FMO DATABASE

FMODB ID: V5Y11

Calculation Name: 1DLP-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1DLP

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZP48

Base Structure: X-ray

Registration Date: 2023-06-26

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	233
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2785790.039353
FMO2-HF: Nuclear repulsion	2696022.776048
FMO2-HF: Total energy	-89767.263305
FMO2-MP2: Total energy	-90028.83012

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:ASN)

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

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.
-19.678	-11.38	6.209	-5.566	-8.938	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.033 / 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	3	ILE	0	-0.010	-0.002	2.569	-6.126	-2.061	2.009	-2.528	-3.546	0.014
4	A	4	LEU	0	-0.018	-0.003	4.547	-2.003	-1.927	-0.001	-0.027	-0.048	0.000
5	A	5	PHE	0	0.040	0.009	3.696	0.326	0.526	0.000	-0.034	-0.166	0.000
6	A	6	GLY	0	0.029	0.007	8.699	-0.107	-0.107	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.012	-0.014	12.237	-0.102	-0.102	0.000	0.000	0.000	0.000
8	A	8	SER	0	-0.050	-0.012	14.597	-0.057	-0.057	0.000	0.000	0.000	0.000
9	A	9	HIS	0	0.046	0.010	13.830	-0.013	-0.013	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.799	-0.870	11.509	-0.321	-0.321	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.021	-0.002	10.951	-0.030	-0.030	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.051	-0.049	6.955	-0.260	-0.260	0.000	0.000	0.000	0.000
13	A	13	HIS	0	-0.018	-0.001	5.852	0.432	0.432	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.030	-0.003	3.849	-2.020	-1.687	0.002	-0.081	-0.254	0.000
15	A	15	GLN	0	-0.001	0.015	6.844	0.259	0.259	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.103	-0.066	9.799	0.159	0.159	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.011	0.019	7.567	-0.136	-0.136	0.000	0.000	0.000	0.000
18	A	18	HIS	0	0.074	0.004	10.834	0.112	0.112	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.054	0.008	13.313	0.004	0.004	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.063	-0.028	14.034	0.018	0.018	0.000	0.000	0.000	0.000
21	A	21	GLN	0	-0.002	0.027	7.211	0.015	0.015	0.000	0.000	0.000	0.000
22	A	22	SER	0	-0.051	-0.062	7.516	0.095	0.095	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.029	0.007	4.284	-0.195	-0.009	-0.001	-0.034	-0.151	0.000
24	A	24	GLU	-1	-0.871	-0.929	3.551	-0.256	0.140	0.000	-0.075	-0.320	0.000
25	A	25	LEU	0	-0.001	-0.010	3.493	-2.113	-1.697	0.008	-0.284	-0.139	-0.002
26	A	26	SER	0	-0.005	-0.003	6.096	0.280	0.280	0.000	0.000	0.000	0.000
27	A	27	SER	0	-0.006	-0.003	8.831	0.151	0.151	0.000	0.000	0.000	0.000
28	A	28	PHE	0	-0.002	0.005	9.245	0.008	0.008	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.935	0.963	8.062	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.002	0.002	8.524	0.156	0.156	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.014	-0.018	9.426	-0.081	-0.081	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.045	0.019	11.742	0.052	0.052	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.044	-0.051	14.042	-0.034	-0.034	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.035	0.005	16.492	0.009	0.009	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.859	-0.903	19.559	-0.040	-0.040	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.103	-0.034	19.711	0.005	0.005	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.058	0.048	19.553	0.034	0.034	0.000	0.000	0.000	0.000
38	A	38	LEU	0	0.015	0.008	13.241	-0.022	-0.022	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.035	-0.018	15.145	0.030	0.030	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.003	0.010	12.182	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.012	-0.018	12.933	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.756	-0.853	12.685	0.067	0.067	0.000	0.000	0.000	0.000
