FMO DATABASE

FMODB ID: 52R4Z

Calculation Name: 5Y0W-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5Y0W

Chain ID: A

ChEMBL ID:

UniProt ID: P03518

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	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	307
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4498574.468017
FMO2-HF: Nuclear repulsion	4371884.773528
FMO2-HF: Total energy	-126689.69449
FMO2-MP2: Total energy	-127044.345468

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:1:GLU)

Summations of interaction energy for fragment #1(A:1: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.
-97.928	-91.766	27.494	-14.943	-18.714	0.051

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.901 / q_NPA : -0.958

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	3	PRO	0	-0.017	-0.009	3.176	-9.177	-6.810	0.098	-1.027	-1.438	0.007
4	A	4	HIS	0	0.001	0.011	2.762	-12.307	-9.647	0.590	-1.327	-1.924	0.015
5	A	5	LEU	0	0.079	0.050	2.584	-7.805	-6.057	0.698	-0.892	-1.554	0.006
6	A	6	ARG	1	0.742	0.846	5.042	-25.219	-25.119	-0.001	-0.003	-0.096	0.000
7	A	7	ASN	0	-0.054	-0.022	6.119	-4.596	-4.596	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.754	0.841	6.686	-26.147	-26.147	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.033	0.040	8.234	-1.089	-1.089	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.002	-0.014	10.674	-0.899	-0.899	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.850	0.919	13.912	-13.095	-13.095	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.058	0.040	13.523	0.012	0.012	0.000	0.000	0.000	0.000
13	A	13	HIS	0	0.001	-0.012	14.134	0.266	0.266	0.000	0.000	0.000	0.000
14	A	14	ASN	0	-0.033	-0.031	13.587	0.090	0.090	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.077	0.028	17.527	-0.215	-0.215	0.000	0.000	0.000	0.000
16	A	16	ILE	0	0.046	0.024	21.276	0.044	0.044	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.773	-0.897	23.994	10.786	10.786	0.000	0.000	0.000	0.000
18	A	18	GLY	0	-0.057	-0.007	26.967	-0.255	-0.255	0.000	0.000	0.000	0.000
19	A	19	MET	0	-0.052	-0.027	26.060	-0.314	-0.314	0.000	0.000	0.000	0.000
20	A	20	THR	0	0.109	0.056	25.646	0.339	0.339	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.004	-0.027	26.036	0.421	0.421	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.772	-0.857	21.665	13.646	13.646	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.794	-0.908	21.866	12.574	12.574	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.074	-0.025	21.370	0.320	0.320	0.000	0.000	0.000	0.000
25	A	25	THR	0	0.028	-0.004	18.108	0.172	0.172	0.000	0.000	0.000	0.000
26	A	26	CYS	0	-0.067	-0.004	15.938	0.053	0.053	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.798	0.935	17.946	-11.558	-11.558	0.000	0.000	0.000	0.000
28	A	28	PRO	0	0.015	0.013	14.867	-0.748	-0.748	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.022	-0.015	11.528	-0.383	-0.383	0.000	0.000	0.000	0.000
30	A	30	THR	0	0.030	0.013	11.390	0.458	0.458	0.000	0.000	0.000	0.000
