FMO DATABASE

FMODB ID: QNNVY

Calculation Name: 3Q9S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3Q9S

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RRR8

Base Structure: X-ray

Registration Date: 2023-09-27

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	210
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2428102.859318
FMO2-HF: Nuclear repulsion	2345745.38019
FMO2-HF: Total energy	-82357.479128
FMO2-MP2: Total energy	-82600.672417

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:GLU)

Summations of interaction energy for fragment #1(A:3: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.
94.39	99.717	0.997	-2.455	-3.868	0.01

Interaction energy analysis for fragmet #1(A:3: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 : -0.999

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	ARG	1	0.837	0.902	3.797	-29.164	-27.274	-0.019	-0.863	-1.008	0.004
4	A	6	ILE	0	-0.013	-0.009	5.991	-3.522	-3.522	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.023	0.000	9.010	0.357	0.357	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.003	-0.009	12.271	-1.055	-1.055	0.000	0.000	0.000	0.000
7	A	9	ILE	0	-0.028	-0.020	14.616	-0.394	-0.394	0.000	0.000	0.000	0.000
8	A	10	GLH	0	-0.040	-0.065	18.223	-0.667	-0.667	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.863	-0.932	20.349	12.281	12.281	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.877	-0.920	23.395	12.225	12.225	0.000	0.000	0.000	0.000
11	A	13	HIS	0	0.025	-0.024	21.327	1.002	1.002	0.000	0.000	0.000	0.000
12	A	14	ASP	-1	-0.910	-0.936	20.785	13.425	13.425	0.000	0.000	0.000	0.000
13	A	15	ILE	0	-0.034	-0.026	19.838	0.667	0.667	0.000	0.000	0.000	0.000
14	A	16	ALA	0	-0.023	-0.006	17.514	0.854	0.854	0.000	0.000	0.000	0.000
15	A	17	ASN	0	-0.032	-0.026	16.063	2.131	2.131	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.012	0.015	16.020	1.057	1.057	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.012	0.008	14.718	0.862	0.862	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.893	0.948	11.165	-22.235	-22.235	0.000	0.000	0.000	0.000
19	A	21	MET	0	-0.035	0.003	11.323	2.148	2.148	0.000	0.000	0.000	0.000
20	A	22	ASP	-1	-0.829	-0.913	12.117	20.008	20.008	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.063	-0.041	9.279	0.931	0.931	0.000	0.000	0.000	0.000
22	A	24	THR	0	-0.032	-0.046	6.782	3.335	3.335	0.000	0.000	0.000	0.000
23	A	25	ASP	-1	-0.948	-0.956	7.667	29.254	29.254	0.000	0.000	0.000	0.000
24	A	26	ALA	0	-0.114	-0.053	8.627	-0.441	-0.441	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.048	-0.026	4.691	0.160	0.289	-0.001	-0.008	-0.120	0.000
26	A	28	TYR	0	-0.069	-0.027	3.259	4.062	5.270	0.074	-0.511	-0.770	-0.004
27	A	29	VAL	0	0.036	0.020	2.476	-3.556	-1.440	0.944	-1.069	-1.991	0.010
28	A	30	VAL	0	0.007	-0.001	4.822	-5.603	-5.619	-0.001	-0.004	0.021	0.000
29	A	31	ASP	-1	-0.789	-0.870	8.505	21.457	21.457	0.000	0.000	0.000	0.000
30	A	32	HIS	0	-0.090	-0.053	11.467	-0.312	-0.312	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.020	-0.009	15.023	-0.306	-0.306	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.826	-0.897	18.215	13.325	13.325	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.043	0.013	21.434	-0.756	-0.756	0.000	0.000	0.000	0.000
34	A	36	ALA	0	0.066	0.024	22.076	0.465	0.465	0.000	0.000	0.000	0.000
35	A	37	MET	0	-0.046	-0.029	23.125	0.120	0.120	0.000	0.000	0.000	0.000
