FMO DATABASE

FMODB ID: 6NY8Z

Calculation Name: 1UJN-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UJN

Chain ID: A

ChEMBL ID:

UniProt ID: P83703

Base Structure: X-ray

Registration Date: 2023-06-22

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	338
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4995371.965006
FMO2-HF: Nuclear repulsion	4871914.117377
FMO2-HF: Total energy	-123457.847629
FMO2-MP2: Total energy	-123830.305047

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.
-24.734	-25.51	34.307	-12.175	-21.356	-0.083

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 : -0.071 / q_NPA : -0.022

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	ARG	1	0.974	0.978	3.741	0.413	3.452	0.001	-1.366	-1.674	0.005
4	A	4	LEU	0	-0.039	-0.013	4.889	-0.376	-0.317	-0.001	-0.007	-0.051	0.000
5	A	5	GLU	-1	-0.959	-0.997	8.578	0.158	0.158	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.007	0.023	11.460	-0.084	-0.084	0.000	0.000	0.000	0.000
7	A	7	ARG	1	0.885	0.920	14.773	0.070	0.070	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.868	-0.910	17.505	0.032	0.032	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.109	-0.066	20.188	0.006	0.006	0.000	0.000	0.000	0.000
10	A	10	VAL	0	0.024	-0.002	19.051	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	11	PRO	0	-0.014	0.000	16.268	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.044	-0.054	12.688	0.014	0.014	0.000	0.000	0.000	0.000
13	A	13	PRO	0	-0.030	0.003	8.208	-0.087	-0.087	0.000	0.000	0.000	0.000
14	A	14	ILE	0	0.025	0.005	8.247	0.186	0.186	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.034	-0.023	2.675	-1.924	-1.231	1.987	-0.643	-2.038	0.004
16	A	16	VAL	0	0.000	-0.006	3.934	-1.067	-0.337	0.087	-0.231	-0.587	-0.001
17	A	17	GLY	0	0.081	0.022	2.228	-2.553	-0.569	3.323	-2.661	-2.645	-0.012
18	A	18	GLU	-1	-0.967	-0.969	3.095	-0.884	-1.278	0.365	1.182	-1.152	-0.004
19	A	19	GLY	0	-0.005	-0.016	2.850	-1.541	-0.122	0.892	-0.887	-1.424	-0.010
20	A	20	VAL	0	-0.024	-0.036	2.344	-1.377	-1.469	6.691	-2.183	-4.416	-0.013
21	A	21	LEU	0	0.007	-0.002	3.176	1.372	0.108	0.103	1.477	-0.316	-0.001
22	A	22	LYS	1	0.855	0.952	2.150	-2.295	-3.572	4.295	-0.960	-2.057	0.007
23	A	23	GLU	-1	-0.916	-0.969	2.886	-0.097	1.001	0.197	-0.296	-0.999	-0.002
24	A	24	VAL	0	-0.073	-0.019	5.782	-0.172	-0.172	0.000	0.000	0.000	0.000
25	A	25	PRO	0	-0.017	-0.005	8.791	-0.162	-0.162	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.011	0.002	12.046	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.006	0.002	14.386	-0.029	-0.029	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.022	0.011	17.052	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	29	GLY	0	-0.009	-0.006	20.278	-0.036	-0.036	0.000	0.000	0.000	0.000
30	A	30	PRO	0	-0.035	-0.013	21.362	0.022	0.022	0.000	0.000	0.000	0.000
31	A	31	ALA	0	0.042	0.020	19.288	0.016	0.016	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.003	0.005	20.823	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.025	0.004	15.376	0.028	0.028	0.000	0.000	0.000	0.000
34	A	34	LEU	0	0.014	0.013	19.288	-0.035	-0.035	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.009	-0.007	17.962	0.040	0.040	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.806	-0.895	18.592	0.210	0.210	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.950	0.946	19.574	-0.168	-0.168	0.000	0.000	0.000	0.000
38	A	38	ARG	1	0.935	0.971	17.794	-0.238	-0.238	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.057	-0.028	15.099	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.835	-0.913	16.300	0.281	0.281	0.000	0.000	0.000	0.000
41	A	41	GLY	0	0.001	0.004	17.008	0.015	0.015	0.000	0.000	0.000	0.000
