FMO DATABASE

FMODB ID: 4NM2N

Calculation Name: 2NRJ-A-Xray316

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2NRJ

Chain ID: A

ChEMBL ID:

UniProt ID: P80172

Base Structure: X-ray

Registration Date: 2021-09-06

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	342
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4961592.667926
FMO2-HF: Nuclear repulsion	4829037.846823
FMO2-HF: Total energy	-132554.821104
FMO2-MP2: Total energy	-132945.375551

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:1:ACE )

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

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.
-4.835	-2.324	1.091	-1.445	-2.156	-0.015

Interaction energy analysis for fragmet #1(A:1:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.030 / 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	3	SER	0	-0.042	-0.017	3.893	1.489	2.189	-0.004	-0.322	-0.374	0.000
4	A	4	GLU	-1	-0.879	-0.960	6.683	-0.358	-0.358	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.021	-0.013	9.918	-0.004	-0.004	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.860	-0.927	5.993	-1.863	-1.863	0.000	0.000	0.000	0.000
7	A	7	GLN	0	-0.051	-0.016	7.205	0.075	0.075	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.068	-0.022	10.888	0.134	0.134	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.002	0.016	14.516	-0.036	-0.036	0.000	0.000	0.000	0.000
10	A	10	ASN	0	0.013	-0.002	15.865	0.069	0.069	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.022	-0.002	17.653	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.897	-0.947	16.195	-0.341	-0.341	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.045	-0.017	13.352	-0.033	-0.033	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.001	0.018	16.631	-0.017	-0.017	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.034	0.013	17.854	0.012	0.012	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.019	0.024	20.843	0.029	0.029	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.009	0.023	23.983	-0.007	-0.007	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.035	-0.037	26.702	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.854	-0.943	28.523	-0.109	-0.109	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.032	0.017	30.994	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	ARG	1	0.868	0.932	31.564	0.098	0.098	0.000	0.000	0.000	0.000
22	A	22	MET	0	0.029	0.036	31.142	0.008	0.008	0.000	0.000	0.000	0.000
23	A	23	LYS	1	1.002	0.999	33.955	0.084	0.084	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.863	-0.915	36.691	-0.072	-0.072	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.063	-0.058	35.971	0.005	0.005	0.000	0.000	0.000	0.000
26	A	26	LEU	0	0.001	0.004	36.632	0.005	0.005	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.008	0.001	39.823	0.003	0.003	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.953	0.979	40.178	0.068	0.068	0.000	0.000	0.000	0.000
29	A	29	ALA	0	0.022	0.014	41.522	0.003	0.003	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.005	-0.015	43.526	0.003	0.003	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.024	-0.006	46.039	0.003	0.003	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.024	-0.002	46.019	0.003	0.003	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.008	0.006	47.557	0.003	0.003	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.830	0.912	49.304	0.044	0.044	0.000	0.000	0.000	0.000
35	A	35	SER	0	-0.002	0.012	51.609	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	MET	0	-0.011	0.005	50.210	0.002	0.002	0.000	0.000	0.000	0.000
37	A	37	ASN	0	-0.049	-0.023	53.248	0.002	0.002	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.049	0.028	55.028	0.002	0.002	0.000	0.000	0.000	0.000
39	A	39	TYR	0	-0.002	-0.046	53.941	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.019	-0.029	56.285	0.002	0.002	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.005	-0.011	58.338	0.002	0.002	0.000	0.000	0.000	0.000
42	A	42	MET	0	-0.017	0.021	60.771	0.001	0.001	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.031	0.005	59.343	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.029	-0.010	61.583	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	LYS	1	0.907	0.975	63.894	0.026	0.026	0.000	0.000	0.000	0.000
46	A	46	ASN	0	-0.046	-0.041	65.695	0.002	0.002	0.000	0.000	0.000	0.000
47	A	47	PRO	0	0.021	0.009	68.445	0.000	0.000	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.845	-0.894	70.557	-0.023	-0.023	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.054	-0.019	71.463	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	ASN	0	0.019	-0.007	73.278	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.002	-0.038	73.970	0.000	0.000	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.878	-0.930	79.143	-0.017	-0.017	0.000	0.000	0.000	0.000
