000	0.000	0.000	0.000
42	A	61	LEU	0	-0.054	-0.014	32.790	-0.096	-0.096	0.000	0.000	0.000	0.000
43	A	62	GLY	0	0.050	0.046	30.442	0.225	0.225	0.000	0.000	0.000	0.000
44	A	63	PRO	0	-0.024	-0.021	28.703	-0.312	-0.312	0.000	0.000	0.000	0.000
45	A	64	GLY	0	0.017	0.013	31.657	-0.178	-0.178	0.000	0.000	0.000	0.000
46	A	65	LYS	1	0.826	0.898	35.058	-7.224	-7.224	0.000	0.000	0.000	0.000
47	A	66	ASN	0	0.011	-0.014	37.672	0.109	0.109	0.000	0.000	0.000	0.000
48	A	67	GLN	0	-0.034	-0.040	40.568	0.054	0.054	0.000	0.000	0.000	0.000
49	A	68	LYS	1	0.844	0.927	44.366	-6.523	-6.523	0.000	0.000	0.000	0.000
50	A	69	LEU	0	0.074	0.057	46.571	-0.108	-0.108	0.000	0.000	0.000	0.000
51	A	70	THR	0	-0.056	-0.047	49.840	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	71	LEU	0	-0.032	-0.004	52.007	-0.094	-0.094	0.000	0.000	0.000	0.000
53	A	72	PHE	0	0.004	-0.003	54.854	-0.112	-0.112	0.000	0.000	0.000	0.000
54	A	73	LYS	1	0.856	0.906	54.106	-5.596	-5.596	0.000	0.000	0.000	0.000
55	A	74	GLH	0	-0.014	-0.027	57.970	-0.091	-0.091	0.000	0.000	0.000	0.000
56	A	75	ILE	0	0.031	0.023	58.759	0.085	0.085	0.000	0.000	0.000	0.000
57	A	76	ARG	1	0.751	0.832	59.180	-5.183	-5.183	0.000	0.000	0.000	0.000
58	A	77	ASN	0	0.010	0.000	61.269	0.003	0.003	0.000	0.000	0.000	0.000
59	A	78	VAL	0	-0.016	0.003	57.702	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	79	LYS	1	0.836	0.897	61.088	-4.816	-4.816	0.000	0.000	0.000	0.000
61	A	80	PRO	0	0.088	0.054	59.788	0.073	0.073	0.000	0.000	0.000	0.000
62	A	81	ASP	-1	-0.800	-0.877	57.921	5.324	5.324	0.000	0.000	0.000	0.000
63	A	82	THR	0	-0.090	-0.053	58.994	-0.053	-0.053	0.000	0.000	0.000	0.000
64	A	83	MET	0	-0.006	0.004	51.563	0.093	0.093	0.000	0.000	0.000	0.000
65	A	84	LYS	1	0.849	0.924	57.270	-5.071	-5.071	0.000	0.000	0.000	0.000
66	A	85	LEU	0	-0.019	0.008	56.660	0.112	0.112	0.000	0.000	0.000	0.000
67	A	86	VAL	0	0.004	0.011	53.332	-0.074	-0.074	0.000	0.000	0.000	0.000
68	A	87	VAL	0	-0.006	0.004	54.078	-0.074	-0.074	0.000	0.000	0.000	0.000
69	A	88	GLY	0	0.054	0.025	56.750	0.052	0.052	0.000	0.000	0.000	0.000
70	A	89	TRP	0	-0.028	-0.003	52.595	-0.124	-0.124	0.000	0.000	0.000	0.000
71	A	90	LYS	1	1.019	1.001	58.369	-4.823	-4.823	0.000	0.000	0.000	0.000
72	A	91	GLY	0	0.086	0.032	56.212	0.039	0.039	0.000	0.000	0.000	0.000
73	A	92	LYS	1	1.019	1.000	56.559	-4.864	-4.864	0.000	0.000	0.000	0.000
74	A	93	GLU	-1	-0.886	-0.921	58.644	5.072	5.072	0.000	0.000	0.000	0.000
75	A	94	PHE	0	0.022	0.011	49.683	0.008	0.008	0.000	0.000	0.000	0.000
76	A	95	TYR	0	0.016	-0.002	50.639	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	96	ARG	1	0.787	0.882	54.759	-5.148	-5.148	0.000	0.000	0.000	0.000
