FMO DATABASE

FMODB ID: 2N6ZR

Calculation Name: 5E3V-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5E3V

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0F6

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptH
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	316
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4494410.379484
FMO2-HF: Nuclear repulsion	4369905.011614
FMO2-HF: Total energy	-124505.367871
FMO2-MP2: Total energy	-124874.624104

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:MET)

Summations of interaction energy for fragment #1(A:1: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.
-5.244	-2.807	0.086	-1.288	-1.234	-0.003

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.040 / q_NPA : -0.037

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	LEU	0	-0.053	-0.030	3.768	-4.841	-2.946	0.025	-1.119	-0.800	-0.003
4	A	4	SER	0	0.043	0.020	5.992	0.755	0.755	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.014	-0.012	8.138	-0.134	-0.134	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.043	-0.020	6.899	0.019	0.019	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.029	-0.018	2.965	0.072	0.597	0.062	-0.169	-0.418	0.000
8	A	8	ALA	0	0.036	0.051	5.228	-0.734	-0.717	-0.001	0.000	-0.016	0.000
9	A	9	VAL	0	-0.002	-0.002	7.555	0.186	0.186	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.050	0.022	9.653	0.251	0.251	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.006	-0.036	12.716	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	12	VAL	0	0.003	0.010	14.700	0.039	0.039	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.904	-0.937	12.426	-0.856	-0.856	0.000	0.000	0.000	0.000
14	A	14	GLY	0	-0.010	-0.002	11.328	-0.029	-0.029	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.922	0.946	12.071	0.409	0.409	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.064	-0.043	14.587	0.068	0.068	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.092	0.077	14.981	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.880	-0.968	15.727	-0.382	-0.382	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.852	0.948	19.011	0.207	0.207	0.000	0.000	0.000	0.000
20	A	20	VAL	0	0.101	0.030	19.317	0.019	0.019	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.013	-0.020	19.715	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	ALA	0	-0.019	-0.005	20.720	-0.021	-0.021	0.000	0.000	0.000	0.000
23	A	23	LEU	0	0.042	0.036	21.336	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	ARG	1	0.925	0.981	15.513	0.542	0.542	0.000	0.000	0.000	0.000
25	A	25	GLY	0	-0.005	0.024	20.756	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.014	-0.014	23.724	0.018	0.018	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.035	-0.003	22.207	0.004	0.004	0.000	0.000	0.000	0.000
28	A	28	SER	0	-0.010	0.003	18.548	-0.031	-0.031	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.832	-0.940	16.051	-0.752	-0.752	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.010	0.010	19.670	0.058	0.058	0.000	0.000	0.000	0.000