36	A	38	ASN	0	0.003	-0.017	20.591	0.009	0.009	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.060	0.031	18.669	0.653	0.653	0.000	0.000	0.000	0.000
38	A	40	LEU	0	-0.049	-0.031	18.861	0.432	0.432	0.000	0.000	0.000	0.000
39	A	41	ILE	0	-0.035	-0.019	20.457	0.099	0.099	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.904	0.930	14.902	-18.916	-18.916	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.022	-0.008	15.820	0.853	0.853	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.834	0.919	16.585	-12.548	-12.548	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.965	-0.974	17.020	14.149	14.149	0.000	0.000	0.000	0.000
44	A	46	ASP	-1	-0.868	-0.944	12.167	22.193	22.193	0.000	0.000	0.000	0.000
45	A	47	HIS	0	-0.055	-0.008	11.290	1.927	1.927	0.000	0.000	0.000	0.000
46	A	48	PRO	0	-0.014	0.000	9.858	1.963	1.963	0.000	0.000	0.000	0.000
47	A	49	ASP	-1	-0.812	-0.900	6.374	29.348	29.348	0.000	0.000	0.000	0.000
48	A	50	LEU	0	-0.059	-0.040	9.666	-1.719	-1.719	0.000	0.000	0.000	0.000
49	A	51	ILE	0	-0.019	-0.002	11.808	0.652	0.652	0.000	0.000	0.000	0.000
50	A	52	LEU	0	0.001	0.005	13.287	-0.789	-0.789	0.000	0.000	0.000	0.000
51	A	53	LEU	0	-0.002	0.000	15.942	-0.075	-0.075	0.000	0.000	0.000	0.000
52	A	54	ASP	-1	-0.770	-0.833	19.490	12.624	12.624	0.000	0.000	0.000	0.000
53	A	55	LEU	0	-0.046	-0.017	21.920	-0.242	-0.242	0.000	0.000	0.000	0.000
54	A	56	GLY	0	0.077	0.039	25.562	-0.037	-0.037	0.000	0.000	0.000	0.000
55	A	57	LEU	0	-0.074	-0.022	27.294	-0.271	-0.271	0.000	0.000	0.000	0.000
56	A	58	PRO	0	0.036	0.022	30.096	-0.090	-0.090	0.000	0.000	0.000	0.000
57	A	59	ASP	-1	-0.739	-0.871	31.267	9.745	9.745	0.000	0.000	0.000	0.000
58	A	60	PHE	0	-0.078	-0.013	32.277	0.087	0.087	0.000	0.000	0.000	0.000
59	A	61	ASP	-1	-0.818	-0.920	30.692	9.295	9.295	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.001	-0.001	27.897	0.304	0.304	0.000	0.000	0.000	0.000
61	A	63	GLY	0	0.007	-0.010	27.350	0.380	0.380	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.758	-0.838	28.551	10.230	10.230	0.000	0.000	0.000	0.000
63	A	65	VAL	0	0.014	0.003	23.516	0.289	0.289	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.016	0.013	23.686	0.441	0.441	0.000	0.000	0.000	0.000
65	A	67	GLN	0	0.027	0.009	24.296	0.177	0.177	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.707	0.805	25.504	-9.972	-9.972	0.000	0.000	0.000	0.000
67	A	69	LEU	0	0.026	0.016	19.100	0.145	0.145	0.000	0.000	0.000	0.000
68	A	70	ARG	1	0.799	0.901	19.275	-13.227	-13.227	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.806	0.892	22.996	-11.488	-11.488	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.075	-0.034	23.517	0.234	0.234	0.000	0.000	0.000	0.000
71	A	73	SER	0	0.064	0.050	18.592	0.396	0.396	0.000	0.000	0.000	0.000
72	A	74	ALA	0	0.041	0.008	16.976	-0.367	-0.367	0.000	0.000	0.000	0.000
73	A	75	LEU	0	0.007	0.010	13.191	0.242	0.242	0.000	0.000	0.000	0.000
74	A	76	PRO	0	0.011	0.013	13.326	-1.176	-1.176	0.000	0.000	0.000	0.000
75	A	77	ILE	0	-0.033	-0.018	15.510	0.580	0.580	0.000	0.000	0.000	0.000
76	A	78	ILE	0	-0.011	-0.009	14.981	-0.631	-0.631	0.000	0.000	0.000	0.000
77	A	79	VAL	0	-0.014	-0.007	18.458	0.193	0.193	0.000	0.000	0.000	0.000
78	A	80	LEU	0	-0.027	-0.012	18.553	-0.311	-0.311	0.000	0.000	0.000	0.000
79	A	81	THR	0	0.014	-0.023	22.411	-0.414	-0.414	0.000	0.000	0.000	0.000
