FMO DATABASE

FMODB ID: LJ3L9

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2817878.655116
FMO2-HF: Nuclear repulsion	2726212.758302
FMO2-HF: Total energy	-91665.896814
FMO2-MP2: Total energy	-91930.985995

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.
-69.068	-73.248	33.063	-16.97	-11.913	0.118

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 : -0.753 / q_NPA : -0.852

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	0.849	0.914	3.045	-75.348	-71.023	0.013	-2.202	-2.136	0.010
4	A	71	LYS	1	0.881	0.955	3.498	-34.354	-33.987	0.001	-0.074	-0.294	0.000
5	A	72	PRO	0	0.013	0.021	5.140	1.615	1.713	-0.001	-0.001	-0.096	0.000
6	A	73	PHE	0	-0.029	0.000	5.814	0.245	0.245	0.000	0.000	0.000	0.000
7	A	74	SER	0	0.039	-0.018	8.284	-1.029	-1.029	0.000	0.000	0.000	0.000
8	A	75	VAL	0	-0.018	-0.012	10.913	0.928	0.928	0.000	0.000	0.000	0.000
9	A	76	LEU	0	0.015	0.015	13.046	-0.773	-0.773	0.000	0.000	0.000	0.000
10	A	77	LEU	0	-0.006	0.005	15.756	0.094	0.094	0.000	0.000	0.000	0.000
11	A	78	MET	0	-0.030	-0.017	18.711	-0.906	-0.906	0.000	0.000	0.000	0.000
12	A	79	GLY	0	0.033	0.024	22.048	0.238	0.238	0.000	0.000	0.000	0.000
13	A	80	SER	0	-0.063	-0.067	25.088	-0.556	-0.556	0.000	0.000	0.000	0.000
14	A	89	GLY	0	0.050	0.027	31.422	-0.049	-0.049	0.000	0.000	0.000	0.000
15	A	90	ARG	1	0.859	0.917	29.533	-8.869	-8.869	0.000	0.000	0.000	0.000
16	A	91	ALA	0	0.017	0.036	25.501	0.132	0.132	0.000	0.000	0.000	0.000
17	A	92	ASP	-1	-0.822	-0.903	27.544	9.146	9.146	0.000	0.000	0.000	0.000
18	A	93	THR	0	-0.098	-0.055	24.547	-0.188	-0.188	0.000	0.000	0.000	0.000
19	A	94	ILE	0	0.051	0.026	22.413	0.397	0.397	0.000	0.000	0.000	0.000
20	A	95	ILE	0	0.041	0.030	19.151	-0.229	-0.229	0.000	0.000	0.000	0.000
21	A	96	LEU	0	-0.006	0.015	15.809	0.650	0.650	0.000	0.000	0.000	0.000
22	A	97	ALA	0	0.009	-0.008	14.948	-0.333	-0.333	0.000	0.000	0.000	0.000
23	A	98	THR	0	0.005	0.003	11.986	0.728	0.728	0.000	0.000	0.000	0.000
24	A	99	ALA	0	-0.010	0.017	9.049	-0.676	-0.676	0.000	0.000	0.000	0.000
25	A	100	ASN	0	0.025	-0.006	9.061	2.236	2.236	0.000	0.000	0.000	0.000
26	A	101	LYS	1	0.925	0.948	7.726	-27.268	-27.268	0.000	0.000	0.000	0.000
27	A	102	GLN	0	-0.044	-0.028	7.964	-1.667	-1.667	0.000	0.000	0.000	0.000
28	A	103	GLN	0	-0.029	-0.019	11.857	-0.794	-0.794	0.000	0.000	0.000	0.000
29	A	104	ASN	0	-0.032	-0.004	12.622	0.801	0.801	0.000	0.000	0.000	0.000
30	A	105	ALA	0	0.036	0.007	13.227	-1.087	-1.087	0.000	0.000	0.000	0.000
31	A	106	VAL	0	-0.063	-0.040	12.878	1.299	1.299	0.000	0.000	0.000	0.000
