FMO DATABASE

FMODB ID: LZLM9

Calculation Name: 5H0J-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5H0J

Chain ID: A

ChEMBL ID:

UniProt ID: C6Y1J8

Base Structure: X-ray

Registration Date: 2023-06-21

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	234
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3163946.695935
FMO2-HF: Nuclear repulsion	3069093.049842
FMO2-HF: Total energy	-94853.646093
FMO2-MP2: Total energy	-95128.723796

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.
-6.283	-4.879	12.984	-5.15	-9.239	-0.027

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 : -0.017 / q_NPA : -0.014

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	THR	0	0.011	0.028	3.798	-0.797	0.624	-0.017	-0.542	-0.862	0.001
4	A	4	PHE	0	-0.004	-0.014	3.918	-1.316	-1.130	0.001	-0.097	-0.090	0.000
5	A	5	ALA	0	0.049	0.013	5.797	-0.195	-0.195	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.815	-0.910	2.010	-2.293	-6.966	10.570	-2.640	-3.258	-0.006
7	A	7	LYS	1	0.915	0.962	2.923	-1.353	0.971	1.042	-1.004	-2.361	-0.011
8	A	8	VAL	0	-0.017	-0.002	3.655	0.658	0.769	0.015	0.066	-0.193	0.000
9	A	9	ILE	0	0.006	0.006	4.791	0.265	0.392	-0.001	-0.004	-0.122	0.000
10	A	10	GLN	0	-0.037	-0.029	2.519	-3.979	-2.282	1.376	-0.919	-2.154	-0.011
11	A	11	PHE	0	0.002	-0.021	4.918	0.611	0.730	-0.001	-0.005	-0.113	0.000
12	A	12	ASN	0	-0.013	-0.017	8.124	0.318	0.318	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.910	0.963	4.199	3.088	3.180	-0.001	-0.005	-0.086	0.000
14	A	14	ASP	-1	-0.846	-0.915	7.212	-0.246	-0.246	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.114	-0.030	9.729	0.166	0.166	0.000	0.000	0.000	0.000
16	A	16	SER	0	-0.008	-0.018	12.869	0.009	0.009	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.050	-0.049	16.044	0.018	0.018	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.028	0.015	17.922	0.005	0.005	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.012	0.010	20.709	0.021	0.021	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.017	0.004	23.701	0.011	0.011	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.016	0.007	27.409	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.009	0.009	26.095	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.001	-0.007	30.040	0.007	0.007	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.062	0.017	32.896	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.017	0.013	34.445	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.057	-0.022	28.776	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.887	0.947	27.093	0.164	0.164	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.039	0.011	21.161	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.048	0.001	21.924	-0.004	-0.004	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.062	0.011	15.288	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.053	0.014	17.472	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.009	-0.009	12.900	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.856	0.928	11.812	0.592	0.592	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.971	-0.964	16.800	-0.250	-0.250	0.000	0.000	0.000	0.000
35	A	35	HIS	0	0.009	0.006	18.805	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.864	-0.932	16.686	-0.427	-0.427	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.001	-0.003	16.026	-0.056	-0.056	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.011	-0.003	15.239	-0.045	-0.045	0.000	0.000	0.000	0.000
39	A	39	MET	0	0.004	-0.005	8.549	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	HIS	0	0.074	0.048	11.676	-0.202	-0.202	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.014	0.002	13.749	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.035	-0.018	9.647	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.948	-0.977	7.651	-1.926	-1.926	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.009	0.007	10.383	-0.010	-0.010	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.001	-0.016	13.480	0.043	0.043	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.018	-0.023	9.124	0.082	0.082	0.000	0.000	0.000	0.000
47	A	47	HIS	0	0.039	0.016	6.206	0.183	0.183	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.831	0.935	10.792	0.589	0.589	0.000	0.000	0.000	0.000
49	A	49	TYR	0	-0.003	-0.012	13.481	0.084	0.084	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.065	-0.076	9.617	0.083	0.083	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.029	0.031	9.005	-0.362	-0.362	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.763	-0.871	9.307	-0.532	-0.532	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.038	-0.053	6.824	-0.223	-0.223	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.040	-0.018	10.027	0.174	0.174	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.002	0.008	12.005	-0.111	-0.111	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.765	0.872	12.157	0.667	0.667	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.030	0.019	15.260	0.041	0.041	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.003	0.005	15.401	-0.041	-0.041	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.007	-0.004	17.945	0.049	0.049	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.004	0.004	18.500	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.013	0.005	21.146	0.028	0.028	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.044	-0.026	23.203	0.015	0.015	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.028	-0.006	22.042	0.024	0.024	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.000	0.021	19.361	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.021	0.009	22.328	0.030	0.030	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.986	0.984	23.861	0.204	0.204	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.067	-0.028	25.027	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.026	0.006	25.178	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.004	-0.021	20.942	-0.016	-0.016	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.025	-0.004	20.403	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.049	-0.043	20.980	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.017	-0.023	19.142	-0.020	-0.020	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.005	0.005	16.010	-0.060	-0.060	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.010	0.007	14.506	-0.066	-0.066	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.005	