42	A	42	PHE	0	0.018	0.000	8.295	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.013	0.009	13.218	0.054	0.054	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.010	-0.020	15.446	0.027	0.027	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.870	-0.903	10.299	0.600	0.600	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.011	-0.012	10.635	0.030	0.030	0.000	0.000	0.000	0.000
47	A	47	ALA	0	-0.011	-0.002	12.683	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.927	0.959	15.668	-0.355	-0.355	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.043	-0.020	11.193	-0.024	-0.024	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.010	0.000	11.029	-0.007	-0.007	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.003	0.023	14.469	-0.036	-0.036	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.042	-0.016	16.731	-0.035	-0.035	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.940	0.956	19.324	-0.262	-0.262	0.000	0.000	0.000	0.000
54	A	54	HIS	0	0.006	0.020	22.664	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.030	0.007	19.155	0.022	0.022	0.000	0.000	0.000	0.000
56	A	56	LEU	0	-0.018	0.000	22.437	-0.027	-0.027	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.029	0.022	22.614	0.019	0.019	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.055	-0.058	23.086	-0.025	-0.025	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.025	-0.006	23.650	0.013	0.013	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.091	0.056	22.946	0.003	0.003	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.006	-0.003	23.775	-0.016	-0.016	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.809	-0.945	25.873	0.129	0.129	0.000	0.000	0.000	0.000
63	A	63	ALA	0	-0.010	0.010	28.345	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.004	-0.001	25.587	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.775	0.879	25.038	-0.139	-0.139	0.000	0.000	0.000	0.000
66	A	66	SER	0	0.036	0.022	28.433	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	67	LEU	0	0.089	0.020	31.418	0.008	0.008	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.923	-0.943	33.889	0.111	0.111	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.022	-0.014	27.738	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	TYR	0	-0.017	-0.025	28.875	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.049	0.025	30.315	0.006	0.006	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.946	0.982	28.783	-0.160	-0.160	0.000	0.000	0.000	0.000
73	A	73	VAL	0	-0.027	-0.024	25.474	0.005	0.005	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.019	0.009	28.643	0.007	0.007	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.010	0.003	30.409	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	76	TRP	0	-0.023	0.004	23.619	0.001	0.001	0.000	0.000	0.000	0.000
77	A	77	LEU	0	-0.023	-0.021	24.957	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.011	0.001	28.856	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.969	-0.968	32.383	0.139	0.139	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.867	0.935	27.757	-0.184	-0.184	0.000	0.000	0.000	0.000
81	A	81	GLY	0	-0.010	0.008	30.786	0.001	0.001	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.047	-0.022	24.925	0.004	0.004	0.000	0.000	0.000	0.000
83	A	83	PRO	0	0.043	0.033	27.329	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	84	ARG	1	1.006	0.984	27.301	-0.124	-0.124	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.009	-0.006	25.164	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.023	0.004	23.416	0.018	0.018	0.000	0.000	0.000	0.000
87	A	87	THR	0	0.011	0.002	17.112	0.008	0.008	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.038	-0.018	20.196	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.010	-0.004	13.987	0.035	0.035	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.001	-0.003	15.813	-0.052	-0.052	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.025	0.011	13.001	0.075	0.075	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.014	-0.012	14.749	-0.073	-0.073	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.032	0.019	15.373	0.046	0.046	0.000	0.000	0.000	0.000