53	A	53	GLY	0	-0.008	0.005	82.429	0.000	0.000	0.000	0.000	0.000	0.000
54	A	54	ILE	0	-0.069	-0.019	79.577	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.011	0.009	82.689	0.000	0.000	0.000	0.000	0.000	0.000
56	A	56	ILE	0	0.021	0.001	78.077	0.000	0.000	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.012	-0.004	81.113	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.036	0.018	83.009	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	TYR	0	0.013	0.016	77.463	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.011	-0.033	78.343	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.860	-0.927	74.877	-0.018	-0.018	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.026	-0.008	72.620	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.014	0.010	73.549	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.026	0.016	73.719	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.881	0.945	68.553	0.019	0.019	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.048	0.035	69.114	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	VAL	0	0.002	-0.002	69.107	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	GLN	0	-0.064	-0.035	65.248	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.776	-0.892	65.125	-0.025	-0.025	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.005	0.002	64.341	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	71	LYS	1	0.923	0.955	64.633	0.021	0.021	0.000	0.000	0.000	0.000
72	A	72	ASN	0	0.014	0.016	61.339	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.013	-0.008	60.281	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.825	0.880	59.789	0.024	0.024	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.016	0.023	59.620	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	HIS	1	0.815	0.877	55.703	0.031	0.031	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.060	0.033	55.323	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.040	0.027	55.901	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	THR	0	-0.032	-0.008	51.676	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	80	TRP	0	0.053	0.023	47.746	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.847	-0.903	51.236	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.122	-0.093	52.603	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.931	0.972	48.456	0.043	0.043	0.000	0.000	0.000	0.000
84	A	84	VAL	0	0.050	0.025	46.555	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.938	0.981	46.271	0.041	0.041	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.897	0.942	46.272	0.043	0.043	0.000	0.000	0.000	0.000
87	A	87	GLN	0	0.108	0.084	40.057	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	LEU	0	0.001	0.000	41.799	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.044	-0.044	41.577	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.894	-0.945	40.378	-0.064	-0.064	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.009	-0.017	36.522	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.049	-0.022	36.725	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.063	-0.046	37.415	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.091	0.065	34.911	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.011	0.008	32.700	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	96	VAL	0	-0.057	-0.036	32.857	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.916	-0.962	33.854	-0.089	-0.089	0.000	0.000	0.000	0.000
98	A	98	TYR	0	0.003	0.001	24.064	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	ASP	-1	-0.735	-0.865	29.096	-0.125	-0.125	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.056	-0.021	30.210	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	THR	0	0.008	0.015	26.688	0.002	0.002	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.005	-0.002	22.445	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.896	-0.954	26.334	-0.121	-0.121	0.000	0.000	0.000	0.000
104	A	104	ASN	0	-0.024	-0.019	28.387	0.002	0.002	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.074	-0.039	23.219	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.024	-0.038	23.887	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	GLU	-1	-0.908	-0.966	23.593	-0.123	-0.123	0.000	0.000	0.000	0.000
108	A	108	THR	0	0.026	0.012	21.972	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	109	MET	0	0.013	0.021	17.375	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.040	-0.021	18.984	-0.033	-0.033	0.000	0.000	0.000	0.000