32	A	107	GLU	-1	-0.883	-0.938	14.971	13.138	13.138	0.000	0.000	0.000	0.000
33	A	108	MET	0	-0.019	-0.024	16.573	0.665	0.665	0.000	0.000	0.000	0.000
34	A	109	VAL	0	-0.006	0.013	18.768	-0.633	-0.633	0.000	0.000	0.000	0.000
35	A	110	SER	0	-0.041	-0.038	21.590	0.400	0.400	0.000	0.000	0.000	0.000
36	A	111	ILE	0	0.021	-0.002	23.173	-0.377	-0.377	0.000	0.000	0.000	0.000
37	A	112	PRO	0	0.050	0.039	26.033	-0.045	-0.045	0.000	0.000	0.000	0.000
38	A	113	ARG	1	0.895	0.961	29.162	-9.090	-9.090	0.000	0.000	0.000	0.000
39	A	114	ASP	-1	-0.837	-0.930	30.147	8.564	8.564	0.000	0.000	0.000	0.000
40	A	115	THR	0	-0.032	-0.027	28.768	-0.218	-0.218	0.000	0.000	0.000	0.000
41	A	116	LYS	1	0.821	0.909	31.341	-7.736	-7.736	0.000	0.000	0.000	0.000
42	A	117	VAL	0	-0.019	-0.017	27.712	0.175	0.175	0.000	0.000	0.000	0.000
43	A	118	ASP	-1	-0.953	-0.969	30.853	8.475	8.475	0.000	0.000	0.000	0.000
44	A	119	TYR	0	-0.013	-0.017	28.595	0.412	0.412	0.000	0.000	0.000	0.000
45	A	120	GLY	0	0.108	0.065	31.777	-0.094	-0.094	0.000	0.000	0.000	0.000
46	A	121	ASN	0	-0.076	-0.035	34.405	0.068	0.068	0.000	0.000	0.000	0.000
47	A	122	GLY	0	0.018	-0.009	37.375	-0.233	-0.233	0.000	0.000	0.000	0.000
48	A	123	ASP	-1	-0.966	-0.968	34.272	8.317	8.317	0.000	0.000	0.000	0.000
49	A	124	ILE	0	0.004	-0.005	35.112	0.148	0.148	0.000	0.000	0.000	0.000
50	A	125	GLY	0	0.029	0.004	34.327	-0.142	-0.142	0.000	0.000	0.000	0.000
51	A	126	LYS	1	0.823	0.908	32.779	-8.254	-8.254	0.000	0.000	0.000	0.000
52	A	127	ILE	0	0.003	-0.010	25.986	0.083	0.083	0.000	0.000	0.000	0.000
53	A	128	ASN	0	-0.001	-0.003	28.445	0.016	0.016	0.000	0.000	0.000	0.000
54	A	129	ALA	0	-0.027	-0.024	29.794	0.093	0.093	0.000	0.000	0.000	0.000
55	A	130	SER	0	0.042	0.031	31.834	0.061	0.061	0.000	0.000	0.000	0.000
56	A	131	TYR	0	0.024	0.028	27.423	0.145	0.145	0.000	0.000	0.000	0.000
57	A	132	SER	0	-0.004	-0.003	26.017	0.102	0.102	0.000	0.000	0.000	0.000
58	A	133	ASN	0	-0.114	-0.062	26.986	-0.095	-0.095	0.000	0.000	0.000	0.000
59	A	134	GLY	0	0.037	0.011	28.095	-0.267	-0.267	0.000	0.000	0.000	0.000
60	A	135	GLY	0	-0.001	0.011	24.619	0.207	0.207	0.000	0.000	0.000	0.000
61	A	136	PRO	0	0.056	0.022	20.916	-0.056	-0.056	0.000	0.000	0.000	0.000
62	A	137	SER	0	0.026	0.011	19.986	0.115	0.115	0.000	0.000	0.000	0.000
63	A	138	GLY	0	0.014	0.010	21.008	0.008	0.008	0.000	0.000	0.000	0.000
64	A	139	THR	0	0.031	-0.013	22.323	-0.306	-0.306	0.000	0.000	0.000	0.000
65	A	140	VAL	0	-0.022	0.004	17.300	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	141	SER	0	0.068	0.044	20.368	-0.103	-0.103	0.000	0.000	0.000	0.000
