FMO DATABASE

FMODB ID: 52YJZ

Calculation Name: 1WDE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WDE

Chain ID: A

ChEMBL ID:

UniProt ID: Q9YDI2

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:

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	288
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3668226.330041
FMO2-HF: Nuclear repulsion	3560384.960606
FMO2-HF: Total energy	-107841.369435
FMO2-MP2: Total energy	-108157.975157

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:6:GLU)

Summations of interaction energy for fragment #1(A:6:GLU)

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.
77.437	81.595	2.031	-2.295	-3.891	0.01

Interaction energy analysis for fragmet #1(A:6:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.977 / q_NPA : -0.997

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	8	VAL	0	-0.030	-0.009	3.589	2.674	4.400	0.005	-0.906	-0.825	0.003
4	A	9	THR	0	-0.046	-0.020	3.861	0.622	0.963	0.000	-0.033	-0.308	0.000
5	A	10	LEU	0	-0.005	0.001	5.953	-1.593	-1.593	0.000	0.000	0.000	0.000
6	A	11	LEU	0	-0.014	-0.014	6.272	-1.235	-1.235	0.000	0.000	0.000	0.000
7	A	12	LEU	0	0.002	0.009	10.224	-1.929	-1.929	0.000	0.000	0.000	0.000
8	A	13	VAL	0	0.002	-0.015	12.759	-0.168	-0.168	0.000	0.000	0.000	0.000
9	A	14	GLY	0	0.024	-0.002	15.352	-1.034	-1.034	0.000	0.000	0.000	0.000
10	A	15	TRP	0	-0.030	-0.023	15.681	0.414	0.414	0.000	0.000	0.000	0.000
11	A	16	GLY	0	0.026	0.025	20.162	-0.406	-0.406	0.000	0.000	0.000	0.000
12	A	17	TYR	0	-0.025	-0.052	23.530	0.117	0.117	0.000	0.000	0.000	0.000
13	A	18	ALA	0	0.003	0.003	26.503	-0.406	-0.406	0.000	0.000	0.000	0.000
14	A	19	PRO	0	0.021	0.021	25.574	0.477	0.477	0.000	0.000	0.000	0.000
15	A	20	GLY	0	-0.001	-0.004	25.135	-0.458	-0.458	0.000	0.000	0.000	0.000
16	A	21	MET	0	-0.093	-0.041	24.992	-0.273	-0.273	0.000	0.000	0.000	0.000
17	A	22	GLN	0	-0.030	-0.007	19.562	-0.082	-0.082	0.000	0.000	0.000	0.000
18	A	23	THR	0	0.062	0.025	17.467	-0.057	-0.057	0.000	0.000	0.000	0.000
19	A	24	LEU	0	0.013	-0.012	17.540	0.508	0.508	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.916	-0.961	13.268	20.760	20.760	0.000	0.000	0.000	0.000
21	A	26	ALA	0	0.028	0.021	12.784	1.808	1.808	0.000	0.000	0.000	0.000
22	A	27	LEU	0	-0.013	-0.019	13.954	0.800	0.800	0.000	0.000	0.000	0.000
23	A	28	ASP	-1	-0.799	-0.870	11.509	25.638	25.638	0.000	0.000	0.000	0.000
24	A	29	ALA	0	-0.003	-0.001	9.078	2.184	2.184	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.002	0.001	9.445	1.957	1.957	0.000	0.000	0.000	0.000
26	A	31	ARG	1	0.850	0.923	11.535	-20.309	-20.309	0.000	0.000	0.000	0.000
27	A	32	ARG	1	0.784	0.872	6.403	-31.251	-31.251	0.000	0.000	0.000	0.000
28	A	33	ALA	0	0.014	0.027	6.171	3.705	3.705	0.000	0.000	0.000	0.000
