FMO DATABASE

FMODB ID: 5JRVZ

Calculation Name: 4NP6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NP6

Chain ID: A

ChEMBL ID:

UniProt ID: Q9KTB7

Base Structure: X-ray

Registration Date: 2023-09-22

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	216
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2284379.476071
FMO2-HF: Nuclear repulsion	2202237.53986
FMO2-HF: Total energy	-82141.93621
FMO2-MP2: Total energy	-82382.416168

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.
-3.715	-1.295	-0.01	-1.275	-1.134	0.001

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 : 0.005 / q_NPA : -0.023

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	1	MET	0	-0.053	-0.043	3.610	-1.282	1.138	-0.010	-1.275	-1.134	0.001
4	A	2	ARG	1	0.892	0.971	5.798	-0.189	-0.189	0.000	0.000	0.000	0.000
5	A	3	ILE	0	0.018	-0.003	9.378	0.050	0.050	0.000	0.000	0.000	0.000
6	A	4	ILE	0	0.017	0.033	12.212	0.065	0.065	0.000	0.000	0.000	0.000
7	A	5	LEU	0	-0.033	-0.016	15.995	-0.036	-0.036	0.000	0.000	0.000	0.000
8	A	6	LEU	0	0.027	0.012	18.340	0.047	0.047	0.000	0.000	0.000	0.000
9	A	7	GLY	0	0.069	0.013	21.887	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	8	ALA	0	0.011	0.023	24.712	0.012	0.012	0.000	0.000	0.000	0.000
11	A	9	PRO	0	-0.027	-0.026	28.198	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	10	GLY	0	0.035	0.001	29.514	0.011	0.011	0.000	0.000	0.000	0.000
13	A	11	ALA	0	-0.004	0.002	27.266	0.001	0.001	0.000	0.000	0.000	0.000
14	A	12	GLY	0	-0.026	-0.013	27.218	-0.009	-0.009	0.000	0.000	0.000	0.000
15	A	13	LYS	1	0.933	0.970	21.895	0.276	0.276	0.000	0.000	0.000	0.000
16	A	14	GLY	0	-0.023	-0.011	21.688	-0.035	-0.035	0.000	0.000	0.000	0.000
17	A	15	THR	0	0.031	0.006	21.533	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	16	GLN	0	0.047	0.007	18.631	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	17	ALA	0	-0.028	0.010	17.095	-0.067	-0.067	0.000	0.000	0.000	0.000
20	A	18	GLN	0	0.046	0.023	16.574	-0.050	-0.050	0.000	0.000	0.000	0.000
21	A	19	PHE	0	0.023	0.033	15.972	-0.036	-0.036	0.000	0.000	0.000	0.000
22	A	20	ILE	0	-0.005	-0.011	11.797	-0.067	-0.067	0.000	0.000	0.000	0.000
23	A	21	MET	0	-0.065	-0.012	12.562	-0.122	-0.122	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.932	-0.973	13.870	-0.561	-0.561	0.000	0.000	0.000	0.000
25	A	23	LYS	1	0.875	0.950	10.599	1.131	1.131	0.000	0.000	0.000	0.000
26	A	24	PHE	0	-0.053	-0.059	6.841	0.013	0.013	0.000	0.000	0.000	0.000
27	A	25	GLY	0	-0.035	0.001	8.785	-0.283	-0.283	0.000	0.000	0.000	0.000
28	A	26	ILE	0	-0.076	-0.001	8.516	-0.062	-0.062	0.000	0.000	0.000	0.000
29	A	27	PRO	0	0.016	0.011	11.522	0.124	0.124	0.000	0.000	0.000	0.000
30	A	28	GLN	0	0.047	0.011	14.860	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	29	ILE	0	-0.002	0.000	15.723	0.050	0.050	0.000	0.000	0.000	0.000
32	A	30	SER	0	0.036	0.039	19.184	0.017	0.017	0.000	0.000	0.000	0.000
