FMO DATABASE

FMODB ID: MNZ1Z

Calculation Name: 5F64-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5F64

Chain ID: A

ChEMBL ID:

UniProt ID: P0ACZ7

Base Structure: X-ray

Registration Date: 2023-09-23

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	204
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2303859.551912
FMO2-HF: Nuclear repulsion	2223624.540773
FMO2-HF: Total energy	-80235.011138
FMO2-MP2: Total energy	-80466.776103

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:0:ALA)

Summations of interaction energy for fragment #1(A:0:ALA)

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.
-2.162	0.111	-0.019	-1.185	-1.069	0.004

Interaction energy analysis for fragmet #1(A:0:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.019 / q_NPA : 0.010

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	2	ASN	0	-0.043	-0.029	3.878	-0.360	1.709	-0.017	-1.176	-0.876	0.004
4	A	3	ALA	0	0.007	-0.007	6.830	0.047	0.047	0.000	0.000	0.000	0.000
5	A	4	ILE	0	-0.022	-0.007	10.639	0.136	0.136	0.000	0.000	0.000	0.000
6	A	5	ILE	0	-0.020	-0.001	14.075	-0.019	-0.019	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.013	-0.013	17.154	0.038	0.038	0.000	0.000	0.000	0.000
8	A	7	ASP	-1	-0.790	-0.905	20.618	-0.241	-0.241	0.000	0.000	0.000	0.000
9	A	8	ASP	-1	-0.856	-0.941	23.043	-0.162	-0.162	0.000	0.000	0.000	0.000
10	A	9	HIS	0	0.010	0.020	25.971	0.011	0.011	0.000	0.000	0.000	0.000
11	A	10	PRO	0	0.029	0.001	24.888	-0.013	-0.013	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.008	-0.007	24.093	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	12	ALA	0	-0.002	0.010	22.972	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	13	ILE	0	0.030	0.025	19.793	-0.024	-0.024	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.004	0.000	19.042	-0.022	-0.022	0.000	0.000	0.000	0.000
16	A	15	ALA	0	-0.014	-0.006	19.169	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	16	ILE	0	0.025	0.000	15.626	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.827	0.875	14.862	0.142	0.142	0.000	0.000	0.000	0.000
19	A	18	ASN	0	-0.027	-0.010	14.202	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	19	LEU	0	-0.035	-0.021	14.213	0.018	0.018	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.031	0.016	10.560	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	21	ILE	0	0.057	0.036	9.780	-0.066	-0.066	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.828	0.913	10.426	0.260	0.260	0.000	0.000	0.000	0.000
24	A	23	ASN	0	-0.110	-0.075	10.019	0.099	0.099	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.925	-0.948	4.983	0.422	0.556	-0.001	-0.004	-0.129	0.000
26	A	25	ILE	0	-0.057	-0.009	4.780	-0.602	-0.532	-0.001	-0.005	-0.064	0.000
27	A	26	GLU	-1	-0.863	-0.932	5.865	-0.122	-0.122	0.000	0.000	0.000	0.000
28	A	27	ILE	0	-0.034	-0.032	7.681	-0.177	-0.177	0.000	0.000	0.000	0.000
29	A	28	LEU	0	0.010	0.020	8.287	0.136	0.136	0.000	0.000	0.000	0.000
30	A	29	ALA	0	-0.053	-0.037	11.564	0.094	0.094	0.000	0.000	0.000	0.000
31	A	30	GLU	-1	-0.765	-0.839	15.228	-0.293	-0.293	0.000	0.000	0.000	0.000
32	A	31	LEU	0	-0.049	-0.025	18.059	0.025	0.025	0.000	0.000	0.000	0.000
33	A	32	THR	0	0.034	0.014	21.290	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.825	-0.892	24.394	-0.179	-0.179	0.000	0.000	0.000	0.000
