FMO DATABASE

FMODB ID: 2N9YR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2432379.46033
FMO2-HF: Nuclear repulsion	2351697.646502
FMO2-HF: Total energy	-80681.813828
FMO2-MP2: Total energy	-80915.43639

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.
-16.596	-23.519	40.596	-15.608	-18.067	-0.102

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 : -0.065 / q_NPA : -0.049

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	-0.058	-0.023	2.225	-1.925	0.818	1.904	-1.634	-3.013	0.003
4	A	4	GLY	0	0.004	0.010	4.489	0.255	0.382	-0.001	-0.030	-0.097	0.000
5	A	5	ASP	-1	-0.928	-0.959	8.221	-0.796	-0.796	0.000	0.000	0.000	0.000
6	A	6	ASP	-1	-0.823	-0.904	8.790	-1.644	-1.644	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.032	0.009	9.524	0.283	0.283	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.660	0.797	6.717	1.604	1.604	0.000	0.000	0.000	0.000
9	A	9	THR	0	-0.021	-0.008	11.046	0.147	0.147	0.000	0.000	0.000	0.000
10	A	10	LYS	1	0.832	0.900	14.311	0.178	0.178	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.021	0.005	15.569	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	ALA	0	0.016	0.011	18.002	0.034	0.034	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.027	-0.003	21.689	0.034	0.034	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.028	-0.019	19.412	-0.014	-0.014	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.988	0.990	22.146	0.086	0.086	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.009	0.009	23.754	0.011	0.011	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.003	0.035	23.163	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.009	-0.020	18.870	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.010	-0.038	16.775	0.037	0.037	0.000	0.000	0.000	0.000
20	A	20	ASN	0	0.024	0.014	19.677	0.006	0.006	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.037	-0.007	20.684	0.020	0.020	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.028	-0.007	14.810	0.022	0.022	0.000	0.000	0.000	0.000
23	A	23	ALA	0	0.021	0.006	17.339	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	24	TYR	0	0.025	0.023	15.082	0.005	0.005	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.031	-0.027	15.805	-0.012	-0.012	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.028	0.005	16.708	0.048	0.048	0.000	0.000	0.000	0.000
27	A	27	PHE	0	0.026	0.006	16.216	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	28	GLY	0	-0.011	-0.009	20.422	-0.006	-0.006	0.000	0.000	0.000	0.000
29	A	29	GLY	0	0.023	0.015	19.769	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.029	-0.009	14.890	0.040	0.040	0.000	0.000	0.000	0.000
31	A	31	SER	0	-0.010	-0.003	13.753	-0.097	-0.097	0.000	0.000	0.000	0.000
32	A	32	CYS	0	-0.146	-0.048	11.935	0.240	0.240	0.000	0.000	0.000	0.000
33	A	33	THR	0	0.044	0.024	11.196	-0.138	-0.138	0.000	0.000	0.000	0.000
34	A	34	GLY	0	0.040	0.024	13.232	0.060	0.060	0.000	0.000	0.000	0.000
35	A	35	THR	0	-0.031	-0.007	15.840	-0.063	-0.063	0.000	0.000	0.000	0.000
36	A	36	LEU	0	0.003	0.009	18.222	0.024	0.024	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.001	-0.009	20.852	-0.020	-0.020	0.000	0.000	0.000	0.000
38	A	38	ALA	0	-0.010	-0.016	23.572	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	39	PRO	0	0.021	0.012	26.653	0.001	0.001	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.043	0.032	27.842	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.808	0.904	24.879	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.020	0.025	18.966	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.005	0.009	16.943	0.020	0.020	0.000	0.000	0.000	0.000