80	A	82	ALA	0	0.039	0.031	26.198	0.123	0.123	0.000	0.000	0.000	0.000
81	A	83	ARG	1	0.762	0.855	28.947	-9.832	-9.832	0.000	0.000	0.000	0.000
82	A	84	ASP	-1	-0.796	-0.889	30.469	10.060	10.060	0.000	0.000	0.000	0.000
83	A	85	THR	0	-0.047	-0.049	31.565	-0.190	-0.190	0.000	0.000	0.000	0.000
84	A	86	VAL	0	0.024	0.010	32.021	0.296	0.296	0.000	0.000	0.000	0.000
85	A	87	GLU	-1	-0.831	-0.917	32.869	8.405	8.405	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.733	-0.824	29.165	10.065	10.065	0.000	0.000	0.000	0.000
87	A	89	LYS	1	0.843	0.921	27.919	-9.706	-9.706	0.000	0.000	0.000	0.000
88	A	90	VAL	0	-0.006	-0.014	28.560	0.208	0.208	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.774	0.871	30.188	-9.666	-9.666	0.000	0.000	0.000	0.000
90	A	92	LEU	0	0.016	0.002	25.386	0.107	0.107	0.000	0.000	0.000	0.000
91	A	93	LEU	0	-0.016	0.008	24.078	0.226	0.226	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.030	-0.015	26.572	0.030	0.030	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.078	-0.030	27.913	-0.117	-0.117	0.000	0.000	0.000	0.000
94	A	96	GLY	0	0.006	0.011	25.021	0.127	0.127	0.000	0.000	0.000	0.000
95	A	97	ALA	0	0.016	0.025	21.867	0.583	0.583	0.000	0.000	0.000	0.000
96	A	98	ASP	-1	-0.771	-0.879	18.576	13.901	13.901	0.000	0.000	0.000	0.000
97	A	99	ASP	-1	-0.775	-0.879	19.149	13.408	13.408	0.000	0.000	0.000	0.000
98	A	100	TYR	0	-0.041	-0.026	21.052	0.148	0.148	0.000	0.000	0.000	0.000
99	A	101	LEU	0	-0.016	-0.017	18.948	0.130	0.130	0.000	0.000	0.000	0.000
100	A	102	ILE	0	-0.029	-0.011	22.400	-0.087	-0.087	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.847	0.934	23.187	-12.006	-12.006	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.018	-0.046	25.717	-0.414	-0.414	0.000	0.000	0.000	0.000
103	A	105	PHE	0	0.038	0.007	18.912	-0.210	-0.210	0.000	0.000	0.000	0.000
104	A	106	HIS	0	-0.006	0.001	20.586	0.349	0.349	0.000	0.000	0.000	0.000
105	A	107	PRO	0	0.073	0.026	17.201	0.103	0.103	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.854	-0.943	16.898	17.311	17.311	0.000	0.000	0.000	0.000
107	A	109	GLU	-1	-0.933	-0.964	17.636	12.826	12.826	0.000	0.000	0.000	0.000
108	A	110	LEU	0	-0.017	-0.007	14.718	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.034	0.015	11.472	0.707	0.707	0.000	0.000	0.000	0.000
110	A	112	ALA	0	-0.035	-0.006	13.262	0.644	0.644	0.000	0.000	0.000	0.000
111	A	113	ARG	1	0.824	0.885	15.470	-14.199	-14.199	0.000	0.000	0.000	0.000
112	A	114	VAL	0	0.049	0.023	10.208	-0.142	-0.142	0.000	0.000	0.000	0.000
113	A	115	LYS	1	0.977	0.988	10.429	-20.221	-20.221	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.072	-0.030	12.021	-0.085	-0.085	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.035	-0.020	13.227	-0.466	-0.466	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.003	0.022	7.288	-0.224	-0.224	0.000	0.000	0.000	0.000
117	A	119	ARG	1	0.798	0.924	9.413	-14.174	-14.174	0.000	0.000	0.000	0.000
118	A	120	GLN	0	0.035	0.000	9.038	-1.672	-1.672	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.827	0.917	11.930	-16.823	-16.823	0.000	0.000	0.000	0.000
120	A	122	THR	0	-0.009	-0.025	14.985	-0.487	-0.487	0.000	0.000	0.000	0.000
121	A	123	SER	0	-0.034	-0.007	18.393	-0.082	-0.082	0.000	0.000	0.000	0.000
122	A	124	GLU	-1	-0.815	-0.878	19.908	14.221	14.221	0.000	0.000	0.000	0.000
123	A	125	SER	0	-0.009	-0.026	21.690	0.002	0.002	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.030	0.001	23.192	-0.403	-0.403	0.000	0.000	0.000	0.000
