FMO DATABASE

FMODB ID: 94YN2

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	OptHSide
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	-3165935.602981
FMO2-HF: Nuclear repulsion	3071081.162475
FMO2-HF: Total energy	-94854.440506
FMO2-MP2: Total energy	-95129.597748

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.
-9.161	-4.263	8.9	-4.69	-9.11	-0.029

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 : -0.039 / q_NPA : -0.028

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	-0.010	3.798	-0.659	0.763	-0.018	-0.541	-0.863	0.001
4	A	4	PHE	0	-0.006	-0.020	3.970	-1.195	-1.048	0.001	-0.077	-0.072	0.000
5	A	5	ALA	0	0.048	0.016	5.849	-0.175	-0.175	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.803	-0.881	2.155	-3.634	-5.296	6.073	-1.775	-2.636	-0.004
7	A	7	LYS	1	0.872	0.947	2.851	-1.873	0.475	1.011	-1.089	-2.271	-0.012
8	A	8	VAL	0	-0.028	-0.009	3.684	0.621	0.725	0.016	0.072	-0.192	0.000
9	A	9	ILE	0	-0.011	0.000	4.890	0.373	0.373	0.000	0.000	0.000	0.000
10	A	10	GLN	0	-0.028	-0.027	2.521	-5.251	-2.951	1.819	-1.265	-2.854	-0.014
11	A	11	PHE	0	-0.001	-0.023	4.660	0.624	0.782	-0.001	-0.014	-0.143	0.000
12	A	12	ASN	0	-0.009	-0.011	7.832	0.298	0.298	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.861	0.928	4.648	3.126	3.207	-0.001	-0.001	-0.079	0.000
14	A	14	ASP	-1	-0.834	-0.894	6.627	-0.344	-0.344	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.099	-0.028	9.339	0.183	0.183	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.002	-0.019	12.484	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	TYR	0	-0.067	-0.049	15.651	0.022	0.022	0.000	0.000	0.000	0.000
18	A	18	THR	0	0.034	0.016	17.458	0.004	0.004	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.004	0.008	20.254	0.022	0.022	0.000	0.000	0.000	0.000
20	A	20	SER	0	-0.019	0.005	23.510	0.010	0.010	0.000	0.000	0.000	0.000
21	A	21	THR	0	0.021	0.004	26.981	-0.014	-0.014	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.014	0.009	25.848	0.002	0.002	0.000	0.000	0.000	0.000
23	A	23	PRO	0	0.001	-0.008	29.641	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	PRO	0	0.059	0.017	32.528	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.011	0.009	34.121	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	26	ILE	0	-0.067	-0.028	28.490	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.901	0.949	26.873	0.166	0.166	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.025	0.006	20.808	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	MET	0	-0.038	0.009	22.083	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	30	ASN	0	0.047	0.005	15.124	-0.051	-0.051	0.000	0.000	0.000	0.000
31	A	31	PRO	0	0.063	0.016	17.243	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.002	-0.007	12.735	-0.021	-0.021	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.817	0.906	11.635	0.598	0.598	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.883	-0.894	16.630	-0.241	-0.241	0.000	0.000	0.000	0.000
35	A	35	HIS	0	-0.018	-0.012	18.732	0.012	0.012	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.834	-0.919	16.701	-0.428	-0.428	0.000	0.000	0.000	0.000
37	A	37	GLN	0	-0.007	-0.007	16.106	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.012	-0.003	15.391	-0.042	-0.042	0.000	0.000	0.000	0.000
39	A	39	MET	0	0.010	-0.002	8.753	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	40	HIS	0	0.073	0.044	11.795	-0.198	-0.198	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.008	0.005	13.924	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	42	VAL	0	-0.039	-0.022	9.723	-0.022	-0.022	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.852	-0.925	7.454	-2.108	-2.108	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.014	0.009	10.574	-0.009	-0.009	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.003	-0.017	13.538	0.046	0.046	0.000	0.000	0.000	0.000
46	A	46	TYR	0	-0.018	-0.023	9.194	0.075	0.075	0.000	0.000	0.000	0.000
47	A	47	HIS	0	0.045	0.021	6.539	0.222	0.222	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.863	0.955	10.843	0.569	0.569	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.002	-0.016	13.508	0.086	0.086	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.073	-0.074	9.728	0.077	0.077	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.007	0.011	9.062	-0.266	-0.266	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.676	-0.832	9.345	-0.494	-0.494	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.016	-0.033	6.966	-0.271	-0.271	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.047	-0.011	10.065	0.172	0.172	0.000	0.000	0.000	0.000
55	A	55	SER	0	-0.020	-0.004	12.049	-0.107	-0.107	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.766	0.869	12.230	0.660	0.660	0.000	0.000	0.000	0.000