94	A	94	GLY	0	0.060	0.017	17.554	0.011	0.011	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.064	0.034	19.696	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.001	-0.001	18.976	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.028	-0.006	16.069	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.807	-0.872	19.307	0.185	0.185	0.000	0.000	0.000	0.000
99	A	99	LEU	0	0.000	-0.010	22.787	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	100	GLY	0	0.001	-0.018	21.281	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.037	0.013	21.380	0.005	0.005	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.034	0.019	21.973	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	103	VAL	0	0.006	-0.004	24.798	-0.013	-0.013	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.026	-0.008	22.358	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.006	0.007	24.377	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.010	0.000	26.105	-0.017	-0.017	0.000	0.000	0.000	0.000
107	A	107	TYR	0	-0.001	-0.005	27.341	-0.016	-0.016	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.051	-0.019	28.969	0.003	0.003	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.866	0.920	31.220	-0.106	-0.106	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.022	0.022	26.962	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.066	-0.014	23.434	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.028	0.017	19.369	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.013	-0.033	17.798	0.011	0.011	0.000	0.000	0.000	0.000
114	A	114	LEU	0	0.000	0.018	12.694	0.024	0.024	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.016	0.007	13.337	-0.065	-0.065	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.018	0.005	9.010	0.206	0.206	0.000	0.000	0.000	0.000
117	A	117	PRO	0	-0.004	-0.004	10.114	-0.146	-0.146	0.000	0.000	0.000	0.000
118	A	118	THR	0	-0.010	-0.009	10.802	0.058	0.058	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.000	-0.001	12.992	-0.087	-0.087	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.044	-0.003	13.721	0.066	0.066	0.000	0.000	0.000	0.000
121	A	121	LEU	0	0.054	0.034	15.040	0.003	0.003	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.047	-0.024	14.870	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.001	0.000	9.767	0.034	0.034	0.000	0.000	0.000	0.000
124	A	124	VAL	0	-0.022	-0.003	12.858	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.877	-0.941	14.994	0.060	0.060	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.000	0.002	16.643	-0.009	-0.009	0.000	0.000	0.000	0.000
127	A	127	SER	0	-0.040	-0.014	12.518	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	128	VAL	0	0.061	0.050	14.469	0.015	0.015	0.000	0.000	0.000	0.000
129	A	129	GLY	0	-0.020	-0.019	16.982	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.037	0.016	19.472	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.922	0.970	21.040	-0.091	-0.091	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.026	0.002	21.820	0.020	0.020	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.037	-0.008	24.209	-0.020	-0.020	0.000	0.000	0.000	0.000
134	A	134	ILE	0	-0.072	-0.034	26.857	0.013	0.013	0.000	0.000	0.000	0.000
135	A	135	ASN	0	-0.038	-0.025	29.521	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.008	0.002	32.392	0.004	0.004	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.024	-0.007	36.138	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.869	-0.942	38.834	0.059	0.059	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.010	-0.011	36.753	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.853	0.924	30.935	-0.083	-0.083	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.010	0.004	28.125	0.007	0.007	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.029	0.032	30.855	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.005	0.009	32.198	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.030	0.001	28.940	0.009	0.009	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.034	-0.005	27.123	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	146	PHE	0	-0.019	0.016	24.659	0.009	0.009	0.000	0.000	0.000	0.000