111	A	111	GLU	-1	-0.900	-0.953	19.957	-0.145	-0.145	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.036	0.037	17.007	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.067	-0.030	15.158	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.084	-0.069	15.706	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	115	THR	0	-0.022	-0.017	17.899	0.013	0.013	0.000	0.000	0.000	0.000
116	A	116	GLY	0	-0.079	-0.032	13.456	0.017	0.017	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.824	-0.882	13.594	-0.213	-0.213	0.000	0.000	0.000	0.000
118	A	118	GLY	0	0.037	-0.011	11.867	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.932	-0.968	12.758	-0.270	-0.270	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.011	-0.015	15.351	0.004	0.004	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.063	-0.031	12.922	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.965	0.979	13.431	0.294	0.294	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.932	-0.957	15.243	-0.151	-0.151	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.067	0.028	18.894	0.015	0.015	0.000	0.000	0.000	0.000
125	A	125	ILE	0	-0.029	-0.020	15.834	0.016	0.016	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.038	-0.034	17.455	0.015	0.015	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.829	-0.900	19.644	-0.146	-0.146	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.033	-0.019	21.291	0.014	0.014	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.865	0.925	18.727	0.242	0.242	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.004	0.009	22.432	0.015	0.015	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.917	-0.960	25.234	-0.109	-0.109	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.066	-0.019	22.984	0.014	0.014	0.000	0.000	0.000	0.000
133	A	133	GLN	0	-0.034	-0.030	23.071	0.024	0.024	0.000	0.000	0.000	0.000
134	A	134	GLN	0	-0.015	-0.001	27.615	0.014	0.014	0.000	0.000	0.000	0.000
135	A	135	ASN	0	0.002	-0.026	29.779	0.016	0.016	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.004	-0.001	26.572	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.947	0.981	31.155	0.098	0.098	0.000	0.000	0.000	0.000
138	A	138	TYR	0	-0.007	0.010	33.999	0.007	0.007	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.018	0.008	33.981	0.005	0.005	0.000	0.000	0.000	0.000
140	A	140	GLN	0	-0.016	-0.017	32.238	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.028	0.030	36.541	0.004	0.004	0.000	0.000	0.000	0.000
142	A	142	LEU	0	-0.035	-0.027	39.112	0.005	0.005	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.007	-0.005	37.748	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.913	-0.941	39.176	-0.058	-0.058	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.963	-0.984	42.384	-0.046	-0.046	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.059	-0.024	42.510	0.004	0.004	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.018	-0.007	43.204	0.003	0.003	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.962	1.003	45.929	0.042	0.042	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.064	-0.035	48.248	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	ARG	1	0.853	0.913	46.117	0.047	0.047	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.856	-0.929	48.306	-0.040	-0.040	0.000	0.000	0.000	0.000
152	A	152	SER	0	-0.104	-0.053	51.200	0.002	0.002	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.005	0.001	53.407	0.002	0.002	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.049	0.021	54.076	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	HIS	0	-0.035	-0.036	53.827	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.787	-0.869	57.839	-0.028	-0.028	0.000	0.000	0.000	0.000
157	A	157	VAL	0	-0.024	-0.014	57.210	0.001	0.001	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.934	0.981	55.305	0.030	0.030	0.000	0.000	0.000	0.000
159	A	159	ALA	0	-0.015	0.007	61.171	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.007	0.001	63.133	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.001	-0.010	63.640	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.024	0.017	64.925	0.001	0.001	0.000	0.000	0.000	0.000
163	A	163	ASN	0	-0.046	-0.034	67.484	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.943	0.971	65.841	0.025	0.025	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.963	-0.964	66.645	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.024	-0.003	70.474	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	LEU	0	0.018	-0.004	72.943	0.001	0.001	0.000	0.000	0.000	0.000
