FMO DATABASE

FMODB ID: LNQ49

Calculation Name: 5JZM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JZM

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-22

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	OptAll
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	281
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3927599.240106
FMO2-HF: Nuclear repulsion	3819037.587786
FMO2-HF: Total energy	-108561.652319
FMO2-MP2: Total energy	-108877.01054

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:5:MET)

Summations of interaction energy for fragment #1(A:5: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.
-4.837	0.012	0.454	-1.984	-3.319	0.001

Interaction energy analysis for fragmet #1(A:5:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.002 / q_NPA : -0.006

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	7	ASP	-1	-0.814	-0.887	2.908	-1.918	1.358	0.036	-1.514	-1.798	0.003
4	A	8	LYS	1	0.917	0.951	4.705	-0.277	-0.227	-0.001	-0.012	-0.036	0.000
5	A	9	HIS	0	-0.027	-0.020	7.673	-0.109	-0.109	0.000	0.000	0.000	0.000
6	A	10	PRO	0	-0.004	0.000	8.170	-0.092	-0.092	0.000	0.000	0.000	0.000
7	A	11	THR	0	-0.051	-0.030	8.086	0.062	0.062	0.000	0.000	0.000	0.000
8	A	12	PRO	0	-0.008	-0.011	9.800	-0.009	-0.009	0.000	0.000	0.000	0.000
9	A	13	ASP	-1	-0.759	-0.847	12.936	0.066	0.066	0.000	0.000	0.000	0.000
10	A	14	PRO	0	-0.062	-0.053	14.460	0.002	0.002	0.000	0.000	0.000	0.000
11	A	15	ALA	0	-0.081	-0.034	17.446	0.001	0.001	0.000	0.000	0.000	0.000
12	A	16	GLU	-1	-0.901	-0.934	19.839	0.030	0.030	0.000	0.000	0.000	0.000
13	A	17	ASP	-1	-0.894	-0.949	19.893	0.088	0.088	0.000	0.000	0.000	0.000
14	A	18	ASN	0	-0.077	-0.046	19.328	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	19	ALA	0	0.042	0.034	18.416	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	20	PHE	0	-0.033	-0.022	13.070	0.022	0.022	0.000	0.000	0.000	0.000
17	A	21	PHE	0	-0.011	0.009	11.711	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	22	PRO	0	0.026	0.020	10.747	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.025	0.010	7.401	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	24	ALA	0	0.008	0.003	3.025	-0.668	-0.150	0.103	-0.184	-0.437	-0.001
21	A	25	TYR	0	-0.013	-0.013	4.718	-0.194	0.162	-0.001	-0.040	-0.315	0.000
22	A	26	SER	0	0.012	0.007	5.789	0.001	0.001	0.000	0.000	0.000	0.000
23	A	27	LEU	0	0.040	0.017	6.945	0.035	0.035	0.000	0.000	0.000	0.000
24	A	28	SER	0	-0.092	-0.041	2.858	-1.217	-0.633	0.318	-0.230	-0.673	-0.001
25	A	29	GLN	0	-0.041	-0.015	4.802	-0.079	-0.014	-0.001	-0.004	-0.060	0.000
26	A	30	PHE	0	-0.022	-0.008	7.812	0.164	0.164	0.000	0.000	0.000	0.000
27	A	31	THR	0	-0.086	-0.046	8.050	0.223	0.223	0.000	0.000	0.000	0.000
28	A	32	ALA	0	0.049	0.022	8.230	-0.190	-0.190	0.000	0.000	0.000	0.000
29	A	33	SER	0	-0.031	-0.038	9.052	0.075	0.075	0.000	0.000	0.000	0.000
30	A	34	LYS	1	0.820	0.881	10.519	0.252	0.252	0.000	0.000	0.000	0.000
31	A	35	SER	0	-0.009	-0.027	13.298	-0.051	-0.051	0.000	0.000	0.000	0.000
32	A	36	ASP	-1	-0.837	-0.926	16.087	-0.237	-0.237	0.000	0.000	0.000	0.000
33	A	37	LEU	0	-0.030	0.003	18.404	0.017	0.017	0.000	0.000	0.000	0.000