44	A	44	THR	0	0.028	-0.017	14.431	0.012	0.012	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.003	-0.018	10.790	0.132	0.132	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.042	0.024	14.428	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	47	HIS	1	0.800	0.866	10.013	-1.126	-1.126	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.005	0.014	15.422	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	50	TYR	0	0.027	0.009	18.394	-0.046	-0.046	0.000	0.000	0.000	0.000
50	A	51	ASN	0	0.012	0.013	17.331	0.069	0.069	0.000	0.000	0.000	0.000
51	A	52	THR	0	0.044	-0.002	16.821	-0.031	-0.031	0.000	0.000	0.000	0.000
52	A	53	ALA	0	0.006	0.019	17.757	-0.038	-0.038	0.000	0.000	0.000	0.000
53	A	54	SER	0	0.000	-0.009	19.597	-0.032	-0.032	0.000	0.000	0.000	0.000
54	A	55	ARG	1	0.924	0.967	21.798	-0.284	-0.284	0.000	0.000	0.000	0.000
55	A	56	SER	0	0.013	0.025	22.356	-0.040	-0.040	0.000	0.000	0.000	0.000
56	A	57	TYR	0	-0.011	-0.013	21.892	0.036	0.036	0.000	0.000	0.000	0.000
57	A	58	SER	0	-0.049	-0.032	18.862	0.002	0.002	0.000	0.000	0.000	0.000
58	A	59	ALA	0	0.007	-0.001	22.001	-0.029	-0.029	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.924	0.954	22.852	-0.158	-0.158	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.061	0.024	22.938	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	SER	0	-0.010	0.003	22.482	-0.015	-0.015	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.023	-0.013	20.978	0.018	0.018	0.000	0.000	0.000	0.000
63	A	64	TYR	0	0.032	-0.005	20.535	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	65	PRO	0	0.025	0.008	20.306	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.035	0.021	19.887	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	67	MET	0	-0.046	0.013	19.219	0.000	0.000	0.000	0.000	0.000	0.000
67	A	68	ASN	0	0.057	0.017	18.740	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	69	ASP	-1	-0.849	-0.898	20.028	-0.109	-0.109	0.000	0.000	0.000	0.000
69	A	70	SER	0	0.022	-0.002	20.540	0.011	0.011	0.000	0.000	0.000	0.000
70	A	71	THR	0	-0.010	0.013	21.994	0.017	0.017	0.000	0.000	0.000	0.000
71	A	72	ALA	0	0.004	-0.001	23.671	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	73	VAL	0	-0.034	-0.026	24.507	0.003	0.003	0.000	0.000	0.000	0.000
73	A	74	ASN	0	-0.071	-0.037	23.706	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.019	0.025	26.905	0.005	0.005	0.000	0.000	0.000	0.000
75	A	76	SER	0	0.010	-0.022	25.608	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.064	-0.010	25.655	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	78	ASN	0	0.018	0.008	25.703	0.017	0.017	0.000	0.000	0.000	0.000
78	A	79	MET	0	-0.056	-0.005	19.864	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	THR	0	-0.022	-0.017	25.842	0.002	0.002	0.000	0.000	0.000	0.000
80	A	81	GLU	-1	-0.941	-0.961	27.297	0.124	0.124	0.000	0.000	0.000	0.000
81	A	82	PHE	0	-0.030	-0.020	22.631	0.005	0.005	0.000	0.000	0.000	0.000
82	A	83	TYR	0	0.039	0.015	23.968	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	84	VAL	0	0.004	-0.005	20.766	0.010	0.010	0.000	0.000	0.000	0.000
84	A	85	PRO	0	0.022	0.025	20.777	-0.016	-0.016	0.000	0.000	0.000	0.000
