FMO DATABASE

FMODB ID: GN2Q1

Calculation Name: 3NXH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NXH

Chain ID: A

ChEMBL ID:

UniProt ID: P96499

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	222
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2696006.805542
FMO2-HF: Nuclear repulsion	2608591.238093
FMO2-HF: Total energy	-87415.567448
FMO2-MP2: Total energy	-87671.021888

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:72:MET)

Summations of interaction energy for fragment #1(A:72:MET)

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.
-6.326	-0.399	7.966	-3.526	-10.364	-0.015

Interaction energy analysis for fragmet #1(A:72:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.082 / q_NPA : 0.057

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	74	LYS	1	0.904	0.944	2.528	-0.226	3.885	1.149	-2.404	-2.856	-0.009
4	A	75	LYS	1	0.821	0.882	4.765	1.329	1.552	-0.001	-0.018	-0.204	0.000
5	A	76	PRO	0	0.060	0.039	5.551	-0.499	-0.499	0.000	0.000	0.000	0.000
6	A	77	PHE	0	-0.055	-0.014	4.249	-0.179	0.054	0.000	-0.031	-0.201	0.000
7	A	78	SER	0	0.051	0.004	8.273	-0.085	-0.085	0.000	0.000	0.000	0.000
8	A	79	ILE	0	-0.014	-0.008	7.238	0.127	0.127	0.000	0.000	0.000	0.000
9	A	80	LEU	0	0.011	0.016	11.144	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	81	PHE	0	0.017	-0.001	11.165	0.077	0.077	0.000	0.000	0.000	0.000
11	A	82	MET	0	-0.042	-0.022	15.988	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	83	GLY	0	0.036	0.034	19.477	0.025	0.025	0.000	0.000	0.000	0.000
13	A	84	ILE	0	-0.042	-0.039	22.325	-0.016	-0.016	0.000	0.000	0.000	0.000
14	A	85	GLU	-1	-0.790	-0.862	25.140	0.060	0.060	0.000	0.000	0.000	0.000
15	A	86	ASP	-1	-0.801	-0.907	27.329	0.090	0.090	0.000	0.000	0.000	0.000
16	A	87	TYR	0	0.059	0.036	21.294	0.005	0.005	0.000	0.000	0.000	0.000
17	A	88	ALA	0	-0.045	-0.025	26.784	0.003	0.003	0.000	0.000	0.000	0.000
18	A	89	THR	0	-0.026	0.015	27.693	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	90	LYS	1	0.861	0.912	30.434	-0.114	-0.114	0.000	0.000	0.000	0.000
20	A	91	GLY	0	0.084	0.047	33.407	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	92	GLN	0	0.004	-0.012	33.852	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	93	LYS	1	0.824	0.891	32.401	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	94	GLY	0	-0.010	0.018	31.071	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	95	ARG	1	0.763	0.842	28.766	-0.040	-0.040	0.000	0.000	0.000	0.000
25	A	96	SER	0	0.078	0.032	24.367	0.007	0.007	0.000	0.000	0.000	0.000
26	A	97	ASP	-1	-0.887	-0.903	25.475	0.004	0.004	0.000	0.000	0.000	0.000
27	A	98	SER	0	-0.027	-0.010	21.962	-0.015	-0.015	0.000	0.000	0.000	0.000
28	A	99	LEU	0	0.005	0.001	20.452	0.023	0.023	0.000	0.000	0.000	0.000
29	A	100	ILE	0	0.006	0.010	16.705	-0.022	-0.022	0.000	0.000	0.000	0.000
30	A	101	VAL	0	0.019	0.016	14.610	0.017	0.017	0.000	0.000	0.000	0.000
31	A	102	VAL	0	-0.006	-0.003	10.956	-0.020	-0.020	0.000	0.000	0.000	0.000