34	A	38	SER	0	-0.028	-0.023	21.448	0.008	0.008	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.023	0.000	24.305	0.003	0.003	0.000	0.000	0.000	0.000
36	A	40	ALA	0	-0.031	0.004	26.942	0.007	0.007	0.000	0.000	0.000	0.000
37	A	41	HIS	0	-0.040	-0.031	28.715	0.010	0.010	0.000	0.000	0.000	0.000
38	A	42	TYR	0	0.015	-0.024	30.349	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	43	PRO	0	-0.024	-0.012	35.448	0.003	0.003	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.045	-0.024	38.479	0.003	0.003	0.000	0.000	0.000	0.000
41	A	45	PRO	0	0.017	0.031	37.332	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	46	TYR	0	0.054	0.025	39.216	0.004	0.004	0.000	0.000	0.000	0.000
43	A	47	GLN	0	-0.025	-0.033	40.531	0.002	0.002	0.000	0.000	0.000	0.000
44	A	48	GLY	0	-0.022	-0.006	43.224	0.002	0.002	0.000	0.000	0.000	0.000
45	A	49	GLY	0	-0.029	-0.004	43.614	0.001	0.001	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.749	0.856	43.680	0.028	0.028	0.000	0.000	0.000	0.000
47	A	51	TRP	0	-0.041	-0.023	41.535	0.000	0.000	0.000	0.000	0.000	0.000
48	A	52	LYS	1	0.867	0.928	38.603	0.027	0.027	0.000	0.000	0.000	0.000
49	A	53	ILE	0	-0.016	-0.013	33.909	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	54	LEU	0	0.021	0.022	35.669	0.002	0.002	0.000	0.000	0.000	0.000
51	A	55	VAL	0	-0.029	-0.021	29.197	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	56	VAL	0	0.013	0.004	32.029	0.006	0.006	0.000	0.000	0.000	0.000
53	A	57	GLY	0	0.011	-0.002	28.736	-0.008	-0.008	0.000	0.000	0.000	0.000
54	A	58	ALA	0	0.006	-0.002	26.217	0.005	0.005	0.000	0.000	0.000	0.000
55	A	59	ASP	-1	-0.780	-0.873	27.560	-0.024	-0.024	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.797	-0.862	26.010	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.796	0.867	20.014	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	62	TYR	0	-0.026	-0.047	19.617	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	63	LEU	0	0.017	0.004	22.168	0.001	0.001	0.000	0.000	0.000	0.000
60	A	64	MET	0	-0.041	0.003	22.362	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	65	MET	0	-0.051	0.002	19.749	-0.019	-0.019	0.000	0.000	0.000	0.000
62	A	66	ASP	-1	-0.864	-0.955	22.795	-0.053	-0.053	0.000	0.000	0.000	0.000
63	A	67	ASN	0	-0.032	-0.009	19.419	0.010	0.010	0.000	0.000	0.000	0.000
64	A	68	GLY	0	0.011	-0.002	23.686	0.011	0.011	0.000	0.000	0.000	0.000
65	A	69	THR	0	-0.048	-0.038	18.478	0.004	0.004	0.000	0.000	0.000	0.000
66	A	70	PHE	0	0.027	0.015	20.488	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	71	PHE	0	-0.001	-0.027	15.044	0.003	0.003	0.000	0.000	0.000	0.000
68	A	72	SER	0	-0.050	-0.043	16.496	0.001	0.001	0.000	0.000	0.000	0.000
69	A	73	THR	0	-0.043	-0.061	17.235	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	74	GLY	0	0.020	-0.006	19.656	0.020	0.020	0.000	0.000	0.000	0.000
71	A	75	ASN	0	0.001	-0.003	22.268	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	76	HIS	0	0.103	0.047	15.049	0.032	0.032	0.000	0.000	0.000	0.000
73	A	77	PRO	0	-0.033	0.009	16.735	0.007	0.007	0.000	0.000	0.000	0.000
74	A	78	VAL	0	0.025	0.004	15.577	0.011	0.011	0.000	0.000	0.000	0.000
75	A	79	GLU	-1	-0.759	-0.892	18.871	-0.182	-0.182	0.000	0.000	0.000	0.000
