FMO DATABASE

FMODB ID: 9GVY2

Calculation Name: 3NRO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NRO

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Y889

Base Structure: X-ray

Registration Date: 2023-06-19

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	235
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2816640.949212
FMO2-HF: Nuclear repulsion	2724973.318832
FMO2-HF: Total energy	-91667.63038
FMO2-MP2: Total energy	-91932.558137

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:68:GLU)

Summations of interaction energy for fragment #1(A:68: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.
-107.114	-119.857	48.758	-20.925	-15.09	0.146

Interaction energy analysis for fragmet #1(A:68:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.727 / q_NPA : -0.838

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	70	LYS	1	0.834	0.904	2.009	-120.031	-115.656	6.346	-5.563	-5.158	0.051
4	A	71	LYS	1	0.822	0.916	4.404	-32.870	-32.660	-0.001	-0.019	-0.189	0.000
5	A	72	PRO	0	0.022	0.035	5.824	1.646	1.646	0.000	0.000	0.000	0.000
6	A	73	PHE	0	-0.036	0.001	6.300	0.212	0.212	0.000	0.000	0.000	0.000
7	A	74	SER	0	0.031	-0.009	8.449	-0.855	-0.855	0.000	0.000	0.000	0.000
8	A	75	VAL	0	-0.014	-0.011	10.928	0.775	0.775	0.000	0.000	0.000	0.000
9	A	76	LEU	0	0.013	0.019	13.361	-0.723	-0.723	0.000	0.000	0.000	0.000
10	A	77	LEU	0	0.003	0.002	15.904	0.153	0.153	0.000	0.000	0.000	0.000
11	A	78	MET	0	-0.029	-0.007	18.978	-0.882	-0.882	0.000	0.000	0.000	0.000
12	A	79	GLY	0	0.033	0.015	22.389	0.219	0.219	0.000	0.000	0.000	0.000
13	A	80	SER	0	-0.073	-0.061	25.633	-0.516	-0.516	0.000	0.000	0.000	0.000
14	A	89	GLY	0	0.045	0.029	31.170	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	90	ARG	1	0.854	0.895	29.876	-8.811	-8.811	0.000	0.000	0.000	0.000
16	A	91	ALA	0	0.004	0.031	25.574	0.193	0.193	0.000	0.000	0.000	0.000
17	A	92	ASP	-1	-0.794	-0.885	27.635	9.094	9.094	0.000	0.000	0.000	0.000
18	A	93	THR	0	-0.042	-0.035	25.128	-0.236	-0.236	0.000	0.000	0.000	0.000
19	A	94	ILE	0	0.023	0.018	22.645	0.291	0.291	0.000	0.000	0.000	0.000
20	A	95	ILE	0	0.023	0.021	20.025	-0.263	-0.263	0.000	0.000	0.000	0.000
21	A	96	LEU	0	0.014	0.028	16.219	0.634	0.634	0.000	0.000	0.000	0.000
22	A	97	ALA	0	0.004	-0.003	15.585	-0.375	-0.375	0.000	0.000	0.000	0.000
23	A	98	THR	0	-0.010	-0.010	12.803	0.602	0.602	0.000	0.000	0.000	0.000
24	A	99	ALA	0	0.011	0.010	10.082	-0.580	-0.580	0.000	0.000	0.000	0.000
25	A	100	ASN	0	0.000	-0.011	9.856	2.537	2.537	0.000	0.000	0.000	0.000
26	A	101	LYS	1	0.910	0.946	8.712	-29.242	-29.242	0.000	0.000	0.000	0.000