33	A	31	THR	0	0.055	0.011	22.339	0.022	0.022	0.000	0.000	0.000	0.000
34	A	32	GLY	0	0.002	0.001	24.037	0.018	0.018	0.000	0.000	0.000	0.000
35	A	33	ASP	-1	-0.824	-0.906	24.530	-0.200	-0.200	0.000	0.000	0.000	0.000
36	A	34	MET	0	-0.051	-0.016	22.057	0.005	0.005	0.000	0.000	0.000	0.000
37	A	35	LEU	0	0.025	0.017	24.592	0.014	0.014	0.000	0.000	0.000	0.000
38	A	36	ARG	1	0.861	0.904	27.799	0.169	0.169	0.000	0.000	0.000	0.000
39	A	37	ALA	0	-0.020	-0.017	26.402	0.011	0.011	0.000	0.000	0.000	0.000
40	A	38	ALA	0	0.045	0.038	27.216	0.008	0.008	0.000	0.000	0.000	0.000
41	A	39	ILE	0	-0.002	0.000	28.828	0.011	0.011	0.000	0.000	0.000	0.000
42	A	40	LYS	1	0.888	0.937	31.991	0.109	0.109	0.000	0.000	0.000	0.000
43	A	41	ALA	0	-0.012	0.012	29.372	0.003	0.003	0.000	0.000	0.000	0.000
44	A	42	GLY	0	-0.024	0.007	31.334	0.006	0.006	0.000	0.000	0.000	0.000
45	A	43	THR	0	0.066	0.026	27.261	0.011	0.011	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.878	-0.944	29.467	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	45	LEU	0	0.065	0.015	25.747	0.003	0.003	0.000	0.000	0.000	0.000
48	A	46	GLY	0	0.021	0.009	29.718	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	47	LYS	1	0.858	0.925	31.378	0.031	0.031	0.000	0.000	0.000	0.000
50	A	48	GLN	0	0.008	-0.001	31.463	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	49	ALA	0	0.041	0.033	31.491	0.001	0.001	0.000	0.000	0.000	0.000
52	A	50	LYS	1	0.850	0.924	33.574	0.053	0.053	0.000	0.000	0.000	0.000
53	A	51	ALA	0	-0.006	-0.007	36.288	0.001	0.001	0.000	0.000	0.000	0.000
54	A	52	VAL	0	0.006	0.014	35.661	0.002	0.002	0.000	0.000	0.000	0.000
55	A	53	ILE	0	-0.023	-0.032	34.104	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	54	ASP	-1	-0.897	-0.924	38.372	-0.046	-0.046	0.000	0.000	0.000	0.000
57	A	55	ALA	0	-0.066	-0.029	41.461	0.001	0.001	0.000	0.000	0.000	0.000
58	A	56	GLY	0	-0.028	-0.009	41.554	0.002	0.002	0.000	0.000	0.000	0.000
59	A	57	GLN	0	-0.064	-0.029	39.815	0.002	0.002	0.000	0.000	0.000	0.000
60	A	58	LEU	0	0.002	-0.015	35.773	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	59	VAL	0	-0.042	-0.019	30.813	0.005	0.005	0.000	0.000	0.000	0.000
62	A	60	SER	0	0.010	0.020	31.811	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.836	-0.946	27.294	-0.040	-0.040	0.000	0.000	0.000	0.000
64	A	62	ASP	-1	-0.928	-0.960	26.776	0.007	0.007	0.000	0.000	0.000	0.000
65	A	63	ILE	0	0.031	0.012	26.645	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	64	ILE	0	-0.067	-0.033	24.273	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	65	LEU	0	0.011	-0.014	21.118	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	66	GLY	0	0.034	0.024	21.269	0.007	0.007	0.000	0.000	0.000	0.000
69	A	67	LEU	0	0.061	0.025	22.075	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	68	ILE	0	0.037	0.019	17.937	-0.026	-0.026	0.000	0.000	0.000	0.000