32	A	103	THR	0	0.011	-0.017	10.976	0.046	0.046	0.000	0.000	0.000	0.000
33	A	104	LEU	0	-0.011	-0.001	6.022	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	105	ASP	-1	-0.742	-0.863	8.066	-1.518	-1.518	0.000	0.000	0.000	0.000
35	A	106	PRO	0	0.027	0.003	3.516	-0.217	0.048	0.007	-0.040	-0.232	0.000
36	A	107	LYS	1	0.830	0.910	6.256	1.429	1.429	0.000	0.000	0.000	0.000
37	A	108	ASN	0	-0.071	-0.043	8.668	0.267	0.267	0.000	0.000	0.000	0.000
38	A	109	LYS	1	0.879	0.949	8.873	1.589	1.589	0.000	0.000	0.000	0.000
39	A	110	THR	0	0.025	0.023	10.540	0.199	0.199	0.000	0.000	0.000	0.000
40	A	111	MET	0	-0.004	-0.004	9.111	-0.162	-0.162	0.000	0.000	0.000	0.000
41	A	112	LYS	1	0.859	0.950	12.263	0.584	0.584	0.000	0.000	0.000	0.000
42	A	113	MET	0	-0.001	0.003	13.969	-0.010	-0.010	0.000	0.000	0.000	0.000
43	A	114	LEU	0	0.002	0.006	16.508	0.012	0.012	0.000	0.000	0.000	0.000
44	A	115	SER	0	0.025	-0.004	19.238	0.012	0.012	0.000	0.000	0.000	0.000
45	A	116	ILE	0	-0.032	-0.013	20.573	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	117	PRO	0	-0.002	0.007	23.663	0.015	0.015	0.000	0.000	0.000	0.000
47	A	118	ARG	1	0.891	0.942	27.021	0.011	0.011	0.000	0.000	0.000	0.000
48	A	119	ASP	-1	-0.832	-0.916	27.990	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	120	THR	0	-0.026	-0.029	27.457	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	121	ARG	1	0.792	0.888	29.805	0.043	0.043	0.000	0.000	0.000	0.000
51	A	122	VAL	0	0.012	0.002	27.254	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	123	GLN	0	0.008	-0.006	30.382	0.005	0.005	0.000	0.000	0.000	0.000
53	A	124	LEU	0	-0.037	-0.021	28.288	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	125	ALA	0	0.065	0.036	25.675	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	126	GLY	0	0.001	0.009	27.795	0.002	0.002	0.000	0.000	0.000	0.000
56	A	127	ASP	-1	-0.788	-0.861	30.511	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	128	THR	0	-0.035	-0.025	32.872	0.002	0.002	0.000	0.000	0.000	0.000
58	A	129	THR	0	-0.081	-0.046	35.279	0.001	0.001	0.000	0.000	0.000	0.000
59	A	130	GLY	0	-0.011	-0.015	37.925	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	131	SER	0	-0.055	-0.052	34.916	0.000	0.000	0.000	0.000	0.000	0.000
61	A	132	LYS	1	0.849	0.921	36.136	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	133	THR	0	-0.022	0.007	33.308	0.001	0.001	0.000	0.000	0.000	0.000
63	A	134	LYS	1	0.904	0.948	33.281	-0.015	-0.015	0.000	0.000	0.000	0.000
64	A	135	ILE	0	0.038	0.031	31.484	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	136	ASN	0	0.089	0.042	25.109	0.000	0.000	0.000	0.000	0.000	0.000
66	A	137	ALA	0	-0.055	-0.022	26.997	0.007	0.007	0.000	0.000	0.000	0.000
67	A	138	ALA	0	0.007	-0.009	25.722	0.008	0.008	0.000	0.000	0.000	0.000
68	A	139	TYR	0	0.023	0.000	22.051	0.001	0.001	0.000	0.000	0.000	0.000
69	A	140	SER	0	-0.059	-0.025	26.638	0.008	0.008	0.000	0.000	0.000	0.000