31	A	31	TYR	0	-0.053	-0.049	7.039	-1.166	-1.166	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.059	-0.023	11.470	0.062	0.062	0.000	0.000	0.000	0.000
33	A	33	GLY	0	0.051	0.024	15.133	-0.285	-0.285	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.035	-0.014	15.779	1.078	1.078	0.000	0.000	0.000	0.000
35	A	36	SER	0	-0.020	-0.038	16.979	0.662	0.662	0.000	0.000	0.000	0.000
36	A	37	SER	0	0.012	0.008	18.301	-0.284	-0.284	0.000	0.000	0.000	0.000
37	A	38	PHE	0	-0.021	-0.016	8.939	0.092	0.092	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.717	-0.843	13.096	20.411	20.411	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.022	-0.019	13.359	0.992	0.992	0.000	0.000	0.000	0.000
40	A	41	LEU	0	-0.028	-0.016	11.323	-0.025	-0.025	0.000	0.000	0.000	0.000
41	A	42	LEU	0	0.022	0.016	7.304	1.780	1.780	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.851	-0.884	10.094	18.785	18.785	0.000	0.000	0.000	0.000
43	A	44	LYS	1	1.002	0.998	9.875	-22.645	-22.645	0.000	0.000	0.000	0.000
44	A	45	GLY	0	-0.030	-0.008	11.261	-2.070	-2.070	0.000	0.000	0.000	0.000
45	A	46	LYS	1	0.794	0.879	13.489	-18.564	-18.564	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.024	-0.016	11.996	1.158	1.158	0.000	0.000	0.000	0.000
47	A	48	PRO	0	0.038	0.031	10.335	1.889	1.889	0.000	0.000	0.000	0.000
48	A	49	LEU	0	-0.028	-0.007	9.458	2.716	2.716	0.000	0.000	0.000	0.000
49	A	50	PHE	0	-0.019	-0.021	8.996	2.437	2.437	0.000	0.000	0.000	0.000
50	A	51	GLN	0	-0.050	-0.066	6.629	3.262	3.262	0.000	0.000	0.000	0.000
51	A	52	SER	0	-0.004	0.013	5.061	7.357	7.488	-0.001	0.000	-0.129	0.000
52	A	53	TYR	0	-0.041	-0.009	5.666	2.472	2.472	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.058	0.041	3.695	-4.040	-3.762	0.004	-0.048	-0.234	0.000
54	A	55	HIS	0	0.014	0.010	2.306	-1.240	-0.590	7.116	-3.448	-4.317	-0.022
55	A	56	HIS	0	-0.047	-0.017	5.861	-2.017	-2.017	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.741	0.854	9.209	-18.370	-18.370	0.000	0.000	0.000	0.000
57	A	58	THR	0	0.012	-0.009	11.878	-0.743	-0.743	0.000	0.000	0.000	0.000
58	A	59	LEU	0	0.038	0.002	13.782	-0.722	-0.722	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.030	-0.023	17.316	-0.704	-0.704	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.674	-0.788	12.322	21.672	21.672	0.000	0.000	0.000	0.000
61	A	62	ALA	0	-0.015	-0.007	16.657	-0.522	-0.522	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.013	-0.005	18.193	-0.649	-0.649	0.000	0.000	0.000	0.000
63	A	64	HIS	0	-0.048	-0.014	19.701	-0.714	-0.714	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.818	-0.902	16.625	15.728	15.728	0.000	0.000	0.000	0.000
65	A	66	THR	0	-0.118	-0.060	20.120	-0.372	-0.372	0.000	0.000	0.000	0.000
66	A	67	ILE	0	-0.002	0.015	17.261	-0.259	-0.259	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.050	-0.028	20.284	-0.272	-0.272	0.000	0.000	0.000	0.000
68	A	69	ALA	0	0.040	0.029	22.776	-0.102	-0.102	0.000	0.000	0.000	0.000
69	A	70	LYS	1	0.868	0.906	25.901	-10.204	-10.204	0.000	0.000	0.000	0.000