43	A	43	SER	0	-0.009	-0.011	13.149	0.011	0.011	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.890	-0.913	14.728	-0.051	-0.051	0.000	0.000	0.000	0.000
45	A	45	VAL	0	0.006	-0.023	16.698	0.009	0.009	0.000	0.000	0.000	0.000
46	A	46	ARG	1	0.875	0.925	17.534	0.025	0.025	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.026	-0.004	16.346	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	TRP	0	0.014	0.000	16.985	0.026	0.026	0.000	0.000	0.000	0.000
49	A	49	ALA	0	-0.012	-0.011	17.863	-0.022	-0.022	0.000	0.000	0.000	0.000
50	A	50	SER	0	0.019	0.007	19.530	0.011	0.011	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.024	-0.015	21.175	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	THR	0	-0.051	-0.019	21.162	0.000	0.000	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.023	0.022	23.429	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.004	0.017	24.458	0.004	0.004	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.034	-0.017	24.743	0.002	0.002	0.000	0.000	0.000	0.000
56	A	56	THR	0	0.016	-0.024	23.085	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.013	0.004	20.656	0.004	0.004	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.930	0.964	15.368	0.117	0.117	0.000	0.000	0.000	0.000
59	A	60	ALA	0	-0.006	0.011	12.950	0.026	0.026	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.006	-0.008	13.163	-0.049	-0.049	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.018	0.021	11.596	0.045	0.045	0.000	0.000	0.000	0.000
62	A	63	GLN	0	-0.038	-0.036	14.578	-0.075	-0.075	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.031	-0.027	16.514	0.026	0.026	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.755	-0.862	18.195	0.126	0.126	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.045	0.020	17.143	0.003	0.003	0.000	0.000	0.000	0.000
66	A	67	LEU	0	-0.039	-0.002	17.950	0.031	0.031	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.030	0.022	14.094	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.017	-0.016	17.176	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	70	ILE	0	0.013	0.013	17.360	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	71	LEU	0	-0.018	0.002	18.711	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	72	THR	0	0.026	-0.029	20.144	-0.013	-0.013	0.000	0.000	0.000	0.000
72	A	73	ALA	0	0.024	0.018	22.480	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	74	GLN	0	-0.019	-0.008	23.385	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	75	ASN	0	0.003	-0.007	22.651	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	THR	0	0.034	0.032	24.387	0.007	0.007	0.000	0.000	0.000	0.000
76	A	77	ILE	0	-0.008	0.007	22.643	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.872	0.930	22.701	0.009	0.009	0.000	0.000	0.000	0.000
78	A	79	TRP	0	0.024	0.006	18.206	0.006	0.006	0.000	0.000	0.000	0.000
79	A	80	SER	0	-0.010	-0.022	20.991	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	81	SER	0	0.059	0.046	19.045	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	82	GLY	0	-0.023	0.006	21.179	0.008	0.008	0.000	0.000	0.000	0.000
82	A	83	THR	0	-0.029	-0.020	21.717	-0.009	-0.009	0.000	0.000	0.000	0.000
83	A	84	LYS	1	0.826	0.893	21.897	-0.112	-0.112	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.022	0.009	21.986	0.005	0.005	0.000	0.000	0.000	0.000
85	A	86	SER	0	-0.016	-0.008	22.472	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.016	0.003	21.432	0.008	0.008	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.049	0.037	18.794	0.027	0.027	0.000	0.000	0.000	0.000
