FMO DATABASE

FMODB ID: N9N1Q

Calculation Name: 5VYM-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5VYM

Chain ID: A

ChEMBL ID:

UniProt ID: A1A399

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	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	226
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2309060.605991
FMO2-HF: Nuclear repulsion	2224281.426944
FMO2-HF: Total energy	-84779.179047
FMO2-MP2: Total energy	-85030.256233

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.
-3.895	-1.846	-0.012	-1.257	-0.78	0.003

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 : -0.003 / q_NPA : 0.003

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	SER	0	-0.049	-0.049	3.734	-1.701	0.348	-0.012	-1.257	-0.780	0.003
4	A	3	ASP	-1	-0.760	-0.863	6.479	-0.891	-0.891	0.000	0.000	0.000	0.000
5	A	4	THR	0	-0.074	-0.037	8.181	0.335	0.335	0.000	0.000	0.000	0.000
6	A	5	ALA	0	0.001	0.015	10.594	-0.197	-0.197	0.000	0.000	0.000	0.000
7	A	6	ILE	0	-0.020	-0.012	12.325	0.123	0.123	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.025	0.005	14.542	-0.033	-0.033	0.000	0.000	0.000	0.000
9	A	8	PHE	0	-0.020	-0.011	17.212	0.054	0.054	0.000	0.000	0.000	0.000
10	A	9	SER	0	0.044	0.024	19.278	0.010	0.010	0.000	0.000	0.000	0.000
11	A	10	ALA	0	0.007	-0.008	22.283	0.011	0.011	0.000	0.000	0.000	0.000
12	A	11	GLU	-1	-0.822	-0.916	24.019	-0.166	-0.166	0.000	0.000	0.000	0.000
13	A	12	SER	0	0.023	0.015	25.394	0.016	0.016	0.000	0.000	0.000	0.000
14	A	13	GLU	-1	-0.816	-0.883	25.255	-0.211	-0.211	0.000	0.000	0.000	0.000
15	A	14	TRP	0	-0.076	-0.031	27.223	0.011	0.011	0.000	0.000	0.000	0.000
16	A	15	ALA	0	0.025	0.012	29.900	0.010	0.010	0.000	0.000	0.000	0.000
17	A	16	THR	0	-0.061	-0.042	29.217	0.004	0.004	0.000	0.000	0.000	0.000
18	A	17	ARG	1	0.800	0.904	27.299	0.192	0.192	0.000	0.000	0.000	0.000
19	A	18	SER	0	0.002	-0.013	32.529	0.011	0.011	0.000	0.000	0.000	0.000
20	A	19	GLN	0	0.019	0.008	35.936	0.004	0.004	0.000	0.000	0.000	0.000
21	A	20	THR	0	0.077	0.049	35.227	0.009	0.009	0.000	0.000	0.000	0.000
22	A	21	LEU	0	0.007	-0.024	38.652	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	22	PRO	0	-0.004	0.009	40.527	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	23	SER	0	-0.011	-0.031	35.841	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	24	MET	0	0.017	0.024	35.736	-0.008	-0.008	0.000	0.000	0.000	0.000
26	A	25	LYS	1	0.785	0.919	35.780	0.111	0.111	0.000	0.000	0.000	0.000
27	A	26	LEU	0	0.035	0.020	31.270	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	27	ASN	0	0.003	-0.016	28.241	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	28	HIS	0	0.036	0.045	21.940	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	29	TRP	0	0.027	0.002	19.417	-0.028	-0.028	0.000	0.000	0.000	0.000
31	A	30	HIS	0	-0.022	-0.016	23.569	-0.022	-0.022	0.000	0.000	0.000	0.000
32	A	31	ASP	-1	-0.774	-0.862	24.737	-0.271	-0.271	0.000	0.000	0.000	0.000
33	A	32	VAL	0	-0.001	-0.001	18.831	-0.025	-0.025	0.000	0.000	0.000	0.000