70	A	71	ALA	0	-0.015	-0.039	27.566	-0.243	-0.243	0.000	0.000	0.000	0.000
71	A	72	ASP	-1	-0.913	-0.947	29.995	8.428	8.428	0.000	0.000	0.000	0.000
72	A	73	PRO	0	-0.025	0.006	33.738	-0.075	-0.075	0.000	0.000	0.000	0.000
73	A	74	PRO	0	-0.022	-0.026	30.059	0.190	0.190	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.036	-0.018	29.433	0.377	0.377	0.000	0.000	0.000	0.000
75	A	76	CYS	0	-0.015	-0.006	31.384	-0.228	-0.228	0.000	0.000	0.000	0.000
76	A	77	ASP	-1	-0.768	-0.890	33.088	8.485	8.485	0.000	0.000	0.000	0.000
77	A	78	LEU	0	-0.025	-0.023	32.461	-0.189	-0.189	0.000	0.000	0.000	0.000
78	A	79	GLN	0	-0.038	-0.024	36.423	-0.051	-0.051	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.055	-0.028	39.452	-0.259	-0.259	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.006	-0.006	41.740	-0.030	-0.030	0.000	0.000	0.000	0.000
81	A	82	HIS	0	-0.015	-0.010	39.545	-0.192	-0.192	0.000	0.000	0.000	0.000
82	A	83	GLY	0	0.077	0.050	37.971	0.121	0.121	0.000	0.000	0.000	0.000
83	A	84	ASN	0	-0.029	-0.043	36.651	0.382	0.382	0.000	0.000	0.000	0.000
84	A	85	PRO	0	-0.006	0.011	35.280	0.093	0.093	0.000	0.000	0.000	0.000
85	A	87	MET	0	-0.014	0.031	32.821	0.291	0.291	0.000	0.000	0.000	0.000
86	A	88	LYS	1	0.985	0.982	34.396	-8.486	-8.486	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.809	-0.910	30.296	10.405	10.405	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.881	0.940	27.898	-10.411	-10.411	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.012	0.002	30.506	0.198	0.198	0.000	0.000	0.000	0.000
90	A	92	VAL	0	-0.064	-0.019	30.581	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	93	MET	0	-0.031	-0.001	24.245	0.145	0.145	0.000	0.000	0.000	0.000
92	A	94	LYS	1	0.956	0.977	27.012	-10.812	-10.812	0.000	0.000	0.000	0.000
93	A	95	THR	0	-0.044	-0.034	24.166	0.469	0.469	0.000	0.000	0.000	0.000
94	A	96	HIS	0	0.031	0.000	23.262	-0.534	-0.534	0.000	0.000	0.000	0.000
95	A	97	CYS	0	-0.137	-0.051	23.352	0.995	0.995	0.000	0.000	0.000	0.000
96	A	98	PRO	0	0.007	-0.001	21.858	-0.334	-0.334	0.000	0.000	0.000	0.000
97	A	99	ASN	0	0.042	0.031	25.016	0.034	0.034	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.863	-0.926	26.353	11.561	11.561	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.060	-0.044	20.284	0.101	0.101	0.000	0.000	0.000	0.000
100	A	102	GLN	0	-0.004	-0.009	27.023	-0.114	-0.114	0.000	0.000	0.000	0.000
101	A	103	SER	0	-0.024	-0.035	25.712	-0.438	-0.438	0.000	0.000	0.000	0.000
102	A	104	ALA	0	0.062	0.028	23.986	0.407	0.407	0.000	0.000	0.000	0.000
103	A	105	HIS	0	0.007	0.029	18.631	-1.104	-1.104	0.000	0.000	0.000	0.000
104	A	106	TYR	0	-0.040	-0.042	22.138	0.556	0.556	0.000	0.000	0.000	0.000
105	A	107	LEU	0	0.025	0.001	20.323	-0.417	-0.417	0.000	0.000	0.000	0.000
106	A	108	ASN	0	0.035	0.012	23.638	0.043	0.043	0.000	0.000	0.000	0.000
107	A	109	ASN	0	0.021	0.013	26.812	0.374	0.374	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.854	-0.926	29.023	9.594	9.594	0.000	0.000	0.000	0.000