27	A	102	GLN	0	-0.057	-0.042	8.785	-1.549	-1.549	0.000	0.000	0.000	0.000
28	A	103	GLN	0	-0.014	-0.021	13.268	-0.992	-0.992	0.000	0.000	0.000	0.000
29	A	104	ASN	0	-0.005	0.022	13.648	0.943	0.943	0.000	0.000	0.000	0.000
30	A	105	ALA	0	0.011	0.004	14.474	-0.862	-0.862	0.000	0.000	0.000	0.000
31	A	106	VAL	0	-0.005	-0.011	13.756	1.414	1.414	0.000	0.000	0.000	0.000
32	A	107	GLU	-1	-0.746	-0.848	16.022	12.455	12.455	0.000	0.000	0.000	0.000
33	A	108	MET	0	-0.027	-0.024	17.410	0.766	0.766	0.000	0.000	0.000	0.000
34	A	109	VAL	0	0.001	0.003	19.535	-0.622	-0.622	0.000	0.000	0.000	0.000
35	A	110	SER	0	-0.020	-0.026	22.183	0.316	0.316	0.000	0.000	0.000	0.000
36	A	111	ILE	0	0.021	-0.004	23.189	-0.284	-0.284	0.000	0.000	0.000	0.000
37	A	112	PRO	0	0.040	0.030	26.156	-0.052	-0.052	0.000	0.000	0.000	0.000
38	A	113	ARG	1	0.847	0.939	29.181	-9.198	-9.198	0.000	0.000	0.000	0.000
39	A	114	ASP	-1	-0.822	-0.907	30.179	8.535	8.535	0.000	0.000	0.000	0.000
40	A	115	THR	0	-0.046	-0.041	28.989	-0.237	-0.237	0.000	0.000	0.000	0.000
41	A	116	LYS	1	0.807	0.889	31.214	-7.591	-7.591	0.000	0.000	0.000	0.000
42	A	117	VAL	0	-0.049	-0.021	27.736	0.151	0.151	0.000	0.000	0.000	0.000
43	A	118	ASP	-1	-0.853	-0.920	31.061	8.768	8.768	0.000	0.000	0.000	0.000
44	A	119	TYR	0	-0.032	-0.017	28.357	0.498	0.498	0.000	0.000	0.000	0.000
45	A	120	GLY	0	0.087	0.055	31.594	-0.058	-0.058	0.000	0.000	0.000	0.000
46	A	121	ASN	0	-0.066	-0.043	34.066	0.034	0.034	0.000	0.000	0.000	0.000
47	A	122	GLY	0	0.001	-0.010	37.291	-0.228	-0.228	0.000	0.000	0.000	0.000
48	A	123	ASP	-1	-0.881	-0.911	33.596	8.367	8.367	0.000	0.000	0.000	0.000
49	A	124	ILE	0	-0.015	-0.014	34.893	0.153	0.153	0.000	0.000	0.000	0.000
50	A	125	GLY	0	0.047	0.025	33.468	-0.158	-0.158	0.000	0.000	0.000	0.000
51	A	126	LYS	1	0.817	0.893	32.266	-8.339	-8.339	0.000	0.000	0.000	0.000
52	A	127	ILE	0	0.012	-0.009	25.686	0.045	0.045	0.000	0.000	0.000	0.000
53	A	128	ASN	0	-0.043	-0.023	28.254	0.051	0.051	0.000	0.000	0.000	0.000
54	A	129	ALA	0	0.010	-0.001	29.757	0.097	0.097	0.000	0.000	0.000	0.000
55	A	130	SER	0	0.022	0.037	32.244	-0.103	-0.103	0.000	0.000	0.000	0.000
56	A	131	TYR	0	-0.004	-0.003	27.412	0.103	0.103	0.000	0.000	0.000	0.000
57	A	132	SER	0	-0.008	-0.001	25.406	-0.121	-0.121	0.000	0.000	0.000	0.000
58	A	133	ASN	0	-0.075	-0.061	27.127	0.110	0.110	0.000	0.000	0.000	0.000
59	A	134	GLY	0	-0.007	-0.010	27.948	-0.294	-0.294	0.000	0.000	0.000	0.000
60	A	135	GLY	0	-0.010	0.018	24.562	0.230	0.230	0.000	0.000	0.000	0.000
61	A	136	PRO	0	0.035	-0.003	20.742	-0.110	-0.110	0.000	0.000	0.000	0.000