34	A	33	ARG	1	0.772	0.860	19.943	0.219	0.219	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.787	-0.867	21.065	-0.283	-0.283	0.000	0.000	0.000	0.000
36	A	35	TRP	0	0.032	0.015	19.691	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	36	TYR	0	-0.027	-0.012	13.568	-0.051	-0.051	0.000	0.000	0.000	0.000
38	A	37	ARG	1	0.838	0.906	17.392	0.255	0.255	0.000	0.000	0.000	0.000
39	A	38	ALA	0	0.042	0.032	19.540	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	39	PHE	0	0.005	-0.010	14.976	0.005	0.005	0.000	0.000	0.000	0.000
41	A	40	LEU	0	-0.078	-0.038	14.734	-0.040	-0.040	0.000	0.000	0.000	0.000
42	A	41	ASP	-1	-0.907	-0.957	16.283	-0.310	-0.310	0.000	0.000	0.000	0.000
43	A	42	ALA	0	-0.071	-0.023	17.840	0.034	0.034	0.000	0.000	0.000	0.000
44	A	43	GLY	0	-0.023	-0.010	15.639	0.006	0.006	0.000	0.000	0.000	0.000
45	A	44	SER	0	-0.066	-0.035	12.676	-0.041	-0.041	0.000	0.000	0.000	0.000
46	A	45	ARG	1	0.826	0.898	7.689	1.612	1.612	0.000	0.000	0.000	0.000
47	A	46	ALA	0	0.045	0.063	10.489	-0.240	-0.240	0.000	0.000	0.000	0.000
48	A	47	ASP	-1	-0.741	-0.851	7.609	-2.547	-2.547	0.000	0.000	0.000	0.000
49	A	48	ILE	0	-0.034	-0.020	11.164	0.156	0.156	0.000	0.000	0.000	0.000
50	A	49	VAL	0	-0.002	0.004	10.551	-0.061	-0.061	0.000	0.000	0.000	0.000
51	A	50	PRO	0	-0.017	-0.001	13.485	0.060	0.060	0.000	0.000	0.000	0.000
52	A	51	LEU	0	0.039	0.019	15.731	-0.020	-0.020	0.000	0.000	0.000	0.000
53	A	52	ALA	0	0.069	0.039	17.768	0.004	0.004	0.000	0.000	0.000	0.000
54	A	53	TYR	0	-0.057	-0.024	12.245	0.020	0.020	0.000	0.000	0.000	0.000
55	A	54	ASP	-1	-0.772	-0.862	11.781	-0.306	-0.306	0.000	0.000	0.000	0.000
56	A	55	TRP	0	-0.042	-0.052	10.297	-0.120	-0.120	0.000	0.000	0.000	0.000
57	A	56	SER	0	-0.053	-0.048	11.049	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	57	SER	0	-0.021	-0.012	5.878	0.134	0.134	0.000	0.000	0.000	0.000
59	A	58	TYR	0	-0.084	-0.055	7.556	-0.103	-0.103	0.000	0.000	0.000	0.000
60	A	59	LYS	1	0.885	0.920	8.647	0.720	0.720	0.000	0.000	0.000	0.000
61	A	60	THR	0	-0.079	-0.031	11.830	0.126	0.126	0.000	0.000	0.000	0.000
62	A	61	VAL	0	0.038	0.038	12.898	-0.132	-0.132	0.000	0.000	0.000	0.000
63	A	62	VAL	0	0.008	0.003	15.294	0.064	0.064	0.000	0.000	0.000	0.000
64	A	63	LEU	0	0.038	0.020	18.202	-0.024	-0.024	0.000	0.000	0.000	0.000
65	A	64	PRO	0	-0.006	0.027	20.227	0.035	0.035	0.000	0.000	0.000	0.000
66	A	65	THR	0	0.028	-0.041	23.339	0.003	0.003	0.000	0.000	0.000	0.000
67	A	66	VAL	0	-0.047	-0.010	21.649	0.001	0.001	0.000	0.000	0.000	0.000
68	A	67	LEU	0	0.034	0.004	25.062	0.010	0.010	0.000	0.000	0.000	0.000
69	A	68	ILE	0	-0.039	-0.008	27.310	0.011	0.011	0.000	0.000	0.000	0.000
70	A	69	LEU	0	-0.015	-0.024	22.995	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	70	SER	0	0.062	0.022	24.636	0.016	0.016	0.000	0.000	0.000	0.000
72	A	71	ALA	0	0.051	0.030	26.478	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	72	ALA	0	0.070	0.044	24.556	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	73	ASP	-1	-0.846	-0.906	21.152	-0.222	-0.222	0.000	0.000	0.000	0.000