168	A	168	GLN	0	0.038	0.007	71.484	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.004	-0.007	74.511	0.001	0.001	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.074	-0.021	76.598	0.001	0.001	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.008	-0.012	76.325	0.001	0.001	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.891	0.944	76.412	0.018	0.018	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.097	-0.045	79.654	0.001	0.001	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.038	-0.027	82.304	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.014	-0.006	83.312	0.000	0.000	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.045	-0.007	79.678	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.884	-0.951	79.078	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	178	VAL	0	-0.009	-0.024	74.908	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.830	-0.899	73.469	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.030	-0.015	72.782	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	181	ASP	-1	-0.772	-0.878	73.153	-0.021	-0.021	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.008	0.015	68.320	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.934	0.968	68.534	0.021	0.021	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.952	0.984	68.210	0.019	0.019	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.023	-0.012	67.395	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.930	-0.973	62.588	-0.029	-0.029	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.967	-0.965	63.731	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.059	-0.043	64.235	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.025	-0.019	62.257	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.015	0.015	59.955	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.029	-0.023	58.491	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	VAL	0	0.029	0.018	57.296	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	ASN	0	0.012	0.045	54.984	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	194	TYR	0	0.055	0.000	51.478	0.000	0.000	0.000	0.000	0.000	0.000
195	A	195	TYR	0	-0.054	-0.043	49.012	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.936	0.981	48.713	0.035	0.035	0.000	0.000	0.000	0.000
197	A	197	GLN	0	-0.039	-0.018	50.245	0.002	0.002	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.020	-0.008	46.960	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.948	-0.969	45.158	-0.045	-0.045	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.015	-0.004	40.909	0.000	0.000	0.000	0.000	0.000	0.000
201	A	201	ASP	-1	-0.879	-0.929	42.889	-0.053	-0.053	0.000	0.000	0.000	0.000
202	A	202	GLY	0	-0.091	-0.050	43.012	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	PHE	0	0.038	0.000	40.338	0.000	0.000	0.000	0.000	0.000	0.000
204	A	204	ASN	0	0.029	0.009	46.147	0.002	0.002	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.026	0.026	48.586	0.002	0.002	0.000	0.000	0.000	0.000
206	A	206	MET	0	-0.023	0.008	47.208	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	LYS	1	0.967	0.975	50.750	0.046	0.046	0.000	0.000	0.000	0.000
208	A	208	GLY	0	0.016	0.034	53.544	0.002	0.002	0.000	0.000	0.000	0.000
209	A	209	ALA	0	0.039	0.027	56.237	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	ILE	0	0.031	0.019	56.299	0.001	0.001	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.026	-0.013	60.338	0.000	0.000	0.000	0.000	0.000	0.000
212	A	212	GLY	0	0.034	0.022	64.039	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	LEU	0	-0.054	-0.053	65.723	0.001	0.001	0.000	0.000	0.000	0.000
214	A	214	PRO	0	-0.019	0.012	68.861	0.000	0.000	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.007	-0.009	70.665	0.000	0.000	0.000	0.000	0.000	0.000
216	A	216	ILE	0	-0.020	-0.011	73.826	0.000	0.000	0.000	0.000	0.000	0.000
217	A	217	GLY	0	0.036	0.008	75.655	0.000	0.000	0.000	0.000	0.000	0.000
218	A	218	GLY	0	-0.028	-0.011	74.823	0.000	0.000	0.000	0.000	0.000	0.000
219	A	219	ILE	0	-0.006	0.003	69.734	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	ILE	0	-0.023	-0.012	66.547	0.000	0.000	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.108	0.024	66.304	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.086	-0.025	62.371	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.012	-0.011	62.446	0.000	0.000	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.053	0.038	59.023	0.000	0.000	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.968	0.948	60.682	0.029	0.029	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.909	-0.943	58.432	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.034	-0.034	59.649	0.001	0.001	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.053	-0.022	63.358	0.001	0.001	0.000	0.000	0.000	0.000