31	A	31	GLY	0	0.015	0.023	21.501	0.048	0.048	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.050	0.012	22.243	0.040	0.040	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.010	0.002	21.818	0.031	0.031	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.932	0.979	25.407	0.299	0.299	0.000	0.000	0.000	0.000
35	A	35	PHE	0	-0.071	-0.064	27.226	0.026	0.026	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.853	0.938	26.198	0.326	0.326	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.023	0.028	28.249	0.016	0.016	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.038	-0.006	31.091	0.025	0.025	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.037	-0.001	33.293	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.855	-0.952	31.193	-0.223	-0.223	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.003	-0.014	34.512	0.009	0.009	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.835	0.899	35.803	0.180	0.180	0.000	0.000	0.000	0.000
43	A	43	TRP	0	0.092	0.034	38.862	0.009	0.009	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.076	0.055	37.154	0.010	0.010	0.000	0.000	0.000	0.000
45	A	45	GLN	0	-0.045	-0.006	39.637	0.011	0.011	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.825	0.932	42.498	0.131	0.131	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.101	-0.078	43.664	0.005	0.005	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.005	0.007	46.436	0.005	0.005	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.043	0.002	48.498	0.004	0.004	0.000	0.000	0.000	0.000
50	A	50	HIS	0	-0.060	-0.038	50.482	0.004	0.004	0.000	0.000	0.000	0.000
51	A	67	LEU	0	0.035	-0.001	41.678	0.000	0.000	0.000	0.000	0.000	0.000
52	A	68	ASP	-1	-0.795	-0.894	38.662	-0.160	-0.160	0.000	0.000	0.000	0.000
53	A	69	THR	0	-0.033	-0.015	36.914	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	70	LEU	0	0.042	0.011	30.006	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	71	VAL	0	-0.021	0.010	31.966	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	72	ALA	0	-0.018	-0.007	32.352	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	73	ASN	0	-0.114	-0.058	31.272	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	74	PHE	0	0.024	0.030	25.214	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	75	ASN	0	-0.128	-0.082	24.040	-0.016	-0.016	0.000	0.000	0.000	0.000
60	A	76	GLU	-1	-0.815	-0.930	17.618	-0.642	-0.642	0.000	0.000	0.000	0.000
61	A	77	GLU	-1	-0.954	-0.958	20.759	-0.341	-0.341	0.000	0.000	0.000	0.000
62	A	78	ASP	-1	-0.760	-0.909	22.418	-0.287	-0.287	0.000	0.000	0.000	0.000
63	A	79	ALA	0	0.012	0.016	21.154	0.006	0.006	0.000	0.000	0.000	0.000
64	A	80	ALA	0	0.000	0.004	18.318	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	81	ARG	1	0.810	0.905	19.476	0.240	0.240	0.000	0.000	0.000	0.000
66	A	82	ILE	0	0.039	0.001	22.420	0.009	0.009	0.000	0.000	0.000	0.000
67	A	83	LYS	1	0.915	0.978	15.733	0.758	0.758	0.000	0.000	0.000	0.000
68	A	84	THR	0	-0.158	-0.083	18.072	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	85	ILE	0	-0.034	-0.013	19.511	0.019	0.019	0.000	0.000	0.000	0.000
70	A	86	GLU	-1	-0.851	-0.910	20.751	-0.390	-0.390	0.000	0.000	0.000	0.000
71	A	87	ARG	1	0.823	0.891	14.270	0.597	0.597	0.000	0.000	0.000	0.000