29	A	34	ASP	-1	-0.852	-0.909	4.738	35.738	35.799	-0.001	-0.003	-0.057	0.000
30	A	35	VAL	0	-0.041	-0.024	8.073	-3.047	-3.047	0.000	0.000	0.000	0.000
31	A	36	VAL	0	-0.012	-0.009	10.734	1.422	1.422	0.000	0.000	0.000	0.000
32	A	37	TYR	0	0.043	0.023	12.814	-1.781	-1.781	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.018	-0.018	15.843	0.526	0.526	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.711	-0.791	18.985	12.814	12.814	0.000	0.000	0.000	0.000
35	A	40	SER	0	-0.031	-0.049	22.011	-0.087	-0.087	0.000	0.000	0.000	0.000
36	A	41	TYR	0	0.007	0.021	22.765	-0.629	-0.629	0.000	0.000	0.000	0.000
37	A	42	THR	0	-0.081	-0.069	24.195	-0.494	-0.494	0.000	0.000	0.000	0.000
38	A	43	MET	0	-0.055	-0.025	27.065	-0.189	-0.189	0.000	0.000	0.000	0.000
39	A	44	PRO	0	0.042	0.028	28.893	0.036	0.036	0.000	0.000	0.000	0.000
40	A	45	GLY	0	-0.009	-0.006	31.363	0.096	0.096	0.000	0.000	0.000	0.000
41	A	46	SER	0	-0.039	-0.030	26.969	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	47	SER	0	0.020	0.000	27.244	0.323	0.323	0.000	0.000	0.000	0.000
43	A	48	TRP	0	-0.035	-0.011	24.013	0.206	0.206	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.004	0.011	21.158	0.221	0.221	0.000	0.000	0.000	0.000
45	A	50	TYR	0	0.032	0.007	21.086	0.257	0.257	0.000	0.000	0.000	0.000
46	A	51	LYS	1	0.848	0.898	22.110	-11.099	-11.099	0.000	0.000	0.000	0.000
47	A	52	SER	0	-0.021	0.002	22.811	0.427	0.427	0.000	0.000	0.000	0.000
48	A	53	VAL	0	0.037	0.011	16.851	0.481	0.481	0.000	0.000	0.000	0.000
49	A	54	VAL	0	0.018	0.010	18.038	0.824	0.824	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.853	-0.911	19.440	12.389	12.389	0.000	0.000	0.000	0.000
51	A	56	ALA	0	-0.075	-0.028	16.732	0.155	0.155	0.000	0.000	0.000	0.000
52	A	57	ALA	0	-0.001	-0.010	14.458	1.020	1.020	0.000	0.000	0.000	0.000
53	A	58	GLY	0	-0.030	0.000	15.002	0.556	0.556	0.000	0.000	0.000	0.000
54	A	59	GLU	-1	-0.939	-0.970	17.735	12.798	12.798	0.000	0.000	0.000	0.000
55	A	60	ALA	0	-0.016	-0.017	16.534	0.096	0.096	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.841	0.906	9.817	-24.284	-24.284	0.000	0.000	0.000	0.000
57	A	62	VAL	0	-0.023	0.012	14.927	0.643	0.643	0.000	0.000	0.000	0.000
58	A	63	VAL	0	-0.022	-0.005	16.601	-0.980	-0.980	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.814	-0.896	18.733	13.154	13.154	0.000	0.000	0.000	0.000
60	A	65	ALA	0	-0.008	0.004	19.280	0.143	0.143	0.000	0.000	0.000	0.000
61	A	66	SER	0	-0.023	-0.043	21.440	-0.335	-0.335	0.000	0.000	0.000	0.000
62	A	67	ARG	1	0.880	0.899	23.505	-10.663	-10.663	0.000	0.000	0.000	0.000
63	A	68	ARG	0	0.017	-0.008	24.613	0.388	0.388	0.000	0.000	0.000	0.000
64	A	69	ASP	-1	-0.774	-0.853	20.985	12.562	12.562	0.000	0.000	0.000	0.000