229	A	229	GLY	0	0.024	0.015	66.842	0.001	0.001	0.000	0.000	0.000	0.000
230	A	230	LYS	1	0.952	0.973	62.245	0.029	0.029	0.000	0.000	0.000	0.000
231	A	231	LEU	0	0.030	0.007	64.207	0.001	0.001	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.968	-0.968	68.069	-0.020	-0.020	0.000	0.000	0.000	0.000
233	A	233	PRO	0	0.051	0.024	70.714	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	LEU	0	0.051	0.023	67.982	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.052	-0.037	68.398	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.013	0.006	72.309	0.000	0.000	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.873	-0.959	75.073	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	238	LEU	0	-0.063	-0.028	70.485	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	ARG	1	0.914	0.954	72.324	0.022	0.022	0.000	0.000	0.000	0.000
240	A	240	GLN	0	-0.004	0.026	77.181	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.002	-0.013	79.890	0.000	0.000	0.000	0.000	0.000	0.000
242	A	242	VAL	0	-0.014	0.002	78.354	0.000	0.000	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.817	-0.928	81.742	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	244	TYR	0	0.047	0.000	80.850	0.000	0.000	0.000	0.000	0.000	0.000
245	A	245	LYS	1	0.892	0.972	79.735	0.015	0.015	0.000	0.000	0.000	0.000
246	A	246	VAL	0	0.027	0.013	76.617	0.000	0.000	0.000	0.000	0.000	0.000
247	A	247	THR	0	-0.016	0.002	75.948	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	LEU	0	0.015	0.009	75.042	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	249	ASN	0	0.037	-0.003	72.429	0.000	0.000	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.799	0.895	71.554	0.020	0.020	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.009	0.013	70.057	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.002	-0.002	69.005	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	253	GLY	0	-0.006	-0.007	67.547	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.009	0.002	65.203	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	255	ALA	0	0.006	0.014	64.161	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	TYR	0	-0.002	-0.019	61.901	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	257	SER	0	0.017	0.008	61.732	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	258	ASN	0	0.004	-0.007	59.891	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	ILE	0	0.019	0.007	57.422	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	260	ASN	0	-0.022	-0.015	57.144	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	261	GLU	-1	-0.803	-0.907	55.994	-0.036	-0.036	0.000	0.000	0.000	0.000
262	A	262	MET	0	-0.041	-0.022	53.858	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	263	HIS	0	-0.060	-0.015	52.339	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	264	LYS	1	0.928	0.963	51.368	0.032	0.032	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.020	0.023	50.079	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.023	-0.026	47.994	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	267	ASP	-1	-0.860	-0.928	46.482	-0.047	-0.047	0.000	0.000	0.000	0.000
268	A	268	ASP	-1	-0.958	-0.974	45.567	-0.054	-0.054	0.000	0.000	0.000	0.000
269	A	269	ALA	0	0.014	-0.001	44.189	-0.003	-0.003	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.013	0.004	41.843	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	271	ASN	0	-0.007	0.007	40.540	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	272	ALA	0	-0.039	-0.012	39.412	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	273	LEU	0	-0.002	-0.028	38.430	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	274	THR	0	0.011	-0.010	35.522	-0.004	-0.004	0.000	0.000	0.000	0.000
275	A	275	TYR	0	-0.035	-0.020	29.602	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	MET	0	-0.001	-0.002	32.456	-0.006	-0.006	0.000	0.000	0.000	0.000
277	A	277	SER	0	0.009	0.007	31.921	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	278	THR	0	-0.008	-0.003	29.157	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	279	GLN	0	0.111	0.061	26.684	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	280	TRP	0	0.026	0.005	26.914	-0.015	-0.015	0.000	0.000	0.000	0.000
281	A	281	HIS	0	-0.026	-0.003	24.673	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	282	ASP	-1	-0.883	-0.953	23.796	-0.168	-0.168	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.052	-0.023	22.198	-0.023	-0.023	0.000	0.000	0.000	0.000
