FMO DATABASE

FMODB ID: ZVKJN

Calculation Name: 1P3C-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1P3C

Chain ID: A

ChEMBL ID:

UniProt ID: Q9EXR9

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	214
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2440865.581316
FMO2-HF: Nuclear repulsion	2360183.340047
FMO2-HF: Total energy	-80682.24127
FMO2-MP2: Total energy	-80916.069542

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:VAL)

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

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.
-19.265	-12.253	15.973	-9.01	-13.974	-0.073

Interaction energy analysis for fragmet #1(A:1:VAL)

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 : -0.009

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	ILE	0	-0.061	-0.028	2.430	-2.063	0.988	1.260	-1.668	-2.643	0.001
4	A	4	GLY	0	0.028	0.016	4.907	0.424	0.527	-0.001	-0.009	-0.092	0.000
5	A	5	ASP	-1	-0.936	-0.966	8.466	-0.777	-0.777	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.796	-0.871	8.983	-1.480	-1.480	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.043	0.025	9.903	0.275	0.275	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.660	0.777	6.643	1.624	1.624	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.019	0.001	11.213	0.144	0.144	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.811	0.898	14.582	0.200	0.200	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.006	-0.005	15.853	0.014	0.014	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.024	0.011	18.222	0.041	0.041	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.017	-0.004	21.819	0.038	0.038	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.010	-0.010	19.462	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.924	0.957	22.245	0.109	0.109	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.023	-0.002	24.062	0.013	0.013	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.017	0.038	23.231	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.011	-0.002	18.878	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.011	-0.029	17.216	0.035	0.035	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.045	0.025	19.817	0.004	0.004	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.034	-0.009	21.269	0.020	0.020	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.028	-0.010	15.065	0.012	0.012	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.020	0.005	17.602	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.037	0.035	14.411	0.020	0.020	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.030	-0.027	15.811	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.021	-0.001	16.684	0.041	0.041	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.042	0.009	16.022	-0.021	-0.021	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.000	-0.010	20.415	0.006	0.006	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.004	0.010	19.957	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.045	-0.015	14.870	0.045	0.045	0.000	0.000	0.000	0.000
31	A	31	SER	0	0.002	-0.010	14.396	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.149	-0.043	11.937	0.236	0.236	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.043	0.028	11.127	-0.130	-0.130	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.032	0.021	13.299	0.067	0.067	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.029	-0.009	15.740	-0.061	-0.061	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.007	0.010	18.221	0.027	0.027	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.014	0.002	20.903	-0.022	-0.022	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.008	-0.011	23.670	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.020	0.013	26.751	0.002	0.002	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.005	-0.008	27.974	0.004	0.004	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.816	0.921	24.826	-0.016	-0.016	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.040	0.030	18.805	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.019	0.004	17.157	0.019	0.019	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.025	-0.016	14.330	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.008	-0.032	10.501	0.077	0.077	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.052	0.027	14.096	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	47	HIS	1	0.815	0.868	9.621	-0.994	-0.994	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.009	0.014	15.149	-0.033	-0.033	0.000	0.000	0.000	0.000
49	A	50	TYR	0	0.004	0.004	18.167	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	51	ASN	0	0.015	0.017	17.280	0.054	0.054	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.057	0.007	17.090	-0.027	-0.027	0.000	0.000	0.000	0.000
52	A	53	ALA	0	-0.008	0.009	17.886	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.014	-0.018	19.813	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.932	0.972	21.844	-0.294	-0.294	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.013	0.020	22.442	-0.042	-0.042	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.013	-0.017	21.910	0.035	0.035	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.048	-0.036	18.374	0.014	0.014	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.000	0.000	21.464	-0.030	-0.030	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.836	0.887	22.798	-0.119	-0.119	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.060	0.022	23.084	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.034	-0.009	22.463	-0.013	-0.013	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.016	-0.005	21.000	0.013	0.013	0.000	0.000	0.000	0.000
63	A	64	TYR	0	0.038	0.003	20.560	-0.006	-0.006	0.000	0.000	0.000	0.000
64	A	65	PRO	0	0.015	0.000	20.552	-0.019	-0.019	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.044	0.028	20.306	0.002	0.002	0.000	0.000	0.000	0.000