67	A	142	ALA	0	-0.018	-0.010	22.695	-0.224	-0.224	0.000	0.000	0.000	0.000
68	A	143	VAL	0	-0.034	-0.035	19.999	-0.257	-0.257	0.000	0.000	0.000	0.000
69	A	144	GLU	-1	-0.894	-0.950	18.405	14.109	14.109	0.000	0.000	0.000	0.000
70	A	145	LYS	1	0.796	0.902	21.661	-10.373	-10.373	0.000	0.000	0.000	0.000
71	A	146	LEU	0	-0.043	-0.019	24.958	-0.288	-0.288	0.000	0.000	0.000	0.000
72	A	147	MET	0	-0.045	-0.037	21.623	-0.041	-0.041	0.000	0.000	0.000	0.000
73	A	148	PRO	0	0.001	0.004	21.427	0.482	0.482	0.000	0.000	0.000	0.000
74	A	149	GLY	0	-0.046	-0.015	20.645	0.312	0.312	0.000	0.000	0.000	0.000
75	A	150	VAL	0	-0.001	-0.005	16.261	0.566	0.566	0.000	0.000	0.000	0.000
76	A	151	PRO	0	0.038	0.050	13.264	-0.432	-0.432	0.000	0.000	0.000	0.000
77	A	152	VAL	0	0.025	0.012	13.974	0.802	0.802	0.000	0.000	0.000	0.000
78	A	153	ASP	-1	-0.862	-0.927	8.650	24.404	24.404	0.000	0.000	0.000	0.000
79	A	154	TYR	0	-0.049	-0.034	6.190	0.901	0.901	0.000	0.000	0.000	0.000
80	A	155	PHE	0	0.043	0.003	12.076	-1.053	-1.053	0.000	0.000	0.000	0.000
81	A	156	ILE	0	-0.022	0.003	13.940	0.357	0.357	0.000	0.000	0.000	0.000
82	A	157	SER	0	-0.012	-0.002	17.314	-0.489	-0.489	0.000	0.000	0.000	0.000
83	A	158	ILE	0	0.006	0.016	20.870	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	159	ASN	0	0.047	0.021	23.480	-0.061	-0.061	0.000	0.000	0.000	0.000
85	A	160	MET	0	-0.012	-0.029	27.025	0.256	0.256	0.000	0.000	0.000	0.000
86	A	161	GLU	-1	-0.816	-0.887	29.221	9.403	9.403	0.000	0.000	0.000	0.000
87	A	162	GLY	0	0.040	-0.007	25.793	0.118	0.118	0.000	0.000	0.000	0.000
88	A	163	PHE	0	-0.069	-0.024	24.338	0.437	0.437	0.000	0.000	0.000	0.000
89	A	164	LYS	1	0.859	0.919	25.692	-9.312	-9.312	0.000	0.000	0.000	0.000
90	A	165	ASP	-1	-0.838	-0.918	26.621	11.010	11.010	0.000	0.000	0.000	0.000
91	A	166	LEU	0	-0.071	-0.041	19.756	0.417	0.417	0.000	0.000	0.000	0.000
92	A	167	VAL	0	-0.026	-0.011	22.908	0.496	0.496	0.000	0.000	0.000	0.000
93	A	168	ASP	-1	-0.812	-0.904	25.333	10.593	10.593	0.000	0.000	0.000	0.000
94	A	169	ALA	0	-0.044	0.001	23.481	0.043	0.043	0.000	0.000	0.000	0.000
95	A	170	VAL	0	-0.043	-0.005	19.495	0.357	0.357	0.000	0.000	0.000	0.000
96	A	171	GLY	0	-0.009	-0.014	22.233	0.213	0.213	0.000	0.000	0.000	0.000
97	A	172	GLY	0	-0.014	-0.015	25.355	-0.080	-0.080	0.000	0.000	0.000	0.000
98	A	173	ILE	0	-0.044	0.009	22.966	0.686	0.686	0.000	0.000	0.000	0.000
99	A	174	THR	0	-0.022	-0.008	24.210	-0.553	-0.553	0.000	0.000	0.000	0.000
100	A	175	VAL	0	0.049	0.018	25.473	0.500	0.500	0.000	0.000	0.000	0.000