70	A	141	LYS	1	0.787	0.875	29.665	-0.037	-0.037	0.000	0.000	0.000	0.000
71	A	142	GLY	0	0.001	-0.004	27.701	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	143	GLY	0	0.002	0.025	25.256	0.014	0.014	0.000	0.000	0.000	0.000
73	A	144	LYS	1	0.865	0.907	17.320	-0.307	-0.307	0.000	0.000	0.000	0.000
74	A	145	ASP	-1	-0.828	-0.903	19.901	0.215	0.215	0.000	0.000	0.000	0.000
75	A	146	GLU	-1	-0.724	-0.846	21.732	0.025	0.025	0.000	0.000	0.000	0.000
76	A	147	THR	0	-0.037	-0.026	21.857	-0.026	-0.026	0.000	0.000	0.000	0.000
77	A	148	VAL	0	-0.003	-0.004	17.310	-0.025	-0.025	0.000	0.000	0.000	0.000
78	A	149	GLU	-1	-0.803	-0.895	19.862	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	150	THR	0	-0.061	-0.027	21.999	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	151	VAL	0	-0.022	-0.016	18.829	-0.021	-0.021	0.000	0.000	0.000	0.000
81	A	152	GLU	-1	-0.839	-0.915	17.207	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	153	ASN	0	-0.079	-0.047	20.348	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	154	PHE	0	-0.007	0.007	23.586	-0.016	-0.016	0.000	0.000	0.000	0.000
84	A	155	LEU	0	0.025	-0.008	18.488	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	156	GLN	0	-0.085	-0.039	20.899	-0.036	-0.036	0.000	0.000	0.000	0.000
86	A	157	ILE	0	0.002	0.006	15.476	-0.037	-0.037	0.000	0.000	0.000	0.000
87	A	158	PRO	0	0.033	0.019	13.684	0.035	0.035	0.000	0.000	0.000	0.000
88	A	159	ILE	0	-0.031	-0.002	13.681	-0.071	-0.071	0.000	0.000	0.000	0.000
89	A	160	ASP	-1	-0.834	-0.892	9.077	-0.281	-0.281	0.000	0.000	0.000	0.000
90	A	161	LYS	1	0.778	0.871	5.919	-1.834	-1.834	0.000	0.000	0.000	0.000
91	A	162	TYR	0	0.027	0.029	10.624	-0.143	-0.143	0.000	0.000	0.000	0.000
92	A	163	VAL	0	-0.009	-0.002	11.991	0.117	0.117	0.000	0.000	0.000	0.000
93	A	164	THR	0	-0.065	-0.031	14.644	-0.069	-0.069	0.000	0.000	0.000	0.000
94	A	165	VAL	0	0.009	0.010	18.343	0.039	0.039	0.000	0.000	0.000	0.000
95	A	166	ASP	-1	-0.807	-0.909	20.127	0.111	0.111	0.000	0.000	0.000	0.000
96	A	167	PHE	0	0.040	0.003	23.730	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	168	ASP	-1	-0.839	-0.928	26.055	0.112	0.112	0.000	0.000	0.000	0.000
98	A	169	GLY	0	-0.001	-0.005	22.611	0.007	0.007	0.000	0.000	0.000	0.000
99	A	170	PHE	0	-0.013	-0.010	20.720	0.011	0.011	0.000	0.000	0.000	0.000
100	A	171	LYS	1	0.849	0.939	22.199	-0.105	-0.105	0.000	0.000	0.000	0.000
101	A	172	ASP	-1	-0.863	-0.909	22.223	0.231	0.231	0.000	0.000	0.000	0.000
102	A	173	VAL	0	0.048	0.017	16.992	0.003	0.003	0.000	0.000	0.000	0.000
103	A	174	ILE	0	-0.020	-0.008	19.725	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	175	ASN	0	0.029	0.000	21.563	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	176	GLU	-1	-0.913	-0.952	19.993	0.250	0.250	0.000	0.000	0.000	0.000
106	A	177	VAL	0	-0.091	-0.035	16.813	0.008	0.008	0.000	0.000	0.000	0.000
107	A	178	GLY	0	-0.029	-0.010	19.723	-0.022	-0.022	0.000	0.000	0.000	0.000
108	A	179	GLY	0	0.026	0.022	23.069	-0.014	-0.014	0.000	0.000	0.000	0.000
