FMO DATABASE

FMODB ID: 43RJN

Calculation Name: 3NXH-A-Xray317

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: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	231
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2732017.393429
FMO2-HF: Nuclear repulsion	2643903.414779
FMO2-HF: Total energy	-88113.97865
FMO2-MP2: Total energy	-88372.065975

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.
-7.883	-3.501	11.455	-3.813	-12.026	-0.025

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 : 0.026 / q_NPA : 0.012

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	0.962	0.962	2.506	-2.109	0.644	1.497	-1.895	-2.355	-0.015
4	A	75	LYS	1	0.909	0.949	4.659	1.271	1.474	0.000	-0.014	-0.188	0.000
5	A	76	PRO	0	0.086	0.048	5.674	-0.509	-0.509	0.000	0.000	0.000	0.000
6	A	77	PHE	0	-0.054	-0.022	4.321	0.032	0.253	0.001	-0.017	-0.205	0.000
7	A	78	SER	0	0.052	0.001	8.603	-0.065	-0.065	0.000	0.000	0.000	0.000
8	A	79	ILE	0	-0.032	-0.016	7.847	0.127	0.127	0.000	0.000	0.000	0.000
9	A	80	LEU	0	0.016	0.006	11.986	-0.051	-0.051	0.000	0.000	0.000	0.000
10	A	81	PHE	0	0.006	-0.011	11.587	0.054	0.054	0.000	0.000	0.000	0.000
11	A	82	MET	0	-0.070	-0.039	16.787	-0.017	-0.017	0.000	0.000	0.000	0.000
12	A	83	GLY	0	0.033	0.031	20.300	0.014	0.014	0.000	0.000	0.000	0.000
13	A	84	ILE	0	-0.057	-0.047	22.772	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	85	GLU	-1	-0.850	-0.926	25.697	0.010	0.010	0.000	0.000	0.000	0.000
15	A	86	ASP	-1	-0.827	-0.915	28.266	0.046	0.046	0.000	0.000	0.000	0.000
16	A	87	TYR	0	0.078	0.050	21.728	0.006	0.006	0.000	0.000	0.000	0.000
17	A	88	ALA	0	-0.012	-0.013	27.125	0.007	0.007	0.000	0.000	0.000	0.000
18	A	89	THR	0	-0.052	0.041	28.388	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	90	LYS	1	0.883	0.922	31.088	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	91	GLY	0	0.057	0.035	33.844	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	92	GLN	0	-0.025	-0.025	34.557	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	93	LYS	1	0.804	0.870	32.974	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	94	GLY	0	0.018	-0.006	31.253	0.001	0.001	0.000	0.000	0.000	0.000
24	A	95	ARG	1	0.902	0.935	29.350	0.016	0.016	0.000	0.000	0.000	0.000
25	A	96	SER	0	0.079	0.055	24.909	0.003	0.003	0.000	0.000	0.000	0.000
26	A	97	ASP	-1	-0.939	-0.968	26.162	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	98	SER	0	-0.014	-0.016	22.097	-0.012	-0.012	0.000	0.000	0.000	0.000
28	A	99	LEU	0	-0.033	-0.018	21.135	0.017	0.017	0.000	0.000	0.000	0.000
29	A	100	ILE	0	0.017	0.017	16.931	-0.019	-0.019	0.000	0.000	0.000	0.000
30	A	101	VAL	0	0.020	0.020	15.204	0.019	0.019	0.000	0.000	0.000	0.000
31	A	102	VAL	0	0.001	0.006	10.674	-0.029	-0.029	0.000	0.000	0.000	0.000
32	A	103	THR	0	-0.010	-0.018	11.348	0.052	0.052	0.000	0.000	0.000	0.000
33	A	104	LEU	0	-0.009	-0.010	5.822	-0.079	-0.079	0.000	0.000	0.000	0.000
34	A	105	ASP	-1	-0.773	-0.885	8.035	-1.481	-1.481	0.000	0.000	0.000	0.000
35	A	106	PRO	0	0.027	0.011	3.592	-0.362	-0.070	0.007	-0.049	-0.250	0.000