72	A	88	THR	0	-0.079	-0.027	20.505	0.017	0.017	0.000	0.000	0.000	0.000
73	A	89	THR	0	0.020	0.006	23.255	0.026	0.026	0.000	0.000	0.000	0.000
74	A	90	ASN	0	-0.017	-0.020	25.849	-0.019	-0.019	0.000	0.000	0.000	0.000
75	A	91	HIS	0	-0.025	-0.016	27.961	0.023	0.023	0.000	0.000	0.000	0.000
76	A	92	ASP	-1	-0.927	-0.949	24.720	-0.297	-0.297	0.000	0.000	0.000	0.000
77	A	93	VAL	0	0.027	0.029	25.669	-0.019	-0.019	0.000	0.000	0.000	0.000
78	A	94	LYS	1	0.840	0.894	28.177	0.193	0.193	0.000	0.000	0.000	0.000
79	A	95	ALA	0	0.045	0.007	25.027	0.014	0.014	0.000	0.000	0.000	0.000
80	A	96	VAL	0	0.019	-0.007	26.845	0.003	0.003	0.000	0.000	0.000	0.000
81	A	97	GLU	-1	-0.849	-0.897	28.541	-0.162	-0.162	0.000	0.000	0.000	0.000
82	A	98	TYR	0	0.007	-0.009	28.643	0.009	0.009	0.000	0.000	0.000	0.000
83	A	99	PHE	0	0.051	0.039	26.843	0.007	0.007	0.000	0.000	0.000	0.000
84	A	100	LEU	0	0.015	0.005	29.137	0.011	0.011	0.000	0.000	0.000	0.000
85	A	101	LYS	1	0.852	0.957	32.300	0.147	0.147	0.000	0.000	0.000	0.000
86	A	102	GLU	-1	-0.798	-0.899	28.178	-0.213	-0.213	0.000	0.000	0.000	0.000
87	A	103	LYS	1	0.824	0.936	28.690	0.231	0.231	0.000	0.000	0.000	0.000
88	A	104	VAL	0	-0.015	-0.011	33.349	0.005	0.005	0.000	0.000	0.000	0.000
89	A	105	ALA	0	-0.049	-0.017	36.114	0.011	0.011	0.000	0.000	0.000	0.000
90	A	116	PHE	0	0.035	0.018	41.734	0.002	0.002	0.000	0.000	0.000	0.000
91	A	117	ILE	0	-0.017	-0.008	42.506	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	118	HIS	0	0.028	-0.010	40.845	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	119	PHE	0	0.006	0.006	37.205	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	120	ALA	0	0.008	-0.001	40.940	0.003	0.003	0.000	0.000	0.000	0.000
95	A	121	CYS	0	-0.037	-0.027	35.936	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	122	THR	0	-0.020	-0.001	37.101	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	123	SER	0	0.020	-0.011	34.549	-0.004	-0.004	0.000	0.000	0.000	0.000
98	A	124	GLU	-1	-0.892	-0.939	34.753	-0.184	-0.184	0.000	0.000	0.000	0.000
99	A	125	ASP	-1	-0.871	-0.935	36.203	-0.151	-0.151	0.000	0.000	0.000	0.000
100	A	126	ILE	0	-0.005	-0.005	35.273	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	127	ASN	0	0.021	0.007	30.489	-0.020	-0.020	0.000	0.000	0.000	0.000
102	A	128	ASN	0	0.039	0.026	33.032	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	129	LEU	0	0.003	0.008	34.825	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	130	SER	0	0.004	0.005	31.048	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	131	HIS	0	0.019	0.000	29.740	-0.021	-0.021	0.000	0.000	0.000	0.000
106	A	132	ALA	0	0.064	0.044	31.930	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	133	LEU	0	0.027	0.029	33.393	0.001	0.001	0.000	0.000	0.000	0.000
108	A	134	MET	0	-0.019	0.004	27.348	-0.010	-0.010	0.000	0.000	0.000	0.000
109	A	135	LEU	0	-0.026	-0.005	30.459	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	136	LYS	1	0.944	0.969	31.846	0.179	0.179	0.000	0.000	0.000	0.000
111	A	137	THR	0	-0.043	-0.036	31.069	0.010	0.010	0.000	0.000	0.000	0.000
112	A	138	ALA	0	-0.016	-0.006	28.993	0.002	0.002	0.000	0.000	0.000	0.000