65	A	70	LEU	0	-0.021	-0.010	18.010	0.590	0.590	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.826	-0.865	20.905	11.875	11.875	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.865	-0.908	23.762	10.166	10.166	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.722	0.842	21.306	-11.840	-11.840	0.000	0.000	0.000	0.000
69	A	74	SER	0	0.007	-0.003	18.738	0.372	0.372	0.000	0.000	0.000	0.000
70	A	75	ARG	1	0.890	0.914	16.918	-12.940	-12.940	0.000	0.000	0.000	0.000
71	A	76	GLU	-1	-0.838	-0.899	16.209	15.617	15.617	0.000	0.000	0.000	0.000
72	A	77	ILE	0	-0.050	-0.013	13.603	1.077	1.077	0.000	0.000	0.000	0.000
73	A	78	VAL	0	-0.026	-0.014	12.235	1.667	1.667	0.000	0.000	0.000	0.000
74	A	79	SER	0	-0.016	-0.025	10.219	1.287	1.287	0.000	0.000	0.000	0.000
75	A	80	ARG	1	0.791	0.912	7.977	-25.826	-25.826	0.000	0.000	0.000	0.000
76	A	81	ALA	0	-0.069	-0.034	11.586	-1.412	-1.412	0.000	0.000	0.000	0.000
77	A	82	LEU	0	-0.011	-0.010	8.848	-0.137	-0.137	0.000	0.000	0.000	0.000
78	A	83	ASP	-1	-0.805	-0.899	5.003	31.253	31.483	-0.001	-0.023	-0.206	0.000
79	A	84	ALA	0	0.007	0.011	3.515	-0.210	0.029	0.009	-0.059	-0.188	0.000
80	A	85	VAL	0	0.029	0.013	2.414	-2.686	-1.193	2.020	-1.259	-2.253	0.007
81	A	86	VAL	0	0.018	0.016	4.618	-4.069	-4.001	-0.001	-0.012	-0.054	0.000
82	A	87	ALA	0	-0.017	-0.014	8.399	1.348	1.348	0.000	0.000	0.000	0.000
83	A	88	VAL	0	-0.003	-0.010	11.117	-1.541	-1.541	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.043	-0.009	14.742	0.098	0.098	0.000	0.000	0.000	0.000
85	A	90	THR	0	0.018	-0.013	17.269	-0.489	-0.489	0.000	0.000	0.000	0.000
86	A	91	ALA	0	-0.011	-0.003	20.667	0.175	0.175	0.000	0.000	0.000	0.000
87	A	92	GLY	0	-0.029	-0.027	23.571	-0.276	-0.276	0.000	0.000	0.000	0.000
88	A	93	ASP	-1	-0.757	-0.885	20.704	15.648	15.648	0.000	0.000	0.000	0.000
89	A	94	PRO	0	0.032	0.038	17.286	-0.621	-0.621	0.000	0.000	0.000	0.000
90	A	95	MET	0	0.007	0.018	17.482	-0.418	-0.418	0.000	0.000	0.000	0.000
91	A	96	VAL	0	-0.073	-0.038	22.176	-0.707	-0.707	0.000	0.000	0.000	0.000
92	A	97	ALA	0	-0.040	-0.022	25.482	-0.137	-0.137	0.000	0.000	0.000	0.000
93	A	98	THR	0	-0.028	-0.018	22.777	-0.173	-0.173	0.000	0.000	0.000	0.000
94	A	99	THR	0	0.011	-0.027	24.540	0.222	0.222	0.000	0.000	0.000	0.000
95	A	100	HIS	1	0.814	0.901	19.075	-14.015	-14.015	0.000	0.000	0.000	0.000
96	A	101	SER	0	0.063	0.028	19.017	0.813	0.813	0.000	0.000	0.000	0.000
97	A	102	SER	0	-0.042	-0.027	20.116	0.213	0.213	0.000	0.000	0.000	0.000
98	A	103	LEU	0	0.052	0.023	15.318	0.258	0.258	0.000	0.000	0.000	0.000
99	A	104	ALA	0	-0.023	-0.012	15.404	1.025	1.025	0.000	0.000	0.000	0.000
100	A	105	ALA	0	-0.005	0.003	16.079	0.801	0.801	0.000	0.000	0.000	0.000
101	A	106	GLU	-1	-0.790	-0.877	17.209	15.574	15.574	0.000	0.000	0.000	0.000
102	A	107	ALA	0	0.021	0.009	12.585	0.398	0.398	0.000	0.000	0.000	0.000
103	A	108	LEU	0	-0.039	-0.023	13.478	1.000	1.000	0.000	0.000	0.000	0.000