76	A	80	THR	0	-0.002	-0.016	21.629	0.014	0.014	0.000	0.000	0.000	0.000
77	A	81	LEU	0	-0.017	-0.021	20.524	0.009	0.009	0.000	0.000	0.000	0.000
78	A	82	LEU	0	0.007	0.009	19.539	0.008	0.008	0.000	0.000	0.000	0.000
79	A	83	PRO	0	0.007	-0.005	23.497	0.006	0.006	0.000	0.000	0.000	0.000
80	A	84	MET	0	-0.002	0.011	26.574	0.006	0.006	0.000	0.000	0.000	0.000
81	A	85	TYR	0	-0.010	-0.005	24.970	0.009	0.009	0.000	0.000	0.000	0.000
82	A	86	HIS	0	0.014	0.021	25.507	0.016	0.016	0.000	0.000	0.000	0.000
83	A	87	LEU	0	0.017	0.016	29.285	0.005	0.005	0.000	0.000	0.000	0.000
84	A	88	ASP	-1	-0.786	-0.854	30.390	-0.041	-0.041	0.000	0.000	0.000	0.000
85	A	89	LYS	1	0.879	0.945	28.913	0.065	0.065	0.000	0.000	0.000	0.000
86	A	90	ALA	0	-0.008	0.000	32.507	0.002	0.002	0.000	0.000	0.000	0.000
87	A	91	GLY	0	0.012	0.010	35.127	0.002	0.002	0.000	0.000	0.000	0.000
88	A	92	PHE	0	-0.045	-0.023	35.138	0.004	0.004	0.000	0.000	0.000	0.000
89	A	93	SER	0	-0.002	0.005	34.603	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	94	PHE	0	-0.015	-0.019	31.288	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.750	-0.818	34.600	-0.025	-0.025	0.000	0.000	0.000	0.000
92	A	96	ILE	0	-0.043	-0.037	29.594	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	97	ALA	0	0.022	0.018	33.395	0.005	0.005	0.000	0.000	0.000	0.000
94	A	98	THR	0	-0.040	-0.018	30.951	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	99	LEU	0	0.027	0.016	33.746	0.002	0.002	0.000	0.000	0.000	0.000
96	A	100	SER	0	-0.042	-0.052	33.810	0.004	0.004	0.000	0.000	0.000	0.000
97	A	101	GLY	0	0.043	0.033	35.617	0.003	0.003	0.000	0.000	0.000	0.000
98	A	102	ASN	0	-0.055	-0.030	31.286	0.006	0.006	0.000	0.000	0.000	0.000
99	A	103	PRO	0	-0.004	-0.001	28.223	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	104	VAL	0	0.030	0.018	25.723	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.768	0.886	23.514	0.016	0.016	0.000	0.000	0.000	0.000
102	A	106	PHE	0	0.009	0.006	19.894	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	107	GLU	-1	-0.742	-0.843	16.662	-0.151	-0.151	0.000	0.000	0.000	0.000
104	A	108	TRP	0	-0.002	-0.029	16.177	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	109	TRP	0	-0.028	-0.014	11.744	0.003	0.003	0.000	0.000	0.000	0.000
106	A	110	ALA	0	0.032	0.010	11.246	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	111	MET	0	-0.075	-0.011	13.194	-0.025	-0.025	0.000	0.000	0.000	0.000
108	A	112	PRO	0	0.015	0.028	12.668	0.028	0.028	0.000	0.000	0.000	0.000
109	A	113	ARG	1	0.867	0.915	12.579	0.008	0.008	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.794	-0.860	11.807	-0.103	-0.103	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.791	-0.868	15.225	-0.150	-0.150	0.000	0.000	0.000	0.000
112	A	116	GLN	0	0.037	0.021	17.496	0.022	0.022	0.000	0.000	0.000	0.000
113	A	117	GLU	-1	-0.894	-0.935	20.924	-0.072	-0.072	0.000	0.000	0.000	0.000
114	A	118	VAL	0	0.028	0.006	18.977	0.010	0.010	0.000	0.000	0.000	0.000
115	A	119	ASN	0	-0.079	-0.070	17.212	0.023	0.023	0.000	0.000	0.000	0.000
116	A	120	GLY	0	0.018	0.029	21.299	0.011	0.011	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.024	-0.011	24.545	0.005	0.005	0.000	0.000	0.000	0.000