36	A	107	LYS	1	0.906	0.958	5.973	1.370	1.370	0.000	0.000	0.000	0.000
37	A	108	ASN	0	-0.062	-0.026	8.263	0.291	0.291	0.000	0.000	0.000	0.000
38	A	109	LYS	1	0.847	0.939	8.650	1.719	1.719	0.000	0.000	0.000	0.000
39	A	110	THR	0	0.012	0.013	9.901	0.230	0.230	0.000	0.000	0.000	0.000
40	A	111	MET	0	-0.002	0.016	9.207	-0.149	-0.149	0.000	0.000	0.000	0.000
41	A	112	LYS	1	0.854	0.946	12.146	0.580	0.580	0.000	0.000	0.000	0.000
42	A	113	MET	0	0.017	0.007	14.219	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	114	LEU	0	0.007	0.013	16.688	0.020	0.020	0.000	0.000	0.000	0.000
44	A	115	SER	0	0.019	0.002	19.520	0.009	0.009	0.000	0.000	0.000	0.000
45	A	116	ILE	0	-0.056	-0.021	21.384	0.000	0.000	0.000	0.000	0.000	0.000
46	A	117	PRO	0	0.049	0.036	24.338	0.011	0.011	0.000	0.000	0.000	0.000
47	A	118	ARG	1	0.899	0.994	27.719	0.046	0.046	0.000	0.000	0.000	0.000
48	A	119	ASP	-1	-0.910	-0.981	28.878	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	120	THR	0	-0.022	-0.070	28.502	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	121	ARG	1	0.818	0.897	30.690	0.049	0.049	0.000	0.000	0.000	0.000
51	A	122	VAL	0	0.020	0.006	27.906	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	123	GLN	0	-0.038	-0.031	31.036	0.003	0.003	0.000	0.000	0.000	0.000
53	A	124	LEU	0	-0.040	-0.030	29.266	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	125	ALA	0	0.024	0.042	26.131	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	126	GLY	0	0.078	0.034	27.932	0.001	0.001	0.000	0.000	0.000	0.000
56	A	127	ASP	-1	-0.970	-0.962	29.310	0.011	0.011	0.000	0.000	0.000	0.000
57	A	128	THR	0	0.003	-0.017	33.031	0.005	0.005	0.000	0.000	0.000	0.000
58	A	129	THR	0	0.033	0.032	36.180	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	130	GLY	0	-0.069	-0.029	38.156	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	131	SER	0	-0.058	-0.068	36.006	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	132	LYS	1	0.863	0.946	37.746	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	133	THR	0	0.021	0.014	34.543	0.000	0.000	0.000	0.000	0.000	0.000
63	A	134	LYS	1	0.838	0.925	34.038	0.005	0.005	0.000	0.000	0.000	0.000
64	A	135	ILE	0	0.045	0.031	32.095	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	136	ASN	0	0.080	0.040	25.304	0.006	0.006	0.000	0.000	0.000	0.000
66	A	137	ALA	0	-0.058	-0.028	28.324	0.001	0.001	0.000	0.000	0.000	0.000
67	A	138	ALA	0	0.040	-0.003	26.511	0.006	0.006	0.000	0.000	0.000	0.000
68	A	139	TYR	0	-0.014	0.024	22.771	0.003	0.003	0.000	0.000	0.000	0.000
69	A	140	SER	0	-0.064	-0.019	27.041	0.007	0.007	0.000	0.000	0.000	0.000
70	A	141	LYS	1	0.889	0.941	30.419	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	142	GLY	0	0.104	0.040	28.222	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	143	GLY	0	-0.002	0.017	25.805	0.012	0.012	0.000	0.000	0.000	0.000
73	A	144	LYS	1	0.937	0.935	17.549	-0.229	-0.229	0.000	0.000	0.000	0.000
74	A	145	ASP	-1	-0.847	-0.934	20.451	0.153	0.153	0.000	0.000	0.000	0.000