66	A	67	MET	0	-0.054	0.006	19.511	0.002	0.002	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.055	0.006	18.991	-0.044	-0.044	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.790	-0.864	20.368	-0.128	-0.128	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.029	0.004	20.656	0.013	0.013	0.000	0.000	0.000	0.000
70	A	71	THR	0	0.011	0.023	22.070	0.020	0.020	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.032	0.009	23.641	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.046	-0.020	24.252	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.049	-0.035	24.030	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.034	0.034	27.197	0.004	0.004	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.038	-0.039	25.568	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.038	0.001	25.544	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	78	ASN	0	0.012	-0.017	25.569	0.016	0.016	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.051	0.007	19.752	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.004	0.000	25.740	0.007	0.007	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.851	-0.910	27.276	0.128	0.128	0.000	0.000	0.000	0.000
81	A	82	PHE	0	0.001	-0.005	22.178	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.037	0.010	23.648	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.012	0.002	20.259	0.002	0.002	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.029	0.028	20.568	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.059	0.009	22.864	0.025	0.025	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.025	0.027	22.924	0.010	0.010	0.000	0.000	0.000	0.000
87	A	88	TYR	0	0.000	0.012	14.518	0.013	0.013	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.001	-0.002	20.359	0.036	0.036	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.005	-0.009	22.818	0.020	0.020	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.037	-0.037	20.508	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	GLY	0	-0.011	0.003	17.219	0.029	0.029	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.012	0.004	15.434	0.074	0.074	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.063	-0.004	11.159	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.004	0.008	14.035	-0.069	-0.069	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.006	-0.005	16.891	-0.042	-0.042	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.746	-0.815	12.288	0.664	0.664	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.068	-0.034	14.233	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.008	-0.001	16.780	0.011	0.011	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.030	-0.014	18.979	-0.025	-0.025	0.000	0.000	0.000	0.000
100	A	101	ILE	0	0.000	-0.002	19.036	0.019	0.019	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.870	0.940	22.976	-0.065	-0.065	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.006	-0.014	25.090	0.011	0.011	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.781	-0.882	27.439	0.039	0.039	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.006	-0.001	29.807	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.004	0.008	29.583	0.001	0.001	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.072	0.035	26.075	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.028	0.017	26.785	-0.011	-0.011	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.035	-0.039	27.649	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.046	-0.008	29.726	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.034	-0.017	24.581	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.011	0.023	26.328	-0.016	-0.016	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.044	-0.041	24.135	0.005	0.005	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.844	0.919	20.006	0.167	0.167	0.000	0.000	0.000	0.000
114	A	115	SER	0	0.001	-0.008	23.198	0.024	0.024	0.000	0.000	0.000	0.000
115	A	116	ILE	0	-0.002	-0.015	21.174	-0.017	-0.017	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.858	0.937	21.646	0.237	0.237	0.000	0.000	0.000	0.000
117	A	118	GLN	0	0.033	0.007	22.326	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.047	-0.025	19.468	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.010	0.003	22.584	0.011	0.011	0.000	0.000	0.000	0.000
120	A	121	ASN	0	-0.005	-0.014	20.078	0.013	0.013	0.000	0.000	0.000	0.000
121	A	122	LEU	0	0.002	-0.013	16.032	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.052	-0.039	16.544	-0.051	-0.051	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.007	0.012	16.961	0.040	0.040	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.073	-0.048	17.895	0.010	0.010	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.007	-0.007	16.720	-0.078	-0.078	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.045	-0.022	11.941	0.078	0.078	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.801	0.879	14.047	0.427	0.427	0.000	0.000	0.000	0.000
128	A	129	ILE	0	0.015	0.020	7.967	0.097	0.097	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.006	-0.030	11.382	-0.069	-0.069	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.012	-0.001	11.235	0.076	0.076	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.037	-0.029	11.289	-0.052	-0.052	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.013	0.013	7.453	0.165	0.165	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.064	0.009	9.075	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.802	-0.879	7.861	-0.580	-0.580	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.893	0.951	9.843	0.832	0.832	0.000	0.000	0.000	0.000
136	A	137	MET	0	-0.043	0.019	12.130	0.045	0.045	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.930	0.962	9.454	-0.132	-0.132	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.017	-0.011	13.565	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.075	-0.053	15.292	-0.023	-0.023	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.013	0.018	17.851	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.833	0.909	18.318	0.121	0.121	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.051	0.028	16.247	-0.020	-0.020	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.049	-0.038	15.776	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	145	GLN	0	0.017	0.022	14.639	-0.052	-0.052	0.000	0.000	0.000	0.000