101	A	176	TYR	0	-0.017	-0.006	27.610	-0.503	-0.503	0.000	0.000	0.000	0.000
102	A	177	ASN	0	0.017	0.009	29.574	0.131	0.131	0.000	0.000	0.000	0.000
103	A	178	ASP	-1	-0.892	-0.947	31.907	9.205	9.205	0.000	0.000	0.000	0.000
104	A	179	ILE	0	-0.027	-0.006	33.679	-0.341	-0.341	0.000	0.000	0.000	0.000
105	A	180	ASP	-1	-0.926	-0.992	36.253	7.722	7.722	0.000	0.000	0.000	0.000
106	A	181	LEU	0	-0.057	-0.012	35.077	-0.161	-0.161	0.000	0.000	0.000	0.000
107	A	182	THR	0	0.068	0.021	39.062	0.061	0.061	0.000	0.000	0.000	0.000
108	A	183	GLU	-1	-0.901	-0.947	41.472	7.251	7.251	0.000	0.000	0.000	0.000
109	A	184	VAL	0	-0.107	-0.044	42.362	-0.121	-0.121	0.000	0.000	0.000	0.000
110	A	185	ASN	0	-0.061	-0.058	39.022	0.011	0.011	0.000	0.000	0.000	0.000
111	A	186	SER	0	0.030	0.013	38.321	-0.043	-0.043	0.000	0.000	0.000	0.000
112	A	187	LYS	1	0.881	0.963	36.864	-8.558	-8.558	0.000	0.000	0.000	0.000
113	A	188	PHE	0	-0.054	-0.049	35.186	0.215	0.215	0.000	0.000	0.000	0.000
114	A	189	VAL	0	0.030	0.018	37.472	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	190	LYS	1	0.968	0.993	36.524	-7.782	-7.782	0.000	0.000	0.000	0.000
116	A	191	GLY	0	-0.021	-0.012	33.922	-0.058	-0.058	0.000	0.000	0.000	0.000
117	A	192	ASN	0	-0.008	-0.024	29.094	0.389	0.389	0.000	0.000	0.000	0.000
118	A	193	ILE	0	-0.036	0.004	31.604	-0.216	-0.216	0.000	0.000	0.000	0.000
119	A	194	THR	0	-0.034	-0.034	28.128	0.230	0.230	0.000	0.000	0.000	0.000
120	A	195	LEU	0	-0.036	0.011	29.178	-0.374	-0.374	0.000	0.000	0.000	0.000
121	A	196	ASN	0	0.057	0.008	29.144	0.370	0.370	0.000	0.000	0.000	0.000
122	A	197	GLY	0	0.060	0.025	28.873	0.088	0.088	0.000	0.000	0.000	0.000
123	A	198	THR	0	-0.005	-0.022	29.815	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	199	GLU	-1	-0.870	-0.934	32.756	9.102	9.102	0.000	0.000	0.000	0.000
125	A	200	ALA	0	0.045	0.029	28.067	-0.105	-0.105	0.000	0.000	0.000	0.000
126	A	201	LEU	0	-0.036	-0.014	29.938	-0.041	-0.041	0.000	0.000	0.000	0.000
127	A	202	GLN	0	-0.036	-0.029	31.055	-0.047	-0.047	0.000	0.000	0.000	0.000
128	A	203	TYR	0	-0.022	-0.015	28.899	-0.316	-0.316	0.000	0.000	0.000	0.000
129	A	204	VAL	0	0.028	0.013	27.392	-0.154	-0.154	0.000	0.000	0.000	0.000
130	A	205	ARG	1	0.878	0.934	30.523	-9.111	-9.111	0.000	0.000	0.000	0.000
131	A	206	ILE	0	-0.025	0.023	33.353	-0.250	-0.250	0.000	0.000	0.000	0.000
132	A	207	ARG	1	0.915	0.932	35.044	-8.097	-8.097	0.000	0.000	0.000	0.000
133	A	208	HIS	0	0.009	0.005	37.578	0.146	0.146	0.000	0.000	0.000	0.000
134	A	209	GLU	-1	-0.813	-0.903	39.538	7.808	7.808	0.000	0.000	0.000	0.000