85	A	86	SER	0	0.054	0.008	23.121	0.023	0.023	0.000	0.000	0.000	0.000
86	A	87	GLY	0	0.021	0.020	22.871	0.010	0.010	0.000	0.000	0.000	0.000
87	A	88	TYR	0	0.007	0.008	14.634	0.016	0.016	0.000	0.000	0.000	0.000
88	A	89	ILE	0	-0.002	0.004	20.262	0.032	0.032	0.000	0.000	0.000	0.000
89	A	90	ASN	0	-0.023	-0.018	22.665	0.015	0.015	0.000	0.000	0.000	0.000
90	A	91	THR	0	-0.030	-0.029	20.234	0.002	0.002	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.000	0.010	17.487	0.023	0.023	0.000	0.000	0.000	0.000
92	A	93	ALA	0	-0.049	-0.011	15.407	0.077	0.077	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.083	0.008	10.800	0.020	0.020	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.026	0.000	13.757	-0.057	-0.057	0.000	0.000	0.000	0.000
95	A	96	TYR	0	-0.004	-0.006	16.798	-0.044	-0.044	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.723	-0.820	12.335	0.740	0.740	0.000	0.000	0.000	0.000
97	A	98	PHE	0	-0.055	-0.035	14.610	0.005	0.005	0.000	0.000	0.000	0.000
98	A	99	ALA	0	0.011	0.001	17.123	0.005	0.005	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.025	-0.006	19.287	-0.019	-0.019	0.000	0.000	0.000	0.000
100	A	101	ILE	0	-0.007	-0.005	19.315	0.014	0.014	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.931	0.974	23.196	-0.089	-0.089	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.023	-0.025	24.979	0.011	0.011	0.000	0.000	0.000	0.000
103	A	104	ASP	-1	-0.813	-0.921	27.450	0.060	0.060	0.000	0.000	0.000	0.000
104	A	105	THR	0	0.014	0.020	29.984	-0.009	-0.009	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.020	-0.019	29.692	0.006	0.006	0.000	0.000	0.000	0.000
106	A	107	ILE	0	0.059	0.027	25.999	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.025	0.008	26.878	-0.010	-0.010	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.038	-0.035	27.703	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	110	THR	0	-0.046	-0.002	29.746	-0.005	-0.005	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.021	-0.009	24.906	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	112	GLY	0	-0.002	0.014	26.537	-0.014	-0.014	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.067	-0.050	23.932	0.007	0.007	0.000	0.000	0.000	0.000
113	A	114	ARG	1	0.886	0.953	19.988	0.109	0.109	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.001	0.002	23.118	0.022	0.022	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.009	-0.001	21.151	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	117	ARG	1	0.883	0.950	21.671	0.171	0.171	0.000	0.000	0.000	0.000
117	A	118	GLN	0	0.029	0.008	22.151	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.049	-0.023	19.210	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	120	THR	0	-0.022	-0.006	22.682	0.013	0.013	0.000	0.000	0.000	0.000
120	A	121	ASN	0	0.002	-0.010	20.144	0.014	0.014	0.000	0.000	0.000	0.000
121	A	122	LEU	0	-0.007	-0.017	15.805	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	123	THR	0	-0.040	-0.040	16.656	-0.055	-0.055	0.000	0.000	0.000	0.000
123	A	124	GLY	0	-0.007	-0.003	17.031	0.034	0.034	0.000	0.000	0.000	0.000
124	A	125	THR	0	-0.063	-0.017	17.654	0.016	0.016	0.000	0.000	0.000	0.000
125	A	126	THR	0	-0.024	-0.016	16.413	-0.067	-0.067	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.025	-0.016	11.218	0.070	0.070	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.888	0.948	13.472	0.305	0.305	0.000	0.000	0.000	0.000