57	A	57	TYR	0	0.028	0.017	15.305	0.035	0.035	0.000	0.000	0.000	0.000
58	A	58	LEU	0	0.013	0.009	15.386	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	59	ILE	0	-0.007	-0.001	17.984	0.050	0.050	0.000	0.000	0.000	0.000
60	A	60	LEU	0	0.011	0.008	18.338	-0.035	-0.035	0.000	0.000	0.000	0.000
61	A	61	GLY	0	0.022	0.007	21.182	0.027	0.027	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.050	-0.024	23.239	0.013	0.013	0.000	0.000	0.000	0.000
63	A	63	ASN	0	0.011	-0.019	21.837	0.021	0.021	0.000	0.000	0.000	0.000
64	A	64	PRO	0	-0.002	0.017	19.117	0.016	0.016	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.017	0.010	22.163	0.030	0.030	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.826	0.860	23.749	0.214	0.214	0.000	0.000	0.000	0.000
67	A	67	PHE	0	-0.052	-0.020	24.905	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.026	0.008	25.111	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	69	SER	0	-0.010	-0.035	20.861	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.032	-0.007	20.359	-0.043	-0.043	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.044	-0.038	20.878	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	72	THR	0	-0.020	-0.023	19.167	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.008	0.001	15.983	-0.060	-0.060	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.013	0.005	14.659	-0.065	-0.065	0.000	0.000	0.000	0.000
75	A	75	PRO	0	0.005	-0.007	15.991	0.074	0.074	0.000	0.000	0.000	0.000
76	A	76	PHE	0	0.005	0.000	19.123	0.011	0.011	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.036	0.066	20.071	0.026	0.026	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.750	-0.822	21.735	-0.290	-0.290	0.000	0.000	0.000	0.000
79	A	79	PRO	0	0.033	0.009	23.777	-0.007	-0.007	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.958	0.988	24.796	0.201	0.201	0.000	0.000	0.000	0.000
81	A	81	ARG	1	0.850	0.893	24.616	0.255	0.255	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.014	0.011	18.665	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	83	ILE	0	-0.015	-0.004	22.639	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.096	-0.080	25.098	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.856	-0.898	24.259	-0.246	-0.246	0.000	0.000	0.000	0.000
86	A	86	CYS	0	-0.082	-0.028	19.805	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	87	ASN	0	-0.029	0.007	21.122	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.008	0.007	16.901	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	89	PRO	0	0.011	-0.006	20.740	0.019	0.019	0.000	0.000	0.000	0.000
90	A	90	TYR	0	-0.018	-0.024	21.315	-0.038	-0.038	0.000	0.000	0.000	0.000
91	A	91	SER	0	0.008	0.012	23.200	0.039	0.039	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.047	0.024	24.735	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	93	LYS	1	0.942	0.977	27.415	0.228	0.228	0.000	0.000	0.000	0.000
94	A	94	LEU	0	0.069	0.031	27.865	-0.017	-0.017	0.000	0.000	0.000	0.000
95	A	95	SER	0	-0.018	-0.015	27.202	0.010	0.010	0.000	0.000	0.000	0.000
96	A	96	HIS	0	0.041	0.022	28.175	-0.020	-0.020	0.000	0.000	0.000	0.000
97	A	97	GLU	-1	-0.774	-0.877	25.022	-0.291	-0.291	0.000	0.000	0.000	0.000
98	A	98	PRO	0	-0.029	-0.028	29.060	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	SER	0	0.010	-0.011	27.246	0.010	0.010	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.027	0.004	24.796	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.032	-0.019	26.916	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.001	0.003	28.748	0.001	0.001	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.007	0.001	23.307	0.005	0.005	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.080	0.008	20.761	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.816	-0.881	26.699	-0.167	-0.167	0.000	0.000	0.000	0.000
106	A	106	MET	0	-0.067	-0.013	24.613	0.010	0.010	0.000	0.000	0.000	0.000
107	A	107	ILE	0	0.010	0.004	22.016	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.041	-0.036	25.920	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	ALA	0	-0.018	0.000	28.393	0.008	0.008	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.064	-0.034	23.566	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.020	0.016	27.076	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.009	0.015	25.243	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	113	ALA	0	-0.009	-0.024	20.665	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.930	-0.962	18.808	-0.380	-0.380	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.046	0.023	19.180	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.003	-0.006	20.459	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.012	-0.033	15.954	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.838	0.957	14.280	0.440	0.440	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.017	-0.012	16.554	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	PHE	0	-0.027	-0.014	17.823	0.017	0.017	0.000	0.000	0.000	0.000
