FMO DATABASE

FMODB ID: 6Y22Z

Calculation Name: 4B89-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B89

Chain ID: A

ChEMBL ID:

UniProt ID: P25655

Base Structure: X-ray

Registration Date: 2023-09-23

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	230
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2963100.924609
FMO2-HF: Nuclear repulsion	2871842.775715
FMO2-HF: Total energy	-91258.148894
FMO2-MP2: Total energy	-91528.192578

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:770:GLU)

Summations of interaction energy for fragment #1(A:770: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.
-216.031	-221.676	34.902	-16.209	-13.048	0.171

Interaction energy analysis for fragmet #1(A:770:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.795 / q_NPA : -0.888

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	772	ILE	0	0.014	0.011	3.399	5.530	7.931	0.016	-1.242	-1.175	-0.002
4	A	773	PRO	0	0.014	-0.005	6.142	-3.525	-3.525	0.000	0.000	0.000	0.000
5	A	774	LEU	0	-0.002	0.010	9.539	-1.403	-1.403	0.000	0.000	0.000	0.000
6	A	775	LYS	1	0.861	0.907	12.325	-20.373	-20.373	0.000	0.000	0.000	0.000
7	A	776	PHE	0	-0.003	0.006	15.074	-1.014	-1.014	0.000	0.000	0.000	0.000
8	A	777	PHE	0	0.007	-0.009	15.289	-0.901	-0.901	0.000	0.000	0.000	0.000
9	A	778	ALA	0	0.001	0.010	15.924	0.831	0.831	0.000	0.000	0.000	0.000
10	A	779	VAL	0	-0.040	-0.032	16.525	-0.673	-0.673	0.000	0.000	0.000	0.000
11	A	780	ASP	-1	-0.805	-0.863	19.038	12.392	12.392	0.000	0.000	0.000	0.000
12	A	781	GLU	-1	-0.749	-0.845	19.940	13.803	13.803	0.000	0.000	0.000	0.000
13	A	782	VAL	0	-0.037	-0.017	23.347	-0.370	-0.370	0.000	0.000	0.000	0.000
14	A	783	SER	0	-0.010	-0.003	26.208	-0.111	-0.111	0.000	0.000	0.000	0.000
15	A	784	CYS	0	-0.044	-0.020	29.054	-0.273	-0.273	0.000	0.000	0.000	0.000
16	A	785	GLN	0	0.026	0.020	30.832	0.050	0.050	0.000	0.000	0.000	0.000
17	A	786	ILE	0	-0.026	-0.001	33.450	-0.137	-0.137	0.000	0.000	0.000	0.000
18	A	787	ASN	0	0.057	0.024	31.644	0.434	0.434	0.000	0.000	0.000	0.000
19	A	788	GLN	0	-0.051	-0.037	27.950	0.036	0.036	0.000	0.000	0.000	0.000
20	A	789	GLU	-1	-0.800	-0.875	29.356	8.611	8.611	0.000	0.000	0.000	0.000
21	A	790	GLY	0	-0.031	-0.024	27.797	0.205	0.205	0.000	0.000	0.000	0.000
22	A	791	ALA	0	0.006	0.001	28.422	-0.252	-0.252	0.000	0.000	0.000	0.000
23	A	792	PRO	0	0.045	0.037	31.091	0.145	0.145	0.000	0.000	0.000	0.000
24	A	793	LYS	1	0.981	0.960	32.567	-8.248	-8.248	0.000	0.000	0.000	0.000
25	A	794	ASP	-1	-0.732	-0.855	34.248	7.659	7.659	0.000	0.000	0.000	0.000
26	A	795	VAL	0	-0.046	-0.004	33.420	-0.046	-0.046	0.000	0.000	0.000	0.000
27	A	796	VAL	0	-0.044	-0.023	30.057	0.090	0.090	0.000	0.000	0.000	0.000
28	A	797	GLU	-1	-0.928	-0.958	32.549	7.574	7.574	0.000	0.000	0.000	0.000
29	A	798	LYS	1	0.883	0.928	35.252	-7.461	-7.461	0.000	0.000	0.000	0.000
30	A	799	VAL	0	-0.017	-0.007	31.054	-0.018	-0.018	0.000	0.000	0.000	0.000
31	A	800	LEU	0	-0.024	-0.014	29.124	0.083	0.083	0.000	0.000	0.000	0.000
32	A	801	PHE	0	-0.005	0.010	33.018	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	802	VAL	0	0.009	0.000	35.460	-0.095	-0.095	0.000	0.000	0.000	0.000
34	A	803	LEU	0	-0.026	-0.026	29.410	-0.024	-0.024	0.000	0.000	0.000	0.000
35	A	804	ASN	0	0.004	0.006	32.033	0.222	0.222	0.000	0.000	0.000	0.000
36	A	805	ASN	0	-0.020	-0.007	34.450	-0.223	-0.223	0.000	0.000	0.000	0.000
37	A	806	VAL	0	-0.049	-0.002	35.084	-0.241	-0.241	0.000	0.000	0.000	0.000
38	A	807	THR	0	0.009	-0.010	37.168	0.055	0.055	0.000	0.000	0.000	0.000
39	A	808	LEU	0	0.034	-0.006	37.798	-0.074	-0.074	0.000	0.000	0.000	0.000
40	A	809	ALA	0	0.019	0.019	40.507	-0.080	-0.080	0.000	0.000	0.000	0.000
41	A	810	ASN	0	0.013	0.012	41.396	-0.023	-0.023	0.000	0.000	0.000	0.000
42	A	811	LEU	0	0.033	0.026	37.382	0.030	0.030	0.000	0.000	0.000	0.000
43	A	812	ASN	0	0.029	0.007	40.709	0.181	0.181	0.000	0.000	0.000	0.000
44	A	813	ASN	0	0.074	0.036	42.823	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	814	LYS	1	0.852	0.926	38.910	-7.171	-7.171	0.000	0.000	0.000	0.000
46	A	815	VAL	0	-0.009	-0.008	37.129	0.146	0.146	0.000	0.000	0.000	0.000
47	A	816	ASP	-1	-0.838	-0.919	39.498	6.862	6.862	0.000	0.000	0.000	0.000
48	A	817	GLU	-1	-0.871	-0.917	41.049	6.617	6.617	0.000	0.000	0.000	0.000
49	A	818	LEU	0	-0.019	-0.009	34.129	0.063	0.063	0.000	0.000	0.000	0.000
50	A	819	LYS	1	0.840	0.904	38.134	-7.056	-7.056	0.000	0.000	0.000	0.000
51	A	820	LYS	1	0.808	0.912	39.908	-6.565	-6.565	0.000	0.000	0.000	0.000
52	A	821	SER	0	-0.003	-0.008	37.151	-0.078	-0.078	0.000	0.000	0.000	0.000
53	A	822	LEU	0	-0.055	-0.018	31.740	0.184	0.184	0.000	0.000	0.000	0.000
54	A	823	THR	0	0.034	0.001	35.669	-0.046	-0.046	0.000	0.000	0.000	0.000
55	A	824	PRO	0	0.033	-0.016	34.555	0.222	0.222	0.000	0.000	0.000	0.000
56	A	825	ASN	0	0.018	0.030	32.881	0.166	0.166	0.000	0.000	0.000	0.000
57	A	826	TYR	0	0.011	-0.004	30.570	0.218	0.218	0.000	0.000	0.000	0.000
58	A	827	PHE	0	0.029	0.018	29.873	0.183	0.183	0.000	0.000	0.000	0.000
59	A	828	SER	0	0.073	0.044	24.554	0.323	0.323	0.000	0.000	0.000	0.000
60	A	829	TRP	0	0.018	0.027	25.022	0.374	0.374	0.000	0.000	0.000	0.000
61	A	830	PHE	0	0.052	0.011	25.585	0.286	0.286	0.000	0.000	0.000	0.000
62	A	831	SER	0	0.001	-0.032	24.790	0.075	0.075	0.000	0.000	0.000	0.000
63	A	832	THR	0	0.000	-0.013	20.171	0.516	0.516	0.000	0.000	0.000	0.000
64	A	833	TYR	0	0.012	0.033	21.528	0.361	0.361	0.000	0.000	0.000	0.000
65	A	834	LEU	0	0.024	0.009	23.178	0.257	0.257	0.000	0.000	0.000	0.000
66	A	835	VAL	0	-0.010	-0.003	19.701	0.116	0.116	0.000	0.000	0.000	0.000
67	A	836	THR	0	-0.069	-0.052	17.792	0.402	0.402	0.000	0.000	0.000	0.000
68	A	837	GLN	0	-0.009	-0.010	18.894	0.288	0.288	0.000	0.000	0.000	0.000
69	A	838	ARG	1	0.834	0.903	21.654	-10.024	-10.024	0.000	0.000	0.000	0.000
70	A	839	ALA	0	0.012	0.016	22.362	0.000	0.000	0.000	0.000	0.000	0.000
71	A	840	LYS	1	0.883	0.944	15.415	-15.321	-15.321	0.000	0.000	0.000	0.000
72	A	841	THR	0	-0.003	-0.002	19.892	0.355	0.355	0.000	0.000	0.000	0.000
73	A	842	GLU	-1	-0.781	-0.847	22.147	9.741	9.741	0.000	0.000	0.000	0.000
74	A	843	PRO	0	0.005	-0.011	24.224	-0.212	-0.212	0.000	0.000	0.000	0.000
75	A	844	ASN	0	-0.033	-0.024	26.439	0.047	0.047	0.000	0.000	0.000	0.000
76	A	845	TYR	0	0.053	0.033	28.976	-0.285	-0.285	0.000	0.000	0.000	0.000
77	A	846	HIS	0	-0.089	-0.039	23.888	-0.304	-0.304	0.000	0.000	0.000	0.000
78	A	847	ASP	-1	-0.804	-0.884	28.911	8.239	8.239	0.000	0.000	0.000	0.000
79	A	848	LEU	0	0.045	0.033	32.506	-0.100	-0.100	0.000	0.000	0.000	0.000
80	A	849	TYR	0	-0.022	-0.047	27.674	-0.217	-0.217	0.000	0.000	0.000	0.000
81	A	850	SER	0	-0.052	-0.031	30.439	-0.042	-0.042	0.000	0.000	0.000	0.000
82	A	851	LYS	1	0.852	0.901	31.565	-8.174	-8.174	0.000	0.000	0.000	0.000
83	A	852	VAL	0	0.026	0.017	33.010	-0.193	-0.193	0.000	0.000	0.000	0.000
84	A	853	ILE	0	-0.031	-0.011	28.573	-0.088	-0.088	0.000	0.000	0.000	0.000
85	A	854	VAL	0	-0.041	-0.021	33.135	-0.105	-0.105	0.000	0.000	0.000	0.000
86	A	855	ALA	0	0.017	0.011	36.125	-0.156	-0.156	0.000	0.000	0.000	0.000
87	A	856	MET	0	-0.013	-0.008	34.589	-0.229	-0.229	0.000	0.000	0.000	0.000
88	A	857	GLY	0	-0.021	0.006	37.332	-0.077	-0.077	0.000	0.000	0.000	0.000
89	A	858	SER	0	-0.010	0.004	34.419	0.012	0.012	0.000	0.000	0.000	0.000
90	A	859	GLY	0	0.046	0.006	33.694	0.247	0.247	0.000	0.000	0.000	0.000
91	A	860	LEU	0	0.018	0.020	30.583	0.248	0.248	0.000	0.000	0.000	0.000
92	A	861	LEU	0	0.003	0.008	29.337	0.332	0.332	0.000	0.000	0.000	0.000
93	A	862	HIS	0	-0.058	-0.041	28.886	0.237	0.237	0.000	0.000	0.000	0.000
94	A	863	GLN	0	-0.018	-0.018	27.946	0.476	0.476	0.000	0.000	0.000	0.000
95	A	864	PHE	0	0.072	0.023	25.026	0.469	0.469	0.000	0.000	0.000	0.000
96	A	865	MET	0	-0.007	0.026	24.081	0.627	0.627	0.000	0.000	0.000	0.000
97	A	866	VAL	0	0.014	0.012	23.546	0.487	0.487	0.000	0.000	0.000	0.000
98	A	867	ASN	0	-0.020	0.002	21.374	0.880	0.880	0.000	0.000	0.000	0.000
99	A	868	VAL	0	0.048	0.017	19.309	0.732	0.732	0.000	0.000	0.000	0.000
100	A	869	THR	0	-0.033	-0.035	18.350	0.705	0.705	0.000	0.000	0.000	0.000
101	A	870	LEU	0	-0.022	-0.011	17.999	0.635	0.635	0.000	0.000	0.000	0.000
102	A	871	ARG	1	0.810	0.856	15.514	-13.463	-13.463	0.000	0.000	0.000	0.000
103	A	872	GLN	0	0.008	0.003	13.815	0.799	0.799	0.000	0.000	0.000	0.000
104	A	873	LEU	0	-0.002	-0.005	13.142	0.939	0.939	0.000	0.000	0.000	0.000
105	A	874	PHE	0	0.026	0.020	10.595	0.906	0.906	0.000	0.000	0.000	0.000
106	A	875	VAL	0	0.030	0.024	8.294	1.597	1.597	0.000	0.000	0.000	0.000
107	A	876	LEU	0	-0.006	0.004	8.337	1.962	1.962	0.000	0.000	0.000	0.000
108	A	877	LEU	0	-0.002	-0.009	9.214	1.407	1.407	0.000	0.000	0.000	0.000
109	A	878	SER	0	-0.004	-0.007	7.609	0.818	0.818	0.000	0.000	0.000	0.000
110	A	879	THR	0	-0.020	-0.020	4.068	4.175	4.259	-0.001	-0.028	-0.055	0.000
111	A	880	LYS	1	0.810	0.895	1.769	-152.750	-161.240	34.888	-14.914	-11.484	0.173
112	A	881	ASP	-1	-0.802	-0.901	4.216	28.576	28.936	-0.001	-0.025	-0.334	0.000
113	A	882	GLU	-1	-0.787	-0.909	6.075	22.126	22.126	0.000	0.000	0.000	0.000
114	A	883	GLN	0	-0.069	-0.043	9.410	-3.196	-3.196	0.000	0.000	0.000	0.000
115	A	884	ALA	0	0.001	0.011	6.077	-1.831	-1.831	0.000	0.000	0.000	0.000
116	A	885	ILE	0	-0.047	0.003	8.087	-1.573	-1.573	0.000	0.000	0.000	0.000
117	A	886	ASP	-1	-0.781	-0.881	9.999	14.695	14.695	0.000	0.000	0.000	0.000
118	A	887	LYS	1	0.877	0.906	12.543	-20.601	-20.601	0.000	0.000	0.000	0.000
119	A	888	LYS	1	0.855	0.932	15.875	-12.631	-12.631	0.000	0.000	0.000	0.000
120	A	889	HIS	0	0.033	0.005	14.867	-0.187	-0.187	0.000	0.000	0.000	0.000
121	A	890	LEU	0	0.010	0.018	13.739	-0.551	-0.551	0.000	0.000	0.000	0.000
122	A	891	LYS	1	0.853	0.908	16.188	-14.033	-14.033	0.000	0.000	0.000	0.000
123	A	892	ASN	0	-0.016	-0.014	19.773	-0.922	-0.922	0.000	0.000	0.000	0.000
124	A	893	LEU	0	0.040	0.011	15.925	-0.521	-0.521	0.000	0.000	0.000	0.000
125	A	894	ALA	0	0.011	0.018	19.375	-0.309	-0.309	0.000	0.000	0.000	0.000
126	A	895	SER	0	0.018	0.002	20.854	-0.617	-0.617	0.000	0.000	0.000	0.000
127	A	896	TRP	0	-0.010	0.011	22.140	-0.661	-0.661	0.000	0.000	0.000	0.000
128	A	897	LEU	0	0.039	0.012	21.087	-0.378	-0.378	0.000	0.000	0.000	0.000
129	A	898	GLY	0	0.023	0.030	23.969	-0.339	-0.339	0.000	0.000	0.000	0.000
130	A	899	CYS	0	-0.065	-0.042	26.806	-0.484	-0.484	0.000	0.000	0.000	0.000
131	A	900	ILE	0	0.008	0.013	24.694	-0.415	-0.415	0.000	0.000	0.000	0.000
132	A	901	THR	0	-0.057	-0.052	26.640	-0.051	-0.051	0.000	0.000	0.000	0.000
133	A	902	LEU	0	0.006	0.015	27.947	-0.356	-0.356	0.000	0.000	0.000	0.000
134	A	903	ALA	0	0.061	0.034	30.935	-0.329	-0.329	0.000	0.000	0.000	0.000
135	A	904	LEU	0	-0.065	-0.021	31.741	-0.339	-0.339	0.000	0.000	0.000	0.000
136	A	905	ASN	0	-0.066	-0.041	34.237	-0.142	-0.142	0.000	0.000	0.000	0.000
137	A	906	LYS	1	0.936	0.980	31.489	-8.782	-8.782	0.000	0.000	0.000	0.000
138	A	907	PRO	0	0.042	0.021	30.796	0.228	0.228	0.000	0.000	0.000	0.000
139	A	908	ILE	0	0.043	0.022	24.200	0.081	0.081	0.000	0.000	0.000	0.000
140	A	909	LYS	1	0.865	0.929	25.834	-10.711	-10.711	0.000	0.000	0.000	0.000
141	A	910	HIS	0	0.090	0.037	24.775	0.346	0.346	0.000	0.000	0.000	0.000
142	A	911	LYS	1	0.860	0.917	23.643	-11.129	-11.129	0.000	0.000	0.000	0.000
143	A	912	ASN	0	-0.095	-0.057	21.093	-0.218	-0.218	0.000	0.000	0.000	0.000
144	A	913	ILE	0	0.042	0.018	19.695	0.744	0.744	0.000	0.000	0.000	0.000
145	A	914	ALA	0	0.030	0.038	20.891	-0.735	-0.735	0.000	0.000	0.000	0.000
146	A	915	PHE	0	0.022	-0.019	21.993	0.285	0.285	0.000	0.000	0.000	0.000
147	A	916	ARG	1	0.907	0.960	22.522	-10.502	-10.502	0.000	0.000	0.000	0.000
148	A	917	GLU	-1	-0.862	-0.923	21.022	13.437	13.437	0.000	0.000	0.000	0.000
149	A	918	MET	0	-0.031	-0.006	15.833	0.504	0.504	0.000	0.000	0.000	0.000
150	A	919	LEU	0	-0.021	-0.005	18.293	0.715	0.715	0.000	0.000	0.000	0.000
151	A	920	ILE	0	0.010	-0.003	20.578	0.289	0.289	0.000	0.000	0.000	0.000
152	A	921	GLU	-1	-0.780	-0.876	15.717	17.989	17.989	0.000	0.000	0.000	0.000
153	A	922	ALA	0	-0.025	-0.019	15.782	0.949	0.949	0.000	0.000	0.000	0.000
154	A	923	TYR	0	-0.012	-0.013	16.793	0.481	0.481	0.000	0.000	0.000	0.000
155	A	924	LYS	1	0.858	0.936	16.989	-15.748	-15.748	0.000	0.000	0.000	0.000
156	A	925	GLU	-1	-0.906	-0.960	11.897	25.014	25.014	0.000	0.000	0.000	0.000
157	A	926	ASN	0	-0.044	-0.024	12.869	1.081	1.081	0.000	0.000	0.000	0.000
158	A	927	ARG	1	0.819	0.909	7.948	-30.266	-30.266	0.000	0.000	0.000	0.000
159	A	928	LEU	0	-0.003	-0.004	13.855	-0.885	-0.885	0.000	0.000	0.000	0.000
160	A	929	GLU	-1	-0.829	-0.907	15.803	15.857	15.857	0.000	0.000	0.000	0.000
161	A	930	ILE	0	-0.028	0.008	11.651	-0.730	-0.730	0.000	0.000	0.000	0.000
162	A	931	VAL	0	0.011	-0.010	14.667	-0.925	-0.925	0.000	0.000	0.000	0.000
163	A	932	VAL	0	0.017	0.011	16.999	-0.905	-0.905	0.000	0.000	0.000	0.000
164	A	933	PRO	0	-0.025	-0.019	18.373	-0.762	-0.762	0.000	0.000	0.000	0.000
165	A	934	PHE	0	0.004	0.009	17.291	-0.563	-0.563	0.000	0.000	0.000	0.000
166	A	935	VAL	0	0.033	0.013	19.351	-0.631	-0.631	0.000	0.000	0.000	0.000
167	A	936	THR	0	-0.029	-0.028	22.375	-0.478	-0.478	0.000	0.000	0.000	0.000
168	A	937	LYS	1	0.812	0.893	22.154	-12.186	-12.186	0.000	0.000	0.000	0.000
169	A	938	ILE	0	0.012	0.026	20.843	-0.415	-0.415	0.000	0.000	0.000	0.000
170	A	939	LEU	0	0.007	-0.002	24.745	-0.489	-0.489	0.000	0.000	0.000	0.000
171	A	940	GLN	0	0.071	0.031	27.494	-0.070	-0.070	0.000	0.000	0.000	0.000
172	A	941	ARG	1	0.820	0.930	27.849	-10.205	-10.205	0.000	0.000	0.000	0.000
173	A	942	ALA	0	-0.027	-0.025	30.316	-0.186	-0.186	0.000	0.000	0.000	0.000
174	A	943	SER	0	-0.058	-0.029	32.658	-0.301	-0.301	0.000	0.000	0.000	0.000
175	A	944	GLU	-1	-0.793	-0.893	33.229	8.763	8.763	0.000	0.000	0.000	0.000
176	A	945	SER	0	-0.011	-0.010	34.399	-0.254	-0.254	0.000	0.000	0.000	0.000
177	A	946	LYS	1	0.973	0.987	36.353	-7.331	-7.331	0.000	0.000	0.000	0.000
178	A	947	ILE	0	-0.012	0.006	36.318	-0.109	-0.109	0.000	0.000	0.000	0.000
179	A	948	PHE	0	0.014	0.004	33.007	0.059	0.059	0.000	0.000	0.000	0.000
180	A	949	LYS	1	0.931	1.003	34.765	-7.505	-7.505	0.000	0.000	0.000	0.000
181	A	950	PRO	0	0.009	0.013	35.639	-0.064	-0.064	0.000	0.000	0.000	0.000
182	A	951	PRO	0	0.022	0.016	38.213	-0.129	-0.129	0.000	0.000	0.000	0.000
183	A	952	ASN	0	-0.007	-0.018	34.944	0.259	0.259	0.000	0.000	0.000	0.000
184	A	953	PRO	0	0.064	0.008	35.870	0.233	0.233	0.000	0.000	0.000	0.000
185	A	954	TRP	0	-0.024	0.008	27.174	0.125	0.125	0.000	0.000	0.000	0.000
186	A	955	THR	0	0.001	-0.027	31.240	0.403	0.403	0.000	0.000	0.000	0.000
187	A	956	VAL	0	0.027	0.008	31.865	0.205	0.205	0.000	0.000	0.000	0.000
188	A	957	GLY	0	-0.011	-0.007	32.119	0.083	0.083	0.000	0.000	0.000	0.000
189	A	958	ILE	0	-0.006	-0.001	26.423	0.281	0.281	0.000	0.000	0.000	0.000
190	A	959	LEU	0	0.011	0.005	28.618	0.241	0.241	0.000	0.000	0.000	0.000
191	A	960	LYS	1	0.829	0.902	30.775	-9.028	-9.028	0.000	0.000	0.000	0.000
192	A	961	LEU	0	0.027	0.029	24.615	-0.052	-0.052	0.000	0.000	0.000	0.000
193	A	962	LEU	0	-0.003	-0.006	24.280	0.313	0.313	0.000	0.000	0.000	0.000
194	A	963	ILE	0	-0.009	-0.005	27.406	0.112	0.112	0.000	0.000	0.000	0.000
195	A	964	GLU	-1	-0.708	-0.812	28.393	10.991	10.991	0.000	0.000	0.000	0.000
196	A	965	LEU	0	-0.013	-0.011	22.808	0.124	0.124	0.000	0.000	0.000	0.000
197	A	966	ASN	0	0.015	0.009	26.324	0.380	0.380	0.000	0.000	0.000	0.000
198	A	967	GLU	-1	-0.953	-0.967	28.204	9.512	9.512	0.000	0.000	0.000	0.000
199	A	968	LYS	1	0.803	0.890	27.611	-10.671	-10.671	0.000	0.000	0.000	0.000
200	A	969	ALA	0	-0.023	-0.013	22.655	0.307	0.307	0.000	0.000	0.000	0.000
201	A	970	ASN	0	-0.043	-0.011	23.340	0.053	0.053	0.000	0.000	0.000	0.000
202	A	971	TRP	0	0.019	0.011	21.931	0.637	0.637	0.000	0.000	0.000	0.000
203	A	972	LYS	1	0.903	0.923	18.443	-16.829	-16.829	0.000	0.000	0.000	0.000
204	A	973	LEU	0	0.062	0.025	23.121	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	974	SER	0	0.007	-0.007	21.508	-0.369	-0.369	0.000	0.000	0.000	0.000
206	A	975	LEU	0	-0.002	-0.003	19.727	-0.140	-0.140	0.000	0.000	0.000	0.000
207	A	976	THR	0	0.040	0.022	24.012	-0.129	-0.129	0.000	0.000	0.000	0.000
208	A	977	PHE	0	0.009	0.008	26.546	-0.312	-0.312	0.000	0.000	0.000	0.000
209	A	978	GLU	-1	-0.742	-0.854	22.923	11.964	11.964	0.000	0.000	0.000	0.000
210	A	979	VAL	0	0.000	0.000	25.947	-0.236	-0.236	0.000	0.000	0.000	0.000
211	A	980	GLU	-1	-0.839	-0.913	28.308	8.888	8.888	0.000	0.000	0.000	0.000
212	A	981	VAL	0	-0.068	-0.027	28.729	-0.401	-0.401	0.000	0.000	0.000	0.000
213	A	982	LEU	0	-0.037	-0.003	27.349	-0.226	-0.226	0.000	0.000	0.000	0.000
214	A	983	LEU	0	-0.014	0.005	30.255	-0.285	-0.285	0.000	0.000	0.000	0.000
215	A	984	LYS	1	0.900	0.937	33.520	-9.247	-9.247	0.000	0.000	0.000	0.000
216	A	985	SER	0	-0.089	-0.046	32.420	-0.204	-0.204	0.000	0.000	0.000	0.000
217	A	986	PHE	0	0.001	-0.017	31.479	-0.155	-0.155	0.000	0.000	0.000	0.000
218	A	987	ASN	0	-0.036	-0.010	36.508	-0.222	-0.222	0.000	0.000	0.000	0.000
219	A	988	LEU	0	-0.028	-0.007	36.067	-0.147	-0.147	0.000	0.000	0.000	0.000
220	A	989	THR	0	0.004	-0.011	36.642	0.095	0.095	0.000	0.000	0.000	0.000
221	A	990	THR	0	0.073	0.028	33.438	-0.034	-0.034	0.000	0.000	0.000	0.000
222	A	991	LYS	1	0.974	0.998	35.864	-7.222	-7.222	0.000	0.000	0.000	0.000
223	A	992	SER	0	-0.057	-0.034	38.239	-0.154	-0.154	0.000	0.000	0.000	0.000
224	A	993	LEU	0	0.013	0.001	35.075	-0.070	-0.070	0.000	0.000	0.000	0.000
225	A	994	LYS	1	0.991	1.001	36.747	-7.790	-7.790	0.000	0.000	0.000	0.000
226	A	995	PRO	0	0.085	0.068	33.018	0.044	0.044	0.000	0.000	0.000	0.000
227	A	996	SER	0	-0.111	-0.080	30.142	-0.323	-0.323	0.000	0.000	0.000	0.000
228	A	997	ASN	0	0.001	-0.025	31.584	0.015	0.015	0.000	0.000	0.000	0.000
229	A	998	PHE	0	-0.017	-0.013	26.924	-0.179	-0.179	0.000	0.000	0.000	0.000
230	A	999	ILE	0	-0.011	0.016	23.749	0.207	0.207	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:770:GLU)