75	A	74	THR	0	-0.056	-0.047	22.030	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	75	GLN	0	-0.025	-0.020	23.977	0.001	0.001	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.861	0.917	15.954	0.270	0.270	0.000	0.000	0.000	0.000
78	A	77	LEU	0	-0.048	-0.029	18.528	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	78	ALA	0	0.032	0.003	20.425	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	79	ASP	-1	-0.781	-0.871	20.043	-0.113	-0.113	0.000	0.000	0.000	0.000
81	A	80	PHE	0	-0.069	-0.031	12.641	0.010	0.010	0.000	0.000	0.000	0.000
82	A	81	ALA	0	-0.009	-0.010	17.780	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	82	ALA	0	-0.042	-0.010	20.163	0.011	0.011	0.000	0.000	0.000	0.000
84	A	83	ALA	0	-0.042	-0.015	17.065	0.020	0.020	0.000	0.000	0.000	0.000
85	A	84	GLY	0	-0.037	-0.012	17.696	0.014	0.014	0.000	0.000	0.000	0.000
86	A	85	GLY	0	-0.024	0.000	15.488	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	86	ARG	1	0.873	0.907	14.866	0.417	0.417	0.000	0.000	0.000	0.000
88	A	87	VAL	0	0.056	0.025	17.010	-0.060	-0.060	0.000	0.000	0.000	0.000
89	A	88	VAL	0	-0.046	-0.023	18.851	0.025	0.025	0.000	0.000	0.000	0.000
90	A	89	VAL	0	0.039	0.015	21.074	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	90	GLY	0	-0.007	0.002	23.895	0.010	0.010	0.000	0.000	0.000	0.000
92	A	91	TYR	0	0.026	-0.004	26.152	0.014	0.014	0.000	0.000	0.000	0.000
93	A	92	ALA	0	0.021	0.019	29.019	0.013	0.013	0.000	0.000	0.000	0.000
94	A	93	THR	0	-0.058	-0.033	24.314	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	94	GLY	0	0.009	0.008	27.477	0.009	0.009	0.000	0.000	0.000	0.000
96	A	95	LEU	0	-0.037	-0.026	28.483	0.012	0.012	0.000	0.000	0.000	0.000
97	A	96	ILE	0	-0.035	-0.001	30.929	0.009	0.009	0.000	0.000	0.000	0.000
98	A	97	ASP	-1	-0.756	-0.869	30.253	-0.119	-0.119	0.000	0.000	0.000	0.000
99	A	98	GLU	-1	-0.841	-0.958	28.209	-0.127	-0.127	0.000	0.000	0.000	0.000
100	A	99	HIS	0	-0.091	-0.034	30.001	0.003	0.003	0.000	0.000	0.000	0.000
101	A	100	PHE	0	-0.105	-0.058	30.690	0.004	0.004	0.000	0.000	0.000	0.000
102	A	101	HIS	0	0.018	0.017	34.366	0.004	0.004	0.000	0.000	0.000	0.000
103	A	102	THR	0	-0.056	-0.033	34.948	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	103	TRP	0	-0.013	0.000	29.968	0.008	0.008	0.000	0.000	0.000	0.000
105	A	104	LEU	0	0.002	0.009	35.144	0.001	0.001	0.000	0.000	0.000	0.000
106	A	105	GLY	0	0.038	0.019	36.971	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	106	GLY	0	-0.009	-0.003	37.996	0.001	0.001	0.000	0.000	0.000	0.000
108	A	107	TYR	0	-0.056	-0.025	31.884	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	108	PRO	0	0.013	-0.018	29.877	0.004	0.004	0.000	0.000	0.000	0.000
110	A	109	GLY	0	0.058	0.007	32.226	0.006	0.006	0.000	0.000	0.000	0.000
111	A	110	ALA	0	-0.006	0.003	27.900	0.005	0.005	0.000	0.000	0.000	0.000
112	A	111	GLY	0	0.028	0.005	29.490	0.000	0.000	0.000	0.000	0.000	0.000
113	A	112	ASP	-1	-0.868	-0.930	30.290	-0.079	-0.079	0.000	0.000	0.000	0.000