121	A	121	TYR	0	0.008	0.011	11.927	-0.076	-0.076	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.013	-0.003	15.456	0.062	0.062	0.000	0.000	0.000	0.000
123	A	123	SER	0	0.053	0.024	14.706	-0.038	-0.038	0.000	0.000	0.000	0.000
124	A	124	SER	0	-0.030	-0.040	16.977	0.030	0.030	0.000	0.000	0.000	0.000
125	A	125	PRO	0	-0.003	0.012	18.364	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	126	CYS	0	-0.005	0.020	19.442	0.009	0.009	0.000	0.000	0.000	0.000
127	A	127	PRO	0	0.020	0.024	15.768	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.008	0.000	16.847	-0.035	-0.035	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.057	0.026	19.919	0.020	0.020	0.000	0.000	0.000	0.000
130	A	130	PHE	0	0.000	-0.012	23.370	0.009	0.009	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.019	0.015	26.495	0.005	0.005	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.011	0.002	29.111	0.006	0.006	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.005	-0.006	31.814	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.016	0.001	34.938	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.067	0.030	38.643	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.000	-0.005	40.683	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.069	0.040	38.201	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.876	0.939	35.199	0.131	0.131	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.820	-0.907	29.542	-0.193	-0.193	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.891	0.948	33.284	0.114	0.114	0.000	0.000	0.000	0.000
141	A	141	ASN	0	0.022	0.012	27.635	-0.019	-0.019	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.005	0.009	28.902	0.011	0.011	0.000	0.000	0.000	0.000
143	A	143	ASN	0	-0.011	-0.019	27.755	-0.026	-0.026	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.046	-0.002	25.054	0.021	0.021	0.000	0.000	0.000	0.000
145	A	145	TYR	0	0.004	0.002	27.508	0.014	0.014	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.841	-0.919	30.476	-0.124	-0.124	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.027	-0.015	32.772	0.009	0.009	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.901	0.939	32.493	0.066	0.066	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.027	0.019	33.167	0.002	0.002	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.010	0.013	27.993	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	GLU	-1	-0.787	-0.899	28.535	-0.082	-0.082	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.937	0.962	28.238	0.037	0.037	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.031	-0.004	28.455	0.007	0.007	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.013	-0.006	23.939	0.001	0.001	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.037	-0.012	23.663	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.824	-0.936	22.989	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	157	PHE	0	0.000	0.000	17.316	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.030	-0.014	18.917	-0.022	-0.022	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.006	0.001	19.314	-0.021	-0.021	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.821	-0.898	16.564	0.058	0.058	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.032	-0.012	14.687	-0.056	-0.056	0.000	0.000	0.000	0.000
162	A	162	ILE	0	-0.016	-0.010	14.706	-0.049	-0.049	0.000	0.000	0.000	0.000
163	A	163	ARG	1	0.890	0.930	14.706	-0.141	-0.141	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.942	0.984	9.560	0.429	0.429	0.000	0.000	0.000	0.000
165	A	165	GLN	0	0.006	0.009	10.607	-0.176	-0.176	0.000	0.000	0.000	0.000
166	A	166	LEU	0	-0.001	-0.001	11.917	-0.073	-0.073	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.084	-0.047	8.790	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.001	0.002	7.072	-0.059	-0.059	0.000	0.000	0.000	0.000
169	A	169	GLY	0	-0.004	0.013	8.941	-0.144	-0.144	0.000	0.000	0.000	0.000
170	A	170	ILE	0	-0.020	-0.011	11.300	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	171	THR	0	0.015	0.007	14.785	0.062	0.062	0.000	0.000	0.000	0.000
172	A	172	THR	0	0.014	0.005	17.563	-0.014	-0.014	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.791	-0.865	20.010	-0.068	-0.068	0.000	0.000	0.000	0.000
174	A	174	THR	0	0.024	-0.012	22.824	0.016	0.016	0.000	0.000	0.000	0.000
175	A	175	CYS	0	-0.068	0.001	20.765	-0.022	-0.022	0.000	0.000	0.000	0.000
