FMO DATABASE

FMODB ID: 6GNYZ

Calculation Name: 4MUO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4MUO

Chain ID: A

ChEMBL ID:

UniProt ID: P30177

Base Structure: X-ray

Registration Date: 2023-09-26

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	310
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4537311.04728
FMO2-HF: Nuclear repulsion	4416175.014244
FMO2-HF: Total energy	-121136.033036
FMO2-MP2: Total energy	-121483.202817

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.
-14.793	-4.428	10.191	-5.404	-15.15	-0.022

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 : 0.035 / q_NPA : 0.035

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	TYR	0	0.113	0.028	3.174	-3.899	1.329	1.306	-2.178	-4.356	-0.005
4	A	4	ARG	1	0.898	0.922	4.088	2.438	2.640	0.000	-0.016	-0.186	0.000
5	A	5	LYS	1	0.858	0.927	5.237	1.517	1.517	0.000	0.000	0.000	0.000
6	A	6	ILE	0	0.072	0.047	3.359	-1.102	-0.279	1.093	-0.370	-1.546	0.001
7	A	7	ILE	0	0.048	0.024	6.215	-0.090	-0.090	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.880	0.949	9.015	0.389	0.389	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.942	-0.967	9.151	-0.094	-0.094	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.029	0.005	8.916	-0.033	-0.033	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.018	0.017	12.092	-0.004	-0.004	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.776	0.902	13.806	0.016	0.016	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.076	0.031	16.505	0.021	0.021	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.892	0.922	20.113	0.064	0.064	0.000	0.000	0.000	0.000
15	A	15	ASN	0	0.035	0.023	21.481	0.004	0.004	0.000	0.000	0.000	0.000
16	A	16	HIS	0	0.047	0.034	19.037	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.001	0.022	15.440	-0.014	-0.014	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.902	0.944	13.386	0.014	0.014	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.805	-0.890	12.282	0.192	0.192	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.063	-0.038	5.564	0.020	0.020	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.823	-0.899	7.782	-0.377	-0.377	0.000	0.000	0.000	0.000
22	A	22	ARG	1	0.962	0.970	7.713	-0.139	-0.139	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.834	-0.910	7.147	-0.078	-0.078	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.040	-0.026	3.125	-0.957	-0.481	0.056	-0.078	-0.453	0.000
25	A	25	ALA	0	-0.025	-0.011	2.838	-3.605	-1.980	0.254	-0.907	-0.972	-0.011
26	A	26	ARG	1	0.846	0.904	5.349	0.146	0.231	-0.001	-0.006	-0.077	0.000
27	A	27	GLY	0	-0.018	-0.007	2.746	0.232	0.465	0.369	-0.158	-0.445	0.000
28	A	28	LEU	0	-0.027	-0.028	2.563	-0.468	1.418	3.256	-1.701	-3.441	-0.007
29	A	29	TYR	0	0.057	0.005	3.344	1.500	0.546	0.067	1.248	-0.360	-0.002
30	A	30	ALA	0	0.023	0.015	6.171	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	31	HIS	1	0.852	0.907	2.528	-9.600	-8.839	3.791	-1.238	-3.314	0.002
32	A	32	MET	0	-0.039	-0.012	6.464	-0.537	-0.537	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.051	-0.020	8.627	-0.304	-0.304	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.047	-0.007	8.739	-0.297	-0.297	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.068	-0.029	10.690	-0.126	-0.126	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.829	-0.914	6.473	1.327	1.327	0.000	0.000	0.000	0.000
37	A	37	VAL	0	-0.105	-0.036	5.503	-0.384	-0.384	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.040	0.021	7.275	0.092	0.092	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.844	-0.934	10.384	0.120	0.120	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.046	-0.009	12.593	0.076	0.076	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.870	-0.961	7.447	-0.782	-0.782	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.006	0.001	9.575	0.242	0.242	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.018	0.001	10.394	0.087	0.087	0.000	0.000	0.000	0.000
44	A	44	GLY	0	-0.009	-0.007	11.918	0.011	0.011	0.000	0.000	0.000	0.000
45	A	45	VAL	0	-0.025	-0.021	7.099	0.043	0.043	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.013	-0.009	10.299	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.004	-0.002	12.953	-0.034	-0.034	0.000	0.000	0.000	0.000