75	A	146	GLU	-1	-0.787	-0.863	22.140	0.025	0.025	0.000	0.000	0.000	0.000
76	A	147	THR	0	-0.098	-0.057	22.263	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	148	VAL	0	0.030	-0.004	17.801	-0.020	-0.020	0.000	0.000	0.000	0.000
78	A	149	GLU	-1	-0.866	-0.915	20.423	0.018	0.018	0.000	0.000	0.000	0.000
79	A	150	THR	0	-0.056	-0.034	22.580	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	151	VAL	0	-0.033	-0.033	19.694	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	152	GLU	-1	-0.806	-0.883	17.590	-0.024	-0.024	0.000	0.000	0.000	0.000
82	A	153	ASN	0	0.008	0.005	20.777	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	154	PHE	0	-0.045	-0.018	24.127	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	155	LEU	0	-0.016	-0.026	18.967	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	156	GLN	0	-0.107	-0.054	21.233	-0.028	-0.028	0.000	0.000	0.000	0.000
86	A	157	ILE	0	-0.008	-0.001	15.680	-0.027	-0.027	0.000	0.000	0.000	0.000
87	A	158	PRO	0	0.028	0.023	14.556	0.028	0.028	0.000	0.000	0.000	0.000
88	A	159	ILE	0	-0.029	-0.007	14.438	-0.063	-0.063	0.000	0.000	0.000	0.000
89	A	160	ASP	-1	-0.897	-0.940	9.813	-0.149	-0.149	0.000	0.000	0.000	0.000
90	A	161	LYS	1	0.788	0.900	6.645	-0.934	-0.934	0.000	0.000	0.000	0.000
91	A	162	TYR	0	0.041	0.026	11.039	-0.092	-0.092	0.000	0.000	0.000	0.000
92	A	163	VAL	0	-0.017	-0.012	12.836	0.079	0.079	0.000	0.000	0.000	0.000
93	A	164	THR	0	-0.022	-0.002	15.348	-0.055	-0.055	0.000	0.000	0.000	0.000
94	A	165	VAL	0	0.008	0.014	19.041	0.022	0.022	0.000	0.000	0.000	0.000
95	A	166	ASP	-1	-0.796	-0.903	20.925	0.050	0.050	0.000	0.000	0.000	0.000
96	A	167	PHE	0	0.027	-0.007	24.359	-0.011	-0.011	0.000	0.000	0.000	0.000
97	A	168	ASP	-1	-0.854	-0.926	26.853	0.034	0.034	0.000	0.000	0.000	0.000
98	A	169	GLY	0	0.031	0.006	23.111	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	170	PHE	0	-0.004	0.028	21.291	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	171	LYS	1	0.910	0.960	22.706	-0.028	-0.028	0.000	0.000	0.000	0.000
101	A	172	ASP	-1	-0.904	-0.937	22.642	0.071	0.071	0.000	0.000	0.000	0.000
102	A	173	VAL	0	0.058	0.026	17.471	-0.006	-0.006	0.000	0.000	0.000	0.000
103	A	174	ILE	0	-0.030	-0.006	20.191	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	175	ASN	0	0.016	0.000	21.928	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	176	GLU	-1	-0.890	-0.943	19.896	0.055	0.055	0.000	0.000	0.000	0.000
106	A	177	VAL	0	-0.095	-0.038	16.681	-0.009	-0.009	0.000	0.000	0.000	0.000
107	A	178	GLY	0	-0.045	-0.021	19.508	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	179	GLY	0	0.000	0.012	22.588	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	180	ILE	0	-0.097	-0.058	20.390	-0.015	-0.015	0.000	0.000	0.000	0.000
110	A	181	ASP	-1	-0.865	-0.928	23.292	-0.128	-0.128	0.000	0.000	0.000	0.000
111	A	182	VAL	0	-0.111	-0.039	23.922	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	183	NME	0	-0.014	0.100	26.060	0.005	0.005	0.000	0.000	0.000	0.000
113	A	183	ACE	0	0.079	-0.094	28.609	0.000	0.000	0.000	0.000	0.000	0.000