88	A	89	ASN	0	0.005	0.004	12.734	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	90	TYR	0	-0.007	-0.022	13.542	0.053	0.053	0.000	0.000	0.000	0.000
90	A	91	VAL	0	-0.004	0.004	8.422	-0.096	-0.096	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.016	0.001	9.233	-0.119	-0.119	0.000	0.000	0.000	0.000
92	A	93	VAL	0	-0.004	-0.010	6.053	0.395	0.395	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.011	0.008	6.991	-0.618	-0.618	0.000	0.000	0.000	0.000
94	A	95	GLN	0	-0.006	-0.003	7.808	0.810	0.810	0.000	0.000	0.000	0.000
95	A	96	PRO	0	0.051	0.014	9.427	-0.266	-0.266	0.000	0.000	0.000	0.000
96	A	97	ASP	-1	-0.826	-0.896	12.008	0.676	0.676	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.838	0.914	13.302	-0.277	-0.277	0.000	0.000	0.000	0.000
98	A	99	THR	0	0.011	0.024	13.884	-0.123	-0.123	0.000	0.000	0.000	0.000
99	A	100	VAL	0	0.022	0.006	11.155	0.179	0.179	0.000	0.000	0.000	0.000
100	A	101	THR	0	-0.059	-0.037	11.753	-0.147	-0.147	0.000	0.000	0.000	0.000
101	A	102	ILE	0	-0.021	0.000	11.822	0.207	0.207	0.000	0.000	0.000	0.000
102	A	103	TYR	0	-0.044	-0.045	11.719	-0.131	-0.131	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.002	-0.010	13.770	0.008	0.008	0.000	0.000	0.000	0.000
104	A	105	PRO	0	0.005	0.009	16.215	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	106	GLY	0	0.027	0.024	15.576	0.056	0.056	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.089	-0.028	16.410	-0.036	-0.036	0.000	0.000	0.000	0.000
107	A	108	TRP	0	0.028	0.001	15.702	-0.026	-0.026	0.000	0.000	0.000	0.000
108	A	109	ASP	-1	-0.828	-0.916	14.633	0.138	0.138	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.002	-0.004	15.360	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	GLY	0	-0.003	0.022	16.922	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.074	-0.051	14.283	0.007	0.007	0.000	0.000	0.000	0.000
112	A	113	SER	0	-0.048	-0.034	13.548	-0.026	-0.026	0.000	0.000	0.000	0.000
113	A	114	ASN	0	-0.040	-0.027	13.183	0.068	0.068	0.000	0.000	0.000	0.000
114	A	115	LYS	1	0.847	0.921	12.735	0.229	0.229	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.043	0.013	12.820	0.089	0.089	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.011	0.000	12.343	-0.099	-0.099	0.000	0.000	0.000	0.000
117	A	118	VAL	0	-0.025	-0.011	7.218	-0.079	-0.079	0.000	0.000	0.000	0.000
118	A	119	VAL	0	-0.014	-0.007	6.350	-0.733	-0.733	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.005	0.000	2.306	-1.303	-0.358	0.853	-0.505	-1.294	0.001
120	A	121	ALA	0	0.006	0.009	5.655	0.139	0.139	0.000	0.000	0.000	0.000
121	A	122	ASN	0	-0.072	-0.050	3.739	0.203	0.387	0.001	-0.083	-0.102	0.000
122	A	123	ASN	0	0.018	0.013	2.102	-6.796	-6.373	3.307	-1.673	-2.056	-0.021
123	A	124	GLY	0	0.057	0.010	4.544	0.067	0.226	-0.001	-0.016	-0.142	0.000
124	A	125	ASN	0	-0.005	0.007	3.726	1.140	1.397	0.001	-0.076	-0.182	0.000
125	A	126	SER	0	-0.021	-0.007	6.208	-0.706	-0.706	0.000	0.000	0.000	0.000
126	A	127	ILE	0	-0.016	-0.002	8.585	-0.196	-0.196	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.016	-0.005	10.263	0.020	0.020	0.000	0.000	0.000	0.000
128	A	129	TYR	0	0.032	0.025	13.662	-0.112	-0.112	0.000	0.000	0.000	0.000
129	A	130	SER	0	0.013	-0.005	17.246	-0.043	-0.043	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.069	-0.042	20.095	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	132	GLN	0	0.056	0.052	21.195	0.036	0.036	0.000	0.000	0.000	0.000
132	A	133	GLY	0	-0.001	-0.009	21.833	-0.037	-0.037	0.000	0.000	0.000	0.000
133	A	134	ASN	0	-0.028	-0.036	18.878	0.049	0.049	0.000	0.000	0.000	0.000
134	A	135	ASP	-1	-0.882	-0.918	18.435	0.430	0.430	0.000	0.000	0.000	0.000
135	A	136	ASN	0	0.010	-0.003	13.092	0.100	0.100	0.000	0.000	0.000	0.000