62	A	137	SER	0	0.025	0.014	20.175	0.139	0.139	0.000	0.000	0.000	0.000
63	A	138	GLY	0	0.047	0.032	21.203	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	139	THR	0	0.015	-0.014	22.444	-0.368	-0.368	0.000	0.000	0.000	0.000
65	A	140	VAL	0	-0.022	-0.004	17.431	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	141	SER	0	0.034	0.002	20.455	-0.065	-0.065	0.000	0.000	0.000	0.000
67	A	142	ALA	0	-0.027	-0.001	22.553	-0.308	-0.308	0.000	0.000	0.000	0.000
68	A	143	VAL	0	-0.016	-0.019	20.323	-0.232	-0.232	0.000	0.000	0.000	0.000
69	A	144	GLU	-1	-0.869	-0.927	18.532	13.516	13.516	0.000	0.000	0.000	0.000
70	A	145	LYS	1	0.782	0.871	21.649	-10.060	-10.060	0.000	0.000	0.000	0.000
71	A	146	LEU	0	-0.044	-0.010	24.809	-0.373	-0.373	0.000	0.000	0.000	0.000
72	A	147	MET	0	-0.035	-0.028	21.573	0.000	0.000	0.000	0.000	0.000	0.000
73	A	148	PRO	0	0.036	0.020	21.247	0.544	0.544	0.000	0.000	0.000	0.000
74	A	149	GLY	0	-0.034	-0.010	20.542	0.107	0.107	0.000	0.000	0.000	0.000
75	A	150	VAL	0	-0.042	-0.023	16.706	0.560	0.560	0.000	0.000	0.000	0.000
76	A	151	PRO	0	0.029	0.033	13.206	-0.303	-0.303	0.000	0.000	0.000	0.000
77	A	152	VAL	0	0.011	0.013	13.926	0.480	0.480	0.000	0.000	0.000	0.000
78	A	153	ASP	-1	-0.820	-0.894	8.511	23.681	23.681	0.000	0.000	0.000	0.000
79	A	154	TYR	0	-0.059	-0.043	6.372	1.080	1.080	0.000	0.000	0.000	0.000
80	A	155	PHE	0	0.046	0.012	11.950	-0.941	-0.941	0.000	0.000	0.000	0.000
81	A	156	ILE	0	-0.011	0.004	14.285	0.517	0.517	0.000	0.000	0.000	0.000
82	A	157	SER	0	-0.016	-0.003	17.523	-0.434	-0.434	0.000	0.000	0.000	0.000
83	A	158	ILE	0	0.018	0.022	21.343	0.072	0.072	0.000	0.000	0.000	0.000
84	A	159	ASN	0	0.024	0.011	23.956	-0.152	-0.152	0.000	0.000	0.000	0.000
85	A	160	MET	0	0.014	-0.016	27.438	0.293	0.293	0.000	0.000	0.000	0.000
86	A	161	GLU	-1	-0.816	-0.873	29.914	9.305	9.305	0.000	0.000	0.000	0.000
87	A	162	GLY	0	0.055	0.008	26.100	0.144	0.144	0.000	0.000	0.000	0.000
88	A	163	PHE	0	-0.055	-0.021	25.162	0.494	0.494	0.000	0.000	0.000	0.000
89	A	164	LYS	1	0.837	0.904	26.172	-9.175	-9.175	0.000	0.000	0.000	0.000
90	A	165	ASP	-1	-0.826	-0.926	26.601	10.951	10.951	0.000	0.000	0.000	0.000
91	A	166	LEU	0	-0.055	-0.024	19.687	0.321	0.321	0.000	0.000	0.000	0.000
92	A	167	VAL	0	-0.012	0.002	23.199	0.404	0.404	0.000	0.000	0.000	0.000
93	A	168	ASP	-1	-0.803	-0.908	25.258	10.533	10.533	0.000	0.000	0.000	0.000
94	A	169	ALA	0	-0.052	-0.018	23.784	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	170	VAL	0	-0.044	-0.004	19.628	0.317	0.317	0.000	0.000	0.000	0.000
96	A	171	GLY	0	-0.004	-0.007	22.403	0.183	0.183	0.000	0.000	0.000	0.000