118	A	122	TYR	0	0.036	0.011	22.749	0.011	0.011	0.000	0.000	0.000	0.000
119	A	123	SER	0	-0.063	-0.053	24.437	0.010	0.010	0.000	0.000	0.000	0.000
120	A	124	LYS	1	0.791	0.886	26.583	0.044	0.044	0.000	0.000	0.000	0.000
121	A	125	TYR	0	0.025	-0.006	28.282	0.003	0.003	0.000	0.000	0.000	0.000
122	A	126	GLN	0	-0.032	-0.008	26.595	0.007	0.007	0.000	0.000	0.000	0.000
123	A	127	SER	0	-0.010	-0.008	28.137	0.002	0.002	0.000	0.000	0.000	0.000
124	A	128	SER	0	0.045	0.019	31.767	0.001	0.001	0.000	0.000	0.000	0.000
125	A	129	PHE	0	0.031	0.001	26.487	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	130	ARG	1	0.863	0.932	24.717	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	131	GLN	0	-0.042	-0.022	30.012	0.005	0.005	0.000	0.000	0.000	0.000
128	A	132	PRO	0	-0.022	0.023	31.765	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	133	LEU	0	0.027	0.006	34.146	0.003	0.003	0.000	0.000	0.000	0.000
130	A	134	LYS	1	0.851	0.920	36.411	0.015	0.015	0.000	0.000	0.000	0.000
131	A	135	LEU	0	-0.022	-0.015	36.437	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	136	SER	0	0.010	-0.002	39.026	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	137	ASP	-1	-0.814	-0.890	42.104	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	138	VAL	0	-0.014	0.006	39.059	0.000	0.000	0.000	0.000	0.000	0.000
135	A	139	ILE	0	-0.049	-0.029	41.246	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	140	GLU	-1	-0.970	-0.986	44.413	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	141	THR	0	-0.113	-0.065	45.659	0.001	0.001	0.000	0.000	0.000	0.000
138	A	142	ALA	0	-0.001	0.013	43.523	0.000	0.000	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.022	0.027	41.508	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	144	GLY	0	0.039	0.009	45.455	0.002	0.002	0.000	0.000	0.000	0.000
141	A	145	GLU	-1	-0.891	-0.955	48.026	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	146	ASP	-1	-0.873	-0.926	49.891	-0.027	-0.027	0.000	0.000	0.000	0.000
143	A	147	SER	0	-0.048	-0.026	44.760	0.000	0.000	0.000	0.000	0.000	0.000
144	A	148	ASP	-1	-0.791	-0.903	44.104	-0.028	-0.028	0.000	0.000	0.000	0.000
145	A	149	TYR	0	-0.080	-0.054	38.994	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	150	ILE	0	0.007	0.002	38.874	0.000	0.000	0.000	0.000	0.000	0.000
147	A	151	GLY	0	0.027	-0.004	38.006	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	152	VAL	0	-0.027	0.000	34.686	0.003	0.003	0.000	0.000	0.000	0.000
149	A	153	PHE	0	-0.034	-0.026	26.204	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	154	ILE	0	0.046	0.027	29.654	0.005	0.005	0.000	0.000	0.000	0.000
151	A	155	PRO	0	0.006	0.020	24.654	-0.009	-0.009	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.058	0.027	23.828	0.006	0.006	0.000	0.000	0.000	0.000
153	A	157	GLY	0	-0.015	0.003	20.449	0.011	0.011	0.000	0.000	0.000	0.000
154	A	158	HIS	1	0.809	0.882	18.427	0.195	0.195	0.000	0.000	0.000	0.000
155	A	159	GLY	0	0.058	0.030	22.653	0.010	0.010	0.000	0.000	0.000	0.000
156	A	160	ALA	0	-0.019	-0.012	24.776	0.009	0.009	0.000	0.000	0.000	0.000
157	A	161	LEU	0	-0.039	-0.015	24.698	0.001	0.001	0.000	0.000	0.000	0.000
158	A	162	MET	0	-0.002	0.015	24.833	0.007	0.007	0.000	0.000	0.000	0.000