104	A	109	GLU	-1	-0.980	-0.981	14.936	14.762	14.762	0.000	0.000	0.000	0.000
105	A	110	ALA	0	-0.057	-0.015	14.238	-0.303	-0.303	0.000	0.000	0.000	0.000
106	A	111	GLY	0	-0.013	-0.013	12.656	0.768	0.768	0.000	0.000	0.000	0.000
107	A	112	VAL	0	-0.037	-0.004	8.585	2.223	2.223	0.000	0.000	0.000	0.000
108	A	113	ALA	0	0.000	-0.003	6.860	-1.909	-1.909	0.000	0.000	0.000	0.000
109	A	114	VAL	0	-0.011	0.001	8.484	2.076	2.076	0.000	0.000	0.000	0.000
110	A	115	ARG	1	0.878	0.933	7.497	-31.278	-31.278	0.000	0.000	0.000	0.000
111	A	116	TYR	0	-0.044	-0.045	10.823	-0.399	-0.399	0.000	0.000	0.000	0.000
112	A	117	ILE	0	-0.013	-0.003	10.573	0.674	0.674	0.000	0.000	0.000	0.000
113	A	118	PRO	0	0.016	0.020	14.515	-0.814	-0.814	0.000	0.000	0.000	0.000
114	A	119	GLY	0	0.024	0.013	18.336	0.308	0.308	0.000	0.000	0.000	0.000
115	A	120	VAL	0	-0.020	-0.012	20.865	-0.503	-0.503	0.000	0.000	0.000	0.000
116	A	121	SER	0	0.063	0.029	24.654	-0.345	-0.345	0.000	0.000	0.000	0.000
117	A	122	GLY	0	0.064	0.018	26.211	-0.287	-0.287	0.000	0.000	0.000	0.000
118	A	123	VAL	0	0.013	0.005	29.516	-0.338	-0.338	0.000	0.000	0.000	0.000
119	A	124	GLN	0	0.011	0.008	25.760	-0.140	-0.140	0.000	0.000	0.000	0.000
120	A	125	ALA	0	0.004	0.007	30.125	-0.268	-0.268	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.029	0.017	31.722	-0.295	-0.295	0.000	0.000	0.000	0.000
122	A	127	ARG	1	0.869	0.919	32.663	-9.645	-9.645	0.000	0.000	0.000	0.000
123	A	128	GLY	0	0.007	0.015	34.061	-0.266	-0.266	0.000	0.000	0.000	0.000
124	A	129	ALA	0	-0.002	0.003	35.368	-0.240	-0.240	0.000	0.000	0.000	0.000
125	A	130	THR	0	-0.004	-0.016	37.541	-0.294	-0.294	0.000	0.000	0.000	0.000
126	A	131	MET	0	-0.065	-0.032	39.273	-0.214	-0.214	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.018	-0.001	40.579	-0.166	-0.166	0.000	0.000	0.000	0.000
128	A	133	SER	0	-0.011	-0.016	39.486	0.287	0.287	0.000	0.000	0.000	0.000
129	A	134	PHE	0	0.040	0.015	31.056	0.004	0.004	0.000	0.000	0.000	0.000
130	A	135	TYR	0	-0.002	-0.014	35.690	0.058	0.058	0.000	0.000	0.000	0.000
131	A	136	ARG	1	0.750	0.865	38.025	-7.220	-7.220	0.000	0.000	0.000	0.000
132	A	137	PHE	0	-0.031	-0.011	35.962	-0.113	-0.113	0.000	0.000	0.000	0.000
133	A	138	GLY	0	0.034	0.036	36.490	0.175	0.175	0.000	0.000	0.000	0.000
134	A	139	GLY	0	-0.017	-0.010	35.306	0.305	0.305	0.000	0.000	0.000	0.000
135	A	140	THR	0	-0.009	-0.006	33.076	-0.192	-0.192	0.000	0.000	0.000	0.000
136	A	141	VAL	0	-0.028	-0.009	35.363	0.067	0.067	0.000	0.000	0.000	0.000
137	A	142	THR	0	0.034	0.008	33.981	0.141	0.141	0.000	0.000	0.000	0.000
138	A	143	LEU	0	-0.011	-0.001	37.053	-0.136	-0.136	0.000	0.000	0.000	0.000
139	A	144	PRO	0	0.014	0.007	38.980	0.147	0.147	0.000	0.000	0.000	0.000
140	A	145	GLY	0	0.077	0.015	39.429	-0.194	-0.194	0.000	0.000	0.000	0.000