71	A	69	LYS	1	0.950	0.966	17.883	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.989	-1.000	18.241	-0.067	-0.067	0.000	0.000	0.000	0.000
73	A	71	ARG	1	0.815	0.917	17.180	0.344	0.344	0.000	0.000	0.000	0.000
74	A	72	ILE	0	-0.029	-0.051	13.535	-0.055	-0.055	0.000	0.000	0.000	0.000
75	A	73	ALA	0	-0.035	0.005	13.956	-0.017	-0.017	0.000	0.000	0.000	0.000
76	A	74	GLN	0	-0.053	-0.015	16.215	0.034	0.034	0.000	0.000	0.000	0.000
77	A	75	ALA	0	0.036	-0.001	13.498	-0.035	-0.035	0.000	0.000	0.000	0.000
78	A	76	ASP	-1	-0.874	-0.939	12.088	-0.574	-0.574	0.000	0.000	0.000	0.000
79	A	77	CYS	0	-0.067	-0.020	11.445	-0.118	-0.118	0.000	0.000	0.000	0.000
80	A	78	GLU	-1	-0.946	-0.942	6.583	-1.151	-1.151	0.000	0.000	0.000	0.000
81	A	79	LYS	1	0.968	0.974	4.947	1.596	1.596	0.000	0.000	0.000	0.000
82	A	80	GLY	0	-0.025	0.000	6.062	-0.568	-0.568	0.000	0.000	0.000	0.000
83	A	81	PHE	0	0.017	-0.039	8.511	0.215	0.215	0.000	0.000	0.000	0.000
84	A	82	LEU	0	0.052	0.031	11.285	-0.043	-0.043	0.000	0.000	0.000	0.000
85	A	83	LEU	0	-0.041	-0.026	13.976	0.075	0.075	0.000	0.000	0.000	0.000
86	A	84	ASP	-1	-0.881	-0.950	16.971	-0.292	-0.292	0.000	0.000	0.000	0.000
87	A	85	GLY	0	-0.046	-0.019	20.013	0.034	0.034	0.000	0.000	0.000	0.000
88	A	86	PHE	0	-0.049	-0.032	20.176	0.032	0.032	0.000	0.000	0.000	0.000
89	A	87	PRO	0	0.062	0.029	19.657	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.933	0.951	22.619	0.118	0.118	0.000	0.000	0.000	0.000
91	A	89	THR	0	0.006	0.003	25.953	0.006	0.006	0.000	0.000	0.000	0.000
92	A	90	ILE	0	0.069	0.028	25.446	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	91	PRO	0	0.060	0.027	25.295	0.007	0.007	0.000	0.000	0.000	0.000
94	A	92	GLN	0	0.043	0.041	23.842	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	93	ALA	0	-0.011	-0.006	21.308	0.001	0.001	0.000	0.000	0.000	0.000
96	A	94	ASP	-1	-0.886	-0.959	20.838	0.057	0.057	0.000	0.000	0.000	0.000
97	A	95	GLY	0	0.041	0.018	21.839	0.029	0.029	0.000	0.000	0.000	0.000
98	A	96	LEU	0	-0.053	-0.031	17.817	0.014	0.014	0.000	0.000	0.000	0.000
99	A	97	LYS	1	0.956	0.996	17.148	-0.081	-0.081	0.000	0.000	0.000	0.000
100	A	98	GLU	-1	-0.970	-0.981	18.015	0.174	0.174	0.000	0.000	0.000	0.000
101	A	99	MET	0	-0.093	-0.026	18.967	-0.004	-0.004	0.000	0.000	0.000	0.000
102	A	100	GLY	0	-0.031	-0.015	15.703	0.004	0.004	0.000	0.000	0.000	0.000
103	A	101	ILE	0	-0.083	-0.037	13.716	0.076	0.076	0.000	0.000	0.000	0.000
104	A	102	ASN	0	-0.018	-0.028	11.884	-0.164	-0.164	0.000	0.000	0.000	0.000
105	A	103	VAL	0	-0.024	-0.005	11.155	0.100	0.100	0.000	0.000	0.000	0.000
106	A	104	ASP	-1	-0.747	-0.854	7.449	-0.603	-0.603	0.000	0.000	0.000	0.000
107	A	105	TYR	0	-0.006	-0.008	7.452	-0.148	-0.148	0.000	0.000	0.000	0.000
108	A	106	VAL	0	0.007	-0.004	12.370	0.040	0.040	0.000	0.000	0.000	0.000
109	A	107	ILE	0	0.022	0.013	13.627	0.006	0.006	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-0.865	-0.957	17.358	-0.209	-0.209	0.000	0.000	0.000	0.000
111	A	109	PHE	0	-0.037	-0.019	21.142	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	110	ASP	-1	-0.920	-0.969	22.937	-0.183	-0.183	0.000	0.000	0.000	0.000
113	A	111	VAL	0	-0.037	-0.024	26.438	-0.007	-0.007	0.000	0.000	0.000	0.000
114	A	112	ALA	0	0.081	0.032	29.441	0.008	0.008	0.000	0.000	0.000	0.000
115	A	113	ASP	-1	-0.790	-0.873	32.844	-0.143	-0.143	0.000	0.000	0.000	0.000
116	A	114	ASP	-1	-0.921	-0.976	34.869	-0.124	-0.124	0.000	0.000	0.000	0.000
117	A	115	VAL	0	0.007	0.012	32.838	0.002	0.002	0.000	0.000	0.000	0.000
118	A	116	ILE	0	-0.027	-0.013	30.759	0.000	0.000	0.000	0.000	0.000	0.000
119	A	117	VAL	0	0.034	0.013	34.467	0.002	0.002	0.000	0.000	0.000	0.000
120	A	118	GLU	-1	-0.911	-0.956	37.611	-0.132	-0.132	0.000	0.000	0.000	0.000
121	A	119	ARG	1	0.884	0.960	30.408	0.199	0.199	0.000	0.000	0.000	0.000
122	A	120	MET	0	-0.072	-0.023	33.044	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.071	0.044	37.500	0.004	0.004	0.000	0.000	0.000	0.000
124	A	122	GLY	0	0.012	-0.002	39.598	0.007	0.007	0.000	0.000	0.000	0.000
125	A	123	ARG	1	0.860	0.938	33.247	0.153	0.153	0.000	0.000	0.000	0.000
126	A	124	ARG	1	0.814	0.906	40.048	0.113	0.113	0.000	0.000	0.000	0.000
127	A	125	ALA	0	0.012	-0.006	41.363	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	126	HIS	1	0.888	0.925	43.412	0.090	0.090	0.000	0.000	0.000	0.000
129	A	127	LEU	0	0.035	-0.006	45.144	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	128	PRO	0	-0.003	0.005	46.544	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	129	SER	0	-0.025	0.000	44.126	0.002	0.002	0.000	0.000	0.000	0.000
132	A	130	GLY	0	-0.023	0.000	42.105	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	131	ARG	1	0.822	0.907	40.527	0.090	0.090	0.000	0.000	0.000	0.000
134	A	132	THR	0	-0.001	-0.016	36.806	0.006	0.006	0.000	0.000	0.000	0.000
135	A	133	TYR	0	0.033	-0.004	39.801	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	134	HIS	0	0.004	0.024	37.233	0.000	0.000	0.000	0.000	0.000	0.000
137	A	135	VAL	0	-0.008	0.000	39.321	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	136	VAL	0	-0.010	0.002	37.224	0.002	0.002	0.000	0.000	0.000	0.000
139	A	137	TYR	0	-0.039	-0.045	34.101	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	138	ASN	0	-0.074	-0.039	35.895	0.000	0.000	0.000	0.000	0.000	0.000
141	A	139	PRO	0	0.026	0.035	38.153	0.003	0.003	0.000	0.000	0.000	0.000
142	A	140	PRO	0	0.041	0.033	41.912	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	141	LYS	1	0.871	0.922	43.099	0.113	0.113	0.000	0.000	0.000	0.000
144	A	142	VAL	0	0.001	-0.002	46.739	0.003	0.003	0.000	0.000	0.000	0.000
145	A	143	GLU	-1	-0.913	-0.955	47.778	-0.093	-0.093	0.000	0.000	0.000	0.000
146	A	144	GLY	0	-0.016	-0.006	48.121	0.004	0.004	0.000	0.000	0.000	0.000