109	A	180	ILE	0	-0.107	-0.059	20.266	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	181	ASP	-1	-0.856	-0.920	23.237	-0.030	-0.030	0.000	0.000	0.000	0.000
111	A	182	VAL	0	-0.077	-0.078	23.980	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	184	VAL	0	0.059	0.042	29.434	0.001	0.001	0.000	0.000	0.000	0.000
113	A	185	PRO	0	-0.116	-0.066	31.064	0.006	0.006	0.000	0.000	0.000	0.000
114	A	206	GLU	-1	-0.910	-0.917	29.194	-0.083	-0.083	0.000	0.000	0.000	0.000
115	A	207	MET	0	-0.038	-0.029	29.795	0.006	0.006	0.000	0.000	0.000	0.000
116	A	208	HIS	0	-0.025	-0.012	25.414	0.005	0.005	0.000	0.000	0.000	0.000
117	A	209	LEU	0	-0.036	-0.014	26.007	0.000	0.000	0.000	0.000	0.000	0.000
118	A	210	ASN	0	0.039	0.013	26.290	0.010	0.010	0.000	0.000	0.000	0.000
119	A	211	GLY	0	0.043	0.014	25.397	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	212	GLU	-1	-0.904	-0.968	26.317	0.071	0.071	0.000	0.000	0.000	0.000
121	A	213	GLU	-1	-0.884	-0.927	29.550	0.013	0.013	0.000	0.000	0.000	0.000
122	A	214	ALA	0	0.021	0.006	24.646	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	215	LEU	0	-0.006	0.000	26.191	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	216	ALA	0	-0.025	-0.002	27.455	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	217	TYR	0	-0.043	-0.030	26.808	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	218	ALA	0	-0.043	-0.025	26.054	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	228	ASP	-1	-0.709	-0.858	28.454	-0.041	-0.041	0.000	0.000	0.000	0.000
128	A	229	PHE	0	-0.038	-0.017	27.942	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	230	GLY	0	0.001	-0.001	28.839	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	231	ARG	1	0.740	0.841	28.846	0.007	0.007	0.000	0.000	0.000	0.000
131	A	232	ASN	0	0.066	0.017	23.976	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	233	ASP	-1	-0.842	-0.895	24.127	-0.134	-0.134	0.000	0.000	0.000	0.000
133	A	234	ARG	1	0.874	0.935	24.521	0.025	0.025	0.000	0.000	0.000	0.000
134	A	235	GLN	0	0.017	0.018	22.285	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	236	LYS	1	0.895	0.939	20.017	0.151	0.151	0.000	0.000	0.000	0.000
136	A	237	GLN	0	-0.056	-0.019	20.139	-0.008	-0.008	0.000	0.000	0.000	0.000
137	A	238	ILE	0	0.032	0.023	20.419	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	239	LEU	0	-0.004	0.003	14.395	0.002	0.002	0.000	0.000	0.000	0.000
139	A	240	ASN	0	0.010	-0.019	16.286	-0.052	-0.052	0.000	0.000	0.000	0.000
140	A	241	ALA	0	0.026	0.030	17.244	-0.023	-0.023	0.000	0.000	0.000	0.000
141	A	242	LEU	0	0.011	0.002	15.030	0.005	0.005	0.000	0.000	0.000	0.000
142	A	243	ILE	0	-0.008	-0.009	12.040	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	244	ASP	-1	-0.796	-0.880	14.203	-0.264	-0.264	0.000	0.000	0.000	0.000
144	A	245	ARG	1	0.820	0.918	16.948	-0.032	-0.032	0.000	0.000	0.000	0.000
145	A	246	MET	0	-0.076	-0.031	11.916	0.057	0.057	0.000	0.000	0.000	0.000