125	A	127	SER	0	-0.015	-0.025	26.138	0.084	0.084	0.000	0.000	0.000	0.000
126	A	128	MET	0	-0.017	-0.005	29.205	-0.257	-0.257	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.016	0.020	32.524	-0.089	-0.089	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.905	-0.963	32.248	8.645	8.645	0.000	0.000	0.000	0.000
129	A	131	LEU	0	-0.002	0.013	28.540	0.180	0.180	0.000	0.000	0.000	0.000
130	A	132	THR	0	-0.036	-0.026	25.732	0.121	0.121	0.000	0.000	0.000	0.000
131	A	133	LEU	0	0.032	0.004	23.288	0.203	0.203	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.759	-0.879	17.730	14.682	14.682	0.000	0.000	0.000	0.000
133	A	135	PRO	0	-0.050	-0.035	18.717	0.477	0.477	0.000	0.000	0.000	0.000
134	A	136	GLN	0	-0.031	-0.039	13.518	0.839	0.839	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.887	0.953	13.747	-14.105	-14.105	0.000	0.000	0.000	0.000
136	A	138	ARG	1	0.799	0.904	14.995	-15.084	-15.084	0.000	0.000	0.000	0.000
137	A	139	LEU	0	0.029	0.030	17.328	-0.226	-0.226	0.000	0.000	0.000	0.000
138	A	140	VAL	0	-0.002	-0.013	19.633	-0.230	-0.230	0.000	0.000	0.000	0.000
139	A	141	THR	0	-0.041	-0.005	23.419	-0.103	-0.103	0.000	0.000	0.000	0.000
140	A	142	TYR	0	-0.010	-0.043	26.297	-0.109	-0.109	0.000	0.000	0.000	0.000
141	A	143	LYS	1	0.864	0.947	30.020	-8.021	-8.021	0.000	0.000	0.000	0.000
142	A	144	GLY	0	-0.065	-0.027	30.153	-0.135	-0.135	0.000	0.000	0.000	0.000
143	A	145	GLU	-1	-0.945	-0.958	28.822	9.920	9.920	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.917	-0.958	21.890	12.363	12.363	0.000	0.000	0.000	0.000
145	A	147	LEU	0	0.006	-0.006	24.604	-0.226	-0.226	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.892	0.942	21.718	-10.902	-10.902	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.040	-0.016	22.571	-0.401	-0.401	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.030	0.016	21.342	0.622	0.622	0.000	0.000	0.000	0.000
149	A	151	PRO	0	0.060	0.015	17.635	-0.344	-0.344	0.000	0.000	0.000	0.000
150	A	152	LYS	1	0.884	0.933	19.409	-13.779	-13.779	0.000	0.000	0.000	0.000
151	A	153	GLU	-1	-0.810	-0.876	23.088	10.538	10.538	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.002	0.001	20.816	-0.258	-0.258	0.000	0.000	0.000	0.000
153	A	155	ASP	-1	-0.809	-0.903	20.291	13.369	13.369	0.000	0.000	0.000	0.000
154	A	156	ILE	0	-0.021	-0.010	23.361	-0.383	-0.383	0.000	0.000	0.000	0.000
155	A	157	LEU	0	0.007	0.004	26.431	-0.349	-0.349	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.029	-0.001	24.245	-0.257	-0.257	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.072	-0.021	26.280	-0.186	-0.186	0.000	0.000	0.000	0.000
158	A	160	LEU	0	-0.017	-0.023	28.147	-0.307	-0.307	0.000	0.000	0.000	0.000
159	A	161	ILE	0	0.008	0.006	28.477	-0.259	-0.259	0.000	0.000	0.000	0.000
160	A	162	ARG	1	0.935	0.972	22.719	-11.617	-11.617	0.000	0.000	0.000	0.000
161	A	163	GLN	0	-0.038	-0.009	30.207	-0.379	-0.379	0.000	0.000	0.000	0.000
162	A	164	PRO	0	0.062	0.038	33.611	-0.149	-0.149	0.000	0.000	0.000	0.000
163	A	165	GLY	0	-0.028	-0.007	35.689	-0.132	-0.132	0.000	0.000	0.000	0.000
164	A	166	ARG	1	0.807	0.898	33.559	-8.699	-8.699	0.000	0.000	0.000	0.000
165	A	167	VAL	0	0.000	0.000	36.788	0.104	0.104	0.000	0.000	0.000	0.000
166	A	168	TYR	0	-0.014	-0.008	31.378	-0.068	-0.068	0.000	0.000	0.000	0.000
167	A	169	SER	0	-0.017	-0.041	35.886	-0.055	-0.055	0.000	0.000	0.000	0.000