-0.006	16.045	0.076	0.076	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.019	0.004	19.179	0.013	0.013	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.031	0.063	20.047	0.027	0.027	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.742	-0.824	21.721	-0.298	-0.298	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.030	0.008	23.698	-0.006	-0.006	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.966	0.992	24.723	0.204	0.204	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.842	0.897	24.515	0.262	0.262	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.034	0.020	18.515	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.018	-0.004	22.530	-0.006	-0.006	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.109	-0.070	24.944	0.007	0.007	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.866	-0.927	24.402	-0.253	-0.253	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.053	-0.015	19.716	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.030	0.007	21.035	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.015	0.005	16.708	-0.020	-0.020	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.005	-0.010	20.440	0.021	0.021	0.000	0.000	0.000	0.000
90	A	90	TYR	0	0.005	-0.002	21.137	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.001	0.001	23.054	0.040	0.040	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.038	0.015	24.623	-0.010	-0.010	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.927	0.971	27.313	0.226	0.226	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.071	0.022	27.822	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.019	-0.009	27.177	0.010	0.010	0.000	0.000	0.000	0.000
96	A	96	HIS	0	0.036	0.016	28.165	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.797	-0.890	25.190	-0.295	-0.295	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.032	-0.029	29.096	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.005	-0.020	27.220	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.028	0.010	24.821	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.018	-0.011	26.868	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.003	0.001	28.710	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.007	0.001	23.287	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.078	-0.005	20.792	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.866	-0.929	26.645	-0.170	-0.170	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.072	-0.013	24.444	0.009	0.009	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.006	0.000	21.890	0.005	0.005	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.025	-0.024	25.864	-0.006	-0.006	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.030	-0.005	28.336	0.009	0.009	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.072	-0.038	23.484	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.020	0.015	27.019	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.014	0.019	25.185	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.001	-0.019	20.555	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.937	-0.966	18.816	-0.380	-0.380	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.047	0.023	19.122	-0.021	-0.021	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.004	-0.008	20.274	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.005	-0.026	15.892	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.916	0.998	14.747	0.398	0.398	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.037	-0.023	16.501	0.009	0.009	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.031	-0.014	17.764	0.017	0.017	0.000	0.000	0.000	0.000
121	A	121	TYR	0	-0.004	0.007	11.874	-0.079	-0.079	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.012	-0.002	15.407	0.063	0.063	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.054	0.026	14.927	-0.040	-0.040	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.033	-0.041	16.941	0.032	0.032	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.010	0.012	18.458	-0.016	-0.016	0.000	0.000	0.000	0.000
126	A	126	CYS	0	0.004	0.021	19.546	0.010	0.010	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.020	0.024	16.050	-0.008	-0.008	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.004	0.002	17.226	-0.034	-0.034	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.047	0.021	20.151	0.019	0.019	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.006	-0.005	23.576	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.012	0.010	26.795	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.056	0.055	29.379	0.007	0.007	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.032	-0.014	32.090	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.032	-0.003	35.178	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.075	0.034	38.888	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.006	-0.007	41.014	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.060	0.033	38.395	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.890	0.960	35.367	0.132	0.132	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.863	-0.941	29.792	-0.193	-0.193	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.871	0.934	33.475	0.118	0.118	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.040	0.013	28.122	-0.018	-0.018	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.035	-0.041	29.102	0.013	0.013	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.032	-0.018	27.968	-0.028	-0.028	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.044	-0.007	25.254	0.021	0.021	0.000	0.000	0.000	0.000
145	A	145	TYR	0	-0.015	-0.012	27.567	0.016	0.016	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.862	-0.937	30.557	-0.128	-0.128	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.025	-0.014	32.842	0.010	0.010	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.876	0.922	32.482	0.073	0.073	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.037	0.021	33.256	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.009	0.013	28.279	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.821	-0.912	28.618	-0.094	-0.094	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.934	0.963	28.336	0.041	0.041	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.034	-0.004	28.614	0.006	0.006	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.014	-0.004	23.983	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.010	0.002	23.757	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.844	-0.942	23.104	-0.029	-0.029	0.000	0.000	0.000	0.000