114	A	113	GLY	0	-0.010	-0.011	32.144	0.006	0.006	0.000	0.000	0.000	0.000
115	A	114	LEU	0	-0.023	0.015	26.522	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	115	LEU	0	0.035	-0.004	24.649	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	116	ARG	1	0.771	0.898	27.922	0.096	0.096	0.000	0.000	0.000	0.000
118	A	117	SER	0	-0.007	-0.017	30.664	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	118	MET	0	-0.046	0.001	22.355	0.002	0.002	0.000	0.000	0.000	0.000
120	A	119	LEU	0	-0.031	-0.012	25.168	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	120	GLY	0	-0.024	0.000	28.153	0.002	0.002	0.000	0.000	0.000	0.000
122	A	121	VAL	0	-0.076	-0.036	30.907	0.007	0.007	0.000	0.000	0.000	0.000
123	A	122	ARG	1	0.853	0.879	33.436	0.077	0.077	0.000	0.000	0.000	0.000
124	A	123	GLY	0	-0.020	0.008	35.919	0.002	0.002	0.000	0.000	0.000	0.000
125	A	124	GLU	-1	-0.817	-0.889	38.012	-0.076	-0.076	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.822	-0.883	39.373	-0.083	-0.083	0.000	0.000	0.000	0.000
127	A	126	PHE	0	0.008	0.001	33.498	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	127	ASN	0	-0.061	-0.034	37.293	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	128	ILE	0	-0.044	-0.009	34.299	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.061	-0.049	38.198	0.001	0.001	0.000	0.000	0.000	0.000
131	A	130	GLY	0	0.027	0.029	41.098	0.004	0.004	0.000	0.000	0.000	0.000
132	A	131	ALA	0	0.152	0.146	41.559	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	132	GLU	-1	-0.620	-0.667	39.734	-0.093	-0.093	0.000	0.000	0.000	0.000
134	A	133	ALA	0	-0.015	0.007	41.419	0.008	0.008	0.000	0.000	0.000	0.000
135	A	134	GLU	-1	-0.885	-0.922	42.305	-0.049	-0.049	0.000	0.000	0.000	0.000
136	A	135	GLY	0	-0.034	-0.010	44.564	0.006	0.006	0.000	0.000	0.000	0.000
137	A	136	GLU	-1	-1.162	-1.244	46.820	-0.025	-0.025	0.000	0.000	0.000	0.000
138	A	137	PRO	0	-0.168	-0.174	49.659	0.002	0.002	0.000	0.000	0.000	0.000
139	A	138	GLY	0	-0.098	-0.125	52.601	0.001	0.001	0.000	0.000	0.000	0.000
140	A	139	GLU	-1	-0.856	-0.915	53.744	-0.013	-0.013	0.000	0.000	0.000	0.000
141	A	140	ILE	0	-0.002	0.013	50.620	0.001	0.001	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.780	0.856	52.776	0.010	0.010	0.000	0.000	0.000	0.000
143	A	142	LEU	0	0.010	-0.005	46.795	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	143	SER	0	-0.056	-0.044	46.804	0.002	0.002	0.000	0.000	0.000	0.000
145	A	144	SER	0	-0.008	-0.014	42.995	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	145	ALA	0	-0.024	-0.008	39.587	0.000	0.000	0.000	0.000	0.000	0.000
147	A	146	ASP	-1	-0.794	-0.862	37.704	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	147	ASP	-1	-0.926	-0.974	37.533	0.007	0.007	0.000	0.000	0.000	0.000
149	A	148	SER	0	-0.114	-0.080	40.432	0.002	0.002	0.000	0.000	0.000	0.000
150	A	149	ALA	0	-0.008	-0.003	42.210	0.001	0.001	0.000	0.000	0.000	0.000
151	A	150	ALA	0	-0.020	-0.001	44.217	0.000	0.000	0.000	0.000	0.000	0.000