141	A	146	PRO	0	-0.009	-0.004	41.266	0.014	0.014	0.000	0.000	0.000	0.000
142	A	147	TRP	0	-0.010	-0.017	37.714	-0.181	-0.181	0.000	0.000	0.000	0.000
143	A	148	ARG	1	0.825	0.903	35.136	-8.579	-8.579	0.000	0.000	0.000	0.000
144	A	149	GLY	0	-0.004	0.010	40.486	0.013	0.013	0.000	0.000	0.000	0.000
145	A	150	VAL	0	-0.019	-0.011	41.883	-0.099	-0.099	0.000	0.000	0.000	0.000
146	A	151	THR	0	0.027	0.024	44.348	0.100	0.100	0.000	0.000	0.000	0.000
147	A	152	PRO	0	-0.022	0.004	42.674	0.078	0.078	0.000	0.000	0.000	0.000
148	A	153	ILE	0	0.034	0.015	44.232	0.073	0.073	0.000	0.000	0.000	0.000
149	A	154	SER	0	0.008	0.000	41.631	-0.014	-0.014	0.000	0.000	0.000	0.000
150	A	155	VAL	0	-0.032	-0.020	39.565	0.137	0.137	0.000	0.000	0.000	0.000
151	A	156	ALA	0	0.048	0.014	42.211	0.042	0.042	0.000	0.000	0.000	0.000
152	A	157	ARG	1	0.857	0.918	43.728	-7.098	-7.098	0.000	0.000	0.000	0.000
153	A	158	ARG	1	0.865	0.924	36.088	-8.589	-8.589	0.000	0.000	0.000	0.000
154	A	159	ILE	0	-0.019	0.005	42.402	0.085	0.085	0.000	0.000	0.000	0.000
155	A	160	TYR	0	-0.036	-0.057	43.839	-0.051	-0.051	0.000	0.000	0.000	0.000
156	A	161	LEU	0	-0.002	0.003	42.954	-0.030	-0.030	0.000	0.000	0.000	0.000
157	A	162	ASN	0	-0.043	-0.026	39.240	0.132	0.132	0.000	0.000	0.000	0.000
158	A	163	LEU	0	-0.014	-0.002	42.909	-0.062	-0.062	0.000	0.000	0.000	0.000
159	A	164	CYS	0	-0.100	-0.036	46.407	-0.069	-0.069	0.000	0.000	0.000	0.000
160	A	165	ALA	0	-0.013	0.011	42.939	-0.067	-0.067	0.000	0.000	0.000	0.000
161	A	166	GLY	0	0.001	0.008	44.568	0.044	0.044	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.036	-0.028	39.309	0.045	0.045	0.000	0.000	0.000	0.000
163	A	168	HIS	0	-0.029	-0.031	40.326	-0.166	-0.166	0.000	0.000	0.000	0.000
164	A	169	THR	0	0.063	0.043	39.562	0.266	0.266	0.000	0.000	0.000	0.000
165	A	170	THR	0	-0.023	0.001	34.742	0.027	0.027	0.000	0.000	0.000	0.000
166	A	171	ALA	0	0.019	-0.002	37.550	0.085	0.085	0.000	0.000	0.000	0.000
167	A	172	LEU	0	0.024	0.007	31.934	-0.058	-0.058	0.000	0.000	0.000	0.000
168	A	173	LEU	0	-0.010	0.009	36.264	-0.222	-0.222	0.000	0.000	0.000	0.000
169	A	174	ASP	-1	-0.734	-0.848	35.494	8.979	8.979	0.000	0.000	0.000	0.000
170	A	175	VAL	0	0.006	-0.006	31.670	-0.158	-0.158	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.770	-0.870	35.166	8.324	8.324	0.000	0.000	0.000	0.000
172	A	177	GLU	-1	-0.956	-0.992	33.828	8.465	8.465	0.000	0.000	0.000	0.000
173	A	178	ARG	1	0.800	0.890	33.193	-7.888	-7.888	0.000	0.000	0.000	0.000
174	A	179	GLY	0	0.042	0.036	32.418	0.068	0.068	0.000	0.000	0.000	0.000
175	A	180	VAL	0	-0.057	-0.029	33.023	0.002	0.002	0.000	0.000	0.000	0.000
176	A	181	GLN	0	-0.016	-0.016	35.449	-0.018	-0.018	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.059	-0.013	37.371	-0.249	-0.249	0.000	0.000	0.000	0.000