113	A	139	ARG	1	0.799	0.906	30.413	0.160	0.160	0.000	0.000	0.000	0.000
114	A	140	ASP	-1	-0.804	-0.912	33.581	-0.153	-0.153	0.000	0.000	0.000	0.000
115	A	141	GLU	-1	-0.955	-0.984	31.964	-0.181	-0.181	0.000	0.000	0.000	0.000
116	A	142	VAL	0	-0.070	-0.030	27.044	-0.004	-0.004	0.000	0.000	0.000	0.000
117	A	143	ILE	0	-0.002	0.012	30.015	0.010	0.010	0.000	0.000	0.000	0.000
118	A	144	LEU	0	-0.004	0.011	31.486	0.009	0.009	0.000	0.000	0.000	0.000
119	A	145	PRO	0	0.021	0.004	32.650	0.010	0.010	0.000	0.000	0.000	0.000
120	A	146	TYR	0	0.003	-0.005	26.383	0.012	0.012	0.000	0.000	0.000	0.000
121	A	147	TRP	0	-0.009	0.002	31.997	0.015	0.015	0.000	0.000	0.000	0.000
122	A	148	ARG	1	0.799	0.869	34.838	0.119	0.119	0.000	0.000	0.000	0.000
123	A	149	GLN	0	-0.045	-0.004	31.379	0.014	0.014	0.000	0.000	0.000	0.000
124	A	150	VAL	0	0.059	0.010	32.399	0.008	0.008	0.000	0.000	0.000	0.000
125	A	151	ILE	0	-0.023	-0.011	35.234	0.008	0.008	0.000	0.000	0.000	0.000
126	A	152	ASN	0	-0.041	-0.039	38.717	0.009	0.009	0.000	0.000	0.000	0.000
127	A	153	ALA	0	0.059	0.035	36.379	0.006	0.006	0.000	0.000	0.000	0.000
128	A	154	VAL	0	-0.016	-0.004	37.553	0.005	0.005	0.000	0.000	0.000	0.000
129	A	155	LYS	1	0.861	0.927	39.905	0.094	0.094	0.000	0.000	0.000	0.000
130	A	156	ASP	-1	-0.882	-0.919	41.027	-0.072	-0.072	0.000	0.000	0.000	0.000
131	A	157	LEU	0	-0.038	-0.015	38.276	0.004	0.004	0.000	0.000	0.000	0.000
132	A	158	ALA	0	0.046	0.014	41.978	0.003	0.003	0.000	0.000	0.000	0.000
133	A	159	THR	0	-0.121	-0.072	44.920	0.005	0.005	0.000	0.000	0.000	0.000
134	A	160	GLN	0	-0.014	-0.012	43.701	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	161	TYR	0	0.000	-0.004	41.379	0.002	0.002	0.000	0.000	0.000	0.000
136	A	162	ARG	1	0.920	0.971	46.801	0.056	0.056	0.000	0.000	0.000	0.000
137	A	163	ASP	-1	-0.907	-0.953	50.175	-0.039	-0.039	0.000	0.000	0.000	0.000
138	A	164	ILE	0	-0.031	0.004	46.669	0.003	0.003	0.000	0.000	0.000	0.000
139	A	165	PRO	0	-0.010	0.011	49.612	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	166	LEU	0	-0.006	-0.013	46.208	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	167	LEU	0	-0.014	-0.001	47.926	0.002	0.002	0.000	0.000	0.000	0.000
142	A	168	SER	0	0.011	0.020	49.493	0.002	0.002	0.000	0.000	0.000	0.000
143	A	169	ARG	1	0.939	0.945	52.083	0.027	0.027	0.000	0.000	0.000	0.000
144	A	170	THR	0	-0.037	-0.010	52.789	0.003	0.003	0.000	0.000	0.000	0.000
145	A	171	HIS	0	0.040	0.022	54.985	0.000	0.000	0.000	0.000	0.000	0.000
146	A	172	GLY	0	0.026	0.013	58.359	0.001	0.001	0.000	0.000	0.000	0.000
147	A	173	GLN	0	-0.021	-0.032	54.892	0.000	0.000	0.000	0.000	0.000	0.000
148	A	174	PRO	0	0.003	0.026	56.282	0.000	0.000	0.000	0.000	0.000	0.000
149	A	175	ALA	0	0.027	0.032	52.917	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	176	THR	0	-0.026	-0.032	51.369	0.000	0.000	0.000	0.000	0.000	0.000
151	A	177	PRO	0	0.041	0.035	52.468	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	178	SER	0	-0.002	-0.014	50.554	0.000	0.000	0.000	0.000	0.000	0.000
153	A	179	THR	0	0.005	-0.033	50.638	0.001	0.001	0.000	0.000	0.000	0.000
154	A	180	LEU	0	0.039	0.024	42.807	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	181	GLY	0	0.126	0.050	46.043	0.001	0.001	0.000	0.000	0.000	0.000
156	A	182	LYS	1	0.855	0.933	46.959	0.047	0.047	0.000	0.000	0.000	0.000
157	A	183	GLU	-1	-0.930	-0.981	44.898	-0.072	-0.072	0.000	0.000	0.000	0.000
158	A	184	MET	0	0.060	0.047	41.776	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	185	ALA	0	-0.020	-0.010	43.490	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	186	ASN	0	-0.008	0.001	45.610	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	187	VAL	0	0.075	0.047	39.507	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	188	ALA	0	0.060	0.037	41.421	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	189	TYR	0	-0.038	-0.022	42.472	-0.004	-0.004	0.000	0.000	0.000	0.000
164	A	190	ARG	1	0.835	0.909	40.905	0.091	0.091	0.000	0.000	0.000	0.000
165	A	191	MET	0	0.015	0.014	35.886	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	192	GLU	-1	-0.807	-0.867	40.249	-0.106	-0.106	0.000	0.000	0.000	0.000
167	A	193	ARG	1	0.860	0.940	42.829	0.087	0.087	0.000	0.000	0.000	0.000
168	A	194	GLN	0	0.107	0.040	38.604	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	195	PHE	0	0.027	0.021	37.621	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	196	ARG	1	0.895	0.942	40.186	0.091	0.091	0.000	0.000	0.000	0.000
171	A	197	GLN	0	-0.019	-0.006	41.419	0.001	0.001	0.000	0.000	0.000	0.000
172	A	198	LEU	0	0.100	0.045	34.386	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	199	ASN	0	-0.009	-0.018	38.664	0.001	0.001	0.000	0.000	0.000	0.000
174	A	200	GLN	0	-0.099	-0.060	40.488	0.005	0.005	0.000	0.000	0.000	0.000
175	A	201	VAL	0	-0.017	0.008	38.211	0.003	0.003	0.000	0.000	0.000	0.000
176	A	202	GLU	-1	-0.889	-0.931	40.676	-0.119	-0.119	0.000	0.000	0.000	0.000
177	A	203	ILE	0	-0.027	-0.009	35.841	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	204	LEU	0	0.004	-0.003	39.631	0.001	0.001	0.000	0.000	0.000	0.000
179	A	205	GLY	0	0.042	0.019	40.010	-0.010	-0.010	0.000	0.000	0.000	0.000
180	A	206	LYS	1	0.872	0.973	41.748	0.117	0.117	0.000	0.000	0.000	0.000
181	A	207	ILE	0	0.058	0.027	42.122	-0.006	-0.006	0.000	0.000	0.000	0.000
182	A	208	ASN	0	-0.036	-0.028	44.153	0.007	0.007	0.000	0.000	0.000	0.000
183	A	209	GLY	0	0.062	0.042	44.589	0.004	0.004	0.000	0.000	0.000	0.000
184	A	210	ALA	0	-0.006	0.000	45.384	0.005	0.005	0.000	0.000	0.000	0.000
185	A	211	VAL	0	-0.023	-0.025	47.655	0.004	0.004	0.000	0.000	0.000	0.000
186	A	212	GLY	0	-0.017	0.007	49.219	0.003	0.003	0.000	0.000	0.000	0.000
187	A	213	ASN	0	-0.033	-0.031	48.928	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	214	TYR	0	0.047	0.009	39.950	0.000	0.000	0.000	0.000	0.000	0.000
189	A	215	ASN	0	-0.013	0.003	42.033	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	216	ALA	0	0.026	0.022	45.954	0.004	0.004	0.000	0.000	0.000	0.000
191	A	217	HIS	0	0.019	0.003	45.214	0.002	0.002	0.000	0.000	0.000	0.000
192	A	218	ILE	0	0.037	0.007	45.855	0.003	0.003	0.000	0.000	0.000	0.000
193	A	219	ALA	0	0.005	0.021	48.353	0.002	0.002	0.000	0.000	0.000	0.000
194	A	220	ALA	0	0.013	0.004	49.429	0.003	0.003	0.000	0.000	0.000	0.000
195	A	221	TYR	0	-0.045	-0.033	48.324	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	222	PRO	0	-0.047	-0.020	52.142	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	223	GLU	-1	-0.944	-0.974	54.346	-0.074	-0.074	0.000	0.000	0.000	0.000
198	A	224	VAL	0	-0.008	0.000	51.096	0.000	0.000	0.000	0.000	0.000	0.000
199	A	225	ASP	-1	-0.901	-0.936	54.287	-0.082	-0.082	0.000	0.000	0.000	0.000
200	A	226	TRP	0	0.040	-0.010	46.637	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	227	HIS	0	-0.062	-0.007	49.861	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	228	GLN	0	0.064	0.020	50.402	0.003	0.003	0.000	0.000	0.000	0.000
203	A	229	PHE	0	0.072	0.068	46.171	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	230	SER	0	-0.041	-0.036	46.242	-0.006	-0.006	0.000	0.000	0.000	0.000
205	A	231	GLU	-1	-0.950	-0.976	46.156	-0.101	-0.101	0.000	0.000	0.000	0.000
206	A	232	GLU	-1	-0.901	-0.970	47.438	-0.098	-0.098	0.000	0.000	0.000	0.000
207	A	233	PHE	0	-0.062	-0.005	39.396	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	234	VAL	0	0.010	-0.008	42.229	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	235	THR	0	0.059	0.032	42.381	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	236	SER	0	-0.077	-0.009	42.979	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	237	LEU	0	-0.067	-0.034	37.990	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	238	GLY	0	-0.086	-0.059	39.241	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	239	ILE	0	-0.083	-0.025	37.501	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	240	GLN	0	-0.061	-0.037	41.287	0.011	0.011	0.000	0.000	0.000	0.000
215	A	241	TRP	0	0.017	-0.022	43.569	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	242	ASN	0	-0.009	-0.053	45.657	0.006	0.006	0.000	0.000	0.000	0.000
217	A	243	PRO	0	0.058	0.000	47.112	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	244	TYR	0	0.086	0.017	48.732	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	245	THR	0	-0.155	-0.094	49.121	0.004	0.004	0.000	0.000	0.000	0.000
220	A	246	THR	0	-0.018	0.081	44.849	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	247	GLN	0	0.056	0.029	44.693	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	248	ILE	0	-0.044	-0.035	42.342	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	249	GLU	-1	-0.816	-0.890	38.774	-0.142	-0.142	0.000	0.000	0.000	0.000
224	A	250	PRO	0	-0.074	-0.052	38.576	-0.007	-0.007	0.000	0.000	0.000	0.000
225	A	251	HIS	0	-0.068	-0.029	31.860	-0.011	-0.011	0.000	0.000	0.000	0.000
226	A	252	ASP	-1	-0.830	-0.923	34.283	-0.214	-0.214	0.000	0.000	0.000	0.000
227	A	253	TYR	0	0.110	0.047	34.408	0.004	0.004	0.000	0.000	0.000	0.000
228	A	254	ILE	0	-0.040	-0.019	30.823	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	255	ALA	0	0.080	0.039	33.829	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	256	GLU	-1	-0.928	-0.941	35.219	-0.140	-0.140	0.000	0.000	0.000	0.000
231	A	257	LEU	0	-0.021	-0.020	33.599	0.005	0.005	0.000	0.000	0.000	0.000
232	A	258	PHE	0	-0.047	-0.029	28.020	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	259	ASP	-1	-0.887	-0.949	33.045	-0.162	-0.162	0.000	0.000	0.000	0.000
234	A	260	CYS	0	-0.161	-0.064	35.777	0.011	0.011	0.000	0.000	0.000	0.000
235	A	261	ILE	0	0.067	0.012	30.342	0.005	0.005	0.000	0.000	0.000	0.000
236	A	262	ALA	0	0.011	0.022	31.945	0.004	0.004	0.000	0.000	0.000	0.000
237	A	263	ARG	1	0.910	0.958	33.229	0.143	0.143	0.000	0.000	0.000	0.000
238	A	264	PHE	0	-0.008	-0.011	32.885	0.009	0.009	0.000	0.000	0.000	0.000
239	A	265	ASN	0	0.014	0.006	28.782	0.013	0.013	0.000	0.000	0.000	0.000
240	A	266	THR	0	-0.016	-0.005	32.780	0.003	0.003	0.000	0.000	0.000	0.000
241	A	267	ILE	0	-0.074	-0.036	34.900	0.009	0.009	0.000	0.000	0.000	0.000
242	A	268	LEU	0	0.001	-0.007	31.109	0.007	0.007	0.000	0.000	0.000	0.000
243	A	269	ILE	0	0.020	0.016	30.835	0.005	0.005	0.000	0.000	0.000	0.000
244	A	270	ASP	-1	-0.846	-0.919	33.520	-0.085	-0.085	0.000	0.000	0.000	0.000
245	A	271	PHE	0	0.019	0.002	34.927	0.007	0.007	0.000	0.000	0.000	0.000
246	A	272	ASP	-1	-0.795	-0.901	31.089	-0.128	-0.128	0.000	0.000	0.000	0.000
247	A	273	ARG	1	0.791	0.887	34.282	0.109	0.109	0.000	0.000	0.000	0.000
248	A	274	ASP	-1	-0.888	-0.920	36.182	-0.070	-0.070	0.000	0.000	0.000	0.000
249	A	275	VAL	0	-0.006	-0.008	35.801	0.008	0.008	0.000	0.000	0.000	0.000
250	A	276	TRP	0	-0.026	-0.002	32.584	0.013	0.013	0.000	0.000	0.000	0.000
251	A	277	GLY	0	0.095	0.041	35.643	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	278	TYR	0	-0.019	-0.016	38.827	0.007	0.007	0.000	0.000	0.000	0.000
253	A	279	ILE	0	-0.078	-0.053	35.582	0.006	0.006	0.000	0.000	0.000	0.000
254	A	280	ALA	0	0.001	0.010	38.111	0.003	0.003	0.000	0.000	0.000	0.000
255	A	281	LEU	0	-0.016	-0.003	39.199	0.005	0.005	0.000	0.000	0.000	0.000
256	A	282	ASN	0	-0.066	-0.048	41.229	0.005	0.005	0.000	0.000	0.000	0.000
257	A	283	HIS	0	-0.039	-0.002	36.173	0.006	0.006	0.000	0.000	0.000	0.000
258	A	284	PHE	0	0.002	-0.001	41.520	0.002	0.002	0.000	0.000	0.000	0.000
259	A	285	LYS	1	0.864	0.937	44.389	0.024	0.024	0.000	0.000	0.000	0.000
260	A	286	GLN	0	0.050	0.035	41.341	0.001	0.001	0.000	0.000	0.000	0.000
261	A	302	VAL	0	-0.007	-0.021	34.240	0.002	0.002	0.000	0.000	0.000	0.000
262	A	303	ASN	0	0.007	-0.014	29.416	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	304	PRO	0	0.022	0.040	31.240	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	305	ILE	0	0.077	0.034	24.653	-0.009	-0.009	0.000	0.000	0.000	0.000
265	A	306	ASP	-1	-0.904	-0.970	26.643	-0.109	-0.109	0.000	0.000	0.000	0.000
266	A	307	PHE	0	0.021	-0.010	27.861	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	308	GLU	-1	-0.889	-0.933	27.650	-0.089	-0.089	0.000	0.000	0.000	0.000
268	A	309	ASN	0	-0.047	-0.019	23.051	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	310	SER	0	-0.052	-0.019	25.322	-0.025	-0.025	0.000	0.000	0.000	0.000
270	A	311	GLU	-1	-0.876	-0.944	27.402	-0.129	-0.129	0.000	0.000	0.000	0.000
271	A	312	GLY	0	-0.004	-0.022	24.736	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	313	ASN	0	-0.071	-0.057	21.118	-0.042	-0.042	0.000	0.000	0.000	0.000
273	A	314	LEU	0	0.028	0.038	24.034	-0.018	-0.018	0.000	0.000	0.000	0.000
274	A	315	GLY	0	0.023	0.024	27.368	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	316	LEU	0	-0.007	-0.005	20.426	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	317	SER	0	-0.006	-0.032	24.537	-0.011	-0.011	0.000	0.000	0.000	0.000
277	A	318	ASN	0	0.034	0.000	25.774	-0.015	-0.015	0.000	0.000	0.000	0.000
278	A	319	ALA	0	-0.018	0.012	25.348	0.003	0.003	0.000	0.000	0.000	0.000
279	A	320	VAL	0	-0.019	-0.005	22.144	0.000	0.000	0.000	0.000	0.000	0.000
280	A	321	LEU	0	-0.018	0.001	25.330	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	322	HIS	0	-0.011	-0.013	28.125	0.008	0.008	0.000	0.000	0.000	0.000
282	A	323	HIS	0	0.045	0.024	25.311	0.017	0.017	0.000	0.000	0.000	0.000
283	A	324	LEU	0	-0.093	-0.065	24.124	0.006	0.006	0.000	0.000	0.000	0.000
284	A	325	ALA	0	0.031	0.020	28.287	0.004	0.004	0.000	0.000	0.000	0.000
285	A	326	ASN	0	-0.033	-0.017	31.641	0.004	0.004	0.000	0.000	0.000	0.000
286	A	327	LYS	1	0.806	0.921	27.581	0.248	0.248	0.000	0.000	0.000	0.000
287	A	328	LEU	0	0.061	0.038	31.115	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	338	THR	0	0.017	-0.007	28.741	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	339	ASP	-1	-0.803	-0.904	28.132	-0.257	-0.257	0.000	0.000	0.000	0.000
290	A	340	SER	0	0.029	0.011	24.008	-0.033	-0.033	0.000	0.000	0.000	0.000
291	A	341	THR	0	-0.002	-0.018	21.140	-0.049	-0.049	0.000	0.000	0.000	0.000
292	A	342	VAL	0	0.006	0.015	22.691	-0.029	-0.029	0.000	0.000	0.000	0.000
293	A	343	LEU	0	-0.012	-0.017	25.152	-0.014	-0.014	0.000	0.000	0.000	0.000
294	A	344	ARG	1	0.917	0.956	18.281	0.523	0.523	0.000	0.000	0.000	0.000
295	A	345	ASN	0	-0.073	-0.031	19.300	-0.094	-0.094	0.000	0.000	0.000	0.000
296	A	346	LEU	0	0.037	0.029	21.954	0.017	0.017	0.000	0.000	0.000	0.000
297	A	347	GLY	0	0.032	0.008	22.675	0.022	0.022	0.000	0.000	0.000	0.000
298	A	348	VAL	0	0.032	0.027	18.625	0.007	0.007	0.000	0.000	0.000	0.000
299	A	349	GLY	0	0.031	0.012	21.235	0.015	0.015	0.000	0.000	0.000	0.000
300	A	350	ILE	0	0.041	0.016	24.354	0.025	0.025	0.000	0.000	0.000	0.000
301	A	351	GLY	0	0.007	-0.013	21.157	0.017	0.017	0.000	0.000	0.000	0.000
302	A	352	TYR	0	-0.041	-0.020	18.388	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	353	ALA	0	0.034	0.024	22.801	0.021	0.021	0.000	0.000	0.000	0.000
304	A	354	LEU	0	-0.014	0.011	23.867	0.018	0.018	0.000	0.000	0.000	0.000
305	A	355	ILE	0	-0.025	0.005	19.620	0.019	0.019	0.000	0.000	0.000	0.000
306	A	356	ALA	0	0.006	0.012	23.337	0.022	0.022	0.000	0.000	0.000	0.000
307	A	357	TYR	0	0.017	-0.004	26.350	0.016	0.016	0.000	0.000	0.000	0.000
308	A	358	GLN	0	-0.019	-0.027	22.866	0.004	0.004	0.000	0.000	0.000	0.000
309	A	359	SER	0	-0.071	-0.042	24.385	0.016	0.016	0.000	0.000	0.000	0.000
310	A	360	THR	0	0.006	-0.002	26.874	0.010	0.010	0.000	0.000	0.000	0.000
311	A	361	LEU	0	-0.072	-0.045	29.897	0.009	0.009	0.000	0.000	0.000	0.000
312	A	362	LYS	1	0.830	0.948	25.268	0.122	0.122	0.000	0.000	0.000	0.000
313	A	363	GLY	0	0.002	-0.001	29.754	0.012	0.012	0.000	0.000	0.000	0.000
314	A	364	VAL	0	0.046	0.031	31.829	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	365	SER	0	-0.022	0.001	33.195	-0.002	-0.002	0.000	0.000	0.000	0.000
316	A	366	LYS	1	0.901	0.945	29.859	0.077	0.077	0.000	0.000	0.000	0.000

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