97	A	172	GLY	0	0.002	0.006	25.602	-0.136	-0.136	0.000	0.000	0.000	0.000
98	A	173	ILE	0	-0.032	0.000	22.453	0.676	0.676	0.000	0.000	0.000	0.000
99	A	174	THR	0	-0.018	-0.007	24.522	-0.712	-0.712	0.000	0.000	0.000	0.000
100	A	175	VAL	0	0.026	0.020	25.418	0.553	0.553	0.000	0.000	0.000	0.000
101	A	176	TYR	0	-0.021	-0.011	27.767	-0.448	-0.448	0.000	0.000	0.000	0.000
102	A	177	ASN	0	0.039	0.028	29.712	0.068	0.068	0.000	0.000	0.000	0.000
103	A	178	ASP	-1	-0.818	-0.914	32.735	9.153	9.153	0.000	0.000	0.000	0.000
104	A	179	ILE	0	-0.029	-0.002	34.554	-0.371	-0.371	0.000	0.000	0.000	0.000
105	A	180	ASP	-1	-0.866	-0.938	37.476	7.773	7.773	0.000	0.000	0.000	0.000
106	A	181	LEU	0	-0.055	-0.011	35.829	-0.217	-0.217	0.000	0.000	0.000	0.000
107	A	182	THR	0	0.038	0.011	39.785	0.029	0.029	0.000	0.000	0.000	0.000
108	A	183	GLU	-1	-0.915	-0.971	42.470	7.315	7.315	0.000	0.000	0.000	0.000
109	A	184	VAL	0	-0.089	-0.032	43.399	-0.131	-0.131	0.000	0.000	0.000	0.000
110	A	185	ASN	0	-0.057	-0.052	39.726	0.031	0.031	0.000	0.000	0.000	0.000
111	A	186	SER	0	0.022	0.011	38.531	-0.028	-0.028	0.000	0.000	0.000	0.000
112	A	187	LYS	1	0.869	0.937	36.905	-8.492	-8.492	0.000	0.000	0.000	0.000
113	A	188	PHE	0	-0.050	-0.025	35.349	0.253	0.253	0.000	0.000	0.000	0.000
114	A	189	VAL	0	0.043	0.020	37.559	-0.020	-0.020	0.000	0.000	0.000	0.000
115	A	190	LYS	1	0.852	0.929	36.566	-7.808	-7.808	0.000	0.000	0.000	0.000
116	A	191	GLY	0	0.000	-0.002	34.247	-0.139	-0.139	0.000	0.000	0.000	0.000
117	A	192	ASN	0	-0.040	-0.033	28.882	0.406	0.406	0.000	0.000	0.000	0.000
118	A	193	ILE	0	0.015	0.020	31.171	-0.262	-0.262	0.000	0.000	0.000	0.000
119	A	194	THR	0	-0.057	-0.043	28.126	0.299	0.299	0.000	0.000	0.000	0.000
120	A	195	LEU	0	-0.026	0.004	29.390	-0.395	-0.395	0.000	0.000	0.000	0.000
121	A	196	ASN	0	0.029	0.002	29.170	0.413	0.413	0.000	0.000	0.000	0.000
122	A	197	GLY	0	0.044	0.005	29.087	0.053	0.053	0.000	0.000	0.000	0.000
123	A	198	THR	0	-0.014	-0.025	30.009	-0.048	-0.048	0.000	0.000	0.000	0.000
124	A	199	GLU	-1	-0.822	-0.905	32.916	9.009	9.009	0.000	0.000	0.000	0.000
125	A	200	ALA	0	0.024	0.017	28.375	-0.077	-0.077	0.000	0.000	0.000	0.000
126	A	201	LEU	0	-0.018	-0.005	30.496	0.006	0.006	0.000	0.000	0.000	0.000
127	A	202	GLN	0	-0.030	-0.026	31.657	-0.055	-0.055	0.000	0.000	0.000	0.000
128	A	203	TYR	0	-0.029	-0.038	29.682	-0.266	-0.266	0.000	0.000	0.000	0.000
129	A	204	VAL	0	0.009	0.006	27.790	-0.083	-0.083	0.000	0.000	0.000	0.000
130	A	205	ARG	1	0.876	0.931	31.020	-9.001	-9.001	0.000	0.000	0.000	0.000
131	A	206	ILE	0	-0.022	0.022	34.036	-0.231	-0.231	0.000	0.000	0.000	0.000