146	A	247	SER	0	-0.063	-0.021	12.517	0.030	0.030	0.000	0.000	0.000	0.000
147	A	256	ASP	-1	-0.852	-0.935	13.402	0.497	0.497	0.000	0.000	0.000	0.000
148	A	257	LYS	1	0.782	0.854	14.451	-0.667	-0.667	0.000	0.000	0.000	0.000
149	A	258	ILE	0	0.088	0.045	16.149	0.010	0.010	0.000	0.000	0.000	0.000
150	A	259	ALA	0	-0.008	0.005	11.971	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	260	GLU	-1	-0.849	-0.913	13.984	1.042	1.042	0.000	0.000	0.000	0.000
152	A	261	LYS	1	0.807	0.903	15.580	-0.285	-0.285	0.000	0.000	0.000	0.000
153	A	262	ALA	0	0.035	0.009	15.289	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	263	SER	0	-0.113	-0.066	13.319	0.016	0.016	0.000	0.000	0.000	0.000
155	A	264	GLU	-1	-0.928	-0.965	15.199	0.561	0.561	0.000	0.000	0.000	0.000
156	A	265	ASN	0	-0.002	0.009	18.272	-0.045	-0.045	0.000	0.000	0.000	0.000
157	A	266	VAL	0	-0.051	-0.015	15.011	-0.056	-0.056	0.000	0.000	0.000	0.000
158	A	267	GLU	-1	-0.755	-0.835	17.611	0.294	0.294	0.000	0.000	0.000	0.000
159	A	268	THR	0	0.025	-0.027	11.869	0.031	0.031	0.000	0.000	0.000	0.000
160	A	269	ASN	0	0.014	0.002	11.000	0.003	0.003	0.000	0.000	0.000	0.000
161	A	270	ILE	0	-0.028	-0.002	6.314	0.394	0.394	0.000	0.000	0.000	0.000
162	A	271	ARG	1	0.899	0.926	4.313	-3.741	-3.632	-0.001	-0.012	-0.095	0.000
163	A	272	ILE	0	0.101	0.052	7.153	0.554	0.554	0.000	0.000	0.000	0.000
164	A	273	THR	0	0.004	-0.014	4.989	-0.431	-0.431	0.000	0.000	0.000	0.000
165	A	274	GLU	-1	-0.838	-0.889	2.951	3.815	4.106	3.882	-1.637	-2.536	0.002
166	A	275	GLY	0	0.056	0.030	3.833	-1.352	-2.590	-0.029	1.675	-0.407	-0.003
167	A	276	LEU	0	0.040	0.023	6.520	-0.646	-0.646	0.000	0.000	0.000	0.000
168	A	277	ALA	0	-0.028	-0.014	2.719	-1.744	-0.995	1.267	-0.512	-1.504	-0.001
169	A	278	LEU	0	-0.039	-0.024	2.224	-3.075	-2.446	1.563	-0.402	-1.790	-0.004
170	A	279	GLN	0	0.060	0.026	4.256	0.083	0.159	0.001	-0.029	-0.048	0.000
171	A	280	GLN	0	0.022	0.017	6.948	-0.196	-0.196	0.000	0.000	0.000	0.000
172	A	281	ILE	0	-0.111	-0.039	2.871	-0.711	-0.232	0.128	-0.116	-0.491	0.000
173	A	282	TYR	0	-0.053	-0.051	5.524	-0.109	-0.109	0.000	0.000	0.000	0.000
174	A	283	SER	0	0.035	0.026	9.185	0.157	0.157	0.000	0.000	0.000	0.000
175	A	284	GLY	0	0.035	0.023	11.875	0.077	0.077	0.000	0.000	0.000	0.000
176	A	285	PHE	0	-0.016	-0.032	12.928	-0.073	-0.073	0.000	0.000	0.000	0.000
177	A	286	THR	0	0.018	0.017	11.552	-0.034	-0.034	0.000	0.000	0.000	0.000
178	A	287	SER	0	0.048	0.003	14.425	0.054	0.054	0.000	0.000	0.000	0.000
179	A	288	LYS	1	0.874	0.942	16.908	0.161	0.161	0.000	0.000	0.000	0.000
180	A	289	LYS	1	0.777	0.873	16.407	0.540	0.540	0.000	0.000	0.000	0.000
181	A	290	ILE	0	-0.010	0.013	14.011	-0.050	-0.050	0.000	0.000	0.000	0.000
182	A	291	ASP	-1	-0.847	-0.918	16.516	-0.334	-0.334	0.000	0.000	0.000	0.000
183	A	292	THR	0	-0.033	-0.019	18.068	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	293	LEU	0	0.032	0.027	19.353	0.029	0.029	0.000	0.000	0.000	0.000