48	A	48	ALA	0	-0.004	0.003	12.176	-0.032	-0.032	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.007	0.000	9.460	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.945	0.990	13.655	-0.206	-0.206	0.000	0.000	0.000	0.000
51	A	51	ILE	0	-0.101	-0.055	17.057	-0.030	-0.030	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.697	0.821	12.614	-0.269	-0.269	0.000	0.000	0.000	0.000
53	A	53	GLY	0	0.010	0.016	16.966	-0.026	-0.026	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.821	-0.906	13.267	0.299	0.299	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.050	0.018	13.513	-0.039	-0.039	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.969	-0.996	14.281	0.096	0.096	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.022	0.009	11.565	0.006	0.006	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.755	-0.850	9.216	0.313	0.313	0.000	0.000	0.000	0.000
59	A	59	MET	0	-0.007	-0.004	10.738	0.042	0.042	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.003	0.009	13.172	0.017	0.017	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.031	0.018	8.982	0.013	0.013	0.000	0.000	0.000	0.000
62	A	62	PHE	0	-0.033	-0.034	6.843	0.077	0.077	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.025	-0.042	10.150	0.048	0.048	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.839	-0.903	10.940	0.133	0.133	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.041	-0.014	8.482	0.026	0.026	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.030	-0.012	10.595	0.036	0.036	0.000	0.000	0.000	0.000
67	A	67	GLN	0	0.032	0.005	13.649	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.070	-0.027	12.584	-0.066	-0.066	0.000	0.000	0.000	0.000
69	A	69	HIS	0	-0.010	-0.009	12.216	-0.055	-0.055	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.060	-0.024	16.885	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.014	0.003	19.683	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	LYS	1	0.860	0.923	18.845	-0.232	-0.232	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.041	-0.016	24.792	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.029	-0.016	28.163	0.001	0.001	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.010	-0.005	30.361	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	PRO	0	0.033	0.026	33.250	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	77	ALA	0	0.033	0.008	36.831	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	GLY	0	-0.031	-0.015	39.243	-0.002	-0.002	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.872	0.956	37.939	-0.076	-0.076	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.010	0.012	39.030	0.002	0.002	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.016	0.023	32.774	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	PRO	0	0.005	-0.002	31.589	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.017	-0.006	31.928	0.002	0.002	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.017	-0.007	25.846	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	ILE	0	-0.021	-0.027	28.972	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	86	PRO	0	-0.016	0.023	25.022	0.002	0.002	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.048	-0.036	26.915	-0.010	-0.010	0.000	0.000	0.000	0.000
88	A	88	TYR	0	0.008	-0.040	22.943	0.006	0.006	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.102	-0.040	26.152	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.108	0.053	28.807	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.001	0.016	32.576	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	92	ARG	1	0.914	0.950	32.768	-0.064	-0.064	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.881	0.920	36.323	-0.053	-0.053	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.014	-0.008	38.750	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.060	0.032	38.770	0.003	0.003	0.000	0.000	0.000	0.000
96	A	96	ASN	0	-0.013	0.000	33.835	0.000	0.000	0.000	0.000	0.000	0.000