132	A	207	ARG	1	0.822	0.888	35.626	-8.005	-8.005	0.000	0.000	0.000	0.000
133	A	208	HIS	0	0.013	0.001	38.015	0.125	0.125	0.000	0.000	0.000	0.000
134	A	209	GLU	-1	-0.779	-0.886	40.343	7.801	7.801	0.000	0.000	0.000	0.000
135	A	210	ASP	-1	-0.695	-0.819	35.425	8.843	8.843	0.000	0.000	0.000	0.000
136	A	211	PRO	0	-0.006	0.001	39.057	0.005	0.005	0.000	0.000	0.000	0.000
137	A	212	ARG	1	0.764	0.855	32.373	-9.450	-9.450	0.000	0.000	0.000	0.000
138	A	213	GLY	0	0.001	0.003	36.541	0.134	0.134	0.000	0.000	0.000	0.000
139	A	214	ASP	-1	-0.782	-0.878	34.260	8.754	8.754	0.000	0.000	0.000	0.000
140	A	215	PHE	0	0.022	0.016	30.292	0.280	0.280	0.000	0.000	0.000	0.000
141	A	216	GLY	0	0.042	0.017	31.625	0.311	0.311	0.000	0.000	0.000	0.000
142	A	217	ARG	1	0.787	0.872	31.478	-8.930	-8.930	0.000	0.000	0.000	0.000
143	A	218	GLN	0	-0.040	-0.025	25.672	0.691	0.691	0.000	0.000	0.000	0.000
144	A	219	ASP	-1	-0.836	-0.892	27.025	11.233	11.233	0.000	0.000	0.000	0.000
145	A	220	ARG	1	0.823	0.891	27.407	-8.907	-8.907	0.000	0.000	0.000	0.000
146	A	221	GLN	0	-0.014	-0.008	24.631	0.314	0.314	0.000	0.000	0.000	0.000
147	A	222	ARG	1	0.839	0.908	22.279	-11.722	-11.722	0.000	0.000	0.000	0.000
148	A	223	ASP	-1	-0.816	-0.885	23.094	11.836	11.836	0.000	0.000	0.000	0.000
149	A	224	VAL	0	0.001	-0.004	24.212	0.443	0.443	0.000	0.000	0.000	0.000
150	A	225	ILE	0	-0.019	-0.002	18.885	0.512	0.512	0.000	0.000	0.000	0.000
151	A	226	ILE	0	-0.001	-0.009	18.330	0.989	0.989	0.000	0.000	0.000	0.000
152	A	227	GLY	0	0.041	0.016	19.829	0.543	0.543	0.000	0.000	0.000	0.000
153	A	228	ILE	0	-0.033	-0.025	18.743	0.212	0.212	0.000	0.000	0.000	0.000
154	A	229	ALA	0	-0.009	-0.003	15.613	0.697	0.697	0.000	0.000	0.000	0.000
155	A	230	ASN	0	-0.077	-0.043	15.457	1.951	1.951	0.000	0.000	0.000	0.000
156	A	231	LYS	1	0.784	0.898	17.368	-13.922	-13.922	0.000	0.000	0.000	0.000
157	A	232	VAL	0	-0.036	-0.003	12.105	0.264	0.264	0.000	0.000	0.000	0.000
158	A	243	SER	0	0.031	0.017	14.238	0.349	0.349	0.000	0.000	0.000	0.000
159	A	244	ILE	0	-0.020	-0.016	12.686	-0.989	-0.989	0.000	0.000	0.000	0.000
160	A	245	MET	0	0.026	0.017	15.996	-0.436	-0.436	0.000	0.000	0.000	0.000
161	A	246	LYS	1	0.852	0.916	16.717	-16.324	-16.324	0.000	0.000	0.000	0.000
162	A	247	ALA	0	0.035	0.032	21.507	-0.304	-0.304	0.000	0.000	0.000	0.000
163	A	248	VAL	0	-0.021	0.008	22.903	-0.418	-0.418	0.000	0.000	0.000	0.000
164	A	249	GLY	0	0.039	0.005	24.021	0.393	0.393	0.000	0.000	0.000	0.000
165	A	250	ASP	-1	-0.876	-0.945	24.397	11.153	11.153	0.000	0.000	0.000	0.000
166	A	251	ASN	0	-0.059	0.000	26.064	-0.186	-0.186	0.000	0.000	0.000	0.000