185	A	294	SER	0	-0.040	-0.047	21.744	0.023	0.023	0.000	0.000	0.000	0.000
186	A	295	ILE	0	0.017	0.032	23.721	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	296	THR	0	0.012	-0.007	26.191	0.005	0.005	0.000	0.000	0.000	0.000
188	A	297	GLY	0	0.016	0.000	29.819	0.000	0.000	0.000	0.000	0.000	0.000
189	A	298	SER	0	-0.050	-0.009	32.940	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	299	ASP	-1	-0.814	-0.878	36.090	-0.041	-0.041	0.000	0.000	0.000	0.000
191	A	300	LEU	0	-0.047	-0.007	37.783	0.000	0.000	0.000	0.000	0.000	0.000
192	A	301	TYR	0	-0.024	-0.034	39.103	0.004	0.004	0.000	0.000	0.000	0.000
193	A	302	LEU	0	-0.029	-0.013	39.763	0.000	0.000	0.000	0.000	0.000	0.000
194	A	303	GLY	0	0.026	0.015	43.200	0.003	0.003	0.000	0.000	0.000	0.000
195	A	304	PRO	0	0.025	-0.008	46.078	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	305	ASN	0	-0.046	-0.030	42.932	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	306	ASN	0	-0.043	-0.010	44.202	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	307	THR	0	-0.002	0.007	38.761	0.001	0.001	0.000	0.000	0.000	0.000
199	A	308	TYR	0	-0.031	-0.032	34.130	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	309	TYR	0	-0.040	-0.021	34.807	0.006	0.006	0.000	0.000	0.000	0.000
201	A	310	PHE	0	0.017	0.017	29.704	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	311	GLU	-1	-0.766	-0.884	32.372	-0.048	-0.048	0.000	0.000	0.000	0.000
203	A	312	PRO	0	-0.044	-0.010	29.473	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	313	ASP	-1	-0.821	-0.935	31.439	-0.111	-0.111	0.000	0.000	0.000	0.000
205	A	314	ALA	0	0.022	0.010	30.604	-0.009	-0.009	0.000	0.000	0.000	0.000
206	A	315	THR	0	0.033	-0.002	30.312	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	316	ASN	0	-0.048	-0.028	26.813	-0.012	-0.012	0.000	0.000	0.000	0.000
208	A	317	LEU	0	0.030	0.020	25.020	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	318	GLU	-1	-0.913	-0.945	25.516	-0.148	-0.148	0.000	0.000	0.000	0.000
210	A	319	LYS	1	0.868	0.934	25.509	0.139	0.139	0.000	0.000	0.000	0.000
211	A	320	VAL	0	0.005	0.018	21.440	-0.030	-0.030	0.000	0.000	0.000	0.000
212	A	321	ARG	1	0.852	0.928	21.151	0.105	0.105	0.000	0.000	0.000	0.000
213	A	322	LYS	1	0.890	0.954	20.613	0.286	0.286	0.000	0.000	0.000	0.000
214	A	323	THR	0	-0.032	-0.036	19.251	-0.038	-0.038	0.000	0.000	0.000	0.000
215	A	324	LEU	0	-0.013	-0.015	16.022	-0.058	-0.058	0.000	0.000	0.000	0.000
216	A	325	GLN	0	-0.043	-0.039	15.848	-0.064	-0.064	0.000	0.000	0.000	0.000
217	A	326	GLU	-1	-0.864	-0.926	16.587	-0.410	-0.410	0.000	0.000	0.000	0.000
218	A	327	HIS	0	-0.050	-0.005	11.715	0.005	0.005	0.000	0.000	0.000	0.000
219	A	328	LEU	0	-0.052	-0.036	10.976	-0.152	-0.152	0.000	0.000	0.000	0.000
220	A	329	ASP	-1	-0.999	-0.989	12.720	-0.747	-0.747	0.000	0.000	0.000	0.000
221	A	330	TYR	0	-0.005	0.004	14.572	0.039	0.039	0.000	0.000	0.000	0.000
222	A	331	THR	0	-0.033	-0.013	16.736	0.029	0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:72:MET)