114	A	184	VAL	0	-0.045	-0.054	28.541	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	185	PRO	0	0.002	0.024	31.329	0.000	0.000	0.000	0.000	0.000	0.000
116	A	186	NME	0	0.001	0.000	34.458	0.006	0.006	0.000	0.000	0.000	0.000
117	A	205	ACE	0	-0.042	-0.032	27.501	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	206	GLU	-1	-0.867	-0.906	28.307	-0.110	-0.110	0.000	0.000	0.000	0.000
119	A	207	MET	0	-0.087	-0.023	29.498	0.007	0.007	0.000	0.000	0.000	0.000
120	A	208	HIS	0	0.000	-0.012	25.115	0.002	0.002	0.000	0.000	0.000	0.000
121	A	209	LEU	0	0.017	-0.001	26.679	0.004	0.004	0.000	0.000	0.000	0.000
122	A	210	ASN	0	0.011	0.010	26.748	0.003	0.003	0.000	0.000	0.000	0.000
123	A	211	GLY	0	0.083	0.043	25.921	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	212	GLU	-1	-0.947	-0.985	26.900	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	213	GLU	-1	-0.912	-0.953	29.697	-0.053	-0.053	0.000	0.000	0.000	0.000
126	A	214	ALA	0	0.069	0.015	25.233	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	215	LEU	0	-0.018	-0.032	26.576	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	216	ALA	0	0.011	-0.004	27.601	0.002	0.002	0.000	0.000	0.000	0.000
129	A	217	TYR	0	-0.184	-0.056	26.865	-0.005	-0.005	0.000	0.000	0.000	0.000
130	A	218	ALA	0	-0.069	-0.046	27.118	-0.010	-0.010	0.000	0.000	0.000	0.000
131	A	219	NME	0	-0.020	0.005	28.885	0.002	0.002	0.000	0.000	0.000	0.000
132	A	227	ACE	0	0.057	0.015	35.505	0.001	0.001	0.000	0.000	0.000	0.000
133	A	228	ASP	-1	-0.852	-0.939	29.545	-0.069	-0.069	0.000	0.000	0.000	0.000
134	A	229	PHE	0	0.029	-0.006	28.445	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	230	GLY	0	0.033	0.041	30.321	-0.006	-0.006	0.000	0.000	0.000	0.000
136	A	231	ARG	1	0.875	0.925	29.358	0.039	0.039	0.000	0.000	0.000	0.000
137	A	232	ASN	0	0.000	0.008	25.934	-0.013	-0.013	0.000	0.000	0.000	0.000
138	A	233	ASP	-1	-0.899	-0.948	24.682	-0.159	-0.159	0.000	0.000	0.000	0.000
139	A	234	ARG	1	0.931	0.963	25.097	0.065	0.065	0.000	0.000	0.000	0.000
140	A	235	GLN	0	0.070	0.039	22.675	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	236	LYS	1	0.981	0.994	20.159	0.175	0.175	0.000	0.000	0.000	0.000
142	A	237	GLN	0	-0.017	0.009	20.176	-0.028	-0.028	0.000	0.000	0.000	0.000
143	A	238	ILE	0	0.032	0.022	20.448	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	239	LEU	0	-0.014	-0.006	15.114	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	240	ASN	0	0.017	-0.023	16.738	-0.057	-0.057	0.000	0.000	0.000	0.000
146	A	241	ALA	0	0.005	0.028	17.634	-0.028	-0.028	0.000	0.000	0.000	0.000
147	A	242	LEU	0	0.018	0.006	15.115	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	243	ILE	0	-0.026	-0.032	12.198	-0.027	-0.027	0.000	0.000	0.000	0.000
149	A	244	ASP	-1	-0.769	-0.882	13.813	-0.409	-0.409	0.000	0.000	0.000	0.000
150	A	245	ARG	1	0.782	0.890	16.515	0.137	0.137	0.000	0.000	0.000	0.000
151	A	246	MET	0	-0.105	-0.033	11.905	0.039	0.039	0.000	0.000	0.000	0.000
152	A	247	SER	0	-0.022	-0.020	12.005	-0.043	-0.043	0.000	0.000	0.000	0.000