78	A	97	GLU	-1	-0.829	-0.901	55.276	5.403	5.403	0.000	0.000	0.000	0.000
79	A	98	THR	0	-0.019	-0.026	49.888	0.078	0.078	0.000	0.000	0.000	0.000
80	A	99	TRP	0	-0.012	-0.006	52.152	0.020	0.020	0.000	0.000	0.000	0.000
81	A	100	THR	0	-0.029	-0.045	53.635	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	101	ARG	1	0.830	0.901	53.346	-5.560	-5.560	0.000	0.000	0.000	0.000
83	A	102	PHE	0	0.024	0.013	45.946	0.048	0.048	0.000	0.000	0.000	0.000
84	A	103	MET	0	-0.049	-0.007	50.629	0.103	0.103	0.000	0.000	0.000	0.000
85	A	104	GLU	-1	-0.909	-0.944	53.029	5.416	5.416	0.000	0.000	0.000	0.000
86	A	105	ASP	-1	-0.904	-0.938	49.267	6.183	6.183	0.000	0.000	0.000	0.000
87	A	106	SER	0	-0.003	-0.009	48.439	0.125	0.125	0.000	0.000	0.000	0.000
88	A	107	PHE	0	-0.071	-0.021	49.990	0.056	0.056	0.000	0.000	0.000	0.000
89	A	108	PRO	0	-0.041	-0.025	51.714	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	109	ILE	0	0.020	0.002	46.360	0.092	0.092	0.000	0.000	0.000	0.000
91	A	110	VAL	0	-0.049	-0.025	45.994	-0.020	-0.020	0.000	0.000	0.000	0.000
92	A	111	ASN	0	-0.021	-0.018	42.333	0.008	0.008	0.000	0.000	0.000	0.000
93	A	112	ASP	-1	-0.873	-0.927	41.310	6.895	6.895	0.000	0.000	0.000	0.000
94	A	113	GLN	0	0.008	-0.013	40.198	0.268	0.268	0.000	0.000	0.000	0.000
95	A	114	GLU	-1	-0.795	-0.867	35.962	8.194	8.194	0.000	0.000	0.000	0.000
96	A	115	VAL	0	-0.003	-0.012	39.367	0.105	0.105	0.000	0.000	0.000	0.000
97	A	116	MET	0	-0.088	-0.013	33.483	0.002	0.002	0.000	0.000	0.000	0.000
98	A	117	ASP	-1	-0.778	-0.880	37.701	7.772	7.772	0.000	0.000	0.000	0.000
99	A	118	VAL	0	-0.022	-0.006	39.767	-0.081	-0.081	0.000	0.000	0.000	0.000
100	A	119	PHE	0	0.030	0.009	37.592	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	120	LEU	0	-0.004	0.008	43.600	-0.124	-0.124	0.000	0.000	0.000	0.000
102	A	121	VAL	0	-0.017	-0.015	44.170	0.119	0.119	0.000	0.000	0.000	0.000
103	A	122	VAL	0	-0.001	0.006	46.893	-0.159	-0.159	0.000	0.000	0.000	0.000
104	A	123	ASN	0	-0.022	-0.016	47.310	0.007	0.007	0.000	0.000	0.000	0.000
105	A	124	MET	0	-0.043	-0.014	48.622	-0.155	-0.155	0.000	0.000	0.000	0.000
106	A	125	ARG	1	0.912	0.948	51.373	-5.857	-5.857	0.000	0.000	0.000	0.000
107	A	126	PRO	0	0.060	0.035	53.969	-0.090	-0.090	0.000	0.000	0.000	0.000
108	A	127	THR	0	-0.074	-0.072	57.155	0.038	0.038	0.000	0.000	0.000	0.000
109	A	128	ARG	1	0.904	0.946	60.021	-5.022	-5.022	0.000	0.000	0.000	0.000
110	A	129	PRO	0	0.032	0.021	58.574	0.092	0.092	0.000	0.000	0.000	0.000