128	A	129	ILE	0	0.003	0.010	7.605	0.110	0.110	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.002	-0.032	10.771	-0.114	-0.114	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.000	-0.001	10.898	0.089	0.089	0.000	0.000	0.000	0.000
131	A	132	TYR	0	-0.045	-0.044	11.229	-0.077	-0.077	0.000	0.000	0.000	0.000
132	A	133	PRO	0	-0.037	0.003	7.326	0.163	0.163	0.000	0.000	0.000	0.000
133	A	134	GLY	0	0.062	0.002	8.918	-0.037	-0.037	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.818	-0.899	7.218	-0.610	-0.610	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.933	0.975	9.674	0.671	0.671	0.000	0.000	0.000	0.000
136	A	137	MET	0	-0.033	0.014	12.225	0.030	0.030	0.000	0.000	0.000	0.000
137	A	138	ARG	1	0.953	0.987	9.274	-0.198	-0.198	0.000	0.000	0.000	0.000
138	A	139	SER	0	-0.024	-0.021	13.570	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.082	-0.059	15.331	-0.010	-0.010	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.032	0.026	17.453	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	LYS	1	0.884	0.955	18.133	0.106	0.106	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.036	0.016	16.130	-0.014	-0.014	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.028	-0.024	15.785	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	145	GLN	0	0.007	0.023	14.274	-0.037	-0.037	0.000	0.000	0.000	0.000
145	A	146	TRP	0	-0.003	-0.007	10.917	-0.024	-0.024	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.811	-0.889	11.552	-0.466	-0.466	0.000	0.000	0.000	0.000
147	A	148	MET	0	0.036	0.042	9.250	-0.134	-0.134	0.000	0.000	0.000	0.000
148	A	149	SER	0	-0.022	-0.014	11.601	0.060	0.060	0.000	0.000	0.000	0.000
149	A	150	GLY	0	0.028	0.015	12.212	-0.096	-0.096	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.004	0.010	13.278	0.080	0.080	0.000	0.000	0.000	0.000
151	A	152	VAL	0	-0.019	-0.002	12.424	-0.123	-0.123	0.000	0.000	0.000	0.000
152	A	153	THR	0	-0.001	-0.006	10.721	0.079	0.079	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.954	0.986	9.551	0.343	0.343	0.000	0.000	0.000	0.000
154	A	155	GLU	-1	-0.711	-0.824	13.252	-0.227	-0.227	0.000	0.000	0.000	0.000
155	A	156	ASP	-1	-0.791	-0.866	14.802	0.054	0.054	0.000	0.000	0.000	0.000
156	A	157	THR	0	0.012	-0.014	17.107	-0.013	-0.013	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.047	-0.017	17.289	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.022	-0.001	11.781	0.019	0.019	0.000	0.000	0.000	0.000
159	A	160	ALA	0	0.024	0.011	12.667	-0.031	-0.031	0.000	0.000	0.000	0.000
160	A	161	TYR	0	-0.069	-0.064	8.224	0.046	0.046	0.000	0.000	0.000	0.000
161	A	162	TYR	0	0.028	-0.024	6.124	0.212	0.212	0.000	0.000	0.000	0.000
162	A	163	THR	0	0.033	0.000	5.743	-0.210	-0.210	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.018	0.013	6.256	-0.291	-0.291	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.725	-0.867	4.568	-4.319	-4.163	-0.001	-0.032	-0.123	0.000
165	A	166	THR	0	-0.078	-0.041	2.019	1.733	0.290	7.210	-2.754	-3.013	-0.019
166	A	167	PHE	0	0.037	0.013	2.188	-2.970	-3.314	3.925	-1.375	-2.206	-0.025
167	A	168	SER	0	0.013	0.012	4.169	-0.218	-0.137	-0.001	-0.014	-0.066	0.000
168	A	169	GLY	0	0.088	0.046	6.934	-0.454	-0.454	0.000	0.000	0.000	0.000
169	A	170	ASN	0	0.023	0.009	5.568	-0.493	-0.493	0.000	0.000	0.000	0.000
170	A	171	SER	0	-0.026	0.002	7.738	-0.037	-0.037	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.053	0.030	9.011	-0.100	-0.100	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.012	-0.026	9.272	-0.116	-0.116	0.000	0.000	0.000	0.000