97	A	97	LEU	0	0.045	0.009	37.460	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	THR	0	-0.012	-0.021	32.118	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	99	PRO	0	0.039	0.024	35.496	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	LEU	0	0.023	0.017	37.324	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.032	-0.013	34.804	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	102	ALA	0	0.030	0.005	35.167	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.025	0.012	36.976	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.000	0.011	40.382	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	LEU	0	0.021	0.000	35.972	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.012	0.001	39.081	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.918	0.950	40.327	-0.056	-0.056	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.040	-0.012	41.794	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	GLY	0	-0.022	-0.006	42.508	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.031	-0.019	37.056	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	PRO	0	0.002	0.005	34.932	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.007	0.009	33.820	0.002	0.002	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.005	0.002	28.436	0.001	0.001	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.031	-0.012	29.867	0.003	0.003	0.000	0.000	0.000	0.000
115	A	115	HIS	0	0.045	0.062	23.247	0.007	0.007	0.000	0.000	0.000	0.000
116	A	116	GLY	0	0.028	-0.003	26.401	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	117	VAL	0	-0.055	-0.016	24.752	0.008	0.008	0.000	0.000	0.000	0.000
118	A	118	SER	0	0.031	0.005	26.333	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.945	-0.964	25.265	0.114	0.114	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.830	-0.933	26.716	0.116	0.116	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.017	0.015	29.040	-0.006	-0.006	0.000	0.000	0.000	0.000
122	A	122	THR	0	-0.146	-0.085	30.103	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.763	0.880	30.406	-0.092	-0.092	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.056	0.044	33.284	0.000	0.000	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.027	0.003	30.199	0.001	0.001	0.000	0.000	0.000	0.000
126	A	126	THR	0	-0.001	-0.040	31.835	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.817	-0.901	30.516	0.107	0.107	0.000	0.000	0.000	0.000
128	A	128	THR	0	0.029	0.010	33.546	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.021	-0.015	36.514	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.030	-0.005	33.992	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.925	-0.955	36.320	0.072	0.072	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.059	-0.020	39.306	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.051	-0.011	40.987	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	GLY	0	0.002	0.018	42.218	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.089	-0.039	36.800	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.001	-0.009	37.555	0.003	0.003	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.041	0.011	32.060	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	THR	0	-0.028	-0.015	31.578	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.026	-0.008	29.706	0.008	0.008	0.000	0.000	0.000	0.000
140	A	140	HIS	0	0.017	0.014	28.909	0.014	0.014	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.046	0.017	28.208	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.030	0.011	29.020	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.005	-0.010	32.242	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.022	0.009	30.619	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.014	0.015	31.684	0.004	0.004	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.054	0.030	33.449	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.921	0.963	35.641	-0.089	-0.089	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.039	-0.015	31.639	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	149	ASP	-1	-0.892	-0.962	36.299	0.082	0.082	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.935	-0.953	38.686	0.061	0.061	0.000	0.000	0.000	0.000