135	A	210	ASP	-1	-0.707	-0.829	34.644	8.791	8.791	0.000	0.000	0.000	0.000
136	A	211	PRO	0	0.023	0.017	38.283	0.007	0.007	0.000	0.000	0.000	0.000
137	A	212	ARG	1	0.772	0.879	31.905	-9.383	-9.383	0.000	0.000	0.000	0.000
138	A	213	GLY	0	-0.024	-0.019	36.232	0.106	0.106	0.000	0.000	0.000	0.000
139	A	214	ASP	-1	-0.846	-0.917	33.682	8.748	8.748	0.000	0.000	0.000	0.000
140	A	215	PHE	0	0.022	0.017	29.750	0.264	0.264	0.000	0.000	0.000	0.000
141	A	216	GLY	0	0.039	0.022	30.915	0.313	0.313	0.000	0.000	0.000	0.000
142	A	217	ARG	1	0.819	0.887	30.779	-8.950	-8.950	0.000	0.000	0.000	0.000
143	A	218	GLN	0	-0.032	-0.015	25.223	0.713	0.713	0.000	0.000	0.000	0.000
144	A	219	ASP	-1	-0.871	-0.917	26.369	11.012	11.012	0.000	0.000	0.000	0.000
145	A	220	ARG	1	0.847	0.910	26.676	-8.856	-8.856	0.000	0.000	0.000	0.000
146	A	221	GLN	0	-0.012	-0.015	24.185	0.406	0.406	0.000	0.000	0.000	0.000
147	A	222	ARG	1	0.894	0.952	21.643	-11.619	-11.619	0.000	0.000	0.000	0.000
148	A	223	ASP	-1	-0.837	-0.907	22.469	11.834	11.834	0.000	0.000	0.000	0.000
149	A	224	VAL	0	0.005	-0.016	23.608	0.427	0.427	0.000	0.000	0.000	0.000
150	A	225	ILE	0	-0.030	0.001	18.159	0.485	0.485	0.000	0.000	0.000	0.000
151	A	226	ILE	0	-0.014	-0.016	17.814	0.910	0.910	0.000	0.000	0.000	0.000
152	A	227	GLY	0	0.023	0.005	19.826	0.473	0.473	0.000	0.000	0.000	0.000
153	A	228	ILE	0	0.003	-0.010	18.778	0.134	0.134	0.000	0.000	0.000	0.000
154	A	229	ALA	0	0.016	0.000	15.322	0.689	0.689	0.000	0.000	0.000	0.000
155	A	230	ASN	0	-0.057	-0.027	15.838	1.898	1.898	0.000	0.000	0.000	0.000
156	A	231	LYS	1	0.775	0.892	17.652	-13.973	-13.973	0.000	0.000	0.000	0.000
157	A	232	VAL	0	-0.063	-0.009	12.358	0.455	0.455	0.000	0.000	0.000	0.000
158	A	243	SER	0	0.023	0.014	13.779	0.225	0.225	0.000	0.000	0.000	0.000
159	A	244	ILE	0	-0.029	-0.027	12.642	-1.028	-1.028	0.000	0.000	0.000	0.000
160	A	245	MET	0	0.033	0.022	15.877	-0.276	-0.276	0.000	0.000	0.000	0.000
161	A	246	LYS	1	0.848	0.920	16.361	-17.145	-17.145	0.000	0.000	0.000	0.000
162	A	247	ALA	0	0.028	0.035	21.415	-0.246	-0.246	0.000	0.000	0.000	0.000
163	A	248	VAL	0	0.015	0.019	22.910	-0.383	-0.383	0.000	0.000	0.000	0.000
164	A	249	GLY	0	0.060	-0.005	23.904	0.245	0.245	0.000	0.000	0.000	0.000
165	A	250	ASP	-1	-0.881	-0.929	23.733	11.395	11.395	0.000	0.000	0.000	0.000
166	A	251	ASN	0	-0.083	-0.024	25.874	-0.304	-0.304	0.000	0.000	0.000	0.000
167	A	252	PHE	0	0.025	-0.007	16.771	0.401	0.401	0.000	0.000	0.000	0.000
168	A	253	GLN	0	0.021	0.027	19.536	-0.504	-0.504	0.000	0.000	0.000	0.000