147	A	147	HIS	0	-0.008	-0.006	22.582	-0.018	-0.018	0.000	0.000	0.000	0.000
148	A	148	PHE	0	0.013	0.007	18.567	0.012	0.012	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.036	0.010	14.817	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.029	-0.003	15.588	0.021	0.021	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.030	0.003	11.726	0.010	0.010	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.053	-0.011	9.695	-0.103	-0.103	0.000	0.000	0.000	0.000
153	A	153	TYR	0	0.014	0.003	5.952	0.247	0.247	0.000	0.000	0.000	0.000
154	A	154	ALA	0	0.031	-0.001	6.498	-0.570	-0.570	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.784	-0.876	4.737	0.914	1.106	-0.001	-0.009	-0.183	0.000
156	A	156	LEU	0	0.063	0.025	5.446	-0.258	-0.258	0.000	0.000	0.000	0.000
157	A	157	ARG	1	0.820	0.895	7.043	-0.727	-0.727	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.025	-0.020	9.024	-0.078	-0.078	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.010	-0.015	10.602	-0.067	-0.067	0.000	0.000	0.000	0.000
160	A	160	LYS	1	0.944	0.975	10.447	-0.415	-0.415	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.024	-0.011	14.569	-0.031	-0.031	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.073	-0.009	15.532	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.037	0.021	17.826	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	164	LEU	0	0.067	0.028	20.390	0.001	0.001	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.054	0.012	21.673	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.050	0.027	19.439	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	PHE	0	-0.036	-0.018	14.040	0.013	0.013	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.926	0.964	18.246	0.016	0.016	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.852	-0.923	20.673	0.066	0.066	0.000	0.000	0.000	0.000
170	A	170	GLY	0	-0.015	-0.013	17.741	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.049	-0.028	15.276	-0.022	-0.022	0.000	0.000	0.000	0.000
172	A	172	VAL	0	0.017	0.019	18.415	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	173	GLU	-1	-0.817	-0.926	18.991	0.012	0.012	0.000	0.000	0.000	0.000
174	A	174	ALA	0	-0.019	-0.006	16.283	-0.016	-0.016	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.049	0.024	18.089	-0.032	-0.032	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.833	0.924	20.948	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	177	HIS	0	0.004	-0.005	16.973	-0.016	-0.016	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.014	0.009	20.482	-0.021	-0.021	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.005	0.002	21.121	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.035	-0.005	23.249	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	ALA	0	-0.052	-0.033	20.958	0.002	0.002	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.029	0.016	23.019	-0.007	-0.007	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.885	-0.921	17.345	-0.483	-0.483	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.855	-0.951	20.350	-0.216	-0.216	0.000	0.000	0.000	0.000
185	A	185	ALA	0	-0.037	-0.014	15.922	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.079	-0.040	14.774	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.007	0.008	17.792	0.042	0.042	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.906	0.969	17.397	0.335	0.335	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.031	-0.007	17.457	-0.041	-0.041	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.899	-0.961	18.895	-0.121	-0.121	0.000	0.000	0.000	0.000