153	A	248	NME	0	-0.057	-0.031	13.064	0.025	0.025	0.000	0.000	0.000	0.000
154	A	255	ACE	0	0.038	-0.004	12.820	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	256	ASP	-1	-0.886	-0.951	13.177	0.104	0.104	0.000	0.000	0.000	0.000
156	A	257	LYS	1	0.869	0.925	14.689	-0.200	-0.200	0.000	0.000	0.000	0.000
157	A	258	ILE	0	0.068	0.044	15.634	0.016	0.016	0.000	0.000	0.000	0.000
158	A	259	ALA	0	-0.020	-0.001	12.149	0.005	0.005	0.000	0.000	0.000	0.000
159	A	260	GLU	-1	-0.921	-0.973	14.135	0.461	0.461	0.000	0.000	0.000	0.000
160	A	261	LYS	1	0.763	0.880	15.885	-0.108	-0.108	0.000	0.000	0.000	0.000
161	A	262	ALA	0	0.038	0.001	16.073	0.004	0.004	0.000	0.000	0.000	0.000
162	A	263	SER	0	-0.073	-0.034	13.446	0.021	0.021	0.000	0.000	0.000	0.000
163	A	264	GLU	-1	-0.946	-0.963	15.512	0.351	0.351	0.000	0.000	0.000	0.000
164	A	265	ASN	0	0.004	0.011	18.478	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	266	VAL	0	-0.037	-0.017	15.322	-0.035	-0.035	0.000	0.000	0.000	0.000
166	A	267	GLU	-1	-0.872	-0.926	17.673	0.194	0.194	0.000	0.000	0.000	0.000
167	A	268	THR	0	0.007	-0.018	12.211	0.022	0.022	0.000	0.000	0.000	0.000
168	A	269	ASN	0	0.004	0.010	11.506	0.034	0.034	0.000	0.000	0.000	0.000
169	A	270	ILE	0	-0.039	-0.020	6.668	0.235	0.235	0.000	0.000	0.000	0.000
170	A	271	ARG	1	0.916	0.963	3.715	-2.726	-2.536	0.001	-0.025	-0.166	0.000
171	A	272	ILE	0	0.125	0.052	7.409	0.299	0.299	0.000	0.000	0.000	0.000
172	A	273	THR	0	-0.038	-0.026	4.607	0.177	0.285	0.000	-0.012	-0.097	0.000
173	A	274	GLU	-1	-0.831	-0.935	2.633	0.956	1.518	3.898	-1.722	-2.738	0.002
174	A	275	GLY	0	0.075	0.046	3.795	-0.489	-1.280	0.063	1.483	-0.756	-0.006
175	A	276	LEU	0	0.018	0.008	6.409	-0.592	-0.592	0.000	0.000	0.000	0.000
176	A	277	ALA	0	-0.051	-0.034	2.587	-1.157	-1.526	3.252	-0.882	-2.001	-0.001
177	A	278	LEU	0	-0.032	-0.022	2.260	-3.602	-2.920	2.150	-0.495	-2.338	-0.005
178	A	279	GLN	0	0.114	0.063	3.951	-0.049	0.082	0.004	-0.041	-0.094	0.000
179	A	280	GLN	0	-0.017	-0.001	6.523	-0.059	-0.059	0.000	0.000	0.000	0.000
180	A	281	ILE	0	-0.095	-0.053	2.635	-0.452	-0.052	0.582	-0.144	-0.838	0.000
181	A	282	TYR	0	-0.093	-0.103	5.194	0.109	0.109	0.000	0.000	0.000	0.000
182	A	283	SER	0	0.029	0.040	8.427	0.230	0.230	0.000	0.000	0.000	0.000
183	A	284	GLY	0	0.020	0.017	11.356	0.117	0.117	0.000	0.000	0.000	0.000
184	A	285	PHE	0	0.009	-0.037	11.964	-0.094	-0.094	0.000	0.000	0.000	0.000
185	A	286	THR	0	0.030	0.018	11.510	0.045	0.045	0.000	0.000	0.000	0.000
186	A	287	SER	0	-0.018	0.018	13.843	0.043	0.043	0.000	0.000	0.000	0.000
187	A	288	LYS	1	0.946	0.977	16.644	0.276	0.276	0.000	0.000	0.000	0.000
188	A	289	LYS	1	0.818	0.912	15.969	0.587	0.587	0.000	0.000	0.000	0.000
189	A	290	ILE	0	-0.029	0.002	14.014	-0.023	-0.023	0.000	0.000	0.000	0.000
190	A	291	ASP	-1	-0.833	-0.901	16.302	-0.327	-0.327	0.000	0.000	0.000	0.000
191	A	292	THR	0	-0.023	-0.013	18.136	0.000	0.000	0.000	0.000	0.000	0.000
192	A	293	LEU	0	-0.004	0.006	19.184	0.022	0.022	0.000	0.000	0.000	0.000
193	A	294	SER	0	-0.017	-0.042	22.005	0.017	0.017	0.000	0.000	0.000	0.000