169	A	254	THR	0	-0.019	-0.030	14.434	0.649	0.649	0.000	0.000	0.000	0.000
170	A	255	ASN	0	0.026	0.018	12.001	-0.475	-0.475	0.000	0.000	0.000	0.000
171	A	256	MET	0	-0.033	-0.004	9.937	0.603	0.603	0.000	0.000	0.000	0.000
172	A	257	THR	0	-0.004	-0.014	8.792	-2.219	-2.219	0.000	0.000	0.000	0.000
173	A	258	LEU	0	0.061	0.020	9.663	2.007	2.007	0.000	0.000	0.000	0.000
174	A	259	THR	0	-0.034	-0.027	8.373	-0.132	-0.132	0.000	0.000	0.000	0.000
175	A	260	ASP	-1	-0.866	-0.923	5.394	34.219	34.219	0.000	0.000	0.000	0.000
176	A	261	ILE	0	0.046	0.019	6.367	3.129	3.129	0.000	0.000	0.000	0.000
177	A	262	THR	0	-0.010	-0.024	7.056	-0.156	-0.156	0.000	0.000	0.000	0.000
178	A	263	SER	0	-0.064	-0.043	1.550	-18.689	-31.952	28.575	-10.658	-4.654	0.059
179	A	264	MET	0	-0.019	-0.015	3.887	1.090	1.294	-0.001	-0.003	-0.200	0.001
180	A	265	ALA	0	0.003	0.014	6.336	-4.094	-4.094	0.000	0.000	0.000	0.000
181	A	266	ALA	0	-0.020	-0.005	4.628	-2.380	-2.326	-0.001	-0.004	-0.048	0.000
182	A	267	ASN	0	-0.045	-0.016	2.268	-34.294	-31.271	4.409	-3.597	-3.836	0.051
183	A	268	TYR	0	-0.058	-0.044	2.917	-5.348	-4.336	0.068	-0.431	-0.649	-0.003
184	A	269	SER	0	0.089	0.042	8.264	-0.354	-0.354	0.000	0.000	0.000	0.000
185	A	270	SER	0	-0.033	-0.021	11.511	-1.104	-1.104	0.000	0.000	0.000	0.000
186	A	271	VAL	0	-0.040	-0.001	13.267	-1.134	-1.134	0.000	0.000	0.000	0.000
187	A	272	LEU	0	0.008	0.012	15.225	-1.095	-1.095	0.000	0.000	0.000	0.000
188	A	273	LYS	1	0.850	0.922	17.698	-14.244	-14.244	0.000	0.000	0.000	0.000
189	A	274	ASN	0	-0.020	-0.035	17.330	-0.405	-0.405	0.000	0.000	0.000	0.000
190	A	275	VAL	0	0.027	0.039	16.940	0.396	0.396	0.000	0.000	0.000	0.000
191	A	276	ASP	-1	-0.842	-0.915	19.017	12.483	12.483	0.000	0.000	0.000	0.000
192	A	277	SER	0	0.002	0.001	20.807	0.174	0.174	0.000	0.000	0.000	0.000
193	A	278	GLN	0	-0.019	-0.017	22.398	-0.322	-0.322	0.000	0.000	0.000	0.000
194	A	279	GLU	-1	-0.848	-0.900	24.541	10.543	10.543	0.000	0.000	0.000	0.000
195	A	280	LEU	0	-0.076	-0.017	26.059	-0.224	-0.224	0.000	0.000	0.000	0.000
196	A	281	LYS	1	0.907	0.936	27.679	-9.566	-9.566	0.000	0.000	0.000	0.000
197	A	282	GLY	0	0.005	-0.021	31.254	0.158	0.158	0.000	0.000	0.000	0.000
198	A	283	GLU	-1	-0.972	-0.975	34.019	7.206	7.206	0.000	0.000	0.000	0.000
199	A	284	GLY	0	-0.007	0.001	37.265	0.092	0.092	0.000	0.000	0.000	0.000
200	A	285	GLU	-1	-0.815	-0.903	38.675	7.406	7.406	0.000	0.000	0.000	0.000
201	A	286	MET	0	-0.028	-0.021	40.706	0.163	0.163	0.000	0.000	0.000	0.000
202	A	287	ILE	0	-0.024	-0.017	39.332	-0.067	-0.067	0.000	0.000	0.000	0.000