167	A	252	PHE	0	-0.013	-0.027	17.367	0.344	0.344	0.000	0.000	0.000	0.000
168	A	253	GLN	0	-0.008	0.010	18.930	-0.376	-0.376	0.000	0.000	0.000	0.000
169	A	254	THR	0	-0.034	-0.041	14.746	0.611	0.611	0.000	0.000	0.000	0.000
170	A	255	ASN	0	0.033	0.013	11.871	-0.809	-0.809	0.000	0.000	0.000	0.000
171	A	256	MET	0	-0.019	0.001	10.420	0.688	0.688	0.000	0.000	0.000	0.000
172	A	257	THR	0	-0.006	-0.007	8.824	-1.967	-1.967	0.000	0.000	0.000	0.000
173	A	258	LEU	0	0.002	-0.008	10.353	1.743	1.743	0.000	0.000	0.000	0.000
174	A	259	THR	0	-0.019	-0.014	8.193	-0.434	-0.434	0.000	0.000	0.000	0.000
175	A	260	ASP	-1	-0.835	-0.900	5.488	31.704	31.704	0.000	0.000	0.000	0.000
176	A	261	ILE	0	0.065	0.017	6.467	4.469	4.469	0.000	0.000	0.000	0.000
177	A	262	THR	0	0.002	-0.011	7.007	0.132	0.132	0.000	0.000	0.000	0.000
178	A	263	SER	0	-0.043	-0.034	1.578	-16.854	-28.422	26.376	-9.808	-5.000	0.036
179	A	264	MET	0	-0.024	-0.018	3.951	1.125	1.284	0.000	-0.012	-0.147	0.001
180	A	265	ALA	0	0.027	0.023	6.548	-3.974	-3.974	0.000	0.000	0.000	0.000
181	A	266	ALA	0	-0.028	-0.004	5.174	-2.711	-2.717	-0.001	-0.001	0.007	0.000
182	A	267	ASN	0	-0.060	-0.050	1.776	-26.872	-33.084	16.036	-5.462	-4.362	0.058
183	A	268	TYR	0	-0.067	-0.046	3.634	-3.389	-3.090	0.002	-0.060	-0.241	0.000
184	A	269	SER	0	0.054	0.023	8.288	-1.419	-1.419	0.000	0.000	0.000	0.000
185	A	270	SER	0	-0.028	-0.032	11.761	-1.283	-1.283	0.000	0.000	0.000	0.000
186	A	271	VAL	0	-0.007	0.005	13.766	-1.250	-1.250	0.000	0.000	0.000	0.000
187	A	272	LEU	0	-0.018	0.013	15.689	-1.213	-1.213	0.000	0.000	0.000	0.000
188	A	273	LYS	1	0.846	0.892	17.881	-14.508	-14.508	0.000	0.000	0.000	0.000
189	A	274	ASN	0	-0.044	-0.033	18.447	-0.541	-0.541	0.000	0.000	0.000	0.000
190	A	275	VAL	0	0.048	0.053	17.474	0.395	0.395	0.000	0.000	0.000	0.000
191	A	276	ASP	-1	-0.850	-0.917	19.721	12.350	12.350	0.000	0.000	0.000	0.000
192	A	277	SER	0	0.007	-0.005	21.306	0.339	0.339	0.000	0.000	0.000	0.000
193	A	278	GLN	0	-0.013	0.003	23.674	-0.269	-0.269	0.000	0.000	0.000	0.000
194	A	279	GLU	-1	-0.840	-0.893	25.355	10.604	10.604	0.000	0.000	0.000	0.000
195	A	280	LEU	0	-0.045	-0.012	26.729	-0.182	-0.182	0.000	0.000	0.000	0.000
196	A	281	LYS	1	0.889	0.919	28.368	-9.794	-9.794	0.000	0.000	0.000	0.000
197	A	282	GLY	0	0.027	-0.004	31.898	0.145	0.145	0.000	0.000	0.000	0.000
198	A	283	GLU	-1	-0.972	-0.968	34.570	7.178	7.178	0.000	0.000	0.000	0.000
199	A	284	GLY	0	-0.016	-0.006	37.508	0.120	0.120	0.000	0.000	0.000	0.000
200	A	285	GLU	-1	-0.792	-0.895	38.761	7.380	7.380	0.000	0.000	0.000	0.000
201	A	286	MET	0	-0.034	-0.016	40.904	0.138	0.138	0.000	0.000	0.000	0.000
202	A	287	ILE	0	-0.005	-0.001	39.152	-0.060	-0.060	0.000	0.000	0.000	0.000
203	A	288	TYR	0	-0.022	-0.015	43.384	0.055	0.055	0.000	0.000	0.000	0.000
204	A	289	SER	0	-0.025	-0.018	43.225	0.156	0.156	0.000	0.000	0.000	0.000
205	A	290	GLU	-1	-0.787	-0.890	45.158	5.991	5.991	0.000	0.000	0.000	0.000
206	A	291	SER	0	-0.101	-0.048	43.548	-0.025	-0.025	0.000	0.000	0.000	0.000
207	A	292	TYR	0	-0.047	-0.027	40.924	0.038	0.038	0.000	0.000	0.000	0.000
208	A	293	GLY	0	0.004	0.021	47.128	-0.111	-0.111	0.000	0.000	0.000	0.000
209	A	294	PHE	0	-0.053	-0.035	45.678	-0.105	-0.105	0.000	0.000	0.000	0.000
210	A	295	ASP	-1	-0.867	-0.937	45.503	6.473	6.473	0.000	0.000	0.000	0.000
211	A	296	LEU	0	-0.049	-0.017	39.936	0.035	0.035	0.000	0.000	0.000	0.000
212	A	297	TYR	0	0.006	-0.006	36.885	-0.024	-0.024	0.000	0.000	0.000	0.000
213	A	298	TYR	0	-0.012	-0.015	35.500	0.274	0.274	0.000	0.000	0.000	0.000
214	A	299	PHE	0	-0.023	0.001	31.637	-0.163	-0.163	0.000	0.000	0.000	0.000
215	A	300	ALA	0	0.056	0.037	33.721	0.278	0.278	0.000	0.000	0.000	0.000
216	A	301	PRO	0	-0.014	-0.006	30.289	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	302	ASP	-1	-0.791	-0.886	32.411	8.519	8.519	0.000	0.000	0.000	0.000
218	A	303	LYS	1	0.951	0.960	31.535	-8.587	-8.587	0.000	0.000	0.000	0.000
219	A	304	THR	0	-0.023	-0.020	30.842	0.214	0.214	0.000	0.000	0.000	0.000
220	A	305	ASP	-1	-0.819	-0.905	29.299	10.348	10.348	0.000	0.000	0.000	0.000
221	A	306	LEU	0	0.016	0.012	26.097	0.378	0.378	0.000	0.000	0.000	0.000
222	A	307	GLU	-1	-0.880	-0.946	25.981	11.171	11.171	0.000	0.000	0.000	0.000
223	A	308	ARG	1	0.727	0.861	23.137	-11.717	-11.717	0.000	0.000	0.000	0.000
224	A	309	ILE	0	-0.007	-0.008	22.403	0.527	0.527	0.000	0.000	0.000	0.000
225	A	310	ILE	0	0.033	0.026	21.690	0.738	0.738	0.000	0.000	0.000	0.000
226	A	311	THR	0	-0.014	-0.020	20.898	0.717	0.717	0.000	0.000	0.000	0.000
227	A	312	MET	0	-0.110	-0.012	19.655	0.719	0.719	0.000	0.000	0.000	0.000
228	A	313	PHE	0	0.037	-0.011	17.152	0.640	0.640	0.000	0.000	0.000	0.000
229	A	314	LYS	1	0.922	0.964	16.268	-11.817	-11.817	0.000	0.000	0.000	0.000
230	A	315	LYS	1	0.924	0.957	16.746	-12.734	-12.734	0.000	0.000	0.000	0.000
231	A	316	SER	0	-0.009	0.008	15.250	0.725	0.725	0.000	0.000	0.000	0.000
232	A	317	LEU	0	-0.017	0.003	11.072	1.587	1.587	0.000	0.000	0.000	0.000
233	A	318	ASP	-1	-0.821	-0.920	12.211	19.227	19.227	0.000	0.000	0.000	0.000
234	A	319	ILE	0	-0.085	-0.011	14.807	-0.585	-0.585	0.000	0.000	0.000	0.000
235	A	320	THR	0	-0.094	-0.059	15.397	-1.343	-1.343	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:68:GLU)