111	A	130	ASN	0	-0.032	-0.041	58.107	-0.068	-0.068	0.000	0.000	0.000	0.000
112	A	131	ARG	1	0.810	0.910	57.572	-5.178	-5.178	0.000	0.000	0.000	0.000
113	A	132	CYS	0	-0.051	-0.037	54.203	0.120	0.120	0.000	0.000	0.000	0.000
114	A	133	TYR	0	-0.018	0.000	53.264	-0.046	-0.046	0.000	0.000	0.000	0.000
115	A	134	LYS	1	0.850	0.921	45.455	-6.660	-6.660	0.000	0.000	0.000	0.000
116	A	135	PHE	0	0.031	0.000	49.520	-0.128	-0.128	0.000	0.000	0.000	0.000
117	A	136	LEU	0	-0.046	-0.013	48.904	0.155	0.155	0.000	0.000	0.000	0.000
118	A	137	ALA	0	0.014	-0.009	47.638	-0.132	-0.132	0.000	0.000	0.000	0.000
119	A	138	GLN	0	0.049	0.024	47.380	0.135	0.135	0.000	0.000	0.000	0.000
120	A	139	HIS	0	0.009	0.015	44.450	-0.161	-0.161	0.000	0.000	0.000	0.000
121	A	140	ALA	0	0.007	0.008	49.466	0.031	0.031	0.000	0.000	0.000	0.000
122	A	141	LEU	0	-0.004	0.007	44.978	-0.044	-0.044	0.000	0.000	0.000	0.000
123	A	142	ARG	1	0.864	0.934	49.578	-5.703	-5.703	0.000	0.000	0.000	0.000
124	A	143	CYS	0	0.071	0.046	51.271	0.088	0.088	0.000	0.000	0.000	0.000
125	A	144	ASP	-1	-0.864	-0.937	53.281	5.425	5.425	0.000	0.000	0.000	0.000
126	A	145	PRO	0	-0.102	-0.083	57.063	0.008	0.008	0.000	0.000	0.000	0.000
127	A	146	ASP	-1	-0.942	-0.938	59.428	4.864	4.864	0.000	0.000	0.000	0.000
128	A	147	TYR	0	0.022	-0.011	57.599	0.083	0.083	0.000	0.000	0.000	0.000
129	A	148	VAL	0	-0.007	0.008	60.160	0.046	0.046	0.000	0.000	0.000	0.000
130	A	149	PRO	0	-0.017	-0.006	58.246	0.000	0.000	0.000	0.000	0.000	0.000
131	A	150	HIS	0	0.041	0.032	60.326	-0.115	-0.115	0.000	0.000	0.000	0.000
132	A	151	ASP	-1	-0.774	-0.855	60.510	5.078	5.078	0.000	0.000	0.000	0.000
133	A	152	VAL	0	-0.022	-0.024	60.837	0.060	0.060	0.000	0.000	0.000	0.000
134	A	153	ILE	0	-0.013	0.006	55.000	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	154	ARG	1	0.862	0.894	58.812	-5.143	-5.143	0.000	0.000	0.000	0.000
136	A	155	ILE	0	-0.019	-0.001	53.026	0.073	0.073	0.000	0.000	0.000	0.000
137	A	156	VAL	0	0.006	-0.003	52.539	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	157	GLU	-1	-0.945	-0.966	47.918	6.384	6.384	0.000	0.000	0.000	0.000
139	A	158	PRO	0	-0.028	0.001	48.378	0.059	0.059	0.000	0.000	0.000	0.000
140	A	159	SER	0	0.016	0.004	44.056	0.193	0.193	0.000	0.000	0.000	0.000
141	A	160	TRP	0	0.007	-0.007	44.304	-0.118	-0.118	0.000	0.000	0.000	0.000
142	A	161	VAL	0	-0.017	0.002	43.945	0.177	0.177	0.000	0.000	0.000	0.000
143	A	162	GLY	0	0.050	0.035	42.520	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	163	SER	0	0.028	-0.001	42.715	-0.117	-0.117	0.000	0.000	0.000	0.000
145	A	164	ASN	0	-0.022	-0.013	42.190	-0.085	-0.085	0.000	0.000	0.000	0.000