191	A	191	ASP	-1	-0.788	-0.854	16.610	-0.283	-0.283	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.083	-0.030	13.348	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	193	THR	0	0.023	0.003	15.100	0.057	0.057	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.008	-0.017	13.855	-0.036	-0.036	0.000	0.000	0.000	0.000
195	A	195	GLN	0	0.036	0.007	12.482	0.014	0.014	0.000	0.000	0.000	0.000
196	A	196	SER	0	-0.022	0.012	12.380	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	197	PRO	0	0.072	0.037	9.537	-0.046	-0.046	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.763	0.838	8.250	0.205	0.205	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.005	-0.004	9.543	-0.107	-0.107	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.793	-0.885	1.782	-14.423	-21.386	16.368	-5.591	-3.814	-0.056
201	A	201	ALA	0	0.030	0.009	6.405	0.004	0.004	0.000	0.000	0.000	0.000
202	A	202	PHE	0	-0.035	-0.007	7.673	0.215	0.215	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.033	-0.005	8.887	0.122	0.122	0.000	0.000	0.000	0.000
204	A	204	ALA	0	0.023	0.022	6.908	0.196	0.196	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.884	0.927	8.966	0.817	0.817	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.023	-0.002	12.173	0.107	0.107	0.000	0.000	0.000	0.000
207	A	207	VAL	0	-0.013	-0.004	10.754	0.046	0.046	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.026	0.007	12.403	0.045	0.045	0.000	0.000	0.000	0.000
209	A	209	VAL	0	-0.063	-0.019	13.955	0.026	0.026	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.862	0.934	16.817	-0.079	-0.079	0.000	0.000	0.000	0.000
211	A	211	VAL	0	0.013	0.013	13.503	0.030	0.030	0.000	0.000	0.000	0.000
212	A	212	ARG	1	0.973	0.987	16.741	0.342	0.342	0.000	0.000	0.000	0.000
213	A	213	VAL	0	-0.015	-0.002	19.248	0.017	0.017	0.000	0.000	0.000	0.000
214	A	214	THR	0	-0.069	-0.052	19.961	0.022	0.022	0.000	0.000	0.000	0.000
215	A	215	GLU	-1	-0.835	-0.917	17.666	-0.045	-0.045	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.934	-0.951	21.933	-0.116	-0.116	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.768	-0.875	24.717	-0.021	-0.021	0.000	0.000	0.000	0.000
218	A	218	PRO	0	0.064	0.020	25.297	0.012	0.012	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.056	-0.044	26.630	0.012	0.012	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.938	-0.969	28.556	0.021	0.021	0.000	0.000	0.000	0.000
221	A	221	LYS	1	0.901	0.952	30.152	0.006	0.006	0.000	0.000	0.000	0.000
222	A	222	GLY	0	-0.093	-0.068	30.567	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.987	0.967	26.235	0.121	0.121	0.000	0.000	0.000	0.000
224	A	224	ARG	1	0.979	1.025	23.998	-0.038	-0.038	0.000	0.000	0.000	0.000
225	A	225	ARG	1	0.949	0.993	26.665	0.041	0.041	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.024	-0.025	26.906	0.002	0.002	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.011	-0.001	22.183	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.030	-0.001	25.634	0.015	0.015	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.024	0.013	26.617	0.003	0.003	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.007	0.008	28.017	0.003	0.003	0.000	0.000	0.000	0.000
231	A	231	HIS	0	-0.044	-0.046	25.601	0.017	0.017	0.000	0.000	0.000	0.000
232	A	232	THR	0	-0.006	0.019	30.739	0.006	0.006	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.031	0.018	34.412	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.026	0.014	31.463	0.003	0.003	0.000	0.000	0.000	0.000
235	A	235	HIS	0	0.041	0.014	32.505	0.007	0.007	0.000	0.000	0.000	0.000
236	A	236	ALA	0	0.019	0.001	33.642	0.004	0.004	0.000	0.000	0.000	0.000
237	A	237	LEU	0	-0.013	-0.001	34.019	0.001	0.001	0.000	0.000	0.000	0.000
238	A	238	GLU	-1	-0.841	-0.927	29.730	0.058	0.058	0.000	0.000	0.000	0.000