159	A	163	GLY	0	0.063	0.049	29.678	0.001	0.001	0.000	0.000	0.000	0.000
160	A	164	LEU	0	-0.019	-0.039	29.761	0.001	0.001	0.000	0.000	0.000	0.000
161	A	165	PRO	0	-0.033	-0.021	31.469	0.000	0.000	0.000	0.000	0.000	0.000
162	A	166	ASP	-1	-0.875	-0.932	34.259	-0.039	-0.039	0.000	0.000	0.000	0.000
163	A	167	SER	0	0.013	0.018	36.785	0.004	0.004	0.000	0.000	0.000	0.000
164	A	168	GLN	0	-0.003	-0.028	38.561	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	169	GLU	-1	-0.826	-0.912	39.535	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	170	VAL	0	0.037	0.005	35.350	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	171	LYS	1	0.833	0.943	38.511	0.034	0.034	0.000	0.000	0.000	0.000
168	A	172	ALA	0	0.021	0.012	41.399	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	173	VAL	0	0.018	0.004	37.862	0.000	0.000	0.000	0.000	0.000	0.000
170	A	174	LEU	0	-0.007	0.003	36.417	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	175	GLN	0	-0.038	-0.034	40.510	0.001	0.001	0.000	0.000	0.000	0.000
172	A	176	TRP	0	-0.057	-0.026	40.459	0.000	0.000	0.000	0.000	0.000	0.000
173	A	177	ALA	0	0.020	-0.001	40.497	0.000	0.000	0.000	0.000	0.000	0.000
174	A	178	MET	0	-0.032	-0.005	41.819	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	179	LYS	1	0.854	0.930	44.037	0.030	0.030	0.000	0.000	0.000	0.000
176	A	180	GLN	0	-0.041	-0.024	45.714	0.001	0.001	0.000	0.000	0.000	0.000
177	A	181	ASN	0	-0.039	-0.017	45.048	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	182	LYS	1	0.873	0.955	41.347	0.038	0.038	0.000	0.000	0.000	0.000
179	A	183	PHE	0	-0.002	-0.010	36.875	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	184	ILE	0	-0.009	0.004	34.751	0.003	0.003	0.000	0.000	0.000	0.000
181	A	185	ILE	0	0.002	0.013	30.263	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	186	SER	0	-0.015	-0.026	29.024	0.001	0.001	0.000	0.000	0.000	0.000
183	A	187	LEU	0	-0.009	-0.011	23.170	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	188	CYS	0	-0.072	-0.004	20.679	0.002	0.002	0.000	0.000	0.000	0.000
185	A	189	HIS	1	0.823	0.877	21.234	0.174	0.174	0.000	0.000	0.000	0.000
186	A	190	GLY	0	0.017	0.034	25.530	0.010	0.010	0.000	0.000	0.000	0.000
187	A	191	PRO	0	0.008	-0.011	27.788	0.008	0.008	0.000	0.000	0.000	0.000
188	A	192	ALA	0	0.002	0.015	28.983	0.006	0.006	0.000	0.000	0.000	0.000
189	A	193	ALA	0	0.017	0.005	30.886	0.007	0.007	0.000	0.000	0.000	0.000
190	A	194	PHE	0	-0.038	-0.032	32.808	0.004	0.004	0.000	0.000	0.000	0.000
191	A	195	LEU	0	0.009	0.004	33.079	0.003	0.003	0.000	0.000	0.000	0.000
192	A	196	ALA	0	0.020	0.034	36.624	0.004	0.004	0.000	0.000	0.000	0.000
193	A	197	VAL	0	-0.042	-0.032	38.471	0.004	0.004	0.000	0.000	0.000	0.000
194	A	198	GLY	0	0.025	0.028	40.520	0.003	0.003	0.000	0.000	0.000	0.000
195	A	199	ASP	-1	-0.931	-0.972	42.122	-0.040	-0.040	0.000	0.000	0.000	0.000
196	A	200	ASP	-1	-0.884	-0.944	44.197	-0.039	-0.039	0.000	0.000	0.000	0.000
197	A	201	PRO	0	0.011	-0.002	43.984	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	202	LEU	0	-0.050	-0.013	42.104	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	203	PHE	0	0.031	-0.006	38.957	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	204	ALA	0	0.003	0.005	40.953	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	205	GLY	0	-0.028	-0.010	41.784	0.002	0.002	0.000	0.000	0.000	0.000