136	A	137	HIS	0	0.023	0.016	14.463	0.078	0.078	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.065	0.016	11.554	0.065	0.065	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.006	-0.007	14.263	0.018	0.018	0.000	0.000	0.000	0.000
139	A	140	THR	0	-0.053	-0.029	17.118	-0.076	-0.076	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.025	0.006	14.965	0.048	0.048	0.000	0.000	0.000	0.000
141	A	142	HIS	0	0.061	0.015	18.309	-0.050	-0.050	0.000	0.000	0.000	0.000
142	A	143	ALA	0	0.078	0.030	20.674	0.012	0.012	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.080	-0.040	21.335	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	145	GLN	0	-0.003	0.020	16.975	0.039	0.039	0.000	0.000	0.000	0.000
145	A	146	SER	0	0.003	-0.039	13.849	-0.049	-0.049	0.000	0.000	0.000	0.000
146	A	147	LEU	0	-0.013	0.017	10.024	0.035	0.035	0.000	0.000	0.000	0.000
147	A	148	GLN	0	0.008	-0.021	9.339	-0.303	-0.303	0.000	0.000	0.000	0.000
148	A	149	LEU	0	0.002	0.010	3.339	0.248	0.683	0.025	-0.105	-0.354	0.000
149	A	150	SER	0	-0.037	-0.022	7.309	-0.289	-0.289	0.000	0.000	0.000	0.000
150	A	151	PRO	0	0.014	0.030	9.931	0.103	0.103	0.000	0.000	0.000	0.000
151	A	152	TYR	0	0.027	0.012	8.300	0.166	0.166	0.000	0.000	0.000	0.000
152	A	153	ARG	1	0.872	0.934	10.785	-0.077	-0.077	0.000	0.000	0.000	0.000
153	A	154	LEU	0	0.041	0.028	12.603	-0.063	-0.063	0.000	0.000	0.000	0.000
154	A	155	SER	0	-0.089	-0.063	14.437	0.007	0.007	0.000	0.000	0.000	0.000
155	A	156	MET	0	-0.031	0.026	17.675	-0.009	-0.009	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.744	-0.851	20.690	0.166	0.166	0.000	0.000	0.000	0.000
157	A	158	THR	0	0.020	-0.009	23.643	0.005	0.005	0.000	0.000	0.000	0.000
158	A	159	ASP	-1	-0.874	-0.929	26.224	0.110	0.110	0.000	0.000	0.000	0.000
159	A	160	CYS	0	-0.139	-0.044	26.097	0.002	0.002	0.000	0.000	0.000	0.000
160	A	161	ASN	0	-0.002	-0.016	24.152	0.016	0.016	0.000	0.000	0.000	0.000
161	A	162	LEU	0	0.030	0.021	17.937	0.012	0.012	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.044	-0.020	19.116	-0.034	-0.034	0.000	0.000	0.000	0.000
163	A	164	LEU	0	0.019	0.001	12.917	0.055	0.055	0.000	0.000	0.000	0.000
164	A	165	PHE	0	-0.037	-0.018	15.942	-0.037	-0.037	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.809	-0.920	14.606	-0.309	-0.309	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.832	0.881	15.353	0.177	0.177	0.000	0.000	0.000	0.000
167	A	168	ASP	-1	-0.834	-0.883	17.217	-0.098	-0.098	0.000	0.000	0.000	0.000
168	A	169	ASP	-1	-0.941	-0.953	19.728	-0.081	-0.081	0.000	0.000	0.000	0.000
169	A	170	ARG	1	0.913	0.942	19.316	-0.056	-0.056	0.000	0.000	0.000	0.000
170	A	171	VAL	0	0.000	0.008	16.033	0.003	0.003	0.000	0.000	0.000	0.000
171	A	172	TRP	0	0.030	0.011	17.592	0.015	0.015	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.022	-0.012	19.627	0.010	0.010	0.000	0.000	0.000	0.000
173	A	174	THR	0	-0.009	-0.004	20.916	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	175	ASN	0	-0.052	-0.025	23.293	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	176	THR	0	0.001	-0.010	25.155	-0.010	-0.010	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.027	0.021	27.692	0.007	0.007	0.000	0.000	0.000	0.000
177	A	178	GLY	0	-0.024	-0.011	29.052	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	179	LYS	1	0.848	0.953	29.301	-0.124	-0.124	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.052	-0.006	30.966	0.009	0.009	0.000	0.000	0.000	0.000
180	A	181	THR	0	-0.022	-0.011	30.949	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	182	GLY	0	0.028	0.024	28.833	0.006	0.006	0.000	0.000	0.000	0.000
182	A	184	ARG	1	0.920	0.963	22.383	-0.262	-0.262	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.009	0.002	19.037	-0.023	-0.023	0.000	0.000	0.000	0.000
184	A	186	VAL	0	-0.010	-0.009	19.045	0.038	0.038	0.000	0.000	0.000	0.000