151	A	151	HIS	0	-0.114	-0.053	40.043	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.003	0.000	39.351	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.008	0.007	37.064	0.004	0.004	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.001	-0.008	31.542	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	PHE	0	0.020	0.008	29.991	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.042	-0.026	27.323	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.078	0.058	27.738	0.005	0.005	0.000	0.000	0.000	0.000
158	A	158	VAL	0	0.035	-0.012	21.235	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.033	0.019	22.597	0.018	0.018	0.000	0.000	0.000	0.000
160	A	160	ALA	0	-0.055	-0.019	23.897	0.004	0.004	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.044	-0.025	22.205	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	CYS	0	-0.013	-0.013	17.644	0.021	0.021	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.059	0.046	19.277	0.021	0.021	0.000	0.000	0.000	0.000
164	A	164	PRO	0	0.019	0.019	14.852	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.007	-0.020	15.447	0.036	0.036	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.913	-0.954	17.256	0.171	0.171	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.984	0.983	14.024	-0.354	-0.354	0.000	0.000	0.000	0.000
168	A	168	GLN	0	-0.022	-0.011	12.248	0.003	0.003	0.000	0.000	0.000	0.000
169	A	169	LEU	0	0.009	0.008	16.147	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.055	0.029	19.466	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	171	MET	0	-0.011	-0.003	14.898	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.910	0.968	18.981	-0.148	-0.148	0.000	0.000	0.000	0.000
173	A	173	TRP	0	-0.028	-0.008	21.353	-0.022	-0.022	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.932	0.973	19.192	-0.077	-0.077	0.000	0.000	0.000	0.000
175	A	175	MET	0	-0.026	-0.011	16.616	-0.021	-0.021	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.008	0.023	20.931	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.068	-0.034	19.659	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	ARG	1	0.843	0.916	20.634	-0.123	-0.123	0.000	0.000	0.000	0.000
179	A	179	ASN	0	0.023	-0.002	15.034	0.024	0.024	0.000	0.000	0.000	0.000
180	A	180	SER	0	0.060	-0.005	13.113	0.004	0.004	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.011	0.021	15.124	-0.028	-0.028	0.000	0.000	0.000	0.000
182	A	182	HIS	0	0.010	-0.011	16.373	-0.021	-0.021	0.000	0.000	0.000	0.000
183	A	183	THR	0	-0.030	-0.010	17.694	-0.031	-0.031	0.000	0.000	0.000	0.000
184	A	184	LEU	0	0.017	-0.004	12.846	-0.018	-0.018	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.072	0.042	17.288	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	186	LYS	1	0.828	0.908	19.816	-0.151	-0.151	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.021	-0.009	18.111	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	188	ALA	0	0.011	0.023	19.476	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.022	-0.024	20.667	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	190	PRO	0	0.036	0.037	22.090	0.013	0.013	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.000	0.002	24.481	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	ALA	0	0.012	-0.005	24.208	0.009	0.009	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.759	-0.873	19.917	0.153	0.153	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.001	0.001	24.182	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.895	-0.938	27.716	0.104	0.104	0.000	0.000	0.000	0.000
196	A	196	ALA	0	0.017	-0.001	28.237	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	197	LEU	0	-0.017	-0.002	29.128	0.000	0.000	0.000	0.000	0.000	0.000
198	A	198	ARG	1	0.838	0.925	21.401	-0.140	-0.140	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.007	0.007	28.030	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	SER	0	0.002	-0.001	24.794	0.009	0.009	0.000	0.000	0.000	0.000
201	A	201	SER	0	0.021	-0.003	26.778	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.028	-0.010	26.320	0.009	0.009	0.000	0.000	0.000	0.000
203	A	203	SER	0	-0.010	-0.026	24.708	-0.005	-0.005	0.000	0.000	0.000	0.000