202	A	206	TYR	0	-0.041	-0.009	38.281	0.001	0.001	0.000	0.000	0.000	0.000
203	A	207	LYS	1	0.812	0.890	36.508	0.077	0.077	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.011	-0.010	32.098	0.001	0.001	0.000	0.000	0.000	0.000
205	A	209	VAL	0	-0.024	0.002	27.965	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	210	ALA	0	-0.001	-0.009	26.894	0.005	0.005	0.000	0.000	0.000	0.000
207	A	211	PHE	0	0.015	-0.002	18.299	-0.015	-0.015	0.000	0.000	0.000	0.000
208	A	212	PRO	0	0.021	0.015	22.798	0.012	0.012	0.000	0.000	0.000	0.000
209	A	213	ASP	-1	-0.722	-0.872	23.716	-0.130	-0.130	0.000	0.000	0.000	0.000
210	A	214	GLU	-1	-0.966	-0.986	24.599	-0.151	-0.151	0.000	0.000	0.000	0.000
211	A	215	MET	0	-0.012	-0.004	18.334	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	216	ASP	-1	-0.760	-0.850	19.549	-0.213	-0.213	0.000	0.000	0.000	0.000
213	A	217	ALA	0	-0.016	0.009	20.967	0.001	0.001	0.000	0.000	0.000	0.000
214	A	218	GLN	0	-0.030	-0.019	19.283	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	219	THR	0	-0.016	-0.008	15.345	-0.018	-0.018	0.000	0.000	0.000	0.000
216	A	220	PRO	0	0.020	0.012	15.033	-0.058	-0.058	0.000	0.000	0.000	0.000
217	A	221	SER	0	-0.062	-0.026	15.165	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	222	ILE	0	-0.073	-0.036	10.103	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	223	GLY	0	0.085	0.049	10.480	-0.107	-0.107	0.000	0.000	0.000	0.000
220	A	224	TYR	0	-0.049	-0.027	11.821	0.010	0.010	0.000	0.000	0.000	0.000
221	A	225	MET	0	0.010	-0.001	13.397	0.034	0.034	0.000	0.000	0.000	0.000
222	A	226	PRO	0	-0.015	-0.005	15.330	-0.013	-0.013	0.000	0.000	0.000	0.000
223	A	227	GLY	0	0.046	0.031	16.209	0.027	0.027	0.000	0.000	0.000	0.000
224	A	228	HIS	0	-0.030	-0.015	19.377	-0.035	-0.035	0.000	0.000	0.000	0.000
225	A	229	LEU	0	0.018	0.000	22.099	0.012	0.012	0.000	0.000	0.000	0.000
226	A	230	THR	0	0.005	0.001	24.641	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	231	TRP	0	-0.039	-0.009	27.788	0.003	0.003	0.000	0.000	0.000	0.000
228	A	232	LYS	1	0.851	0.937	28.125	0.098	0.098	0.000	0.000	0.000	0.000
229	A	233	PHE	0	0.028	-0.008	25.527	0.009	0.009	0.000	0.000	0.000	0.000
230	A	234	GLY	0	0.037	0.011	29.382	0.005	0.005	0.000	0.000	0.000	0.000
231	A	235	GLU	-1	-0.824	-0.924	30.715	-0.086	-0.086	0.000	0.000	0.000	0.000
232	A	236	GLN	0	-0.024	-0.012	33.338	0.009	0.009	0.000	0.000	0.000	0.000
233	A	237	LEU	0	-0.007	0.000	31.202	0.004	0.004	0.000	0.000	0.000	0.000
234	A	238	GLN	0	-0.028	-0.013	33.969	0.004	0.004	0.000	0.000	0.000	0.000
235	A	239	ALA	0	-0.039	-0.007	36.739	0.004	0.004	0.000	0.000	0.000	0.000
236	A	240	ILE	0	-0.021	-0.001	37.576	0.004	0.004	0.000	0.000	0.000	0.000
237	A	241	GLY	0	-0.009	-0.004	39.652	0.002	0.002	0.000	0.000	0.000	0.000
238	A	242	PHE	0	-0.019	-0.009	35.544	0.000	0.000	0.000	0.000	0.000	0.000
239	A	243	GLU	-1	-0.863	-0.924	36.604	-0.085	-0.085	0.000	0.000	0.000	0.000