152	A	151	LEU	0	0.002	-0.018	43.905	0.000	0.000	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.750	-0.830	47.075	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	153	GLY	0	-0.085	-0.050	49.082	0.001	0.001	0.000	0.000	0.000	0.000
155	A	154	THR	0	-0.068	-0.026	49.531	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	155	THR	0	-0.035	-0.017	52.277	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	THR	0	0.004	-0.010	50.962	0.000	0.000	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.804	0.844	53.815	0.013	0.013	0.000	0.000	0.000	0.000
159	A	158	LEU	0	-0.024	-0.006	53.705	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	TRP	0	-0.077	0.009	49.738	0.002	0.002	0.000	0.000	0.000	0.000
161	A	160	GLN	0	-0.014	0.006	45.734	0.001	0.001	0.000	0.000	0.000	0.000
162	A	161	ASN	0	0.027	0.007	47.735	0.002	0.002	0.000	0.000	0.000	0.000
163	A	162	ASP	-1	-0.864	-0.900	44.817	-0.044	-0.044	0.000	0.000	0.000	0.000
164	A	163	VAL	0	-0.015	-0.014	41.093	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	164	ASN	0	-0.024	-0.008	39.284	0.002	0.002	0.000	0.000	0.000	0.000
166	A	165	VAL	0	-0.003	-0.002	34.479	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	166	THR	0	-0.007	-0.012	33.711	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	167	GLY	0	-0.017	0.005	30.225	-0.007	-0.007	0.000	0.000	0.000	0.000
169	A	168	GLU	-1	-0.941	-0.981	24.529	-0.082	-0.082	0.000	0.000	0.000	0.000
170	A	169	HIS	0	-0.081	-0.053	23.146	0.018	0.018	0.000	0.000	0.000	0.000
171	A	170	ALA	0	-0.017	-0.008	28.328	0.007	0.007	0.000	0.000	0.000	0.000
172	A	171	GLN	0	0.018	0.031	32.164	0.003	0.003	0.000	0.000	0.000	0.000
173	A	172	VAL	0	0.032	0.003	33.664	0.000	0.000	0.000	0.000	0.000	0.000
174	A	173	LEU	0	-0.061	-0.032	36.475	0.003	0.003	0.000	0.000	0.000	0.000
175	A	174	ALA	0	-0.003	-0.007	39.481	0.003	0.003	0.000	0.000	0.000	0.000
176	A	175	THR	0	-0.015	-0.001	42.049	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	176	TYR	0	0.018	-0.006	44.554	0.003	0.003	0.000	0.000	0.000	0.000
178	A	177	ALA	0	0.002	-0.005	47.612	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	178	GLY	0	-0.008	0.001	49.623	0.001	0.001	0.000	0.000	0.000	0.000
180	A	179	GLU	-1	-0.936	-0.976	52.961	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	180	GLU	-1	-0.784	-0.865	56.107	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	181	ALA	0	-0.014	-0.004	50.784	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	182	ASP	-1	-0.949	-0.973	52.413	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	183	GLU	-1	-1.013	-1.011	53.446	-0.015	-0.015	0.000	0.000	0.000	0.000
185	A	184	TRP	0	-0.085	-0.043	53.028	0.000	0.000	0.000	0.000	0.000	0.000
186	A	185	GLU	-1	-1.005	-0.997	50.712	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	186	LEU	0	-0.029	-0.015	47.663	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	187	ASP	-1	-0.871	-0.944	47.910	-0.016	-0.016	0.000	0.000	0.000	0.000
189	A	188	GLY	0	-0.012	-0.003	44.715	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	189	THR	0	-0.040	-0.011	43.067	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	190	ALA	0	-0.037	-0.025	40.201	0.002	0.002	0.000	0.000	0.000	0.000
192	A	191	ALA	0	0.025	0.026	42.237	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	192	VAL	0	-0.034	-0.026	41.045	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	THR	0	-0.010	0.000	36.842	0.001	0.001	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.851	0.932	33.594	0.015	0.015	0.000	0.000	0.000	0.000
196	A	195	ASN	0	0.036	0.011	29.877	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	196	PRO	0	0.017	0.012	27.021	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	197	TYR	0	0.000	-0.001	28.217	-0.011	-0.011	0.000	0.000	0.000	0.000
199	A	198	GLY	0	0.018	0.015	25.632	0.004	0.004	0.000	0.000	0.000	0.000
200	A	199	SER	0	-0.038	-0.031	24.237	0.001	0.001	0.000	0.000	0.000	0.000
201	A	200	GLY	0	-0.019	-0.008	26.325	0.010	0.010	0.000	0.000	0.000	0.000
202	A	201	GLU	-1	-0.859	-0.901	29.244	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	202	ALA	0	-0.035	-0.006	31.944	0.001	0.001	0.000	0.000	0.000	0.000
204	A	203	TYR	0	-0.019	-0.046	34.793	0.002	0.002	0.000	0.000	0.000	0.000
205	A	204	PHE	0	-0.019	0.004	37.910	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	205	VAL	0	0.000	-0.009	40.525	0.002	0.002	0.000	0.000	0.000	0.000
207	A	206	GLY	0	0.018	0.017	44.051	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	207	CYS	0	-0.045	-0.023	45.694	0.000	0.000	0.000	0.000	0.000	0.000
209	A	208	ASP	-1	-0.930	-0.947	49.109	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	209	LEU	0	0.032	0.011	48.387	0.001	0.001	0.000	0.000	0.000	0.000
211	A	210	ASP	-1	-0.788	-0.886	52.590	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	211	VAL	0	-0.009	-0.007	53.402	0.000	0.000	0.000	0.000	0.000	0.000
213	A	212	ALA	0	-0.054	-0.018	53.446	0.001	0.001	0.000	0.000	0.000	0.000
214	A	213	ASP	-1	-0.753	-0.914	51.302	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	214	LEU	0	-0.001	0.007	48.729	0.000	0.000	0.000	0.000	0.000	0.000
216	A	215	THR	0	-0.094	-0.060	48.518	0.001	0.001	0.000	0.000	0.000	0.000
217	A	216	LYS	1	0.767	0.897	48.546	0.005	0.005	0.000	0.000	0.000	0.000
218	A	217	LEU	0	0.048	0.039	43.499	0.001	0.001	0.000	0.000	0.000	0.000
219	A	218	VAL	0	0.024	-0.005	43.990	0.000	0.000	0.000	0.000	0.000	0.000
220	A	219	ARG	1	0.863	0.922	44.013	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	220	ALA	0	-0.012	0.002	42.744	0.002	0.002	0.000	0.000	0.000	0.000
222	A	221	TYR	0	-0.047	-0.040	38.636	0.001	0.001	0.000	0.000	0.000	0.000
223	A	222	LEU	0	-0.020	-0.005	39.173	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	223	ALA	0	-0.034	0.000	41.413	0.000	0.000	0.000	0.000	0.000	0.000
225	A	224	ALA	0	-0.030	-0.017	41.053	0.001	0.001	0.000	0.000	0.000	0.000
226	A	225	SER	0	-0.043	-0.018	41.575	0.004	0.004	0.000	0.000	0.000	0.000

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