239	A	239	ALA	0	-0.020	0.001	34.216	0.004	0.004	0.000	0.000	0.000	0.000
240	A	240	GLN	0	0.005	0.007	37.208	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.064	-0.034	35.464	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	ARG	1	0.889	0.935	37.119	-0.036	-0.036	0.000	0.000	0.000	0.000
243	A	243	HIS	0	-0.005	-0.013	32.423	0.007	0.007	0.000	0.000	0.000	0.000
244	A	244	ALA	0	-0.017	0.013	32.192	0.006	0.006	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.043	-0.015	31.351	0.002	0.002	0.000	0.000	0.000	0.000
246	A	246	PRO	0	0.019	0.013	26.602	0.002	0.002	0.000	0.000	0.000	0.000
247	A	247	HIS	1	0.951	0.975	24.260	-0.068	-0.068	0.000	0.000	0.000	0.000
248	A	248	GLY	0	0.031	0.010	24.264	-0.011	-0.011	0.000	0.000	0.000	0.000
249	A	249	MET	0	-0.022	-0.006	25.095	-0.019	-0.019	0.000	0.000	0.000	0.000
250	A	250	ALA	0	0.010	0.013	28.066	-0.011	-0.011	0.000	0.000	0.000	0.000
251	A	251	VAL	0	0.003	0.007	25.195	-0.009	-0.009	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.019	0.009	26.828	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	253	TYR	0	0.007	-0.020	28.168	-0.011	-0.011	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.021	0.014	31.069	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.043	-0.036	25.532	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	256	LEU	0	0.018	0.023	30.209	-0.008	-0.008	0.000	0.000	0.000	0.000
257	A	257	TYR	0	-0.026	-0.022	32.834	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.020	0.000	31.827	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.006	-0.001	32.009	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	260	LEU	0	-0.031	-0.002	33.771	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.035	-0.014	36.419	0.001	0.001	0.000	0.000	0.000	0.000
262	A	262	GLY	0	0.006	-0.005	35.740	0.000	0.000	0.000	0.000	0.000	0.000
263	A	263	ARG	1	0.973	0.995	36.791	0.050	0.050	0.000	0.000	0.000	0.000
264	A	264	ALA	0	-0.024	-0.010	38.625	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.094	-0.042	39.204	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	GLY	0	-0.008	0.002	41.090	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.072	-0.030	36.631	-0.004	-0.004	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.937	-0.986	32.180	-0.123	-0.123	0.000	0.000	0.000	0.000
269	A	269	ASP	-1	-0.861	-0.950	34.799	-0.079	-0.079	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.010	0.000	29.307	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	271	LEU	0	-0.017	-0.012	30.855	0.000	0.000	0.000	0.000	0.000	0.000
272	A	272	PRO	0	-0.014	0.003	30.927	0.001	0.001	0.000	0.000	0.000	0.000
273	A	273	PRO	0	-0.003	-0.009	26.337	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	VAL	0	0.031	0.021	27.024	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	ARG	1	0.866	0.932	28.884	0.071	0.071	0.000	0.000	0.000	0.000
276	A	276	ARG	1	0.958	0.985	25.706	0.142	0.142	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.019	0.006	23.298	0.005	0.005	0.000	0.000	0.000	0.000
278	A	278	LEU	0	0.022	-0.006	26.043	0.010	0.010	0.000	0.000	0.000	0.000
279	A	279	LEU	0	0.002	0.010	28.974	0.009	0.009	0.000	0.000	0.000	0.000
280	A	280	TRP	0	-0.014	0.001	19.595	0.011	0.011	0.000	0.000	0.000	0.000
281	A	281	LEU	0	-0.062	-0.037	23.979	0.009	0.009	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.062	-0.013	26.103	0.012	0.012	0.000	0.000	0.000	0.000
283	A	283	PRO	0	0.006	-0.001	29.292	0.009	0.009	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.011	-0.004	30.467	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	285	PRO	0	0.038	0.012	33.327	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.014	0.008	34.914	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	PRO	0	-0.022	0.004	38.274	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	288	PRO	0	0.003	-0.009	41.705	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.004	-0.008	39.665	0.002	0.002	0.000	0.000	0.000	0.000