35	A	34	GLY	0	0.048	0.019	24.328	-0.020	-0.020	0.000	0.000	0.000	0.000
36	A	35	GLY	0	-0.048	-0.030	25.871	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	36	SER	0	-0.057	-0.057	23.177	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	37	ALA	0	0.002	0.007	21.083	-0.014	-0.014	0.000	0.000	0.000	0.000
39	A	38	VAL	0	0.017	0.003	20.211	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	39	GLN	0	0.044	0.018	20.537	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	40	ARG	1	0.945	0.980	18.113	0.219	0.219	0.000	0.000	0.000	0.000
42	A	41	VAL	0	0.056	0.038	15.664	-0.020	-0.020	0.000	0.000	0.000	0.000
43	A	42	GLU	-1	-0.765	-0.853	15.609	-0.295	-0.295	0.000	0.000	0.000	0.000
44	A	43	THR	0	-0.104	-0.059	17.242	0.019	0.019	0.000	0.000	0.000	0.000
45	A	44	LEU	0	-0.041	-0.033	12.938	0.027	0.027	0.000	0.000	0.000	0.000
46	A	45	LYS	1	0.821	0.919	11.685	0.282	0.282	0.000	0.000	0.000	0.000
47	A	46	PRO	0	0.055	0.047	9.364	-0.059	-0.059	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.790	-0.878	6.195	-3.022	-3.022	0.000	0.000	0.000	0.000
49	A	48	ILE	0	-0.047	-0.028	9.119	0.216	0.216	0.000	0.000	0.000	0.000
50	A	49	VAL	0	-0.012	-0.005	11.992	0.080	0.080	0.000	0.000	0.000	0.000
51	A	50	ILE	0	-0.002	0.002	13.881	0.016	0.016	0.000	0.000	0.000	0.000
52	A	51	ILE	0	-0.006	-0.005	17.417	0.036	0.036	0.000	0.000	0.000	0.000
53	A	52	ASP	-1	-0.782	-0.892	21.111	-0.212	-0.212	0.000	0.000	0.000	0.000
54	A	53	VAL	0	-0.036	-0.031	24.198	0.003	0.003	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.852	-0.919	27.336	-0.141	-0.141	0.000	0.000	0.000	0.000
56	A	55	ILE	0	-0.031	0.014	24.692	0.012	0.012	0.000	0.000	0.000	0.000
57	A	56	PRO	0	0.020	0.019	28.072	0.004	0.004	0.000	0.000	0.000	0.000
58	A	57	GLY	0	-0.008	-0.003	29.033	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.058	-0.033	27.743	0.006	0.006	0.000	0.000	0.000	0.000
60	A	59	ASN	0	0.094	0.043	27.905	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	60	GLY	0	0.118	0.060	25.379	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	61	ILE	0	0.013	-0.001	25.288	-0.017	-0.017	0.000	0.000	0.000	0.000
63	A	62	GLN	0	-0.066	-0.025	27.486	0.007	0.007	0.000	0.000	0.000	0.000
64	A	63	VAL	0	0.017	0.022	22.312	0.000	0.000	0.000	0.000	0.000	0.000
65	A	64	LEU	0	0.011	0.017	21.981	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	65	GLU	-1	-0.753	-0.841	23.802	-0.185	-0.185	0.000	0.000	0.000	0.000
67	A	66	THR	0	-0.098	-0.074	25.737	0.013	0.013	0.000	0.000	0.000	0.000
68	A	67	LEU	0	0.025	0.013	19.248	0.008	0.008	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.770	0.879	17.829	0.465	0.465	0.000	0.000	0.000	0.000
70	A	69	LYS	1	0.848	0.919	23.365	0.187	0.187	0.000	0.000	0.000	0.000
71	A	70	ARG	1	0.763	0.848	23.556	0.233	0.233	0.000	0.000	0.000	0.000
72	A	71	GLN	0	-0.043	-0.023	21.988	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	72	TYR	0	-0.023	-0.015	12.930	0.016	0.016	0.000	0.000	0.000	0.000
74	A	73	SER	0	-0.006	-0.009	15.679	-0.011	-0.011	0.000	0.000	0.000	0.000
75	A	74	GLY	0	0.037	0.034	13.472	-0.040	-0.040	0.000	0.000	0.000	0.000
76	A	75	ILE	0	0.008	0.000	10.859	0.144	0.144	0.000	0.000	0.000	0.000
77	A	76	ILE	0	-0.006	-0.003	14.533	0.010	0.010	0.000	0.000	0.000	0.000
78	A	77	ILE	0	-0.034	-0.009	15.097	0.035	0.035	0.000	0.000	0.000	0.000