178	A	183	SER	0	0.063	0.029	40.448	0.068	0.068	0.000	0.000	0.000	0.000
179	A	184	PRO	0	0.046	0.000	41.966	-0.052	-0.052	0.000	0.000	0.000	0.000
180	A	185	GLY	0	0.053	0.053	43.908	-0.035	-0.035	0.000	0.000	0.000	0.000
181	A	186	GLN	0	0.032	0.013	44.442	-0.184	-0.184	0.000	0.000	0.000	0.000
182	A	187	GLY	0	0.024	0.003	43.250	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	188	VAL	0	0.000	-0.014	44.160	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	189	SER	0	-0.021	-0.013	46.465	-0.151	-0.151	0.000	0.000	0.000	0.000
185	A	190	LEU	0	-0.014	0.003	44.375	-0.118	-0.118	0.000	0.000	0.000	0.000
186	A	191	LEU	0	-0.034	-0.013	44.428	0.000	0.000	0.000	0.000	0.000	0.000
187	A	192	LEU	0	-0.012	-0.006	46.703	-0.061	-0.061	0.000	0.000	0.000	0.000
188	A	193	GLU	-1	-0.826	-0.892	50.393	5.816	5.816	0.000	0.000	0.000	0.000
189	A	194	ALA	0	0.010	-0.004	47.345	-0.070	-0.070	0.000	0.000	0.000	0.000
190	A	195	ASP	-1	-0.736	-0.855	49.284	6.213	6.213	0.000	0.000	0.000	0.000
191	A	196	ARG	1	0.773	0.871	50.990	-6.041	-6.041	0.000	0.000	0.000	0.000
192	A	197	GLU	-1	-0.913	-0.952	50.872	6.135	6.135	0.000	0.000	0.000	0.000
193	A	198	TYR	0	-0.043	-0.057	49.334	-0.023	-0.023	0.000	0.000	0.000	0.000
194	A	199	ALA	0	-0.022	-0.009	51.734	-0.051	-0.051	0.000	0.000	0.000	0.000
195	A	200	ARG	1	0.946	0.975	54.346	-5.708	-5.708	0.000	0.000	0.000	0.000
196	A	201	GLU	-1	-0.924	-0.971	50.994	6.202	6.202	0.000	0.000	0.000	0.000
197	A	202	ALA	0	-0.028	-0.013	52.571	-0.034	-0.034	0.000	0.000	0.000	0.000
198	A	203	GLY	0	-0.010	0.011	54.561	-0.040	-0.040	0.000	0.000	0.000	0.000
199	A	204	ALA	0	-0.042	-0.028	55.691	-0.070	-0.070	0.000	0.000	0.000	0.000
200	A	205	PRO	0	-0.033	-0.013	57.793	-0.011	-0.011	0.000	0.000	0.000	0.000
201	A	206	ALA	0	0.052	0.024	54.564	0.092	0.092	0.000	0.000	0.000	0.000
202	A	207	LEU	0	-0.107	-0.064	53.262	-0.118	-0.118	0.000	0.000	0.000	0.000
203	A	208	LEU	0	-0.003	-0.003	47.057	0.022	0.022	0.000	0.000	0.000	0.000
204	A	209	ALA	0	0.044	0.024	50.730	0.049	0.049	0.000	0.000	0.000	0.000
205	A	210	ARG	1	0.835	0.889	52.781	-5.608	-5.608	0.000	0.000	0.000	0.000
206	A	211	LEU	0	-0.028	0.005	48.219	-0.050	-0.050	0.000	0.000	0.000	0.000
207	A	212	PRO	0	-0.002	0.007	49.471	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	213	SER	0	-0.045	-0.027	45.401	0.134	0.134	0.000	0.000	0.000	0.000
209	A	214	VAL	0	-0.002	-0.009	42.469	-0.121	-0.121	0.000	0.000	0.000	0.000
210	A	215	LEU	0	0.003	0.027	41.362	0.181	0.181	0.000	0.000	0.000	0.000
211	A	216	VAL	0	-0.035	-0.027	37.065	-0.065	-0.065	0.000	0.000	0.000	0.000
212	A	217	GLU	-1	-0.773	-0.857	36.111	8.442	8.442	0.000	0.000	0.000	0.000
213	A	218	ALA	0	-0.024	-0.005	32.297	-0.092	-0.092	0.000	0.000	0.000	0.000
214	A	219	GLY	0	0.071	0.026	33.614	0.074	0.074	0.000	0.000	0.000	0.000