290	A	290	ALA	0	0.027	0.022	44.194	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	291	PHE	0	-0.007	-0.019	43.552	0.001	0.001	0.000	0.000	0.000	0.000
292	A	292	GLU	-1	-0.831	-0.939	46.073	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.901	-0.942	46.237	0.009	0.009	0.000	0.000	0.000	0.000
294	A	294	LEU	0	-0.067	-0.026	39.733	0.003	0.003	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.003	-0.018	42.902	0.002	0.002	0.000	0.000	0.000	0.000
296	A	296	PRO	0	-0.012	0.012	44.031	0.001	0.001	0.000	0.000	0.000	0.000
297	A	297	TYR	0	-0.028	-0.010	39.338	0.004	0.004	0.000	0.000	0.000	0.000
298	A	298	LEU	0	-0.079	-0.027	38.868	0.000	0.000	0.000	0.000	0.000	0.000
299	A	308	SER	0	0.008	-0.007	44.042	0.000	0.000	0.000	0.000	0.000	0.000
300	A	309	LEU	0	0.057	0.040	40.120	0.000	0.000	0.000	0.000	0.000	0.000
301	A	310	HIS	0	-0.046	-0.034	37.421	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	311	TRP	0	0.040	0.006	35.853	0.003	0.003	0.000	0.000	0.000	0.000
303	A	312	VAL	0	-0.016	-0.003	29.849	-0.004	-0.004	0.000	0.000	0.000	0.000
304	A	313	VAL	0	-0.010	-0.012	33.111	0.000	0.000	0.000	0.000	0.000	0.000
305	A	314	PRO	0	0.012	0.002	30.276	-0.004	-0.004	0.000	0.000	0.000	0.000
306	A	315	LEU	0	-0.011	-0.019	32.124	0.002	0.002	0.000	0.000	0.000	0.000
307	A	316	ALA	0	0.030	0.019	31.455	0.000	0.000	0.000	0.000	0.000	0.000
308	A	317	PRO	0	0.031	0.038	25.863	0.003	0.003	0.000	0.000	0.000	0.000
309	A	318	GLY	0	0.012	0.018	26.465	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	319	ARG	1	0.880	0.944	27.154	0.107	0.107	0.000	0.000	0.000	0.000
311	A	320	LEU	0	0.003	-0.001	28.060	0.008	0.008	0.000	0.000	0.000	0.000
312	A	321	VAL	0	-0.030	-0.007	31.976	0.001	0.001	0.000	0.000	0.000	0.000
313	A	322	VAL	0	-0.018	0.001	33.083	0.003	0.003	0.000	0.000	0.000	0.000
314	A	323	ARG	1	0.902	0.953	35.786	0.037	0.037	0.000	0.000	0.000	0.000
315	A	324	PRO	0	0.051	0.049	39.453	0.001	0.001	0.000	0.000	0.000	0.000
316	A	325	LEU	0	-0.004	-0.021	39.389	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	326	PRO	0	0.042	0.023	43.603	0.003	0.003	0.000	0.000	0.000	0.000
318	A	327	GLU	-1	-0.777	-0.898	46.111	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	328	GLY	0	-0.005	-0.005	47.089	0.000	0.000	0.000	0.000	0.000	0.000
320	A	329	LEU	0	0.012	0.010	41.857	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	330	LEU	0	0.016	0.004	41.031	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	331	ARG	1	0.859	0.943	43.455	0.009	0.009	0.000	0.000	0.000	0.000
323	A	332	GLU	-1	-0.934	-0.959	45.410	-0.027	-0.027	0.000	0.000	0.000	0.000
324	A	333	ALA	0	0.006	-0.002	40.302	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	334	PHE	0	-0.025	-0.011	40.093	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	335	ALA	0	0.034	0.010	42.296	0.001	0.001	0.000	0.000	0.000	0.000
327	A	336	ALA	0	0.037	0.011	41.791	0.000	0.000	0.000	0.000	0.000	0.000
328	A	337	TRP	0	-0.029	-0.029	35.063	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	338	ARG	1	0.948	0.968	39.271	0.008	0.008	0.000	0.000	0.000	0.000
330	A	339	GLU	-1	-0.911	-0.957	41.466	-0.019	-0.019	0.000	0.000	0.000	0.000
331	A	340	GLU	-1	-0.845	-0.927	37.188	-0.050	-0.050	0.000	0.000	0.000	0.000
332	A	341	LEU	0	-0.009	0.002	34.951	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	342	LYS	1	0.921	0.964	38.205	0.014	0.014	0.000	0.000	0.000	0.000
334	A	343	GLY	0	-0.036	-0.001	40.770	0.001	0.001	0.000	0.000	0.000	0.000
335	A	344	LEU	0	-0.072	-0.048	34.109	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	345	GLY	0	-0.025	-0.002	37.167	0.002	0.002	0.000	0.000	0.000	0.000
337	A	346	LEU	0	-0.040	-0.012	33.204	0.004	0.004	0.000	0.000	0.000	0.000
338	A	347	LEU	0	-0.027	-0.006	37.424	0.002	0.002	0.000	0.000	0.000	0.000

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