79	A	78	ILE	0	0.001	0.000	18.682	0.011	0.011	0.000	0.000	0.000	0.000
80	A	79	VAL	0	-0.007	-0.004	20.274	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	80	SER	0	0.022	-0.021	23.200	0.020	0.020	0.000	0.000	0.000	0.000
82	A	81	ALA	0	0.021	0.014	26.603	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	82	LYS	1	0.866	0.936	28.644	0.143	0.143	0.000	0.000	0.000	0.000
84	A	83	ASN	0	0.007	0.013	29.553	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	84	ASP	-1	-0.794	-0.869	29.925	-0.177	-0.177	0.000	0.000	0.000	0.000
86	A	85	HIS	0	0.014	-0.008	30.864	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	86	PHE	0	0.015	0.000	31.434	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	87	TYR	0	0.012	0.013	30.625	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	88	GLY	0	0.076	0.034	27.541	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	89	LYS	1	0.803	0.901	27.602	0.155	0.155	0.000	0.000	0.000	0.000
91	A	90	HIS	0	-0.003	-0.001	29.438	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	91	CYS	0	-0.051	-0.023	25.276	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	92	ALA	0	0.018	0.014	25.251	-0.021	-0.021	0.000	0.000	0.000	0.000
94	A	93	ASP	-1	-0.844	-0.909	26.319	-0.191	-0.191	0.000	0.000	0.000	0.000
95	A	94	ALA	0	-0.056	-0.025	27.153	0.003	0.003	0.000	0.000	0.000	0.000
96	A	95	GLY	0	0.036	0.020	24.243	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	96	ALA	0	-0.019	-0.007	21.246	-0.038	-0.038	0.000	0.000	0.000	0.000
98	A	97	ASN	0	0.044	0.015	16.641	0.018	0.018	0.000	0.000	0.000	0.000
99	A	98	GLY	0	0.041	0.004	19.212	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	99	PHE	0	-0.052	-0.019	20.898	0.005	0.005	0.000	0.000	0.000	0.000
101	A	100	VAL	0	0.013	-0.002	20.135	0.012	0.012	0.000	0.000	0.000	0.000
102	A	101	SER	0	-0.039	-0.036	23.347	0.005	0.005	0.000	0.000	0.000	0.000
103	A	102	LYS	1	0.808	0.860	22.547	0.229	0.229	0.000	0.000	0.000	0.000
104	A	103	LYS	1	0.844	0.934	24.654	0.138	0.138	0.000	0.000	0.000	0.000
105	A	104	GLU	-1	-0.852	-0.924	26.356	-0.142	-0.142	0.000	0.000	0.000	0.000
106	A	105	GLY	0	0.007	0.014	24.036	0.001	0.001	0.000	0.000	0.000	0.000
107	A	106	MET	0	0.008	-0.019	18.645	-0.024	-0.024	0.000	0.000	0.000	0.000
108	A	107	ASN	0	0.013	0.003	18.435	-0.041	-0.041	0.000	0.000	0.000	0.000
109	A	108	ASN	0	0.041	0.032	18.375	-0.032	-0.032	0.000	0.000	0.000	0.000
110	A	109	ILE	0	0.025	0.020	15.883	-0.020	-0.020	0.000	0.000	0.000	0.000
111	A	110	ILE	0	0.035	0.026	10.959	-0.059	-0.059	0.000	0.000	0.000	0.000
112	A	111	ALA	0	0.002	0.013	14.038	-0.069	-0.069	0.000	0.000	0.000	0.000
113	A	112	ALA	0	-0.004	-0.007	16.207	-0.020	-0.020	0.000	0.000	0.000	0.000
114	A	113	ILE	0	0.013	0.003	10.519	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	114	GLU	-1	-0.829	-0.897	10.150	-1.173	-1.173	0.000	0.000	0.000	0.000
116	A	115	ALA	0	-0.009	-0.002	12.664	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	116	ALA	0	-0.008	-0.003	13.531	0.014	0.014	0.000	0.000	0.000	0.000
118	A	117	LYS	1	0.825	0.890	6.905	1.555	1.555	0.000	0.000	0.000	0.000
119	A	118	ASN	0	-0.095	-0.044	11.106	0.064	0.064	0.000	0.000	0.000	0.000
120	A	119	GLY	0	-0.004	0.011	13.733	0.089	0.089	0.000	0.000	0.000	0.000
121	A	120	TYR	0	-0.063	-0.024	16.042	0.090	0.090	0.000	0.000	0.000	0.000