109	A	111	GLY	0	0.010	0.012	25.315	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	112	LYS	1	0.822	0.916	25.071	-10.015	-10.015	0.000	0.000	0.000	0.000
111	A	113	MET	0	0.011	0.015	22.465	0.387	0.387	0.000	0.000	0.000	0.000
112	A	114	ALA	0	-0.004	0.008	25.204	-0.439	-0.439	0.000	0.000	0.000	0.000
113	A	115	SER	0	-0.024	-0.026	25.893	0.448	0.448	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.006	0.010	27.588	-0.451	-0.451	0.000	0.000	0.000	0.000
115	A	117	LYS	1	0.932	0.944	28.811	-9.683	-9.683	0.000	0.000	0.000	0.000
116	A	118	CYS	0	0.021	0.065	31.313	0.060	0.060	0.000	0.000	0.000	0.000
117	A	119	PRO	0	0.046	0.026	33.580	0.165	0.165	0.000	0.000	0.000	0.000
118	A	120	PRO	0	0.014	-0.016	34.847	0.172	0.172	0.000	0.000	0.000	0.000
119	A	121	LYS	1	0.960	0.965	34.735	-8.009	-8.009	0.000	0.000	0.000	0.000
120	A	122	TYR	0	-0.004	0.007	34.899	-0.218	-0.218	0.000	0.000	0.000	0.000
121	A	123	GLU	-1	-0.799	-0.890	30.823	10.105	10.105	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.002	-0.011	27.621	-0.261	-0.261	0.000	0.000	0.000	0.000
123	A	125	THR	0	-0.027	-0.030	30.449	0.098	0.098	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.736	-0.843	28.726	10.104	10.104	0.000	0.000	0.000	0.000
125	A	127	ASP	-1	-0.808	-0.882	27.939	10.057	10.057	0.000	0.000	0.000	0.000
126	A	129	ASN	0	-0.008	-0.009	29.494	0.135	0.135	0.000	0.000	0.000	0.000
127	A	130	PHE	0	0.008	0.001	32.830	-0.309	-0.309	0.000	0.000	0.000	0.000
128	A	132	ARG	1	0.766	0.847	32.079	-9.758	-9.758	0.000	0.000	0.000	0.000
129	A	133	GLN	0	-0.020	-0.008	35.935	0.200	0.200	0.000	0.000	0.000	0.000
130	A	134	MET	0	-0.014	0.005	33.808	0.142	0.142	0.000	0.000	0.000	0.000
131	A	135	THR	0	0.003	-0.002	34.279	-0.171	-0.171	0.000	0.000	0.000	0.000
132	A	136	GLY	0	0.034	0.043	33.308	-0.084	-0.084	0.000	0.000	0.000	0.000
133	A	137	ALA	0	-0.029	-0.031	34.039	-0.189	-0.189	0.000	0.000	0.000	0.000
134	A	138	SER	0	-0.029	-0.019	28.746	0.016	0.016	0.000	0.000	0.000	0.000
135	A	139	LEU	0	0.014	0.018	29.561	0.024	0.024	0.000	0.000	0.000	0.000
136	A	140	LYS	1	0.831	0.903	23.046	-12.258	-12.258	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.795	0.896	24.579	-12.049	-12.049	0.000	0.000	0.000	0.000
138	A	142	GLY	0	0.060	0.050	21.944	-0.154	-0.154	0.000	0.000	0.000	0.000
139	A	143	SER	0	-0.065	-0.048	21.788	-0.903	-0.903	0.000	0.000	0.000	0.000
140	A	144	TYR	0	0.003	-0.030	19.597	0.942	0.942	0.000	0.000	0.000	0.000
141	A	145	PRO	0	-0.021	0.002	16.564	-0.630	-0.630	0.000	0.000	0.000	0.000
142	A	146	LEU	0	0.014	-0.002	19.391	0.227	0.227	0.000	0.000	0.000	0.000
143	A	147	GLN	0	-0.077	-0.039	19.289	-0.067	-0.067	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.809	-0.902	13.293	22.904	22.904	0.000	0.000	0.000	0.000
145	A	149	LEU	0	-0.007	-0.014	14.350	-0.593	-0.593	0.000	0.000	0.000	0.000
146	A	150	PHE	0	0.040	0.030	10.997	1.281	1.281	0.000	0.000	0.000	0.000
147	A	151	CYS	0	-0.058	-0.022	12.976	-0.924	-0.924	0.000	0.000	0.000	0.000
148	A	152	GLN	0	-0.024	-0.040	13.307	1.968	1.968	0.000	0.000	0.000	0.000
149	A	153	SER	0	0.044	0.031	15.378	-0.950	-0.950	0.000	0.000	0.000	0.000
150	A	154	SER	0	-0.034	-0.063	18.294	0.342	0.342	0.000	0.000	0.000	0.000
151	A	155	GLU	-1	-0.795	-0.887	20.973	11.216	11.216	0.000	0.000	0.000	0.000
152	A	156	ASP	-1	-0.838	-0.881	23.336	11.457	11.457	0.000	0.000	0.000	0.000
153	A	157	ASP	-1	-0.739	-0.849	25.072	10.013	10.013	0.000	0.000	0.000	0.000
154	A	158	GLY	0	0.026	-0.012	27.235	0.103	0.103	0.000	0.000	0.000	0.000
155	A	159	SER	0	-0.056	-0.036	28.193	-0.134	-0.134	0.000	0.000	0.000	0.000
156	A	160	LYS	1	0.858	0.926	31.518	-9.059	-9.059	0.000	0.000	0.000	0.000
157	A	161	LEU	0	-0.018	0.015	26.145	-0.146	-0.146	0.000	0.000	0.000	0.000
158	A	162	LYS	1	0.967	0.965	30.085	-8.793	-8.793	0.000	0.000	0.000	0.000
159	A	163	THR	0	0.018	-0.001	29.071	0.211	0.211	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.860	0.931	29.689	-9.453	-9.453	0.000	0.000	0.000	0.000
161	A	165	MET	0	0.038	0.033	27.577	0.243	0.243	0.000	0.000	0.000	0.000
162	A	166	LYS	1	0.911	0.942	31.420	-10.000	-10.000	0.000	0.000	0.000	0.000
163	A	167	GLY	0	0.042	0.036	34.112	0.053	0.053	0.000	0.000	0.000	0.000
164	A	168	VAL	0	-0.022	-0.002	31.801	-0.022	-0.022	0.000	0.000	0.000	0.000
165	A	169	CYS	0	-0.087	-0.043	35.221	-0.063	-0.063	0.000	0.000	0.000	0.000
166	A	170	GLU	-1	-0.881	-0.968	35.347	8.216	8.216	0.000	0.000	0.000	0.000
167	A	171	VAL	0	0.050	0.033	28.700	0.141	0.141	0.000	0.000	0.000	0.000
168	A	172	GLY	0	0.054	0.032	30.246	0.102	0.102	0.000	0.000	0.000	0.000
169	A	173	VAL	0	-0.053	-0.037	31.114	-0.373	-0.373	0.000	0.000	0.000	0.000
170	A	174	GLN	0	-0.051	-0.002	29.223	-0.421	-0.421	0.000	0.000	0.000	0.000
171	A	175	ALA	0	0.039	0.025	33.754	0.052	0.052	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.072	-0.033	32.371	-0.015	-0.015	0.000	0.000	0.000	0.000
173	A	177	LYS	1	0.802	0.871	36.685	-7.972	-7.972	0.000	0.000	0.000	0.000
174	A	178	LYS	1	0.939	0.973	40.242	-7.049	-7.049	0.000	0.000	0.000	0.000
175	A	180	ASP	-1	-0.843	-0.918	43.583	6.676	6.676	0.000	0.000	0.000	0.000
176	A	181	GLY	0	-0.025	0.008	45.583	-0.084	-0.084	0.000	0.000	0.000	0.000
177	A	182	GLN	0	0.008	0.004	44.740	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.011	-0.018	39.565	0.125	0.125	0.000	0.000	0.000	0.000
179	A	184	SER	0	-0.004	0.010	36.369	-0.039	-0.039	0.000	0.000	0.000	0.000
180	A	185	THR	0	-0.025	-0.036	35.267	0.103	0.103	0.000	0.000	0.000	0.000
181	A	186	ALA	0	0.004	0.006	31.201	-0.047	-0.047	0.000	0.000	0.000	0.000
182	A	187	HIS	0	0.015	0.008	28.077	0.308	0.308	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.801	-0.868	26.457	10.958	10.958	0.000	0.000	0.000	0.000
184	A	189	VAL	0	-0.040	-0.024	19.758	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	190	VAL	0	0.009	0.001	22.768	0.174	0.174	0.000	0.000	0.000	0.000
186	A	191	PRO	0	0.007	0.015	19.774	0.258	0.258	0.000	0.000	0.000	0.000
187	A	192	PHE	0	-0.030	-0.031	20.302	-0.842	-0.842	0.000	0.000	0.000	0.000
188	A	193	ALA	0	0.039	0.017	19.916	0.860	0.860	0.000	0.000	0.000	0.000
189	A	194	VAL	0	-0.001	0.009	21.061	-0.775	-0.775	0.000	0.000	0.000	0.000
190	A	195	PHE	0	0.037	0.000	21.608	0.644	0.644	0.000	0.000	0.000	0.000
191	A	196	LYS	1	0.942	0.972	23.955	-11.075	-11.075	0.000	0.000	0.000	0.000
192	A	197	ASN	0	-0.092	-0.052	26.084	-0.183	-0.183	0.000	0.000	0.000	0.000
193	A	198	SER	0	-0.038	-0.032	26.568	-0.219	-0.219	0.000	0.000	0.000	0.000
194	A	199	LYS	1	0.906	0.960	28.306	-9.376	-9.376	0.000	0.000	0.000	0.000
195	A	200	LYS	1	0.848	0.935	24.090	-11.952	-11.952	0.000	0.000	0.000	0.000
196	A	201	VAL	0	-0.019	0.008	25.133	-0.532	-0.532	0.000	0.000	0.000	0.000
197	A	202	TYR	0	-0.025	-0.042	24.602	0.360	0.360	0.000	0.000	0.000	0.000
198	A	203	LEU	0	0.015	-0.007	21.696	-0.393	-0.393	0.000	0.000	0.000	0.000
199	A	204	ASP	-1	-0.878	-0.946	25.291	10.771	10.771	0.000	0.000	0.000	0.000
200	A	205	LYS	1	0.895	0.937	22.742	-11.917	-11.917	0.000	0.000	0.000	0.000
201	A	206	LEU	0	0.042	0.025	15.572	-0.347	-0.347	0.000	0.000	0.000	0.000
202	A	207	ASP	-1	-0.861	-0.917	19.069	15.283	15.283	0.000	0.000	0.000	0.000
203	A	208	LEU	0	0.004	-0.006	13.498	-0.656	-0.656	0.000	0.000	0.000	0.000
204	A	209	LYS	1	0.895	0.972	15.225	-14.526	-14.526	0.000	0.000	0.000	0.000
205	A	210	THR	0	0.023	-0.017	10.068	-0.875	-0.875	0.000	0.000	0.000	0.000
206	A	211	GLU	-1	-0.919	-0.925	13.367	16.655	16.655	0.000	0.000	0.000	0.000
207	A	212	GLU	-1	-0.873	-0.946	8.365	31.415	31.415	0.000	0.000	0.000	0.000
208	A	213	ASN	0	-0.028	-0.044	11.656	-0.999	-0.999	0.000	0.000	0.000	0.000
209	A	214	LEU	0	0.021	0.009	11.736	1.313	1.313	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.018	-0.005	13.508	-1.037	-1.037	0.000	0.000	0.000	0.000
211	A	216	PRO	0	0.022	-0.009	12.385	1.144	1.144	0.000	0.000	0.000	0.000
212	A	217	ASP	-1	-0.776	-0.889	10.995	20.479	20.479	0.000	0.000	0.000	0.000
213	A	218	SER	0	-0.056	-0.003	8.261	1.723	1.723	0.000	0.000	0.000	0.000
214	A	219	PHE	0	-0.041	-0.013	7.121	1.729	1.729	0.000	0.000	0.000	0.000
215	A	220	VAL	0	-0.019	0.016	4.100	-0.458	-0.310	0.000	-0.028	-0.120	0.000
216	A	221	CYS	0	-0.068	-0.035	7.249	0.750	0.750	0.000	0.000	0.000	0.000
217	A	222	PHE	0	0.005	0.005	7.026	-0.661	-0.661	0.000	0.000	0.000	0.000
218	A	223	GLU	-1	-0.829	-0.930	11.532	13.963	13.963	0.000	0.000	0.000	0.000
219	A	224	HIS	0	0.044	0.016	14.790	0.800	0.800	0.000	0.000	0.000	0.000
220	A	225	LYN	0	-0.012	-0.005	17.114	-0.591	-0.591	0.000	0.000	0.000	0.000
221	A	226	GLY	0	-0.017	-0.011	18.893	-0.020	-0.020	0.000	0.000	0.000	0.000
222	A	227	GLN	0	0.016	0.002	22.518	0.048	0.048	0.000	0.000	0.000	0.000
223	A	228	TYR	0	-0.005	-0.009	22.378	0.327	0.327	0.000	0.000	0.000	0.000
224	A	229	LYS	1	0.860	0.926	18.640	-14.485	-14.485	0.000	0.000	0.000	0.000
225	A	230	GLY	0	0.004	0.013	21.906	0.064	0.064	0.000	0.000	0.000	0.000
226	A	231	THR	0	-0.015	-0.003	19.019	0.002	0.002	0.000	0.000	0.000	0.000
227	A	232	ILE	0	-0.050	-0.016	13.345	0.314	0.314	0.000	0.000	0.000	0.000
228	A	233	ASP	-1	-0.896	-0.964	14.480	17.422	17.422	0.000	0.000	0.000	0.000
229	A	234	SER	0	-0.027	-0.013	8.924	1.319	1.319	0.000	0.000	0.000	0.000
230	A	235	GLY	0	0.012	0.034	10.609	0.828	0.828	0.000	0.000	0.000	0.000
231	A	236	GLN	0	0.034	0.010	8.520	-1.608	-1.608	0.000	0.000	0.000	0.000
232	A	237	THR	0	0.005	-0.012	10.392	-0.138	-0.138	0.000	0.000	0.000	0.000
233	A	238	LYS	1	0.906	0.941	13.441	-14.712	-14.712	0.000	0.000	0.000	0.000
234	A	239	ARG	1	0.979	1.031	12.230	-20.018	-20.018	0.000	0.000	0.000	0.000
235	A	240	GLU	-1	-0.879	-0.945	14.827	14.502	14.502	0.000	0.000	0.000	0.000
236	A	241	LEU	0	-0.005	0.017	10.074	-0.618	-0.618	0.000	0.000	0.000	0.000
237	A	242	LYS	1	0.845	0.916	13.656	-14.164	-14.164	0.000	0.000	0.000	0.000
238	A	243	SER	0	0.006	-0.028	10.740	0.356	0.356	0.000	0.000	0.000	0.000
239	A	244	PHE	0	-0.003	-0.017	12.067	-1.641	-1.641	0.000	0.000	0.000	0.000
240	A	245	ASP	-1	-0.817	-0.872	12.855	16.234	16.234	0.000	0.000	0.000	0.000
241	A	246	ILE	0	0.078	0.015	11.696	-0.925	-0.925	0.000	0.000	0.000	0.000
242	A	247	SER	0	-0.080	-0.050	14.702	-0.762	-0.762	0.000	0.000	0.000	0.000
243	A	248	GLN	0	-0.003	0.000	17.422	-1.287	-1.287	0.000	0.000	0.000	0.000
244	A	249	CYS	0	-0.047	-0.016	15.450	-0.080	-0.080	0.000	0.000	0.000	0.000
245	A	250	PRO	0	0.027	0.031	18.332	0.067	0.067	0.000	0.000	0.000	0.000
246	A	251	LYS	1	0.891	0.951	17.170	-14.426	-14.426	0.000	0.000	0.000	0.000
247	A	252	ILE	0	0.004	0.001	19.865	-0.486	-0.486	0.000	0.000	0.000	0.000
248	A	253	GLY	0	-0.036	0.004	22.577	-0.205	-0.205	0.000	0.000	0.000	0.000
249	A	254	GLY	0	-0.009	-0.009	24.700	-0.182	-0.182	0.000	0.000	0.000	0.000
250	A	255	HIS	0	-0.021	-0.005	25.567	0.072	0.072	0.000	0.000	0.000	0.000
251	A	256	GLY	0	0.044	0.006	22.657	0.367	0.367	0.000	0.000	0.000	0.000
252	A	257	SER	0	-0.045	-0.010	23.078	-0.176	-0.176	0.000	0.000	0.000	0.000
253	A	258	LYS	1	0.835	0.923	20.003	-13.403	-13.403	0.000	0.000	0.000	0.000
254	A	259	LYS	1	0.954	0.982	20.592	-11.234	-11.234	0.000	0.000	0.000	0.000
255	A	261	THR	0	0.053	0.009	14.801	-0.733	-0.733	0.000	0.000	0.000	0.000
256	A	262	GLY	0	0.049	0.020	11.426	0.566	0.566	0.000	0.000	0.000	0.000
257	A	263	ASP	-1	-0.788	-0.867	7.846	24.982	24.982	0.000	0.000	0.000	0.000
258	A	264	ALA	0	0.032	-0.005	11.108	-1.093	-1.093	0.000	0.000	0.000	0.000
259	A	265	ALA	0	0.020	0.014	10.461	-1.129	-1.129	0.000	0.000	0.000	0.000
260	A	266	PHE	0	0.037	0.021	10.830	-1.217	-1.217	0.000	0.000	0.000	0.000
261	A	267	CYS	0	-0.120	-0.062	12.681	-0.242	-0.242	0.000	0.000	0.000	0.000
262	A	268	SER	0	-0.042	-0.014	15.328	-0.989	-0.989	0.000	0.000	0.000	0.000
263	A	269	ALA	0	-0.002	-0.010	16.079	-0.673	-0.673	0.000	0.000	0.000	0.000
264	A	270	TYR	0	-0.044	-0.026	14.577	-0.622	-0.622	0.000	0.000	0.000	0.000
265	A	271	GLU	-1	-0.880	-0.940	17.804	11.539	11.539	0.000	0.000	0.000	0.000
266	A	273	THR	0	-0.022	-0.029	18.678	-0.624	-0.624	0.000	0.000	0.000	0.000
267	A	274	ALA	0	0.045	0.013	18.360	0.274	0.274	0.000	0.000	0.000	0.000
268	A	275	GLN	0	-0.021	0.009	19.431	0.168	0.168	0.000	0.000	0.000	0.000
269	A	276	TYR	0	-0.018	-0.039	22.311	-0.100	-0.100	0.000	0.000	0.000	0.000
270	A	277	ALA	0	-0.038	0.011	17.107	-0.222	-0.222	0.000	0.000	0.000	0.000
271	A	278	ASN	0	-0.015	-0.021	18.944	-0.201	-0.201	0.000	0.000	0.000	0.000
272	A	279	ALA	0	0.008	0.001	13.878	0.254	0.254	0.000	0.000	0.000	0.000
273	A	280	TYR	0	0.006	0.005	8.918	-1.109	-1.109	0.000	0.000	0.000	0.000
274	A	282	SER	0	0.023	0.002	4.783	-0.909	-0.894	-0.001	-0.003	-0.012	0.000
275	A	283	HIS	0	-0.025	-0.011	6.091	1.411	1.411	0.000	0.000	0.000	0.000
276	A	284	ALA	0	-0.025	-0.005	3.023	3.159	3.933	0.054	-0.297	-0.532	-0.001
277	A	285	ASN	0	0.007	-0.015	1.761	-33.351	-37.228	18.826	-7.418	-7.531	0.052
278	A	286	GLY	0	0.016	0.010	3.155	-0.467	0.701	0.111	-0.452	-0.827	-0.006
279	A	287	SER	0	-0.020	-0.008	5.487	-3.575	-3.575	0.000	0.000	0.000	0.000
280	A	288	GLY	0	0.054	0.015	7.414	-0.842	-0.842	0.000	0.000	0.000	0.000
281	A	289	ILE	0	-0.081	-0.027	11.192	-0.550	-0.550	0.000	0.000	0.000	0.000
282	A	290	VAL	0	0.027	0.029	11.663	-0.105	-0.105	0.000	0.000	0.000	0.000
283	A	291	GLN	0	-0.003	-0.021	14.551	-1.289	-1.289	0.000	0.000	0.000	0.000
284	A	292	ILE	0	0.024	-0.001	17.223	0.717	0.717	0.000	0.000	0.000	0.000
285	A	293	GLN	0	-0.035	-0.024	19.513	-1.265	-1.265	0.000	0.000	0.000	0.000
286	A	294	VAL	0	-0.022	-0.011	22.715	-0.009	-0.009	0.000	0.000	0.000	0.000
287	A	295	SER	0	-0.088	-0.059	25.314	-0.508	-0.508	0.000	0.000	0.000	0.000
288	A	296	GLY	0	0.036	0.023	27.420	-0.401	-0.401	0.000	0.000	0.000	0.000
289	A	297	VAL	0	-0.005	0.001	26.837	-0.036	-0.036	0.000	0.000	0.000	0.000
290	A	298	TRP	0	-0.007	0.008	18.898	0.283	0.283	0.000	0.000	0.000	0.000
291	A	299	LYS	1	0.810	0.896	22.509	-11.708	-11.708	0.000	0.000	0.000	0.000
292	A	300	LYS	1	0.929	0.969	17.231	-14.965	-14.965	0.000	0.000	0.000	0.000
293	A	301	PRO	0	-0.031	0.011	17.283	-0.659	-0.659	0.000	0.000	0.000	0.000
294	A	302	LEU	0	0.014	0.011	18.363	0.527	0.527	0.000	0.000	0.000	0.000
295	A	304	VAL	0	0.014	0.001	15.297	-1.014	-1.014	0.000	0.000	0.000	0.000
296	A	305	GLY	0	0.029	0.012	15.730	1.019	1.019	0.000	0.000	0.000	0.000
297	A	306	TYR	0	0.001	0.005	15.535	-1.224	-1.224	0.000	0.000	0.000	0.000
298	A	307	GLU	-1	-0.754	-0.847	19.206	12.667	12.667	0.000	0.000	0.000	0.000
299	A	308	ARG	1	0.916	0.973	21.053	-13.868	-13.868	0.000	0.000	0.000	0.000
300	A	309	VAL	0	0.025	0.012	24.414	-0.321	-0.321	0.000	0.000	0.000	0.000
301	A	310	VAL	0	-0.020	0.005	27.855	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	311	VAL	0	-0.001	-0.011	29.069	0.003	0.003	0.000	0.000	0.000	0.000
303	A	312	LYS	1	0.901	0.966	32.188	-8.475	-8.475	0.000	0.000	0.000	0.000
304	A	313	ARG	1	0.824	0.875	29.284	-10.245	-10.245	0.000	0.000	0.000	0.000
305	A	314	GLU	-1	-0.747	-0.862	36.517	7.744	7.744	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.010	-0.003	38.823	0.179	0.179	0.000	0.000	0.000	0.000
307	A	316	SER	0	-0.005	0.004	39.274	-0.128	-0.128	0.000	0.000	0.000	0.000

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