157	A	157	PHE	0	-0.010	-0.002	17.699	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.030	-0.016	19.023	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.007	0.001	19.454	-0.023	-0.023	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.855	-0.934	16.704	0.014	0.014	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.043	-0.022	14.865	-0.063	-0.063	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.013	-0.011	14.857	-0.053	-0.053	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.938	0.973	14.681	-0.114	-0.114	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.939	0.987	9.796	0.489	0.489	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.014	0.021	10.806	-0.176	-0.176	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.010	-0.004	12.119	-0.071	-0.071	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.097	-0.059	8.849	-0.018	-0.018	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.023	-0.001	7.064	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.019	0.007	8.912	-0.125	-0.125	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.025	-0.016	11.304	-0.024	-0.024	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.008	0.000	14.785	0.064	0.064	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.007	0.001	17.534	-0.012	-0.012	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.786	-0.870	20.012	-0.082	-0.082	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.015	-0.028	22.808	0.016	0.016	0.000	0.000	0.000	0.000
175	A	175	CYS	0	-0.053	0.007	21.550	-0.030	-0.030	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.045	0.011	22.332	0.021	0.021	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.011	0.015	23.257	-0.019	-0.019	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.018	0.017	24.089	0.014	0.014	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.029	-0.041	26.874	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.032	0.016	29.968	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.020	0.023	32.771	0.009	0.009	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.927	0.948	32.295	0.100	0.100	0.000	0.000	0.000	0.000
183	A	183	ASN	0	0.003	0.012	25.179	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.811	-0.913	28.383	-0.109	-0.109	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.899	0.948	30.296	0.093	0.093	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.009	0.005	24.335	0.011	0.011	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.065	0.013	23.383	0.007	0.007	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.005	0.007	26.922	0.008	0.008	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.926	0.972	29.735	0.077	0.077	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.005	0.005	23.486	0.010	0.010	0.000	0.000	0.000	0.000
191	A	191	ASN	0	0.011	-0.004	24.538	0.008	0.008	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.029	-0.012	26.347	0.010	0.010	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.042	-0.010	27.348	0.010	0.010	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.006	-0.019	22.682	0.007	0.007	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.898	0.958	23.568	0.019	0.019	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.025	0.020	19.240	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.005	-0.010	18.969	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.908	0.981	23.074	0.056	0.056	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.836	0.907	25.762	0.095	0.095	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.005	0.000	25.218	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.022	0.019	26.805	0.012	0.012	0.000	0.000	0.000	0.000
202	A	202	ALA	0	0.007	0.012	27.520	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.002	-0.003	27.172	0.009	0.009	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.806	-0.891	30.085	-0.132	-0.132	0.000	0.000	0.000	0.000
205	A	205	HIS	0	0.051	0.044	26.318	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.099	0.048	26.657	0.013	0.013	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.931	0.974	29.997	0.184	0.184	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.011	-0.008	31.710	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.026	0.019	31.507	0.009	0.009	0.000	0.000	0.000	0.000
210	A	210	MET	0	-0.018	-0.012	32.462	0.008	0.008	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.076	-0.012	35.210	0.003	0.003	0.000	0.000	0.000	0.000
212	A	212	TYR	0	0.004	0.001	37.560	0.007	0.007	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.891	0.953	37.583	0.111	0.111	0.000	0.000	0.000	0.000
214	A	214	THR	0	0.035	0.009	37.923	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.016	0.003	39.212	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.039	-0.024	39.841	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.893	0.947	34.554	0.159	0.159	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.045	0.020	35.388	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.048	0.037	36.184	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	TYR	0	-0.015	-0.019	33.456	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.003	0.008	31.282	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.808	-0.903	31.794	-0.136	-0.136	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.822	0.901	32.938	0.121	0.121	0.000	0.000	0.000	0.000
224	A	224	TYR	0	-0.021	-0.050	26.560	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.041	0.023	28.736	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.072	-0.036	29.933	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.008	-0.007	28.826	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.015	-0.022	24.543	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.909	0.962	27.017	0.144	0.144	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.032	0.012	29.545	0.008	0.008	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.014	-0.006	23.042	0.006	0.006	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.033	-0.012	25.856	0.003	0.003	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.034	-0.013	27.220	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.041	-0.010	28.738	0.007	0.007	0.000	0.000	0.000	0.000

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