122	A	121	CYS	0	-0.040	-0.026	17.649	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	122	TYR	0	-0.017	-0.019	19.241	0.025	0.025	0.000	0.000	0.000	0.000
124	A	123	PHE	0	0.023	0.013	21.213	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	124	PRO	0	-0.003	0.006	24.725	0.011	0.011	0.000	0.000	0.000	0.000
126	A	125	PHE	0	0.048	0.029	27.963	0.007	0.007	0.000	0.000	0.000	0.000
127	A	126	SER	0	-0.033	-0.025	30.150	0.007	0.007	0.000	0.000	0.000	0.000
128	A	127	LEU	0	0.048	0.035	33.682	0.003	0.003	0.000	0.000	0.000	0.000
129	A	128	ASN	0	0.026	-0.001	35.854	0.007	0.007	0.000	0.000	0.000	0.000
130	A	129	ARG	1	0.825	0.909	32.762	0.156	0.156	0.000	0.000	0.000	0.000
131	A	130	PHE	0	-0.037	-0.020	33.333	0.001	0.001	0.000	0.000	0.000	0.000
132	A	131	VAL	0	0.015	0.010	39.048	0.005	0.005	0.000	0.000	0.000	0.000
133	A	132	GLY	0	0.027	0.019	41.331	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	133	SER	0	-0.020	-0.027	44.206	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	134	LEU	0	-0.007	0.001	42.126	0.002	0.002	0.000	0.000	0.000	0.000
136	A	135	THR	0	0.024	0.032	41.231	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	136	SER	0	0.058	0.028	41.777	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	137	ASP	-1	-0.733	-0.837	43.263	-0.087	-0.087	0.000	0.000	0.000	0.000
139	A	138	GLN	0	-0.027	-0.025	36.361	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	139	GLN	0	0.042	0.017	38.620	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	140	LYS	1	0.818	0.909	40.504	0.081	0.081	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.009	0.009	37.671	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.799	-0.893	35.813	-0.149	-0.149	0.000	0.000	0.000	0.000
144	A	143	SER	0	-0.048	-0.024	37.422	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	144	LEU	0	-0.026	0.001	38.306	0.004	0.004	0.000	0.000	0.000	0.000
146	A	145	SER	0	0.007	-0.030	37.612	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	146	LYS	1	0.907	0.910	31.680	0.171	0.171	0.000	0.000	0.000	0.000
148	A	147	GLN	0	0.032	0.035	35.361	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	148	GLU	-1	-0.744	-0.836	38.135	-0.103	-0.103	0.000	0.000	0.000	0.000
150	A	149	ILE	0	0.012	0.011	34.093	0.004	0.004	0.000	0.000	0.000	0.000
151	A	150	SER	0	-0.027	-0.023	35.159	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	151	VAL	0	0.024	0.003	36.749	0.004	0.004	0.000	0.000	0.000	0.000
153	A	152	MET	0	-0.016	0.001	38.308	0.005	0.005	0.000	0.000	0.000	0.000
154	A	153	ARG	1	0.786	0.864	31.714	0.162	0.162	0.000	0.000	0.000	0.000
155	A	154	TYR	0	0.014	0.004	33.984	0.000	0.000	0.000	0.000	0.000	0.000
156	A	155	ILE	0	0.012	-0.001	39.623	0.005	0.005	0.000	0.000	0.000	0.000
157	A	156	LEU	0	-0.053	-0.033	39.980	0.004	0.004	0.000	0.000	0.000	0.000
158	A	157	ASP	-1	-0.856	-0.887	37.249	-0.111	-0.111	0.000	0.000	0.000	0.000
159	A	158	GLY	0	-0.030	-0.020	40.157	0.002	0.002	0.000	0.000	0.000	0.000
160	A	159	LYS	1	0.789	0.897	39.529	0.097	0.097	0.000	0.000	0.000	0.000
161	A	160	ASP	-1	-0.781	-0.899	43.693	-0.066	-0.066	0.000	0.000	0.000	0.000
162	A	161	ASN	0	-0.100	-0.063	45.412	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	162	ASN	0	0.037	0.012	46.291	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	163	ASP	-1	-0.803	-0.890	42.638	-0.078	-0.078	0.000	0.000	0.000	0.000