146	A	165	ASN	0	-0.027	-0.007	44.329	-0.098	-0.098	0.000	0.000	0.000	0.000
147	A	166	GLU	-1	-0.803	-0.897	43.857	6.823	6.823	0.000	0.000	0.000	0.000
148	A	167	TYR	0	-0.019	-0.017	44.218	0.203	0.203	0.000	0.000	0.000	0.000
149	A	168	ARG	1	0.850	0.915	38.686	-7.705	-7.705	0.000	0.000	0.000	0.000
150	A	169	ILE	0	-0.004	0.000	42.284	0.118	0.118	0.000	0.000	0.000	0.000
151	A	170	SER	0	-0.063	-0.041	39.835	-0.118	-0.118	0.000	0.000	0.000	0.000
152	A	171	LEU	0	-0.007	-0.019	41.983	-0.108	-0.108	0.000	0.000	0.000	0.000
153	A	172	ALA	0	0.015	0.027	40.377	-0.124	-0.124	0.000	0.000	0.000	0.000
154	A	173	LYS	1	0.951	0.984	39.849	-7.165	-7.165	0.000	0.000	0.000	0.000
155	A	187	TYR	0	0.079	0.031	47.930	-0.024	-0.024	0.000	0.000	0.000	0.000
156	A	188	THR	0	-0.005	-0.011	50.065	-0.074	-0.074	0.000	0.000	0.000	0.000
157	A	189	ASN	0	0.025	0.011	53.507	0.082	0.082	0.000	0.000	0.000	0.000
158	A	190	SER	0	-0.028	-0.040	56.782	-0.039	-0.039	0.000	0.000	0.000	0.000
159	A	191	PHE	0	0.010	0.010	56.006	0.035	0.035	0.000	0.000	0.000	0.000
160	A	192	GLU	-1	-0.842	-0.902	57.658	5.001	5.001	0.000	0.000	0.000	0.000
161	A	193	GLN	0	0.079	0.037	56.041	0.142	0.142	0.000	0.000	0.000	0.000
162	A	194	PHE	0	-0.034	-0.012	50.118	0.078	0.078	0.000	0.000	0.000	0.000
163	A	195	ILE	0	-0.055	-0.030	53.961	0.073	0.073	0.000	0.000	0.000	0.000
164	A	196	ASP	-1	-0.853	-0.923	56.181	5.168	5.168	0.000	0.000	0.000	0.000
165	A	197	ARG	1	0.766	0.878	51.313	-5.733	-5.733	0.000	0.000	0.000	0.000
166	A	198	VAL	0	0.013	0.000	51.280	0.123	0.123	0.000	0.000	0.000	0.000
167	A	199	ILE	0	-0.003	0.004	48.173	0.101	0.101	0.000	0.000	0.000	0.000
168	A	200	TRP	0	-0.048	-0.020	49.030	0.127	0.127	0.000	0.000	0.000	0.000
169	A	201	GLU	-1	-0.908	-0.946	49.103	6.001	6.001	0.000	0.000	0.000	0.000
170	A	202	ASN	0	-0.099	-0.046	44.785	0.240	0.240	0.000	0.000	0.000	0.000
171	A	203	PHE	0	-0.005	-0.019	44.580	0.150	0.150	0.000	0.000	0.000	0.000
172	A	204	TYR	0	0.026	0.032	44.230	-0.102	-0.102	0.000	0.000	0.000	0.000
173	A	205	LYS	1	0.910	0.965	48.686	-5.508	-5.508	0.000	0.000	0.000	0.000
174	A	206	PRO	0	-0.012	0.001	49.046	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	207	ILE	0	-0.043	-0.020	50.956	-0.155	-0.155	0.000	0.000	0.000	0.000
176	A	208	VAL	0	0.033	0.002	50.185	0.115	0.115	0.000	0.000	0.000	0.000
177	A	209	TYR	0	-0.030	-0.022	52.327	-0.119	-0.119	0.000	0.000	0.000	0.000
178	A	210	ILE	0	0.009	-0.007	50.472	0.143	0.143	0.000	0.000	0.000	0.000
179	A	211	GLY	0	0.058	0.019	53.284	-0.154	-0.154	0.000	0.000	0.000	0.000