240	A	244	LEU	0	-0.017	-0.015	30.416	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	245	LEU	0	-0.023	-0.012	31.892	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	246	ASN	0	-0.054	-0.039	25.493	0.008	0.008	0.000	0.000	0.000	0.000
243	A	247	THR	0	0.040	0.017	27.361	0.000	0.000	0.000	0.000	0.000	0.000
244	A	248	GLY	0	0.002	0.002	23.439	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	249	ILE	0	-0.063	-0.026	17.630	0.015	0.015	0.000	0.000	0.000	0.000
246	A	250	SER	0	-0.079	-0.048	21.053	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	251	GLY	0	0.029	0.000	21.519	-0.012	-0.012	0.000	0.000	0.000	0.000
248	A	252	GLN	0	-0.078	-0.022	22.361	0.013	0.013	0.000	0.000	0.000	0.000
249	A	253	VAL	0	0.004	-0.020	26.159	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	254	PHE	0	-0.032	-0.017	28.787	0.002	0.002	0.000	0.000	0.000	0.000
251	A	255	GLN	0	0.003	-0.012	32.457	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	256	ASP	-1	-0.775	-0.840	35.561	-0.071	-0.071	0.000	0.000	0.000	0.000
253	A	257	ARG	1	0.816	0.867	38.578	0.066	0.066	0.000	0.000	0.000	0.000
254	A	258	LYS	1	0.814	0.913	39.144	0.050	0.050	0.000	0.000	0.000	0.000
255	A	259	MET	0	0.023	0.040	35.051	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	260	LEU	0	-0.036	-0.017	32.371	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	261	THR	0	0.003	0.000	29.946	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	262	GLY	0	0.070	0.009	26.190	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	263	ASP	-1	-0.659	-0.809	22.700	-0.227	-0.227	0.000	0.000	0.000	0.000
260	A	264	SER	0	-0.011	-0.045	19.701	-0.014	-0.014	0.000	0.000	0.000	0.000
261	A	265	PRO	0	0.019	-0.002	16.461	0.013	0.013	0.000	0.000	0.000	0.000
262	A	266	LEU	0	-0.025	0.006	15.781	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	267	ALA	0	-0.007	0.010	18.970	0.014	0.014	0.000	0.000	0.000	0.000
264	A	268	GLY	0	0.003	0.001	21.366	0.018	0.018	0.000	0.000	0.000	0.000
265	A	269	ASN	0	0.027	0.006	21.605	0.035	0.035	0.000	0.000	0.000	0.000
266	A	270	ALA	0	0.011	0.008	23.518	0.014	0.014	0.000	0.000	0.000	0.000
267	A	271	LEU	0	0.018	0.007	25.807	0.012	0.012	0.000	0.000	0.000	0.000
268	A	272	GLY	0	0.030	0.011	26.622	0.011	0.011	0.000	0.000	0.000	0.000
269	A	273	GLN	0	-0.033	-0.007	27.652	0.010	0.010	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.038	-0.014	30.047	0.008	0.008	0.000	0.000	0.000	0.000
271	A	275	ALA	0	0.053	0.014	31.368	0.007	0.007	0.000	0.000	0.000	0.000
272	A	276	ALA	0	0.001	0.005	32.229	0.007	0.007	0.000	0.000	0.000	0.000
273	A	277	LYS	1	0.893	0.933	33.921	0.087	0.087	0.000	0.000	0.000	0.000
274	A	278	ALA	0	0.004	0.020	35.766	0.004	0.004	0.000	0.000	0.000	0.000
275	A	279	LEU	0	0.020	0.009	35.754	0.004	0.004	0.000	0.000	0.000	0.000
276	A	280	LEU	0	-0.048	-0.031	36.768	0.004	0.004	0.000	0.000	0.000	0.000
277	A	281	ALA	0	-0.064	-0.017	39.880	0.003	0.003	0.000	0.000	0.000	0.000
278	A	282	GLU	-1	-0.829	-0.897	41.804	-0.049	-0.049	0.000	0.000	0.000	0.000
279	A	283	VAL	0	-0.066	-0.015	41.793	0.003	0.003	0.000	0.000	0.000	0.000
280	A	284	GLH	0	-0.087	-0.061	43.891	0.002	0.002	0.000	0.000	0.000	0.000
281	A	285	DGN	0	-0.001	0.009	47.903	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:5:MET)