215	A	220	ALA	0	0.017	0.005	31.217	0.229	0.229	0.000	0.000	0.000	0.000
216	A	221	GLY	0	-0.008	-0.008	31.203	-0.284	-0.284	0.000	0.000	0.000	0.000
217	A	222	GLY	0	-0.012	0.002	32.870	-0.180	-0.180	0.000	0.000	0.000	0.000
218	A	223	GLY	0	-0.023	0.001	34.874	-0.249	-0.249	0.000	0.000	0.000	0.000
219	A	224	HIS	0	-0.010	-0.010	32.855	-0.013	-0.013	0.000	0.000	0.000	0.000
220	A	225	ARG	1	0.811	0.883	37.579	-7.811	-7.811	0.000	0.000	0.000	0.000
221	A	226	VAL	0	0.004	-0.002	39.903	0.128	0.128	0.000	0.000	0.000	0.000
222	A	227	LEU	0	0.023	0.011	42.251	-0.189	-0.189	0.000	0.000	0.000	0.000
223	A	228	TYR	0	-0.002	-0.038	45.469	0.070	0.070	0.000	0.000	0.000	0.000
224	A	229	TRP	0	0.021	0.007	46.741	-0.195	-0.195	0.000	0.000	0.000	0.000
225	A	230	SER	0	0.006	-0.002	49.656	0.038	0.038	0.000	0.000	0.000	0.000
226	A	231	SER	0	-0.031	-0.027	51.766	-0.118	-0.118	0.000	0.000	0.000	0.000
227	A	232	LEU	0	0.042	0.026	46.180	0.015	0.015	0.000	0.000	0.000	0.000
228	A	233	GLU	-1	-0.817	-0.923	50.210	5.968	5.968	0.000	0.000	0.000	0.000
229	A	234	ARG	1	0.873	0.947	53.092	-5.899	-5.899	0.000	0.000	0.000	0.000
230	A	235	LEU	0	0.025	0.022	45.066	0.017	0.017	0.000	0.000	0.000	0.000
231	A	236	SER	0	-0.069	-0.049	48.962	0.057	0.057	0.000	0.000	0.000	0.000
232	A	237	THR	0	-0.009	-0.009	50.140	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	238	ALA	0	-0.047	-0.009	49.376	-0.092	-0.092	0.000	0.000	0.000	0.000
234	A	239	ASP	-1	-0.968	-0.976	48.599	6.688	6.688	0.000	0.000	0.000	0.000
235	A	240	VAL	0	-0.050	-0.029	44.743	-0.053	-0.053	0.000	0.000	0.000	0.000
236	A	241	GLU	-1	-0.825	-0.898	44.536	6.993	6.993	0.000	0.000	0.000	0.000
237	A	242	GLY	0	-0.017	0.004	42.454	0.126	0.126	0.000	0.000	0.000	0.000
238	A	243	GLY	0	0.022	0.006	38.691	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	244	VAL	0	-0.059	-0.018	32.456	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	245	TYR	0	-0.021	-0.034	35.883	0.049	0.049	0.000	0.000	0.000	0.000
241	A	246	SER	0	-0.082	-0.041	35.153	0.266	0.266	0.000	0.000	0.000	0.000
242	A	247	ILE	0	0.030	0.012	37.256	-0.206	-0.206	0.000	0.000	0.000	0.000
243	A	248	VAL	0	-0.008	0.002	38.626	0.200	0.200	0.000	0.000	0.000	0.000
244	A	249	ILE	0	0.021	0.006	41.064	-0.196	-0.196	0.000	0.000	0.000	0.000
245	A	250	PRO	0	-0.013	0.005	43.749	0.096	0.096	0.000	0.000	0.000	0.000
246	A	251	ALA	0	0.062	0.042	44.669	-0.198	-0.198	0.000	0.000	0.000	0.000
247	A	252	ARG	1	0.948	0.968	46.595	-5.892	-5.892	0.000	0.000	0.000	0.000
248	A	253	LEU	0	0.045	0.037	46.457	0.083	0.083	0.000	0.000	0.000	0.000
249	A	254	SER	0	-0.001	-0.018	46.854	-0.160	-0.160	0.000	0.000	0.000	0.000
250	A	255	GLY	0	0.015	-0.011	49.550	0.008	0.008	0.000	0.000	0.000	0.000
251	A	256	VAL	0	0.000	-0.004	46.493	-0.048	-0.048	0.000	0.000	0.000	0.000