204	A	204	HIS	0	0.048	0.054	27.718	-0.003	-0.003	0.000	0.000	0.000	0.000
205	A	205	PRO	0	0.012	0.009	29.079	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.826	-0.910	29.123	0.062	0.062	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.082	-0.091	25.175	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.019	-0.010	25.755	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.024	0.021	26.887	0.002	0.002	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.980	0.975	17.058	-0.128	-0.128	0.000	0.000	0.000	0.000
211	A	211	VAL	0	-0.029	-0.003	22.084	0.007	0.007	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.025	0.002	23.551	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.958	0.967	22.463	-0.061	-0.061	0.000	0.000	0.000	0.000
214	A	214	PHE	0	0.050	0.040	16.131	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	PHE	0	0.017	-0.014	20.557	0.005	0.005	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.015	-0.005	23.057	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.912	-0.947	18.753	0.081	0.081	0.000	0.000	0.000	0.000
218	A	218	ILE	0	-0.122	-0.043	17.823	0.002	0.002	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.033	-0.010	20.370	0.003	0.003	0.000	0.000	0.000	0.000
220	A	220	GLY	0	-0.029	-0.016	23.775	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ARG	1	0.914	0.958	24.944	-0.086	-0.086	0.000	0.000	0.000	0.000
222	A	222	ALA	0	-0.026	-0.018	26.572	0.005	0.005	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.035	0.021	28.697	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.051	-0.024	26.681	0.006	0.006	0.000	0.000	0.000	0.000
225	A	225	MET	0	0.009	0.013	30.176	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	226	HIS	0	-0.065	-0.010	30.735	0.003	0.003	0.000	0.000	0.000	0.000
227	A	227	GLY	0	0.048	0.020	30.768	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	THR	0	0.000	0.001	31.782	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.839	-0.932	32.884	0.067	0.067	0.000	0.000	0.000	0.000
230	A	230	GLY	0	-0.002	-0.005	28.921	0.004	0.004	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.789	-0.859	28.517	0.113	0.113	0.000	0.000	0.000	0.000
232	A	232	VAL	0	0.020	0.000	28.704	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	233	TYR	0	0.016	0.028	31.413	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	234	ALA	0	0.029	0.006	35.200	0.000	0.000	0.000	0.000	0.000	0.000
235	A	235	ASN	0	0.011	-0.009	37.385	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.052	0.044	39.139	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.045	-0.004	42.402	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	238	ARG	1	0.904	0.927	42.007	-0.040	-0.040	0.000	0.000	0.000	0.000
239	A	239	CYS	0	0.042	0.047	40.055	0.003	0.003	0.000	0.000	0.000	0.000
240	A	240	PRO	0	-0.055	-0.030	36.262	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	GLN	0	0.004	-0.018	35.436	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.017	-0.011	34.714	0.004	0.004	0.000	0.000	0.000	0.000
243	A	243	ASN	0	-0.013	-0.006	32.080	-0.007	-0.007	0.000	0.000	0.000	0.000
244	A	244	LEU	0	0.002	0.015	31.839	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.069	-0.022	26.909	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.790	-0.912	29.034	0.072	0.072	0.000	0.000	0.000	0.000
247	A	247	ARG	1	0.942	0.956	28.046	-0.078	-0.078	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.944	-0.955	30.746	0.053	0.053	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.025	0.004	30.908	-0.004	-0.004	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.061	-0.038	29.539	0.004	0.004	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.997	0.992	32.465	-0.057	-0.057	0.000	0.000	0.000	0.000
252	A	252	VAL	0	-0.002	-0.005	35.246	0.004	0.004	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.024	-0.003	36.615	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	254	TYR	0	0.028	0.008	38.855	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	255	GLU	-1	-0.911	-0.952	39.355	0.041	0.041	0.000	0.000	0.000	0.000
256	A	256	LYS	1	0.901	0.955	38.869	-0.047	-0.047	0.000	0.000	0.000	0.000