165	A	164	ILE	0	-0.037	-0.027	41.123	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	165	ALA	0	-0.063	-0.034	41.510	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.921	-0.953	40.990	-0.081	-0.081	0.000	0.000	0.000	0.000
168	A	167	LYS	1	0.894	0.939	34.078	0.120	0.120	0.000	0.000	0.000	0.000
169	A	168	MET	0	-0.093	-0.035	37.065	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	169	PHE	0	-0.006	0.007	34.938	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	170	ILE	0	-0.044	-0.013	40.326	0.003	0.003	0.000	0.000	0.000	0.000
172	A	171	SER	0	0.047	0.006	43.406	0.004	0.004	0.000	0.000	0.000	0.000
173	A	172	ASN	0	0.114	0.022	46.810	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	173	LYS	1	0.964	0.987	48.760	0.064	0.064	0.000	0.000	0.000	0.000
175	A	174	THR	0	0.004	0.031	44.384	0.001	0.001	0.000	0.000	0.000	0.000
176	A	175	VAL	0	0.043	0.037	43.774	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	176	SER	0	0.017	-0.008	45.785	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	177	THR	0	-0.058	-0.023	47.713	0.002	0.002	0.000	0.000	0.000	0.000
179	A	178	TYR	0	0.007	-0.002	41.397	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	179	LYS	1	0.932	0.961	44.989	0.073	0.073	0.000	0.000	0.000	0.000
181	A	180	SER	0	-0.022	-0.016	46.458	0.002	0.002	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.937	0.962	43.045	0.092	0.092	0.000	0.000	0.000	0.000
183	A	182	LEU	0	-0.027	-0.005	41.903	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	183	MET	0	-0.047	-0.016	44.913	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	184	GLU	-1	-0.927	-0.960	48.114	-0.073	-0.073	0.000	0.000	0.000	0.000
186	A	185	LYS	1	0.812	0.888	41.756	0.105	0.105	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.039	-0.016	42.153	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	187	GLU	-1	-0.857	-0.907	46.229	-0.072	-0.072	0.000	0.000	0.000	0.000
189	A	188	CYS	0	-0.100	-0.029	48.179	0.003	0.003	0.000	0.000	0.000	0.000
190	A	189	LYS	1	0.874	0.918	50.567	0.064	0.064	0.000	0.000	0.000	0.000
191	A	190	SER	0	0.004	-0.026	53.681	0.001	0.001	0.000	0.000	0.000	0.000
192	A	191	LEU	0	0.057	0.001	49.043	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	192	MET	0	0.055	0.034	49.939	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	193	ASP	-1	-0.813	-0.847	51.083	-0.064	-0.064	0.000	0.000	0.000	0.000
195	A	194	LEU	0	0.038	0.007	44.518	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	195	TYR	0	0.020	0.012	45.974	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	196	THR	0	-0.012	-0.029	46.669	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	197	PHE	0	-0.007	-0.014	41.888	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	198	ALA	0	0.002	0.002	42.498	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	199	GLN	0	-0.012	-0.004	42.270	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	200	ARG	1	0.827	0.907	43.717	0.077	0.077	0.000	0.000	0.000	0.000
202	A	201	ASN	0	-0.048	-0.052	40.678	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	202	LYS	1	0.836	0.932	38.486	0.085	0.085	0.000	0.000	0.000	0.000
204	A	203	ILE	0	0.006	0.012	37.007	-0.008	-0.008	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:ALA)