168	A	170	ARG	1	0.895	0.913	34.956	-7.553	-7.553	0.000	0.000	0.000	0.000
169	A	171	GLN	0	-0.029	-0.028	33.655	0.235	0.235	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.733	-0.823	32.850	8.391	8.391	0.000	0.000	0.000	0.000
171	A	173	ILE	0	-0.015	-0.003	29.637	0.311	0.311	0.000	0.000	0.000	0.000
172	A	174	GLY	0	-0.002	-0.008	28.886	0.369	0.369	0.000	0.000	0.000	0.000
173	A	175	GLN	0	-0.002	-0.002	28.052	0.264	0.264	0.000	0.000	0.000	0.000
174	A	176	GLU	-1	-0.939	-0.966	25.794	11.120	11.120	0.000	0.000	0.000	0.000
175	A	177	ILE	0	-0.034	-0.016	24.192	0.495	0.495	0.000	0.000	0.000	0.000
176	A	178	TRP	0	0.008	-0.012	23.334	0.344	0.344	0.000	0.000	0.000	0.000
177	A	179	GLN	0	-0.023	-0.007	20.786	0.804	0.804	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.025	0.017	24.909	0.187	0.187	0.000	0.000	0.000	0.000
179	A	181	ARG	1	0.794	0.901	22.153	-12.711	-12.711	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.009	0.019	26.152	-0.086	-0.086	0.000	0.000	0.000	0.000
181	A	183	PRO	0	-0.003	0.006	28.841	-0.221	-0.221	0.000	0.000	0.000	0.000
182	A	184	GLU	-1	-0.856	-0.930	32.311	8.319	8.319	0.000	0.000	0.000	0.000
183	A	185	GLY	0	-0.015	-0.010	34.990	-0.104	-0.104	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.022	0.007	33.338	-0.105	-0.105	0.000	0.000	0.000	0.000
185	A	187	ASN	0	0.029	-0.004	35.548	-0.129	-0.129	0.000	0.000	0.000	0.000
186	A	188	VAL	0	0.036	0.027	28.806	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	189	VAL	0	0.042	0.022	30.852	0.146	0.146	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.835	-0.902	32.123	8.060	8.060	0.000	0.000	0.000	0.000
189	A	191	VAL	0	0.010	0.000	31.432	-0.075	-0.075	0.000	0.000	0.000	0.000
190	A	192	HIS	0	0.002	0.009	26.562	0.356	0.356	0.000	0.000	0.000	0.000
191	A	193	MET	0	0.000	-0.002	30.527	0.107	0.107	0.000	0.000	0.000	0.000
192	A	194	ALA	0	-0.087	-0.049	33.033	-0.146	-0.146	0.000	0.000	0.000	0.000
193	A	195	ASN	0	-0.012	-0.016	29.953	-0.106	-0.106	0.000	0.000	0.000	0.000
194	A	196	LEU	0	0.019	0.019	28.231	0.032	0.032	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.930	0.954	31.204	-8.113	-8.113	0.000	0.000	0.000	0.000
196	A	198	ALA	0	-0.017	-0.002	33.461	-0.127	-0.127	0.000	0.000	0.000	0.000
197	A	199	LYS	1	0.817	0.896	26.032	-10.862	-10.862	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.008	0.009	28.984	0.089	0.089	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.922	0.954	32.957	-7.531	-7.531	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.760	-0.808	36.678	7.879	7.879	0.000	0.000	0.000	0.000
201	A	203	LEU	0	-0.040	-0.032	38.871	-0.133	-0.133	0.000	0.000	0.000	0.000
202	A	204	ASP	-1	-0.897	-0.945	41.641	6.394	6.394	0.000	0.000	0.000	0.000
203	A	205	GLY	0	-0.037	-0.011	44.914	0.011	0.011	0.000	0.000	0.000	0.000
204	A	206	TYR	0	-0.040	-0.044	40.298	0.075	0.075	0.000	0.000	0.000	0.000
205	A	207	GLY	0	0.015	-0.003	45.788	-0.173	-0.173	0.000	0.000	0.000	0.000
206	A	208	LEU	0	-0.032	-0.027	45.831	0.134	0.134	0.000	0.000	0.000	0.000
207	A	209	LEU	0	-0.025	-0.035	45.648	0.103	0.103	0.000	0.000	0.000	0.000
208	A	210	ARG	1	0.923	0.975	39.702	-7.119	-7.119	0.000	0.000	0.000	0.000
209	A	211	THR	0	0.055	0.039	42.620	0.089	0.089	0.000	0.000	0.000	0.000
210	A	212	VAL	0	0.016	0.028	37.065	0.115	0.115	0.000	0.000	0.000	0.000

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