203	A	288	TYR	0	0.003	0.003	43.444	0.079	0.079	0.000	0.000	0.000	0.000
204	A	289	SER	0	-0.013	-0.017	43.028	0.177	0.177	0.000	0.000	0.000	0.000
205	A	290	GLU	-1	-0.841	-0.912	44.978	6.055	6.055	0.000	0.000	0.000	0.000
206	A	291	SER	0	-0.070	-0.021	43.798	-0.034	-0.034	0.000	0.000	0.000	0.000
207	A	292	TYR	0	-0.043	-0.025	40.654	-0.051	-0.051	0.000	0.000	0.000	0.000
208	A	293	GLY	0	0.034	0.034	46.778	-0.118	-0.118	0.000	0.000	0.000	0.000
209	A	294	PHE	0	-0.062	-0.041	45.591	-0.112	-0.112	0.000	0.000	0.000	0.000
210	A	295	ASP	-1	-0.884	-0.950	45.480	6.489	6.489	0.000	0.000	0.000	0.000
211	A	296	LEU	0	-0.069	-0.031	40.083	0.040	0.040	0.000	0.000	0.000	0.000
212	A	297	TYR	0	-0.011	-0.014	36.526	-0.046	-0.046	0.000	0.000	0.000	0.000
213	A	298	TYR	0	0.002	-0.001	35.707	0.288	0.288	0.000	0.000	0.000	0.000
214	A	299	PHE	0	-0.012	0.014	31.451	-0.168	-0.168	0.000	0.000	0.000	0.000
215	A	300	ALA	0	0.055	0.021	33.530	0.290	0.290	0.000	0.000	0.000	0.000
216	A	301	PRO	0	-0.001	0.002	30.067	-0.016	-0.016	0.000	0.000	0.000	0.000
217	A	302	ASP	-1	-0.840	-0.912	32.094	8.408	8.408	0.000	0.000	0.000	0.000
218	A	303	LYS	1	0.967	0.977	31.394	-8.494	-8.494	0.000	0.000	0.000	0.000
219	A	304	THR	0	0.048	0.031	30.566	0.233	0.233	0.000	0.000	0.000	0.000
220	A	305	ASP	-1	-0.854	-0.920	29.149	10.157	10.157	0.000	0.000	0.000	0.000
221	A	306	LEU	0	0.019	-0.008	25.941	0.371	0.371	0.000	0.000	0.000	0.000
222	A	307	GLU	-1	-0.890	-0.943	25.851	10.964	10.964	0.000	0.000	0.000	0.000
223	A	308	ARG	1	0.927	0.981	23.620	-11.036	-11.036	0.000	0.000	0.000	0.000
224	A	309	ILE	0	-0.001	-0.006	22.012	0.504	0.504	0.000	0.000	0.000	0.000
225	A	310	ILE	0	0.013	0.017	21.583	0.708	0.708	0.000	0.000	0.000	0.000
226	A	311	THR	0	-0.079	-0.055	21.110	0.595	0.595	0.000	0.000	0.000	0.000
227	A	312	MET	0	-0.085	-0.031	19.499	0.650	0.650	0.000	0.000	0.000	0.000
228	A	313	PHE	0	0.050	-0.005	16.818	0.529	0.529	0.000	0.000	0.000	0.000
229	A	314	LYS	1	0.935	0.986	16.000	-11.890	-11.890	0.000	0.000	0.000	0.000
230	A	315	LYS	1	0.894	0.943	16.411	-12.557	-12.557	0.000	0.000	0.000	0.000
231	A	316	SER	0	0.021	0.024	14.152	0.521	0.521	0.000	0.000	0.000	0.000
232	A	317	LEU	0	-0.033	0.000	10.765	1.488	1.488	0.000	0.000	0.000	0.000
233	A	318	ASP	-1	-0.877	-0.963	12.269	19.562	19.562	0.000	0.000	0.000	0.000
234	A	319	ILE	0	-0.059	-0.013	14.520	-0.492	-0.492	0.000	0.000	0.000	0.000
235	A	320	THR	0	-0.047	-0.006	15.831	-1.035	-1.035	0.000	0.000	0.000	0.000

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