FMO DATABASE

FMODB ID: 3924L

Calculation Name: 5CYL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CYL

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HWU7

Base Structure: X-ray

Registration Date: 2023-09-20

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	359
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4504618.77615
FMO2-HF: Nuclear repulsion	4372660.064858
FMO2-HF: Total energy	-131958.711293
FMO2-MP2: Total energy	-132349.348393

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:3:ASN)

Summations of interaction energy for fragment #1(A:3: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.
-47.425	-43.698	23.593	-13.1	-14.22	0.02

Interaction energy analysis for fragmet #1(A:3:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.001 / q_NPA : -0.012

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	5	VAL	0	0.025	0.035	3.852	0.366	1.522	-0.005	-0.578	-0.573	0.001
4	A	6	ALA	0	-0.008	-0.012	6.977	-0.247	-0.247	0.000	0.000	0.000	0.000
5	A	7	LEU	0	-0.010	-0.011	8.764	0.636	0.636	0.000	0.000	0.000	0.000
6	A	8	ASN	0	-0.046	-0.050	12.511	0.034	0.034	0.000	0.000	0.000	0.000
7	A	9	CYS	0	-0.089	-0.014	11.463	0.119	0.119	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.055	-0.041	14.662	0.135	0.135	0.000	0.000	0.000	0.000
9	A	11	PHE	0	0.036	0.003	16.140	-0.079	-0.079	0.000	0.000	0.000	0.000
10	A	12	ASP	-1	-0.831	-0.881	18.539	-0.748	-0.748	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.025	-0.024	20.438	0.032	0.032	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.086	0.059	22.159	-0.038	-0.038	0.000	0.000	0.000	0.000
13	A	15	LYS	1	0.863	0.924	22.679	0.216	0.216	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.066	0.046	25.707	0.032	0.032	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.037	-0.028	27.038	0.001	0.001	0.000	0.000	0.000	0.000
16	A	18	PRO	0	-0.001	-0.007	30.294	0.000	0.000	0.000	0.000	0.000	0.000
17	A	19	TRP	0	-0.008	0.004	32.021	0.019	0.019	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.892	0.946	33.074	-0.067	-0.067	0.000	0.000	0.000	0.000
19	A	21	VAL	0	0.043	0.014	36.162	0.008	0.008	0.000	0.000	0.000	0.000
20	A	22	VAL	0	-0.101	-0.046	34.509	0.004	0.004	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.022	-0.019	37.553	0.011	0.011	0.000	0.000	0.000	0.000
22	A	24	GLU	-1	-0.865	-0.914	41.079	0.028	0.028	0.000	0.000	0.000	0.000
23	A	25	LEU	0	-0.026	-0.006	44.209	0.007	0.007	0.000	0.000	0.000	0.000
24	A	26	THR	0	0.045	-0.013	45.574	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	27	SER	0	-0.001	-0.026	48.995	0.003	0.003	0.000	0.000	0.000	0.000
26	A	28	GLY	0	0.001	0.016	50.418	0.001	0.001	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.049	-0.021	43.957	0.006	0.006	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.056	0.030	44.383	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.844	0.910	43.409	-0.082	-0.082	0.000	0.000	0.000	0.000
30	A	32	GLY	0	0.016	-0.010	39.350	0.009	0.009	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.070	-0.042	38.268	0.010	0.010	0.000	0.000	0.000	0.000
32	A	34	VAL	0	-0.003	0.000	34.001	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	35	LEU	0	0.016	0.021	37.171	0.000	0.000	0.000	0.000	0.000	0.000
34	A	36	PHE	0	0.026	-0.001	36.453	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	37	ALA	0	0.026	0.010	31.250	0.011	0.011	0.000	0.000	0.000	0.000
36	A	38	ARG	1	0.813	0.912	28.927	0.098	0.098	0.000	0.000	0.000	0.000
37	A	39	PRO	0	0.018	0.017	25.829	0.006	0.006	0.000	0.000	0.000	0.000
38	A	40	VAL	0	-0.028	-0.012	23.096	-0.031	-0.031	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.037	-0.039	19.121	0.002	0.002	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.041	-0.017	18.814	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	43	PHE	0	0.028	0.013	16.309	0.014	0.014	0.000	0.000	0.000	0.000
42	A	44	LEU	0	-0.010	-0.004	11.979	0.076	0.076	0.000	0.000	0.000	0.000
43	A	45	ASN	0	-0.017	-0.007	12.443	-0.331	-0.331	0.000	0.000	0.000	0.000
44	A	46	TYR	0	-0.003	-0.032	6.292	0.176	0.176	0.000	0.000	0.000	0.000
45	A	47	LYS	1	0.905	0.957	11.072	2.315	2.315	0.000	0.000	0.000	0.000
46	A	48	PRO	0	0.033	0.029	6.947	-0.087	-0.087	0.000	0.000	0.000	0.000
47	A	49	GLN	0	-0.059	-0.042	7.549	1.373	1.373	0.000	0.000	0.000	0.000
48	A	50	ALA	0	0.029	0.022	6.464	-1.315	-1.315	0.000	0.000	0.000	0.000
49	A	51	SER	0	0.000	-0.010	6.153	0.911	0.911	0.000	0.000	0.000	0.000
50	A	52	GLN	0	-0.067	-0.031	6.964	-0.597	-0.597	0.000	0.000	0.000	0.000
51	A	53	GLU	-1	-0.854	-0.912	6.668	0.009	0.009	0.000	0.000	0.000	0.000
52	A	54	ALA	0	-0.022	-0.009	2.481	-2.759	-1.716	1.204	-0.970	-1.277	0.006
53	A	55	HIS	0	-0.023	-0.031	2.471	1.768	2.455	0.327	-0.003	-1.011	-0.005
54	A	56	GLU	-1	-0.833	-0.908	3.351	6.589	7.996	0.077	-0.636	-0.848	-0.005
55	A	57	LEU	0	0.011	0.012	5.701	-0.647	-0.647	0.000	0.000	0.000	0.000
56	A	58	VAL	0	-0.012	-0.011	8.016	0.420	0.420	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.002	0.002	11.004	-0.327	-0.327	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.063	0.012	14.053	0.190	0.190	0.000	0.000	0.000	0.000
59	A	61	GLY	0	-0.036	-0.020	17.497	-0.118	-0.118	0.000	0.000	0.000	0.000
60	A	62	ASN	0	-0.006	-0.014	21.086	0.037	0.037	0.000	0.000	0.000	0.000
61	A	63	TRP	0	0.016	0.008	24.732	-0.056	-0.056	0.000	0.000	0.000	0.000
62	A	64	SER	0	0.040	0.019	28.179	0.017	0.017	0.000	0.000	0.000	0.000
63	A	65	GLY	0	0.017	0.011	30.286	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	66	VAL	0	-0.023	-0.018	33.398	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	67	GLY	0	0.018	0.012	33.438	0.004	0.004	0.000	0.000	0.000	0.000
66	A	68	TYR	0	0.014	0.008	34.216	0.010	0.010	0.000	0.000	0.000	0.000
67	A	69	PRO	0	-0.002	0.006	32.451	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	70	GLY	0	0.039	0.025	34.407	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	PRO	0	0.009	-0.019	36.453	0.015	0.015	0.000	0.000	0.000	0.000
70	A	72	TYR	0	0.016	0.025	36.445	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	73	GLY	0	0.017	0.033	32.582	0.009	0.009	0.000	0.000	0.000	0.000
72	A	74	THR	0	-0.077	-0.041	31.963	-0.006	-0.006	0.000	0.000	0.000	0.000
73	A	75	VAL	0	0.037	0.027	32.244	0.004	0.004	0.000	0.000	0.000	0.000
74	A	76	ALA	0	-0.009	-0.012	34.751	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.023	-0.008	37.632	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.763	-0.849	38.749	-0.029	-0.029	0.000	0.000	0.000	0.000
77	A	79	VAL	0	-0.064	-0.027	41.255	0.003	0.003	0.000	0.000	0.000	0.000
78	A	80	LYS	1	0.990	0.980	42.447	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	81	GLY	0	0.023	0.002	43.399	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.001	0.001	38.589	0.007	0.007	0.000	0.000	0.000	0.000
81	A	83	GLY	0	-0.010	-0.003	37.450	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	84	TYR	0	0.005	-0.010	29.011	0.010	0.010	0.000	0.000	0.000	0.000
83	A	85	ARG	1	0.810	0.864	29.814	-0.142	-0.142	0.000	0.000	0.000	0.000
84	A	86	ILE	0	0.020	0.009	24.779	-0.015	-0.015	0.000	0.000	0.000	0.000
85	A	87	SER	0	0.003	0.007	24.420	0.029	0.029	0.000	0.000	0.000	0.000
86	A	88	VAL	0	0.024	0.010	18.705	-0.052	-0.052	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.831	-0.916	20.251	0.272	0.272	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.005	0.015	16.461	-0.021	-0.021	0.000	0.000	0.000	0.000
89	A	91	GLN	0	0.051	0.001	10.441	0.110	0.110	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.840	-0.874	14.402	1.174	1.174	0.000	0.000	0.000	0.000
91	A	93	GLY	0	-0.006	0.003	15.523	-0.034	-0.034	0.000	0.000	0.000	0.000
92	A	94	VAL	0	-0.070	-0.029	18.827	-0.088	-0.088	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.804	0.895	20.617	-0.252	-0.252	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.765	0.843	17.478	-0.837	-0.837	0.000	0.000	0.000	0.000
95	A	97	VAL	0	-0.017	-0.010	23.205	-0.044	-0.044	0.000	0.000	0.000	0.000
96	A	98	ILE	0	0.017	0.013	22.680	0.032	0.032	0.000	0.000	0.000	0.000
97	A	99	PRO	0	-0.002	0.016	24.050	-0.026	-0.026	0.000	0.000	0.000	0.000
98	A	100	VAL	0	-0.022	-0.016	27.133	-0.028	-0.028	0.000	0.000	0.000	0.000
99	A	101	ASP	-1	-0.779	-0.868	27.005	0.232	0.232	0.000	0.000	0.000	0.000
100	A	102	ASN	0	-0.085	-0.053	28.175	-0.038	-0.038	0.000	0.000	0.000	0.000
101	A	103	GLN	0	-0.004	0.005	23.884	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	104	PRO	0	-0.015	0.011	19.970	0.018	0.018	0.000	0.000	0.000	0.000
103	A	105	HIS	0	0.001	-0.015	20.631	0.093	0.093	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.011	0.010	15.393	-0.070	-0.070	0.000	0.000	0.000	0.000
105	A	107	LEU	0	-0.046	-0.033	16.857	0.073	0.073	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.733	-0.860	14.046	0.719	0.719	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.786	0.884	8.775	-3.088	-3.088	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.817	0.905	8.085	-0.080	-0.080	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.003	0.000	3.442	-0.158	0.620	0.028	-0.246	-0.560	0.002
110	A	112	THR	0	0.012	-0.007	2.586	-4.098	-2.346	1.519	-1.373	-1.898	-0.013
111	A	113	SER	0	-0.009	0.013	1.910	-8.961	-10.173	8.105	-3.680	-3.213	-0.043
112	A	114	PHE	0	0.058	0.009	3.756	2.453	2.626	0.002	-0.038	-0.137	0.000
113	A	115	SER	0	-0.033	-0.020	6.694	1.058	1.058	0.000	0.000	0.000	0.000
114	A	116	GLY	0	-0.016	-0.006	7.788	0.577	0.577	0.000	0.000	0.000	0.000
115	A	117	SER	0	-0.027	-0.018	9.563	0.499	0.499	0.000	0.000	0.000	0.000
116	A	118	THR	0	0.005	0.003	9.475	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	119	THR	0	-0.023	-0.019	11.581	0.037	0.037	0.000	0.000	0.000	0.000
118	A	120	SER	0	0.029	0.020	13.777	0.085	0.085	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.815	-0.864	16.281	-0.191	-0.191	0.000	0.000	0.000	0.000
120	A	122	TYR	0	0.006	-0.008	18.244	0.095	0.095	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.013	-0.002	22.463	-0.021	-0.021	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.006	-0.007	26.112	0.006	0.006	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.812	-0.888	28.880	0.155	0.155	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.008	-0.003	32.122	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	127	VAL	0	-0.009	-0.006	34.924	0.006	0.006	0.000	0.000	0.000	0.000
126	A	128	LEU	0	0.027	0.022	37.670	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	129	THR	0	-0.027	-0.027	39.438	0.009	0.009	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.017	0.008	42.156	0.003	0.003	0.000	0.000	0.000	0.000
129	A	131	ASP	-1	-0.756	-0.869	46.014	0.074	0.074	0.000	0.000	0.000	0.000
130	A	132	PRO	0	0.019	0.001	47.532	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	133	GLY	0	-0.021	-0.008	49.207	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.921	-0.965	49.742	0.039	0.039	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.065	-0.015	45.501	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	136	PRO	0	-0.005	0.001	47.652	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.021	0.008	50.520	0.000	0.000	0.000	0.000	0.000	0.000
136	A	138	GLY	0	0.033	0.015	50.719	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.839	-0.927	46.894	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	140	LEU	0	0.005	-0.001	44.657	0.001	0.001	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.896	0.951	42.191	0.050	0.050	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.010	0.013	36.723	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.084	-0.064	37.721	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.017	-0.039	35.859	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	145	VAL	0	-0.018	0.025	33.052	0.013	0.013	0.000	0.000	0.000	0.000
144	A	146	SER	0	-0.016	-0.001	36.119	-0.013	-0.013	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.004	-0.003	37.644	0.005	0.005	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.027	-0.030	36.431	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	149	ALA	0	-0.026	0.001	33.266	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.010	-0.020	28.587	-0.011	-0.011	0.000	0.000	0.000	0.000
149	A	151	LEU	0	0.000	0.019	24.599	0.024	0.024	0.000	0.000	0.000	0.000
150	A	152	ASN	0	-0.013	-0.016	23.789	-0.068	-0.068	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.001	0.001	19.458	0.056	0.056	0.000	0.000	0.000	0.000
152	A	154	TRP	0	0.011	-0.008	17.420	-0.077	-0.077	0.000	0.000	0.000	0.000
153	A	155	ALA	0	0.033	0.029	12.777	0.107	0.107	0.000	0.000	0.000	0.000
154	A	156	VAL	0	-0.037	-0.032	12.572	-0.142	-0.142	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.813	-0.887	7.925	-2.269	-2.269	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.759	0.844	8.764	-0.367	-0.367	0.000	0.000	0.000	0.000
157	A	159	LEU	0	0.073	0.039	7.034	-0.136	-0.136	0.000	0.000	0.000	0.000
158	A	160	LYS	1	0.847	0.915	1.807	-42.723	-44.780	12.336	-5.576	-4.703	0.077
159	A	161	GLY	0	-0.029	-0.020	6.305	-0.081	-0.081	0.000	0.000	0.000	0.000
160	A	162	GLU	-1	-0.857	-0.893	9.292	0.262	0.262	0.000	0.000	0.000	0.000
161	A	163	ALA	0	0.003	0.005	11.564	-0.383	-0.383	0.000	0.000	0.000	0.000
162	A	164	SER	0	0.005	-0.007	12.750	0.356	0.356	0.000	0.000	0.000	0.000
163	A	165	ILE	0	-0.015	-0.009	13.075	-0.156	-0.156	0.000	0.000	0.000	0.000
164	A	166	GLY	0	-0.030	-0.012	16.208	0.006	0.006	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.009	0.000	19.115	-0.084	-0.084	0.000	0.000	0.000	0.000
166	A	168	VAL	0	0.037	0.027	19.810	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.025	-0.018	14.416	0.091	0.091	0.000	0.000	0.000	0.000
168	A	170	ALA	0	-0.004	-0.010	17.706	-0.106	-0.106	0.000	0.000	0.000	0.000
169	A	171	VAL	0	-0.007	0.001	16.602	0.034	0.034	0.000	0.000	0.000	0.000
170	A	172	PRO	0	-0.009	-0.004	14.025	0.012	0.012	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.016	0.002	17.371	-0.078	-0.078	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.850	-0.899	15.957	-0.480	-0.480	0.000	0.000	0.000	0.000
173	A	175	ASN	0	-0.002	-0.026	17.530	-0.115	-0.115	0.000	0.000	0.000	0.000
174	A	176	TYR	0	-0.016	0.005	16.392	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.049	0.020	11.813	0.063	0.063	0.000	0.000	0.000	0.000
176	A	178	THR	0	-0.018	-0.030	14.973	-0.008	-0.008	0.000	0.000	0.000	0.000
177	A	179	GLY	0	0.021	0.028	17.067	-0.083	-0.083	0.000	0.000	0.000	0.000
178	A	180	VAL	0	-0.010	0.017	11.805	-0.157	-0.157	0.000	0.000	0.000	0.000
179	A	182	ARG	1	0.882	0.931	12.312	0.694	0.694	0.000	0.000	0.000	0.000
180	A	183	LYS	1	0.886	0.952	16.266	0.865	0.865	0.000	0.000	0.000	0.000
181	A	184	PRO	0	0.017	0.017	18.448	-0.049	-0.049	0.000	0.000	0.000	0.000
182	A	185	TYR	0	-0.021	-0.008	20.421	-0.056	-0.056	0.000	0.000	0.000	0.000
183	A	186	SER	0	0.009	-0.016	21.969	0.040	0.040	0.000	0.000	0.000	0.000
184	A	187	LEU	0	-0.043	-0.011	25.091	-0.020	-0.020	0.000	0.000	0.000	0.000
185	A	188	ILE	0	0.050	0.010	28.120	0.029	0.029	0.000	0.000	0.000	0.000
186	A	189	GLY	0	0.074	0.040	31.779	-0.011	-0.011	0.000	0.000	0.000	0.000
187	A	190	PRO	0	0.030	0.013	33.473	0.004	0.004	0.000	0.000	0.000	0.000
188	A	191	ALA	0	-0.007	0.002	30.002	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	192	SER	0	-0.037	-0.020	28.775	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	193	ILE	0	0.001	0.016	29.340	0.014	0.014	0.000	0.000	0.000	0.000
191	A	194	ALA	0	-0.008	-0.010	31.005	0.003	0.003	0.000	0.000	0.000	0.000
192	A	195	ILE	0	0.031	0.026	23.191	-0.029	-0.029	0.000	0.000	0.000	0.000
193	A	196	GLY	0	0.048	0.012	24.770	0.022	0.022	0.000	0.000	0.000	0.000
194	A	197	GLY	0	-0.026	0.006	25.749	-0.017	-0.017	0.000	0.000	0.000	0.000
195	A	198	GLY	0	-0.007	-0.013	28.923	0.023	0.023	0.000	0.000	0.000	0.000
196	A	199	PRO	0	-0.039	-0.009	31.478	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	200	PRO	0	0.054	0.018	34.149	0.003	0.003	0.000	0.000	0.000	0.000
198	A	201	PRO	0	-0.003	0.001	35.192	0.003	0.003	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.000	0.013	37.592	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	203	PRO	0	-0.027	-0.019	40.991	0.005	0.005	0.000	0.000	0.000	0.000
201	A	204	ILE	0	0.016	0.002	43.018	0.004	0.004	0.000	0.000	0.000	0.000
202	A	205	PRO	0	-0.027	-0.012	46.314	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	206	LYS	1	0.872	0.932	49.135	0.000	0.000	0.000	0.000	0.000	0.000
204	A	207	LYS	1	0.886	0.938	52.944	0.023	0.023	0.000	0.000	0.000	0.000
205	A	208	CYS	0	-0.073	0.005	55.477	0.000	0.000	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.838	0.921	58.137	0.002	0.002	0.000	0.000	0.000	0.000
207	A	210	VAL	0	0.003	-0.012	59.901	0.002	0.002	0.000	0.000	0.000	0.000
208	A	211	GLU	-1	-0.872	-0.914	63.072	-0.008	-0.008	0.000	0.000	0.000	0.000
209	A	212	VAL	0	-0.056	-0.041	64.640	0.001	0.001	0.000	0.000	0.000	0.000
210	A	213	GLY	0	0.010	0.008	67.358	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	214	ARG	1	0.772	0.884	67.094	0.003	0.003	0.000	0.000	0.000	0.000
212	A	215	GLU	-1	-0.827	-0.900	71.705	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	216	ILE	0	-0.044	-0.020	72.313	0.001	0.001	0.000	0.000	0.000	0.000
214	A	217	ASN	0	-0.030	-0.022	76.498	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	218	VAL	0	0.021	0.022	79.374	0.001	0.001	0.000	0.000	0.000	0.000
216	A	219	LYS	1	0.945	0.963	81.768	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	220	LEU	0	0.020	0.025	84.336	0.001	0.001	0.000	0.000	0.000	0.000
218	A	221	GLY	0	0.008	0.008	87.167	0.001	0.001	0.000	0.000	0.000	0.000
219	A	222	SER	0	-0.012	-0.013	90.443	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	223	VAL	0	-0.030	-0.010	93.119	0.001	0.001	0.000	0.000	0.000	0.000
221	A	224	ALA	0	0.060	0.051	95.757	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	225	LEU	0	0.023	-0.001	98.372	0.001	0.001	0.000	0.000	0.000	0.000
223	A	226	LYS	1	0.782	0.879	99.970	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	227	ASN	0	-0.049	-0.019	95.971	0.001	0.001	0.000	0.000	0.000	0.000
225	A	228	PHE	0	-0.047	-0.011	92.390	0.001	0.001	0.000	0.000	0.000	0.000
226	A	229	PRO	0	0.024	0.017	97.546	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	230	ARG	1	0.923	0.958	97.222	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	231	VAL	0	0.010	0.009	94.114	0.000	0.000	0.000	0.000	0.000	0.000
229	A	232	ASN	0	-0.050	-0.038	90.959	0.001	0.001	0.000	0.000	0.000	0.000
230	A	233	ASP	-1	-0.821	-0.889	91.036	0.010	0.010	0.000	0.000	0.000	0.000
231	A	234	THR	0	0.008	-0.020	87.656	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	235	SER	0	-0.042	-0.003	88.335	0.000	0.000	0.000	0.000	0.000	0.000
233	A	236	THR	0	-0.027	-0.024	87.389	0.000	0.000	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.844	-0.890	81.989	0.013	0.013	0.000	0.000	0.000	0.000
235	A	238	ARG	1	0.815	0.908	82.739	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	239	SER	0	0.041	0.011	77.791	0.000	0.000	0.000	0.000	0.000	0.000
237	A	240	PHE	0	-0.028	-0.017	75.665	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	241	ASH	0	-0.054	-0.064	69.803	0.001	0.001	0.000	0.000	0.000	0.000
239	A	242	ILE	0	0.024	0.031	69.174	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	243	SER	0	0.002	-0.005	65.438	0.001	0.001	0.000	0.000	0.000	0.000
241	A	244	LEU	0	-0.002	0.004	61.986	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	245	SER	0	0.046	-0.006	61.043	0.003	0.003	0.000	0.000	0.000	0.000
243	A	246	GLU	-1	-0.763	-0.875	56.353	-0.006	-0.006	0.000	0.000	0.000	0.000
244	A	248	ALA	0	0.079	0.037	51.346	0.004	0.004	0.000	0.000	0.000	0.000
245	A	249	ALA	0	0.040	0.040	50.442	0.000	0.000	0.000	0.000	0.000	0.000
246	A	250	LEU	0	-0.001	-0.003	48.621	0.001	0.001	0.000	0.000	0.000	0.000
247	A	251	ALA	0	-0.065	-0.020	52.466	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	252	LYS	1	0.909	0.959	54.555	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	253	PRO	0	-0.008	-0.006	58.125	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	254	GLU	-1	-0.897	-0.940	60.866	0.008	0.008	0.000	0.000	0.000	0.000
251	A	255	ILE	0	-0.047	-0.023	64.211	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	256	ALA	0	0.027	0.029	67.458	0.002	0.002	0.000	0.000	0.000	0.000
253	A	257	PHE	0	0.015	-0.005	70.131	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	258	ARG	1	0.806	0.894	73.772	0.008	0.008	0.000	0.000	0.000	0.000
255	A	259	ASP	-1	-0.755	-0.864	76.570	-0.005	-0.005	0.000	0.000	0.000	0.000
256	A	260	LYS	1	0.837	0.914	78.566	0.011	0.011	0.000	0.000	0.000	0.000
257	A	261	TYR	0	-0.036	-0.020	80.768	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	262	VAL	0	-0.045	-0.009	82.589	0.000	0.000	0.000	0.000	0.000	0.000
259	A	263	SER	0	0.027	0.014	80.081	0.001	0.001	0.000	0.000	0.000	0.000
260	A	264	ALA	0	0.003	0.004	80.112	0.000	0.000	0.000	0.000	0.000	0.000
261	A	265	GLN	0	0.008	0.004	78.777	0.000	0.000	0.000	0.000	0.000	0.000
262	A	266	GLN	0	0.017	-0.005	80.324	0.000	0.000	0.000	0.000	0.000	0.000
263	A	267	ALA	0	-0.006	-0.013	83.480	0.000	0.000	0.000	0.000	0.000	0.000
264	A	268	ASP	-1	-0.794	-0.880	83.791	0.005	0.005	0.000	0.000	0.000	0.000
265	A	269	PRO	0	-0.045	-0.023	79.627	0.000	0.000	0.000	0.000	0.000	0.000
266	A	270	THR	0	-0.055	-0.042	80.111	0.000	0.000	0.000	0.000	0.000	0.000
267	A	271	ILE	0	-0.058	-0.021	81.918	0.001	0.001	0.000	0.000	0.000	0.000
268	A	272	LEU	0	-0.058	-0.010	80.722	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	273	SER	0	-0.023	-0.041	83.786	0.000	0.000	0.000	0.000	0.000	0.000
270	A	274	LEU	0	-0.020	-0.009	86.300	0.000	0.000	0.000	0.000	0.000	0.000
271	A	275	LYS	1	0.859	0.921	87.336	0.006	0.006	0.000	0.000	0.000	0.000
272	A	276	SER	0	-0.009	-0.007	89.331	0.000	0.000	0.000	0.000	0.000	0.000
273	A	277	GLY	0	-0.014	-0.013	92.593	0.000	0.000	0.000	0.000	0.000	0.000
274	A	278	GLY	0	0.005	0.004	94.476	0.000	0.000	0.000	0.000	0.000	0.000
275	A	279	ALA	0	-0.068	-0.020	94.387	0.000	0.000	0.000	0.000	0.000	0.000
276	A	280	ALA	0	-0.011	-0.011	94.848	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	281	GLY	0	0.055	0.033	96.202	0.001	0.001	0.000	0.000	0.000	0.000
278	A	282	PHE	0	-0.013	-0.022	92.382	0.001	0.001	0.000	0.000	0.000	0.000
279	A	283	GLY	0	0.046	0.032	88.865	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	284	ILE	0	-0.041	-0.020	83.572	0.001	0.001	0.000	0.000	0.000	0.000
281	A	285	VAL	0	-0.018	0.005	83.374	0.000	0.000	0.000	0.000	0.000	0.000
282	A	286	VAL	0	0.016	-0.008	77.673	0.000	0.000	0.000	0.000	0.000	0.000
283	A	287	LYS	1	0.902	0.975	78.096	-0.017	-0.017	0.000	0.000	0.000	0.000
284	A	288	ASN	0	0.033	0.000	70.668	0.000	0.000	0.000	0.000	0.000	0.000
285	A	289	GLY	0	-0.017	-0.012	73.684	0.001	0.001	0.000	0.000	0.000	0.000
286	A	290	LEU	0	-0.055	-0.034	67.188	0.002	0.002	0.000	0.000	0.000	0.000
287	A	291	ASP	-1	-0.782	-0.881	71.082	0.016	0.016	0.000	0.000	0.000	0.000
288	A	292	GLN	0	-0.057	-0.033	72.921	0.000	0.000	0.000	0.000	0.000	0.000
289	A	293	GLN	0	-0.025	-0.009	75.470	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	294	ARG	1	0.942	0.963	77.417	-0.009	-0.009	0.000	0.000	0.000	0.000
291	A	295	ILE	0	-0.026	-0.013	73.814	0.000	0.000	0.000	0.000	0.000	0.000
292	A	296	ARG	1	0.863	0.926	75.584	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	297	PHE	0	0.026	-0.010	75.983	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	298	ASP	-1	-0.710	-0.831	75.894	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	299	GLY	0	0.011	0.011	73.145	-0.002	-0.002	0.000	0.000	0.000	0.000
296	A	300	THR	0	-0.066	-0.049	71.276	0.000	0.000	0.000	0.000	0.000	0.000
297	A	301	PRO	0	-0.022	-0.007	66.691	0.000	0.000	0.000	0.000	0.000	0.000
298	A	302	TYR	0	0.020	0.009	68.421	0.001	0.001	0.000	0.000	0.000	0.000
299	A	303	PRO	0	0.030	0.017	63.933	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	304	MET	0	-0.087	-0.021	63.429	0.000	0.000	0.000	0.000	0.000	0.000
301	A	305	ARG	1	0.845	0.894	62.992	-0.021	-0.021	0.000	0.000	0.000	0.000
302	A	306	ARG	1	0.756	0.838	55.527	-0.022	-0.022	0.000	0.000	0.000	0.000
303	A	307	VAL	0	0.013	-0.002	61.065	0.003	0.003	0.000	0.000	0.000	0.000
304	A	308	GLY	0	0.059	0.048	57.448	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	309	ASP	-1	-0.885	-0.931	55.092	0.022	0.022	0.000	0.000	0.000	0.000
306	A	310	SER	0	-0.072	-0.042	57.560	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	311	ALA	0	0.040	0.008	60.700	0.003	0.003	0.000	0.000	0.000	0.000
308	A	312	ASP	-1	-0.798	-0.848	62.508	0.016	0.016	0.000	0.000	0.000	0.000
309	A	313	LEU	0	0.061	0.041	66.277	0.001	0.001	0.000	0.000	0.000	0.000
310	A	314	PRO	0	-0.022	0.005	69.224	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	315	LEU	0	0.001	-0.001	72.133	0.000	0.000	0.000	0.000	0.000	0.000
312	A	316	SER	0	-0.038	-0.044	75.474	0.001	0.001	0.000	0.000	0.000	0.000
313	A	317	ALA	0	-0.003	0.000	79.231	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	318	ALA	0	0.008	0.006	82.148	0.001	0.001	0.000	0.000	0.000	0.000