145	A	146	TRP	0	-0.016	-0.021	11.411	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.784	-0.853	11.879	-0.573	-0.573	0.000	0.000	0.000	0.000
147	A	148	MET	0	0.037	0.051	9.492	-0.190	-0.190	0.000	0.000	0.000	0.000
148	A	149	SER	0	0.004	-0.007	11.990	0.069	0.069	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.040	0.022	12.803	-0.065	-0.065	0.000	0.000	0.000	0.000
150	A	151	SER	0	-0.010	0.002	13.777	0.044	0.044	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.017	0.002	12.609	-0.128	-0.128	0.000	0.000	0.000	0.000
152	A	153	THR	0	0.010	-0.003	10.485	0.088	0.088	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.929	0.979	10.070	0.360	0.360	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.707	-0.817	13.321	-0.299	-0.299	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.770	-0.847	14.416	0.012	0.012	0.000	0.000	0.000	0.000
156	A	157	THR	0	0.023	0.003	17.043	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.062	-0.029	17.690	-0.020	-0.020	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.033	-0.011	11.655	0.007	0.007	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.016	0.001	12.738	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.038	-0.056	8.065	0.025	0.025	0.000	0.000	0.000	0.000
161	A	162	TYR	0	0.033	-0.020	6.490	0.306	0.306	0.000	0.000	0.000	0.000
162	A	163	THR	0	0.035	0.009	5.985	-0.300	-0.300	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.007	0.015	6.773	-0.228	-0.228	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.739	-0.872	4.969	-4.206	-4.206	0.000	0.000	0.000	0.000
165	A	166	THR	0	-0.083	-0.057	2.474	-0.732	1.213	1.358	-1.417	-1.886	-0.012
166	A	167	PHE	0	0.024	0.012	2.527	-3.377	-2.000	1.032	-1.090	-1.320	-0.017
167	A	168	SER	0	0.037	0.018	4.114	-0.031	0.046	-0.001	-0.003	-0.073	0.000
168	A	169	GLY	0	0.073	0.038	6.930	-0.452	-0.452	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.007	-0.007	5.654	-0.407	-0.407	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.006	0.026	7.654	0.014	0.014	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.060	0.034	9.007	-0.059	-0.059	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.043	-0.041	9.156	-0.079	-0.079	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.013	-0.002	11.235	-0.037	-0.037	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.036	0.003	10.634	-0.104	-0.104	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.027	-0.008	13.968	0.094	0.094	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.696	-0.840	16.961	-0.311	-0.311	0.000	0.000	0.000	0.000
177	A	178	GLN	0	0.010	-0.004	19.386	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	179	ASN	0	-0.068	-0.034	21.905	0.024	0.024	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.032	-0.020	20.864	0.035	0.035	0.000	0.000	0.000	0.000
180	A	181	GLN	0	0.033	0.026	21.886	0.039	0.039	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.025	-0.012	17.079	-0.034	-0.034	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.017	0.003	16.565	0.031	0.031	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.085	0.029	15.090	0.013	0.013	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.072	-0.025	12.062	-0.029	-0.029	0.000	0.000	0.000	0.000
185	A	186	HIS	0	0.056	0.060	4.088	-0.289	-0.151	-0.001	-0.012	-0.124	0.000
186	A	187	ASN	0	-0.061	-0.046	8.114	0.065	0.065	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.004	0.007	5.593	0.502	0.502	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.069	0.041	2.458	-2.042	-1.369	1.007	-0.801	-0.879	0.004
189	A	190	TYR	0	-0.032	-0.040	3.171	0.559	0.221	0.006	0.697	-0.365	-0.001
190	A	191	SER	0	0.013	-0.007	4.926	-0.244	-0.173	-0.001	0.000	-0.070	0.000
191	A	192	ASN	0	-0.011	-0.003	6.676	-0.142	-0.142	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.021	0.026	2.530	0.079	0.348	0.986	-0.463	-0.792	0.001
193	A	194	THR	0	-0.026	-0.024	2.683	-2.218	-1.675	0.946	-0.263	-1.226	-0.014
194	A	195	ILE	0	-0.051	-0.013	3.811	-0.336	-0.132	0.001	-0.039	-0.167	0.000
195	A	196	ASN	0	-0.030	-0.022	1.948	-4.481	-5.664	9.382	-3.922	-4.277	-0.035
196	A	197	GLY	0	0.067	0.017	4.652	0.304	0.386	-0.001	-0.020	-0.060	0.000
197	A	198	GLY	0	0.012	0.022	7.691	0.236	0.236	0.000	0.000	0.000	0.000
198	A	199	PRO	0	-0.018	-0.002	10.518	-0.072	-0.072	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.814	0.884	14.371	0.098	0.098	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.009	-0.002	16.752	0.045	0.045	0.000	0.000	0.000	0.000
201	A	202	THR	0	0.017	0.002	19.737	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.023	0.005	22.146	0.004	0.004	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.091	0.047	23.400	0.003	0.003	0.000	0.000	0.000	0.000
204	A	205	PHE	0	-0.037	-0.006	17.027	0.007	0.007	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.028	-0.002	22.115	0.005	0.005	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.925	-0.959	24.757	0.015	0.015	0.000	0.000	0.000	0.000
207	A	208	PHE	0	0.018	0.005	22.900	0.005	0.005	0.000	0.000	0.000	0.000
208	A	209	ILE	0	0.014	-0.003	20.527	0.005	0.005	0.000	0.000	0.000	0.000
209	A	210	ASN	0	-0.001	-0.006	24.627	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	211	TYR	0	0.018	0.019	27.481	0.003	0.003	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.040	0.016	25.252	0.002	0.002	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.850	0.928	25.253	0.047	0.047	0.000	0.000	0.000	0.000
213	A	214	ALA	0	0.022	0.025	28.403	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.073	-0.014	29.711	0.006	0.006	0.000	0.000	0.000	0.000

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