185	A	187	LEU	0	0.029	0.016	14.893	-0.025	-0.025	0.000	0.000	0.000	0.000
186	A	188	GLN	0	-0.006	0.000	18.684	-0.006	-0.006	0.000	0.000	0.000	0.000
187	A	189	PRO	0	0.060	0.014	20.905	0.020	0.020	0.000	0.000	0.000	0.000
188	A	190	ASN	0	-0.003	0.003	22.305	0.015	0.015	0.000	0.000	0.000	0.000
189	A	191	GLY	0	0.061	0.008	19.291	-0.022	-0.022	0.000	0.000	0.000	0.000
190	A	192	ARG	1	0.776	0.885	19.772	-0.256	-0.256	0.000	0.000	0.000	0.000
191	A	193	MET	0	-0.006	0.012	15.959	0.043	0.043	0.000	0.000	0.000	0.000
192	A	194	ASP	-1	-0.751	-0.825	19.858	0.216	0.216	0.000	0.000	0.000	0.000
193	A	195	VAL	0	0.012	0.004	22.133	0.032	0.032	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.045	-0.011	23.735	-0.027	-0.027	0.000	0.000	0.000	0.000
195	A	197	THR	0	0.040	-0.018	26.598	0.001	0.001	0.000	0.000	0.000	0.000
196	A	198	ASN	0	-0.035	-0.027	29.287	0.015	0.015	0.000	0.000	0.000	0.000
197	A	199	GLN	0	0.012	0.009	30.926	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	ASN	0	-0.005	-0.002	29.511	0.011	0.011	0.000	0.000	0.000	0.000
199	A	201	ILE	0	0.039	0.043	30.644	0.006	0.006	0.000	0.000	0.000	0.000
200	A	202	ALA	0	0.033	0.015	27.557	0.006	0.006	0.000	0.000	0.000	0.000
201	A	203	VAL	0	-0.028	-0.022	27.379	-0.017	-0.017	0.000	0.000	0.000	0.000
202	A	204	TRP	0	0.011	-0.008	19.474	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	205	THR	0	0.010	-0.026	23.400	0.019	0.019	0.000	0.000	0.000	0.000
204	A	206	SER	0	0.058	0.051	19.815	-0.013	-0.013	0.000	0.000	0.000	0.000
205	A	207	GLY	0	-0.020	0.007	21.879	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	208	ASN	0	-0.045	-0.050	21.801	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	209	SER	0	-0.029	-0.018	22.416	0.023	0.023	0.000	0.000	0.000	0.000
208	A	210	ARG	1	0.809	0.886	19.256	-0.326	-0.326	0.000	0.000	0.000	0.000
209	A	211	SER	0	0.018	0.017	24.751	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	212	ALA	0	-0.016	-0.004	24.099	0.027	0.027	0.000	0.000	0.000	0.000
211	A	213	GLY	0	0.001	-0.001	22.243	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	214	ARG	1	0.800	0.921	15.963	-0.649	-0.649	0.000	0.000	0.000	0.000
213	A	215	TYR	0	-0.030	-0.002	16.324	-0.010	-0.010	0.000	0.000	0.000	0.000
214	A	216	VAL	0	0.028	0.011	9.771	0.051	0.051	0.000	0.000	0.000	0.000
215	A	217	PHE	0	0.012	-0.001	11.502	-0.193	-0.193	0.000	0.000	0.000	0.000
216	A	218	VAL	0	0.005	-0.018	6.035	0.398	0.398	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.008	0.026	8.040	-0.385	-0.385	0.000	0.000	0.000	0.000
218	A	220	GLN	0	-0.005	-0.016	5.992	0.394	0.394	0.000	0.000	0.000	0.000
219	A	221	PRO	0	0.019	0.006	3.415	-0.104	0.119	0.006	-0.045	-0.184	0.000
220	A	222	ASP	-1	-0.763	-0.845	6.160	-0.377	-0.377	0.000	0.000	0.000	0.000
221	A	223	ARG	1	0.876	0.926	9.099	0.401	0.401	0.000	0.000	0.000	0.000
222	A	224	ASN	0	0.007	0.006	10.499	0.152	0.152	0.000	0.000	0.000	0.000
223	A	225	LEU	0	-0.013	0.005	10.332	0.080	0.080	0.000	0.000	0.000	0.000
224	A	226	ALA	0	0.017	0.014	10.885	-0.070	-0.070	0.000	0.000	0.000	0.000
225	A	227	ILE	0	-0.037	-0.010	11.588	0.201	0.201	0.000	0.000	0.000	0.000
226	A	228	TYR	0	-0.055	-0.057	10.088	-0.142	-0.142	0.000	0.000	0.000	0.000
227	A	229	GLY	0	0.000	-0.020	14.514	0.070	0.070	0.000	0.000	0.000	0.000
228	A	230	GLY	0	0.047	0.028	17.673	-0.085	-0.085	0.000	0.000	0.000	0.000
229	A	231	ALA	0	-0.013	-0.018	16.953	0.081	0.081	0.000	0.000	0.000	0.000
230	A	232	LEU	0	-0.045	0.003	17.611	-0.042	-0.042	0.000	0.000	0.000	0.000
231	A	233	TRP	0	0.041	0.002	15.397	-0.049	-0.049	0.000	0.000	0.000	0.000
232	A	234	THR	0	0.035	0.006	16.450	0.123	0.123	0.000	0.000	0.000	0.000
233	A	235	THR	0	-0.035	0.012	16.321	-0.048	-0.048	0.000	0.000	0.000	0.000

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