252	A	257	GLU	-1	-0.690	-0.807	43.694	7.320	7.320	0.000	0.000	0.000	0.000
253	A	258	GLU	-1	-0.807	-0.892	46.775	6.077	6.077	0.000	0.000	0.000	0.000
254	A	259	TRP	0	-0.067	-0.042	47.012	-0.027	-0.027	0.000	0.000	0.000	0.000
255	A	260	LEU	0	0.017	0.012	43.053	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	261	LEU	0	0.061	0.034	44.036	0.059	0.059	0.000	0.000	0.000	0.000
257	A	262	ALA	0	-0.034	-0.012	45.864	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	263	ALA	0	-0.027	-0.017	46.332	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	264	ALA	0	-0.039	-0.010	42.389	0.026	0.026	0.000	0.000	0.000	0.000
260	A	265	SER	0	-0.014	-0.025	43.646	0.042	0.042	0.000	0.000	0.000	0.000
261	A	266	GLY	0	-0.023	0.006	46.195	-0.080	-0.080	0.000	0.000	0.000	0.000
262	A	267	GLN	0	-0.025	0.014	49.130	-0.132	-0.132	0.000	0.000	0.000	0.000
263	A	268	ARG	1	0.945	0.958	51.396	-5.697	-5.697	0.000	0.000	0.000	0.000
264	A	269	ARG	1	0.964	0.985	51.954	-5.989	-5.989	0.000	0.000	0.000	0.000
265	A	270	PRO	0	-0.008	-0.022	55.371	-0.079	-0.079	0.000	0.000	0.000	0.000
266	A	271	LEU	0	-0.002	0.033	49.388	-0.032	-0.032	0.000	0.000	0.000	0.000
267	A	272	GLU	-1	-0.915	-0.944	53.855	5.525	5.525	0.000	0.000	0.000	0.000
268	A	273	TYR	0	-0.042	-0.040	53.091	0.100	0.100	0.000	0.000	0.000	0.000
269	A	274	ASP	-1	-0.707	-0.809	55.248	5.429	5.429	0.000	0.000	0.000	0.000
270	A	275	ARG	1	0.803	0.890	55.622	-5.650	-5.650	0.000	0.000	0.000	0.000
271	A	276	SER	0	-0.054	-0.036	58.330	-0.066	-0.066	0.000	0.000	0.000	0.000
272	A	277	VAL	0	0.006	0.006	53.609	0.010	0.010	0.000	0.000	0.000	0.000
273	A	278	TYR	0	0.007	-0.027	48.378	-0.017	-0.017	0.000	0.000	0.000	0.000
274	A	279	GLH	0	-0.070	-0.050	53.971	0.054	0.054	0.000	0.000	0.000	0.000
275	A	280	THR	0	0.045	0.010	56.955	0.002	0.002	0.000	0.000	0.000	0.000
276	A	281	VAL	0	0.016	0.013	50.306	0.007	0.007	0.000	0.000	0.000	0.000
277	A	282	GLU	-1	-0.861	-0.922	53.088	5.861	5.861	0.000	0.000	0.000	0.000
278	A	283	GLU	-1	-0.824	-0.886	54.053	5.345	5.345	0.000	0.000	0.000	0.000
279	A	284	ASN	0	0.029	0.012	54.522	-0.132	-0.132	0.000	0.000	0.000	0.000
280	A	286	LYS	1	0.830	0.907	52.565	-5.721	-5.721	0.000	0.000	0.000	0.000
281	A	287	LYS	1	0.785	0.885	55.374	-5.513	-5.513	0.000	0.000	0.000	0.000
282	A	288	GLY	0	0.016	0.018	52.760	-0.037	-0.037	0.000	0.000	0.000	0.000
283	A	289	VAL	0	-0.037	-0.022	52.702	0.075	0.075	0.000	0.000	0.000	0.000
284	A	290	TYR	0	0.029	0.004	48.448	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	291	MET	0	-0.077	-0.047	46.584	0.203	0.203	0.000	0.000	0.000	0.000
286	A	292	GLU	-1	-0.690	-0.774	48.712	6.633	6.633	0.000	0.000	0.000	0.000
287	A	293	PRO	0	-0.073	-0.027	45.338	-0.018	-0.018	0.000	0.000	0.000	0.000
288	A	294	VAL	0	0.007	-0.009	44.537	0.042	0.042	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLU)