FMO DATABASE

FMODB ID: 72R2K

Calculation Name: 2W7U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2W7U

Chain ID: A

ChEMBL ID:

UniProt ID: Q2FXC2

Base Structure: X-ray

Registration Date: 2023-09-20

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	200
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2256985.413504
FMO2-HF: Nuclear repulsion	2181301.164194
FMO2-HF: Total energy	-75684.24931
FMO2-MP2: Total energy	-75909.282013

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.
-188.871	-201.593	67.805	-30.633	-24.45	0.161

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 : -0.760 / q_NPA : -0.815

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	ASN	0	-0.046	-0.034	2.418	-22.341	-16.362	1.491	-3.590	-3.880	0.024
4	A	4	VAL	0	0.005	0.006	3.825	0.499	0.658	0.002	0.031	-0.192	0.000
5	A	5	LYS	1	0.923	0.969	6.934	-38.820	-38.820	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.767	-0.844	10.060	16.276	16.276	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.018	-0.006	11.957	-0.083	-0.083	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.033	-0.018	15.184	-1.290	-1.290	0.000	0.000	0.000	0.000
9	A	9	ASP	-1	-0.750	-0.872	18.486	13.253	13.253	0.000	0.000	0.000	0.000
10	A	10	ALA	0	-0.026	-0.007	19.081	0.750	0.750	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.012	-0.008	20.078	-0.311	-0.311	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.813	0.903	18.232	-16.476	-16.476	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.856	-0.901	19.887	14.612	14.612	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.018	-0.003	14.961	0.154	0.154	0.000	0.000	0.000	0.000
15	A	15	TYR	0	-0.023	-0.051	11.981	-1.200	-1.200	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.031	0.028	17.809	0.141	0.141	0.000	0.000	0.000	0.000
17	A	17	SER	0	0.001	0.012	19.107	-0.607	-0.607	0.000	0.000	0.000	0.000
18	A	18	VAL	0	-0.006	0.002	16.348	-0.160	-0.160	0.000	0.000	0.000	0.000
19	A	19	VAL	0	-0.017	-0.013	19.745	-0.538	-0.538	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.027	-0.016	20.973	0.588	0.588	0.000	0.000	0.000	0.000
21	A	21	PHE	0	0.035	0.002	22.245	-0.723	-0.723	0.000	0.000	0.000	0.000
22	A	22	VAL	0	0.033	0.013	23.257	0.308	0.308	0.000	0.000	0.000	0.000
23	A	23	GLY	0	0.011	0.001	22.893	0.210	0.210	0.000	0.000	0.000	0.000
24	A	24	GLY	0	-0.002	-0.006	19.458	0.423	0.423	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.054	-0.006	16.597	0.072	0.072	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.050	0.043	19.413	-0.334	-0.334	0.000	0.000	0.000	0.000
27	A	27	VAL	0	0.004	0.005	18.680	0.557	0.557	0.000	0.000	0.000	0.000
28	A	28	VAL	0	-0.025	-0.005	21.092	-0.700	-0.700	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.026	-0.019	22.875	0.413	0.413	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.036	0.008	25.011	-0.093	-0.093	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.875	0.940	28.551	-8.704	-8.704	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.003	0.013	31.164	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.010	-0.022	28.291	-0.240	-0.240	0.000	0.000	0.000	0.000
34	A	34	ILE	0	0.007	0.006	24.078	0.431	0.431	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.012	0.000	21.378	-0.403	-0.403	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.005	-0.029	21.143	0.602	0.602	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.014	-0.011	18.365	0.136	0.136	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.868	0.924	22.056	-11.372	-11.372	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.025	0.008	20.032	-0.703	-0.703	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.030	0.007	20.853	-0.315	-0.315	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.029	0.017	24.465	-0.297	-0.297	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.834	0.890	27.574	-10.145	-10.145	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.042	-0.033	26.622	-0.306	-0.306	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.002	-0.015	28.032	-0.012	-0.012	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.838	-0.923	29.969	8.542	8.542	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.031	-0.014	32.364	-0.292	-0.292	0.000	0.000	0.000	0.000
47	A	47	PHE	0	-0.035	-0.014	31.863	-0.177	-0.177	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.790	0.907	34.256	-8.545	-8.545	0.000	0.000	0.000	0.000
49	A	49	ASN	0	0.013	0.024	30.713	-0.140	-0.140	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.798	0.866	31.374	-8.661	-8.661	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.012	0.003	26.617	0.282	0.282	0.000	0.000	0.000	0.000
52	A	52	SER	0	-0.018	-0.017	25.058	-0.169	-0.169	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.000	0.009	24.456	0.639	0.639	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.010	0.009	21.309	-0.573	-0.573	0.000	0.000	0.000	0.000
55	A	55	HIS	0	-0.021	0.005	22.152	-0.574	-0.574	0.000	0.000	0.000	0.000
56	A	56	SER	0	0.026	0.001	19.947	0.836	0.836	0.000	0.000	0.000	0.000
57	A	57	SER	0	-0.052	-0.053	19.637	-0.667	-0.667	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.896	0.934	21.090	-14.930	-14.930	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.016	0.030	23.570	-0.200	-0.200	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.924	0.982	24.175	-11.513	-11.513	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.009	0.003	26.327	0.206	0.206	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.053	0.025	26.692	-0.354	-0.354	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.010	0.025	28.198	-0.318	-0.318	0.000	0.000	0.000	0.000
64	A	64	ASN	0	-0.072	-0.043	29.119	0.749	0.749	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.025	-0.036	29.631	-0.424	-0.424	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.773	-0.849	31.831	8.905	8.905	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.020	0.005	30.875	0.108	0.108	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.795	0.899	33.619	-8.790	-8.790	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.831	-0.901	34.681	8.696	8.696	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.005	-0.009	30.023	0.354	0.354	0.000	0.000	0.000	0.000
71	A	71	VAL	0	0.006	0.015	31.284	-0.268	-0.268	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.807	-0.892	29.229	10.328	10.328	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.024	-0.008	26.898	-0.319	-0.319	0.000	0.000	0.000	0.000
74	A	74	PRO	0	0.007	-0.001	29.181	0.099	0.099	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.002	0.021	28.794	-0.155	-0.155	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.937	0.965	24.084	-11.673	-11.673	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.838	-0.930	22.697	12.027	12.027	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.805	-0.892	20.278	12.739	12.739	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.014	-0.017	21.474	0.587	0.587	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.005	-0.006	23.927	-0.609	-0.609	0.000	0.000	0.000	0.000
81	A	81	ILE	0	-0.024	-0.006	25.436	0.497	0.497	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.004	-0.008	27.255	-0.371	-0.371	0.000	0.000	0.000	0.000
83	A	83	HIS	1	0.792	0.878	29.368	-9.318	-9.318	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.013	0.019	30.225	-0.075	-0.075	0.000	0.000	0.000	0.000
85	A	85	HIS	0	0.032	0.011	33.162	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.778	-0.882	34.248	8.933	8.933	0.000	0.000	0.000	0.000
87	A	87	THR	0	-0.022	-0.006	35.050	0.097	0.097	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.047	0.003	34.212	-0.154	-0.154	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.023	0.000	36.217	-0.170	-0.170	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.872	-0.909	33.848	9.270	9.270	0.000	0.000	0.000	0.000
91	A	91	GLY	0	0.000	0.009	38.057	-0.139	-0.139	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.042	-0.007	32.825	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.021	-0.036	34.809	0.171	0.171	0.000	0.000	0.000	0.000
94	A	94	PHE	0	0.065	0.035	27.454	0.244	0.244	0.000	0.000	0.000	0.000
95	A	95	ASN	0	-0.007	-0.018	30.036	0.645	0.645	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.889	0.955	31.050	-8.757	-8.757	0.000	0.000	0.000	0.000
97	A	97	ASN	0	-0.052	-0.036	28.698	0.164	0.164	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.017	0.015	25.326	0.430	0.430	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.018	-0.013	22.313	-0.220	-0.220	0.000	0.000	0.000	0.000
100	A	100	TYR	0	-0.045	-0.043	24.199	0.011	0.011	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.021	0.006	18.370	0.009	0.009	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.855	0.930	20.961	-14.903	-14.903	0.000	0.000	0.000	0.000
103	A	103	PHE	0	0.000	-0.003	20.292	0.821	0.821	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.009	0.002	17.881	-0.268	-0.268	0.000	0.000	0.000	0.000
105	A	105	ASP	-1	-0.974	-0.963	19.615	14.645	14.645	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.029	-0.001	20.137	-0.144	-0.144	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.002	-0.015	14.733	0.795	0.795	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.920	0.954	14.990	-19.943	-19.943	0.000	0.000	0.000	0.000
109	A	109	VAL	0	0.010	-0.001	12.667	1.572	1.572	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.911	0.952	9.727	-27.359	-27.359	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.831	-0.898	9.665	26.181	26.181	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.779	0.840	1.656	-131.548	-146.173	33.970	-11.567	-7.778	0.130
113	A	113	ILE	0	-0.050	-0.022	6.463	-5.675	-5.675	0.000	0.000	0.000	0.000
114	A	114	SER	0	0.000	-0.031	6.211	9.894	9.894	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.028	-0.014	7.756	-4.455	-4.455	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.015	0.009	9.812	0.823	0.823	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.023	-0.008	12.517	-1.461	-1.461	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.074	-0.043	14.678	0.392	0.392	0.000	0.000	0.000	0.000
119	A	119	PRO	0	-0.042	-0.008	11.676	-0.972	-0.972	0.000	0.000	0.000	0.000
120	A	120	LYS	1	0.875	0.911	14.087	-17.039	-17.039	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.033	0.026	17.645	-0.259	-0.259	0.000	0.000	0.000	0.000
122	A	122	ALA	0	0.067	0.037	19.614	-0.435	-0.435	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.003	-0.016	19.982	-0.191	-0.191	0.000	0.000	0.000	0.000
124	A	124	THR	0	-0.009	-0.003	16.836	-0.373	-0.373	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.840	0.916	20.309	-11.909	-11.909	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.012	-0.001	20.029	-0.155	-0.155	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.839	0.919	17.045	-15.708	-15.708	0.000	0.000	0.000	0.000
128	A	128	MET	0	0.004	0.025	15.007	0.600	0.600	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.023	-0.025	10.815	0.116	0.116	0.000	0.000	0.000	0.000
130	A	130	GLU	-1	-0.784	-0.859	7.950	30.529	30.529	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.050	-0.036	5.518	3.954	3.954	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.022	-0.007	1.587	-23.045	-33.448	20.959	-7.382	-3.174	0.065
133	A	133	GLY	0	0.024	0.003	2.821	4.429	7.087	2.832	-2.559	-2.931	0.001
134	A	134	THR	0	-0.049	-0.024	3.597	-2.259	-1.924	0.011	0.164	-0.511	0.001
135	A	135	ILE	0	0.011	0.020	6.188	-3.343	-3.343	0.000	0.000	0.000	0.000
136	A	136	ASN	0	-0.053	-0.047	6.581	-1.251	-1.251	0.000	0.000	0.000	0.000
137	A	137	HIS	0	-0.017	-0.017	10.349	-2.507	-2.507	0.000	0.000	0.000	0.000
138	A	138	ILE	0	0.017	0.014	13.543	0.446	0.446	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.013	0.009	16.417	-0.870	-0.870	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.027	0.009	19.498	-0.308	-0.308	0.000	0.000	0.000	0.000
141	A	141	THR	0	-0.021	-0.023	21.075	0.458	0.458	0.000	0.000	0.000	0.000
142	A	142	PHE	0	-0.027	0.000	14.348	0.382	0.382	0.000	0.000	0.000	0.000
143	A	143	MET	0	-0.020	0.003	13.381	0.438	0.438	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.809	-0.880	8.994	21.114	21.114	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.032	-0.004	6.948	0.816	0.816	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.774	-0.872	2.911	50.240	51.532	0.093	-0.515	-0.869	-0.001
147	A	147	ALA	0	0.033	0.031	1.917	-4.727	-6.167	7.299	-3.249	-2.609	-0.034
148	A	148	TYR	0	-0.097	-0.073	3.834	-6.108	-5.715	0.000	-0.072	-0.321	0.000
149	A	149	ALA	0	0.013	0.020	5.370	0.524	0.630	-0.001	-0.006	-0.099	0.000
150	A	150	GLN	0	0.012	0.018	8.853	-2.265	-2.265	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.113	0.027	12.156	0.101	0.101	0.000	0.000	0.000	0.000
152	A	152	GLY	0	-0.015	0.020	15.477	-0.165	-0.165	0.000	0.000	0.000	0.000
153	A	153	ASN	0	-0.031	-0.042	11.761	-0.041	-0.041	0.000	0.000	0.000	0.000
154	A	154	SER	0	0.012	0.018	14.479	0.488	0.488	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.050	0.030	16.870	-0.537	-0.537	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.031	-0.018	13.440	-0.132	-0.132	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.018	0.014	14.696	0.266	0.266	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.010	-0.002	10.368	1.608	1.608	0.000	0.000	0.000	0.000
159	A	159	LEU	0	0.005	0.001	11.620	-1.930	-1.930	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.052	0.002	10.904	3.274	3.274	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.007	-0.005	11.316	-0.178	-0.178	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.813	0.891	12.261	-18.300	-18.300	0.000	0.000	0.000	0.000
163	A	163	HIS	0	0.021	0.013	12.501	-1.132	-1.132	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.799	-0.860	15.492	16.177	16.177	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.030	-0.032	15.725	1.430	1.430	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.013	-0.013	13.123	-0.957	-0.957	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.013	-0.017	15.704	-1.087	-1.087	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.036	0.004	15.461	0.655	0.655	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.008	0.009	10.573	-0.092	-0.092	0.000	0.000	0.000	0.000
170	A	170	TYR	0	-0.037	-0.016	14.290	-0.892	-0.892	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.018	0.007	14.527	-0.704	-0.704	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.077	0.050	11.194	1.269	1.269	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.073	-0.033	9.660	-1.307	-1.307	0.000	0.000	0.000	0.000
174	A	174	GLY	0	0.054	0.040	11.513	0.483	0.483	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.837	0.914	13.809	-15.012	-15.012	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.769	-0.912	13.428	15.897	15.897	0.000	0.000	0.000	0.000
177	A	177	GLU	-1	-0.884	-0.886	9.247	20.391	20.391	0.000	0.000	0.000	0.000
178	A	178	SER	0	-0.024	-0.028	8.226	-0.413	-0.413	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.832	-0.950	2.424	24.195	26.845	1.150	-1.864	-1.936	-0.025
180	A	180	LYS	1	0.806	0.902	4.221	-19.453	-19.279	-0.001	-0.024	-0.150	0.000
181	A	181	ASN	0	-0.024	0.002	6.432	-3.893	-3.893	0.000	0.000	0.000	0.000
182	A	182	PHE	0	0.027	0.000	9.135	0.787	0.787	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.026	-0.009	12.408	-0.077	-0.077	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.030	-0.023	14.343	-0.650	-0.650	0.000	0.000	0.000	0.000
185	A	185	TYR	0	0.036	0.012	16.299	0.480	0.480	0.000	0.000	0.000	0.000
186	A	186	PHE	0	0.038	0.015	18.026	-0.968	-0.968	0.000	0.000	0.000	0.000
187	A	187	THR	0	0.030	0.009	20.966	-0.056	-0.056	0.000	0.000	0.000	0.000
188	A	188	PRO	0	0.056	0.005	23.647	-0.085	-0.085	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.024	0.022	26.826	-0.312	-0.312	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.000	0.006	22.569	-0.234	-0.234	0.000	0.000	0.000	0.000
191	A	191	LYS	1	0.875	0.930	21.158	-14.759	-14.759	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.854	-0.928	26.422	9.504	9.504	0.000	0.000	0.000	0.000
193	A	193	PHE	0	-0.017	0.004	27.422	-0.266	-0.266	0.000	0.000	0.000	0.000
194	A	194	ILE	0	0.012	0.007	23.900	-0.223	-0.223	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.010	0.001	28.279	-0.244	-0.244	0.000	0.000	0.000	0.000
196	A	196	ASN	0	-0.031	-0.021	30.451	-0.483	-0.483	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.060	-0.024	31.197	-0.549	-0.549	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.016	0.016	28.382	0.093	0.093	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.819	-0.894	32.435	8.452	8.452	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.858	0.929	34.356	-9.188	-9.188	0.000	0.000	0.000	0.000

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