284	A	284	ASP	-1	-0.790	-0.876	21.452	-0.229	-0.229	0.000	0.000	0.000	0.000
285	A	285	SER	0	-0.027	-0.011	19.636	-0.038	-0.038	0.000	0.000	0.000	0.000
286	A	286	GLN	0	-0.020	-0.023	17.803	-0.022	-0.022	0.000	0.000	0.000	0.000
287	A	287	TYR	0	-0.004	-0.025	16.911	-0.057	-0.057	0.000	0.000	0.000	0.000
288	A	288	SER	0	-0.036	-0.013	16.240	-0.033	-0.033	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.000	0.002	13.389	-0.064	-0.064	0.000	0.000	0.000	0.000
290	A	290	VAL	0	-0.014	-0.012	12.059	-0.151	-0.151	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.030	-0.006	11.811	-0.122	-0.122	0.000	0.000	0.000	0.000
292	A	292	GLY	0	0.056	0.043	9.696	-0.087	-0.087	0.000	0.000	0.000	0.000
293	A	293	HIS	0	0.029	0.004	7.625	-0.628	-0.628	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.034	-0.008	7.300	-0.472	-0.472	0.000	0.000	0.000	0.000
295	A	295	GLU	-1	-0.901	-0.967	7.712	-0.702	-0.702	0.000	0.000	0.000	0.000
296	A	296	ASN	0	-0.056	-0.036	2.941	-2.025	-1.505	0.869	-0.381	-1.008	-0.010
297	A	297	ALA	0	0.008	-0.007	3.109	-1.790	-1.031	0.172	-0.566	-0.365	-0.005
298	A	298	ALA	0	-0.039	-0.019	5.469	0.709	0.709	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.061	-0.014	3.105	0.592	0.894	0.048	-0.107	-0.242	0.000
300	A	300	LYS	1	0.842	0.938	3.648	1.452	1.682	0.006	-0.069	-0.167	0.000
301	A	301	ALA	0	0.020	0.006	6.040	-0.118	-0.118	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.876	-0.960	9.555	-0.243	-0.243	0.000	0.000	0.000	0.000
303	A	303	GLN	0	0.027	0.011	11.104	-0.080	-0.080	0.000	0.000	0.000	0.000
304	A	304	ASN	0	-0.057	-0.027	12.972	-0.041	-0.041	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.915	0.996	8.126	0.306	0.306	0.000	0.000	0.000	0.000
306	A	306	PHE	0	0.055	0.035	9.101	-0.190	-0.190	0.000	0.000	0.000	0.000
307	A	307	LYS	1	0.856	0.918	11.873	0.271	0.271	0.000	0.000	0.000	0.000
308	A	308	PHE	0	0.033	0.016	9.186	0.055	0.055	0.000	0.000	0.000	0.000
309	A	309	LEU	0	0.041	0.029	13.293	0.038	0.038	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.888	0.967	14.835	0.296	0.296	0.000	0.000	0.000	0.000
311	A	311	PRO	0	-0.015	-0.007	16.901	0.034	0.034	0.000	0.000	0.000	0.000
312	A	312	ASN	0	0.027	-0.001	16.021	0.069	0.069	0.000	0.000	0.000	0.000
313	A	313	LEU	0	0.020	0.000	18.793	0.024	0.024	0.000	0.000	0.000	0.000
314	A	314	ASN	0	-0.001	0.005	20.461	0.025	0.025	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.024	0.024	22.656	0.018	0.018	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.017	0.013	22.767	0.015	0.015	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.900	0.960	24.508	0.148	0.148	0.000	0.000	0.000	0.000
318	A	318	ASP	-1	-0.931	-0.968	26.534	-0.121	-0.121	0.000	0.000	0.000	0.000
319	A	319	SER	0	-0.050	-0.011	27.191	0.009	0.009	0.000	0.000	0.000	0.000
320	A	320	TRP	0	-0.003	-0.033	24.889	0.020	0.020	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.798	0.891	29.651	0.118	0.118	0.000	0.000	0.000	0.000
322	A	322	THR	0	0.015	0.013	32.344	0.011	0.011	0.000	0.000	0.000	0.000
323	A	323	LEU	0	0.005	0.009	30.474	0.008	0.008	0.000	0.000	0.000	0.000
324	A	324	ARG	1	0.870	0.948	33.615	0.100	0.100	0.000	0.000	0.000	0.000
325	A	325	THR	0	-0.044	-0.041	35.269	0.007	0.007	0.000	0.000	0.000	0.000
326	A	326	ASP	-1	-0.872	-0.945	37.581	-0.076	-0.076	0.000	0.000	0.000	0.000
327	A	327	ALA	0	-0.029	-0.015	36.853	0.005	0.005	0.000	0.000	0.000	0.000
328	A	328	VAL	0	-0.052	-0.041	38.899	0.004	0.004	0.000	0.000	0.000	0.000
329	A	329	THR	0	0.021	0.022	41.214	0.005	0.005	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.036	-0.001	41.165	0.004	0.004	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.892	0.949	39.862	0.076	0.076	0.000	0.000	0.000	0.000
332	A	332	GLU	-1	-0.960	-0.970	44.369	-0.054	-0.054	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.032	0.008	46.781	0.003	0.003	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.051	-0.042	44.798	0.003	0.003	0.000	0.000	0.000	0.000
335	A	335	LYS	1	0.878	0.927	46.566	0.056	0.056	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.969	-0.969	50.312	-0.043	-0.043	0.000	0.000	0.000	0.000
337	A	337	LEU	0	-0.102	-0.022	50.581	0.002	0.002	0.000	0.000	0.000	0.000
338	A	338	LYS	1	0.908	0.947	53.961	0.033	0.033	0.000	0.000	0.000	0.000
339	A	339	VAL	0	-0.026	0.016	57.733	0.000	0.000	0.000	0.000	0.000	0.000
340	A	340	GLU	-1	-0.912	-0.972	60.608	-0.032	-0.032	0.000	0.000	0.000	0.000
341	A	341	THR	0	-0.016	-0.008	63.657	0.000	0.000	0.000	0.000	0.000	0.000
342	A	342	NME	0	-0.011	0.016	66.927	0.000	0.000	0.000	0.000	0.000	0.000

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