315	A	319	TYR	0	0.007	-0.014	85.957	0.000	0.000	0.000	0.000	0.000	0.000
316	A	320	ILE	0	-0.015	-0.007	87.929	0.001	0.001	0.000	0.000	0.000	0.000
317	A	321	ARG	1	0.761	0.867	90.171	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	322	ILE	0	-0.013	-0.018	90.231	0.001	0.001	0.000	0.000	0.000	0.000
319	A	323	GLY	0	-0.001	0.014	93.581	0.000	0.000	0.000	0.000	0.000	0.000
320	A	324	ALA	0	0.041	0.009	97.174	0.001	0.001	0.000	0.000	0.000	0.000
321	A	325	GLU	-1	-0.784	-0.894	100.505	0.004	0.004	0.000	0.000	0.000	0.000
322	A	326	GLY	0	-0.033	-0.003	103.447	0.000	0.000	0.000	0.000	0.000	0.000
323	A	327	GLU	-1	-0.861	-0.940	97.904	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	328	LEU	0	-0.029	0.003	98.419	0.000	0.000	0.000	0.000	0.000	0.000
325	A	329	LYS	1	0.804	0.905	99.246	0.002	0.002	0.000	0.000	0.000	0.000
326	A	330	ALA	0	0.026	0.011	98.556	0.000	0.000	0.000	0.000	0.000	0.000
327	A	331	GLY	0	-0.001	-0.007	97.654	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	332	VAL	0	0.018	0.010	91.939	0.001	0.001	0.000	0.000	0.000	0.000
329	A	333	ALA	0	0.004	0.003	91.511	0.000	0.000	0.000	0.000	0.000	0.000
330	A	334	ASP	-1	-0.839	-0.897	87.556	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	335	GLY	0	0.045	0.014	85.484	0.000	0.000	0.000	0.000	0.000	0.000
332	A	336	ALA	0	-0.048	-0.020	81.068	0.000	0.000	0.000	0.000	0.000	0.000
333	A	337	ALA	0	0.024	0.024	77.571	0.000	0.000	0.000	0.000	0.000	0.000
334	A	338	GLU	-1	-0.840	-0.914	74.838	-0.013	-0.013	0.000	0.000	0.000	0.000
335	A	339	PHE	0	0.018	0.010	69.602	0.001	0.001	0.000	0.000	0.000	0.000
336	A	340	THR	0	0.006	-0.017	66.380	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	341	PHE	0	0.004	0.003	63.609	0.002	0.002	0.000	0.000	0.000	0.000
338	A	342	THR	0	-0.004	-0.012	62.607	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	343	PHE	0	0.021	-0.002	57.478	0.002	0.002	0.000	0.000	0.000	0.000
340	A	344	PRO	0	0.055	0.033	57.299	0.002	0.002	0.000	0.000	0.000	0.000
341	A	345	SER	0	-0.080	-0.072	57.403	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	346	ASP	-1	-0.769	-0.831	59.273	-0.024	-0.024	0.000	0.000	0.000	0.000
343	A	347	ASN	0	-0.023	-0.019	62.770	0.002	0.002	0.000	0.000	0.000	0.000
344	A	348	LYS	1	0.874	0.958	63.965	0.023	0.023	0.000	0.000	0.000	0.000
345	A	349	VAL	0	0.017	0.038	68.330	0.001	0.001	0.000	0.000	0.000	0.000
346	A	350	ASH	0	-0.060	-0.091	65.024	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	351	GLY	0	0.050	0.022	68.969	0.000	0.000	0.000	0.000	0.000	0.000
348	A	352	ILE	0	-0.013	0.006	71.991	0.000	0.000	0.000	0.000	0.000	0.000
349	A	353	VAL	0	-0.024	-0.016	75.320	0.001	0.001	0.000	0.000	0.000	0.000
350	A	354	ASN	0	-0.033	-0.020	77.612	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	355	PHE	0	-0.011	-0.017	79.150	0.002	0.002	0.000	0.000	0.000	0.000
352	A	356	SER	0	0.038	0.016	83.829	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	357	GLY	0	0.030	-0.003	87.137	0.001	0.001	0.000	0.000	0.000	0.000
354	A	358	ASN	0	-0.045	-0.026	90.462	-0.002	-0.002	0.000	0.000	0.000	0.000
355	A	359	ILE	0	0.037	0.045	93.086	0.001	0.001	0.000	0.000	0.000	0.000
356	A	360	THR	0	-0.006	-0.023	96.119	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	361	GLU	-1	-0.806	-0.911	99.406	0.003	0.003	0.000	0.000	0.000	0.000
358	A	362	LEU	0	0.005	0.010	102.919	0.001	0.001	0.000	0.000	0.000	0.000
359	A	363	GLU	-1	-0.857	-0.924	101.034	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:3:ASN)