176	A	176	PHE	0	0.057	0.014	22.378	0.020	0.020	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.006	0.011	23.294	-0.018	-0.018	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.015	0.018	24.178	0.013	0.013	0.000	0.000	0.000	0.000
179	A	179	GLY	0	-0.017	-0.030	26.912	-0.004	-0.004	0.000	0.000	0.000	0.000
180	A	180	THR	0	0.047	0.020	30.004	0.001	0.001	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.015	0.016	32.762	0.010	0.010	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.928	0.944	32.014	0.102	0.102	0.000	0.000	0.000	0.000
183	A	183	ASN	0	-0.011	0.000	25.168	0.009	0.009	0.000	0.000	0.000	0.000
184	A	184	GLU	-1	-0.759	-0.868	28.246	-0.099	-0.099	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.783	0.882	30.151	0.097	0.097	0.000	0.000	0.000	0.000
186	A	186	PHE	0	-0.020	-0.004	24.357	0.011	0.011	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.070	0.017	22.878	0.007	0.007	0.000	0.000	0.000	0.000
188	A	188	MET	0	-0.003	0.008	26.754	0.008	0.008	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.891	0.960	29.401	0.077	0.077	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.008	0.002	23.307	0.010	0.010	0.000	0.000	0.000	0.000
191	A	191	ASN	0	0.003	-0.005	24.617	0.009	0.009	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.002	0.004	26.299	0.011	0.011	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.029	-0.003	27.303	0.011	0.011	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.002	-0.015	22.732	0.007	0.007	0.000	0.000	0.000	0.000
195	A	195	LYS	1	0.861	0.940	23.569	0.012	0.012	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.027	0.020	19.219	0.002	0.002	0.000	0.000	0.000	0.000
197	A	197	PHE	0	0.002	-0.011	18.779	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	198	LYS	1	0.875	0.949	23.073	0.059	0.059	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.856	0.913	25.754	0.090	0.090	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.004	-0.003	24.882	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	201	VAL	0	0.013	0.015	26.841	0.011	0.011	0.000	0.000	0.000	0.000
202	A	202	ALA	0	-0.007	0.004	27.558	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	203	LEU	0	-0.002	0.003	27.348	0.008	0.008	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.794	-0.894	30.125	-0.129	-0.129	0.000	0.000	0.000	0.000
205	A	205	HIS	0	0.053	0.037	26.330	0.000	0.000	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.088	0.041	26.707	0.012	0.012	0.000	0.000	0.000	0.000
207	A	207	ARG	1	0.893	0.951	30.026	0.181	0.181	0.000	0.000	0.000	0.000
208	A	208	PHE	0	-0.005	-0.007	31.752	0.009	0.009	0.000	0.000	0.000	0.000
209	A	209	ILE	0	0.014	0.015	31.543	0.009	0.009	0.000	0.000	0.000	0.000
210	A	210	MET	0	-0.016	-0.012	32.406	0.008	0.008	0.000	0.000	0.000	0.000
211	A	211	GLN	0	-0.030	0.009	35.256	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	TYR	0	-0.001	-0.007	37.436	0.004	0.004	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.897	0.961	37.557	0.107	0.107	0.000	0.000	0.000	0.000
214	A	214	THR	0	0.040	0.021	37.952	0.001	0.001	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.013	0.001	39.260	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	216	SER	0	-0.037	-0.018	39.789	0.003	0.003	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.854	0.901	34.604	0.159	0.159	0.000	0.000	0.000	0.000
218	A	218	GLN	0	0.021	0.001	35.440	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	219	PHE	0	0.052	0.034	36.237	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	220	TYR	0	-0.022	-0.020	33.545	0.001	0.001	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.003	0.008	31.361	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	222	ASP	-1	-0.797	-0.887	31.846	-0.132	-0.132	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.824	0.910	33.258	0.118	0.118	0.000	0.000	0.000	0.000
224	A	224	TYR	0	-0.015	-0.045	26.500	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	225	ILE	0	0.037	0.021	28.748	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.073	-0.039	29.985	0.005	0.005	0.000	0.000	0.000	0.000
227	A	227	ALA	0	-0.014	-0.012	28.917	0.007	0.007	0.000	0.000	0.000	0.000
228	A	228	PHE	0	-0.018	-0.022	24.122	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.921	0.960	27.065	0.144	0.144	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.033	0.019	29.593	0.008	0.008	0.000	0.000	0.000	0.000
231	A	231	LEU	0	-0.029	-0.013	23.166	0.007	0.007	0.000	0.000	0.000	0.000
232	A	232	ASN	0	-0.023	-0.006	25.912	0.001	0.001	0.000	0.000	0.000	0.000
233	A	233	ASN	0	-0.045	-0.019	27.265	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	SER	0	-0.037	-0.007	28.777	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)