194	A	295	ILE	0	0.021	0.031	24.266	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	296	THR	0	-0.038	-0.037	26.865	0.006	0.006	0.000	0.000	0.000	0.000
196	A	297	GLY	0	0.065	0.038	30.451	0.001	0.001	0.000	0.000	0.000	0.000
197	A	298	SER	0	-0.084	-0.019	33.378	0.000	0.000	0.000	0.000	0.000	0.000
198	A	299	ASP	-1	-0.852	-0.939	36.342	-0.060	-0.060	0.000	0.000	0.000	0.000
199	A	300	LEU	0	-0.025	-0.003	38.543	0.002	0.002	0.000	0.000	0.000	0.000
200	A	301	TYR	0	-0.013	0.001	39.773	0.002	0.002	0.000	0.000	0.000	0.000
201	A	302	LEU	0	-0.025	-0.015	40.297	0.001	0.001	0.000	0.000	0.000	0.000
202	A	303	GLY	0	-0.010	-0.009	43.890	0.002	0.002	0.000	0.000	0.000	0.000
203	A	304	PRO	0	0.016	-0.007	46.842	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	305	ASN	0	-0.024	-0.018	43.690	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	306	ASN	0	0.003	0.014	44.839	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	307	THR	0	-0.027	-0.009	39.436	0.000	0.000	0.000	0.000	0.000	0.000
207	A	308	TYR	0	-0.018	-0.010	34.832	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	309	TYR	0	-0.040	-0.018	35.535	0.005	0.005	0.000	0.000	0.000	0.000
209	A	310	PHE	0	0.015	0.018	29.925	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	311	GLU	-1	-0.786	-0.887	33.246	-0.051	-0.051	0.000	0.000	0.000	0.000
211	A	312	PRO	0	-0.041	-0.006	30.013	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	313	ASP	-1	-0.821	-0.955	31.936	-0.097	-0.097	0.000	0.000	0.000	0.000
213	A	314	ALA	0	0.010	0.008	31.176	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	315	THR	0	0.020	0.026	30.718	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	316	ASN	0	0.016	-0.016	27.094	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	317	LEU	0	0.049	0.040	25.624	-0.017	-0.017	0.000	0.000	0.000	0.000
217	A	318	GLU	-1	-0.920	-0.966	25.665	-0.127	-0.127	0.000	0.000	0.000	0.000
218	A	319	LYS	1	0.869	0.942	25.929	0.133	0.133	0.000	0.000	0.000	0.000
219	A	320	VAL	0	0.005	0.040	21.615	-0.028	-0.028	0.000	0.000	0.000	0.000
220	A	321	ARG	1	0.880	0.947	21.312	0.093	0.093	0.000	0.000	0.000	0.000
221	A	322	LYS	1	0.990	1.011	20.784	0.186	0.186	0.000	0.000	0.000	0.000
222	A	323	THR	0	-0.033	-0.062	19.230	-0.027	-0.027	0.000	0.000	0.000	0.000
223	A	324	LEU	0	-0.011	-0.013	16.192	-0.049	-0.049	0.000	0.000	0.000	0.000
224	A	325	GLN	0	-0.032	-0.014	16.014	-0.055	-0.055	0.000	0.000	0.000	0.000
225	A	326	GLU	-1	-0.950	-0.974	16.667	-0.398	-0.398	0.000	0.000	0.000	0.000
226	A	327	HIS	0	-0.049	-0.004	11.577	0.013	0.013	0.000	0.000	0.000	0.000
227	A	328	LEU	0	-0.036	-0.026	11.120	-0.145	-0.145	0.000	0.000	0.000	0.000
228	A	329	ASP	-1	-1.028	-0.994	12.699	-0.600	-0.600	0.000	0.000	0.000	0.000
229	A	330	TYR	0	-0.008	-0.016	14.833	0.044	0.044	0.000	0.000	0.000	0.000
230	A	331	THR	0	-0.041	-0.031	16.849	0.018	0.018	0.000	0.000	0.000	0.000
231	A	1	NME	0	0.015	0.019	20.657	0.022	0.022	0.000	0.000	0.000	0.000

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