180	A	212	THR	0	-0.046	-0.016	53.376	0.089	0.089	0.000	0.000	0.000	0.000
181	A	213	ASP	-1	-0.791	-0.894	50.851	6.117	6.117	0.000	0.000	0.000	0.000
182	A	214	SER	0	-0.027	-0.035	54.119	-0.033	-0.033	0.000	0.000	0.000	0.000
183	A	215	ALA	0	-0.004	-0.001	57.306	-0.030	-0.030	0.000	0.000	0.000	0.000
184	A	216	GLU	-1	-0.882	-0.934	60.325	4.925	4.925	0.000	0.000	0.000	0.000
185	A	217	GLU	-1	-0.813	-0.890	61.231	4.834	4.834	0.000	0.000	0.000	0.000
186	A	218	GLU	-1	-0.769	-0.854	57.895	5.376	5.376	0.000	0.000	0.000	0.000
187	A	219	GLU	-1	-0.891	-0.903	60.798	4.912	4.912	0.000	0.000	0.000	0.000
188	A	220	ILE	0	-0.009	-0.003	55.816	0.072	0.072	0.000	0.000	0.000	0.000
189	A	221	LEU	0	0.000	-0.002	56.790	-0.075	-0.075	0.000	0.000	0.000	0.000
190	A	222	LEU	0	-0.006	-0.006	53.968	0.132	0.132	0.000	0.000	0.000	0.000
191	A	223	GLU	-1	-0.833	-0.904	50.480	5.992	5.992	0.000	0.000	0.000	0.000
192	A	224	VAL	0	0.010	0.014	51.705	0.121	0.121	0.000	0.000	0.000	0.000
193	A	225	SER	0	0.011	0.002	48.442	-0.090	-0.090	0.000	0.000	0.000	0.000
194	A	226	LEU	0	0.008	0.021	47.483	0.044	0.044	0.000	0.000	0.000	0.000
195	A	227	VAL	0	-0.021	-0.010	41.784	-0.037	-0.037	0.000	0.000	0.000	0.000
196	A	228	PHE	0	0.041	0.017	42.916	0.107	0.107	0.000	0.000	0.000	0.000
197	A	229	LYS	1	0.789	0.904	34.990	-8.358	-8.358	0.000	0.000	0.000	0.000
198	A	230	VAL	0	-0.013	-0.015	39.055	-0.047	-0.047	0.000	0.000	0.000	0.000
199	A	231	LYS	1	0.841	0.898	32.684	-8.595	-8.595	0.000	0.000	0.000	0.000
200	A	232	GLU	-1	-0.833	-0.904	36.808	7.054	7.054	0.000	0.000	0.000	0.000
201	A	233	PHE	0	-0.042	-0.025	33.980	0.268	0.268	0.000	0.000	0.000	0.000
202	A	234	ALA	0	0.018	0.013	38.052	-0.121	-0.121	0.000	0.000	0.000	0.000
203	A	235	PRO	0	-0.014	-0.006	38.488	0.193	0.193	0.000	0.000	0.000	0.000
204	A	236	ASP	-1	-0.942	-0.955	37.177	7.925	7.925	0.000	0.000	0.000	0.000
205	A	237	ALA	0	-0.016	-0.018	39.308	-0.075	-0.075	0.000	0.000	0.000	0.000
206	A	238	PRO	0	-0.038	0.000	43.082	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	239	LEU	0	0.016	0.010	45.834	-0.083	-0.083	0.000	0.000	0.000	0.000
208	A	240	PHE	0	-0.020	-0.022	48.430	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	241	THR	0	-0.004	-0.008	52.113	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	242	GLY	0	-0.007	0.022	55.871	0.035	0.035	0.000	0.000	0.000	0.000
211	A	243	PRO	0	-0.014	-0.013	57.767	-0.077	-0.077	0.000	0.000	0.000	0.000
212	A	244	ALA	0	0.071	0.027	52.370	0.019	0.019	0.000	0.000	0.000	0.000
213	A	245	TYR	0	-0.049	-0.023	47.722	-0.087	-0.087	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)