173	A	174	ALA	0	-0.012	0.001	11.261	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.025	-0.003	10.677	-0.114	-0.114	0.000	0.000	0.000	0.000
175	A	176	LEU	0	-0.047	-0.017	13.646	0.073	0.073	0.000	0.000	0.000	0.000
176	A	177	ASP	-1	-0.712	-0.861	16.608	-0.253	-0.253	0.000	0.000	0.000	0.000
177	A	178	GLN	0	0.013	-0.006	19.107	0.007	0.007	0.000	0.000	0.000	0.000
178	A	179	ASN	0	-0.044	-0.017	21.606	0.010	0.010	0.000	0.000	0.000	0.000
179	A	180	GLN	0	-0.031	-0.021	20.456	0.030	0.030	0.000	0.000	0.000	0.000
180	A	181	GLN	0	0.014	0.011	21.494	0.040	0.040	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.016	-0.012	17.051	-0.030	-0.030	0.000	0.000	0.000	0.000
182	A	183	VAL	0	0.014	0.001	16.251	0.025	0.025	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.077	0.026	14.947	0.007	0.007	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.065	-0.017	12.092	-0.032	-0.032	0.000	0.000	0.000	0.000
185	A	186	HIS	0	0.062	0.063	4.111	-0.732	-0.599	-0.001	-0.012	-0.120	0.000
186	A	187	ASN	0	-0.054	-0.054	8.218	0.051	0.051	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.023	0.000	5.628	0.429	0.429	0.000	0.000	0.000	0.000
188	A	189	GLY	0	0.067	0.043	2.441	-1.252	-0.611	0.686	-0.624	-0.703	0.004
189	A	190	TYR	0	-0.027	-0.033	3.335	-0.127	-0.189	0.017	0.331	-0.286	0.000
190	A	191	SER	0	-0.009	-0.020	5.359	-0.269	-0.269	0.000	0.000	0.000	0.000
191	A	192	ASN	0	-0.007	-0.011	6.586	-0.099	-0.099	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.033	0.030	2.554	-0.286	0.177	0.695	-0.457	-0.701	0.002
193	A	194	THR	0	-0.020	-0.006	2.400	-3.206	-2.584	2.100	-0.923	-1.799	-0.021
194	A	195	ILE	0	-0.034	-0.009	3.917	-0.392	-0.143	0.003	-0.049	-0.203	0.000
195	A	196	ASN	0	-0.007	0.010	1.726	-1.316	-11.753	24.061	-7.974	-5.650	-0.046
196	A	197	GLY	0	0.074	0.012	4.451	0.048	0.196	-0.001	-0.061	-0.087	0.000
197	A	198	GLY	0	0.005	0.013	7.677	0.297	0.297	0.000	0.000	0.000	0.000
198	A	199	PRO	0	-0.016	0.002	10.458	-0.100	-0.100	0.000	0.000	0.000	0.000
199	A	200	LYS	1	0.835	0.905	14.244	0.054	0.054	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.011	0.001	16.527	0.041	0.041	0.000	0.000	0.000	0.000
201	A	202	THR	0	0.021	0.004	19.567	-0.009	-0.009	0.000	0.000	0.000	0.000
202	A	203	ALA	0	0.043	0.003	21.979	0.006	0.006	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.072	0.041	23.085	0.004	0.004	0.000	0.000	0.000	0.000
204	A	205	PHE	0	-0.020	0.000	17.071	0.006	0.006	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.027	-0.002	22.032	0.006	0.006	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.922	-0.956	24.613	0.039	0.039	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.003	-0.002	22.594	0.005	0.005	0.000	0.000	0.000	0.000
208	A	209	ILE	0	-0.012	-0.012	20.859	0.003	0.003	0.000	0.000	0.000	0.000
209	A	210	ASN	0	-0.012	-0.015	24.850	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	211	TYR	0	0.023	0.025	27.743	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	ALA	0	0.029	0.012	25.553	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	LYS	1	0.919	0.959	25.487	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	ALA	0	-0.003	0.011	28.714	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.071	-0.009	30.153	0.003	0.003	0.000	0.000	0.000	0.000

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