257	A	257	GLN	0	0.030	0.027	41.817	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	268	ALA	0	-0.001	0.010	39.161	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	269	LYS	1	0.863	0.906	40.657	-0.042	-0.042	0.000	0.000	0.000	0.000
260	A	270	ASP	-1	-0.751	-0.845	41.587	0.048	0.048	0.000	0.000	0.000	0.000
261	A	271	PRO	0	0.029	0.002	39.379	0.000	0.000	0.000	0.000	0.000	0.000
262	A	272	GLU	-1	-0.865	-0.935	41.318	0.047	0.047	0.000	0.000	0.000	0.000
263	A	273	THR	0	-0.022	-0.014	44.855	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	274	THR	0	-0.091	-0.049	40.547	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	275	ALA	0	0.029	0.020	42.584	0.000	0.000	0.000	0.000	0.000	0.000
266	A	276	GLN	0	0.046	0.023	43.955	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	277	TRP	0	-0.070	-0.036	44.101	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	278	ILE	0	-0.010	-0.028	40.885	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	279	GLU	-1	-0.895	-0.952	45.223	0.051	0.051	0.000	0.000	0.000	0.000
270	A	280	ARG	1	0.882	0.953	47.689	-0.039	-0.039	0.000	0.000	0.000	0.000
271	A	281	CYS	0	-0.067	-0.014	46.476	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	282	LEU	0	-0.043	-0.027	43.673	0.000	0.000	0.000	0.000	0.000	0.000
273	A	283	ALA	0	-0.005	0.006	47.942	0.000	0.000	0.000	0.000	0.000	0.000
274	A	284	GLY	0	-0.020	-0.001	51.114	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	285	SER	0	-0.042	-0.015	52.688	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	286	GLU	-1	-0.930	-0.975	50.161	0.035	0.035	0.000	0.000	0.000	0.000
277	A	287	PRO	0	-0.001	0.011	50.677	0.001	0.001	0.000	0.000	0.000	0.000
278	A	288	ILE	0	0.020	-0.008	44.850	0.001	0.001	0.000	0.000	0.000	0.000
279	A	289	PRO	0	-0.006	-0.008	43.746	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	290	GLU	-1	-0.806	-0.921	45.106	0.041	0.041	0.000	0.000	0.000	0.000
281	A	291	SER	0	-0.041	-0.062	40.892	0.000	0.000	0.000	0.000	0.000	0.000
282	A	292	LEU	0	0.021	0.008	39.522	0.002	0.002	0.000	0.000	0.000	0.000
283	A	293	LYS	1	0.890	0.968	41.531	-0.038	-0.038	0.000	0.000	0.000	0.000
284	A	294	ILE	0	0.031	0.020	41.222	0.001	0.001	0.000	0.000	0.000	0.000
285	A	295	GLN	0	0.041	0.004	34.597	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	296	MET	0	-0.010	-0.008	38.539	0.002	0.002	0.000	0.000	0.000	0.000
287	A	297	ALA	0	0.019	0.020	40.381	0.000	0.000	0.000	0.000	0.000	0.000
288	A	298	CYS	0	-0.065	-0.031	37.387	0.000	0.000	0.000	0.000	0.000	0.000
289	A	299	CYS	0	-0.031	-0.008	36.289	0.003	0.003	0.000	0.000	0.000	0.000
290	A	300	LEU	0	0.013	0.021	37.541	0.001	0.001	0.000	0.000	0.000	0.000
291	A	301	VAL	0	-0.019	0.007	39.160	0.000	0.000	0.000	0.000	0.000	0.000
292	A	302	ALA	0	-0.041	-0.020	34.447	0.000	0.000	0.000	0.000	0.000	0.000
293	A	303	THR	0	-0.063	-0.062	35.380	0.001	0.001	0.000	0.000	0.000	0.000
294	A	304	GLY	0	-0.011	0.008	36.931	0.000	0.000	0.000	0.000	0.000	0.000
295	A	305	GLU	-1	-0.903	-0.953	40.045	0.055	0.055	0.000	0.000	0.000	0.000
296	A	306	ALA	0	-0.068	-0.031	42.281	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	307	ALA	0	0.024	0.018	42.880	0.001	0.001	0.000	0.000	0.000	0.000
298	A	308	THR	0	0.008	-0.001	44.069	0.000	0.000	0.000	0.000	0.000	0.000
299	A	309	ILE	0	0.060	0.012	42.331	0.001	0.001	0.000	0.000	0.000	0.000
300	A	310	SER	0	-0.018	-0.020	44.672	0.001	0.001	0.000	0.000	0.000	0.000
301	A	311	ASP	-1	-0.865	-0.927	47.332	0.039	0.039	0.000	0.000	0.000	0.000
302	A	312	GLY	0	0.021	0.001	44.707	0.000	0.000	0.000	0.000	0.000	0.000
303	A	313	LEU	0	-0.008	-0.012	45.704	0.001	0.001	0.000	0.000	0.000	0.000
304	A	314	ALA	0	-0.029	-0.011	47.378	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	315	ARG	1	0.929	0.952	45.042	-0.051	-0.051	0.000	0.000	0.000	0.000
306	A	316	VAL	0	-0.020	-0.003	44.576	0.000	0.000	0.000	0.000	0.000	0.000
307	A	317	ASN	0	-0.021	-0.026	47.451	0.000	0.000	0.000	0.000	0.000	0.000
308	A	318	GLN	0	0.012	0.025	50.336	0.000	0.000	0.000	0.000	0.000	0.000
309	A	319	ALA	0	-0.033	0.008	48.105	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	320	PHE	0	-0.029	-0.007	44.691	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:MET)