147	A	145	LYS	1	0.891	0.954	49.439	0.074	0.074	0.000	0.000	0.000	0.000
148	A	146	ASP	-1	-0.756	-0.817	46.241	-0.098	-0.098	0.000	0.000	0.000	0.000
149	A	147	ASP	-1	-0.816	-0.921	44.731	-0.101	-0.101	0.000	0.000	0.000	0.000
150	A	148	VAL	0	-0.103	-0.048	45.305	0.001	0.001	0.000	0.000	0.000	0.000
151	A	149	THR	0	-0.021	-0.051	48.324	0.003	0.003	0.000	0.000	0.000	0.000
152	A	150	GLY	0	0.018	0.028	50.785	0.003	0.003	0.000	0.000	0.000	0.000
153	A	151	GLU	-1	-0.879	-0.928	51.239	-0.072	-0.072	0.000	0.000	0.000	0.000
154	A	152	ASP	-1	-0.838	-0.943	50.739	-0.077	-0.077	0.000	0.000	0.000	0.000
155	A	153	LEU	0	-0.099	-0.020	45.113	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	154	VAL	0	-0.037	-0.021	45.878	0.003	0.003	0.000	0.000	0.000	0.000
157	A	155	ILE	0	-0.017	-0.016	43.696	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	156	ARG	1	0.948	0.977	40.231	0.111	0.111	0.000	0.000	0.000	0.000
159	A	157	GLU	-1	-0.824	-0.927	43.688	-0.082	-0.082	0.000	0.000	0.000	0.000
160	A	158	ASP	-1	-0.919	-0.975	39.523	-0.101	-0.101	0.000	0.000	0.000	0.000
161	A	159	ASP	-1	-0.873	-0.943	38.617	-0.131	-0.131	0.000	0.000	0.000	0.000
162	A	160	LYS	1	0.911	0.958	40.378	0.081	0.081	0.000	0.000	0.000	0.000
163	A	161	GLU	-1	-0.830	-0.911	41.590	-0.097	-0.097	0.000	0.000	0.000	0.000
164	A	162	GLU	-1	-0.928	-0.951	41.746	-0.079	-0.079	0.000	0.000	0.000	0.000
165	A	163	THR	0	0.015	0.016	40.233	0.001	0.001	0.000	0.000	0.000	0.000
166	A	164	VAL	0	-0.039	-0.026	36.211	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	165	ARG	1	0.908	0.928	37.458	0.104	0.104	0.000	0.000	0.000	0.000
168	A	166	ALA	0	-0.020	0.002	38.626	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	167	ARG	1	0.867	0.938	34.149	0.123	0.123	0.000	0.000	0.000	0.000
170	A	168	LEU	0	-0.009	-0.017	33.196	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	169	ASN	0	0.059	0.032	34.043	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	170	VAL	0	-0.004	0.031	33.531	0.003	0.003	0.000	0.000	0.000	0.000
173	A	171	TYR	0	0.044	0.027	26.247	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	172	HIS	0	-0.007	-0.012	30.373	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	173	THR	0	-0.062	-0.048	31.483	0.004	0.004	0.000	0.000	0.000	0.000
176	A	174	GLN	0	-0.070	-0.039	29.411	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	175	THR	0	-0.002	-0.021	25.644	0.000	0.000	0.000	0.000	0.000	0.000
178	A	176	ALA	0	0.043	0.030	27.033	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	177	PRO	0	0.034	0.012	27.983	0.000	0.000	0.000	0.000	0.000	0.000
180	A	178	LEU	0	0.014	0.011	23.516	0.009	0.009	0.000	0.000	0.000	0.000
181	A	179	ILE	0	0.000	0.005	23.190	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	180	GLU	-1	-0.950	-0.972	23.612	-0.087	-0.087	0.000	0.000	0.000	0.000
183	A	181	TYR	0	-0.056	-0.037	20.153	0.006	0.006	0.000	0.000	0.000	0.000
184	A	182	TYR	0	0.047	-0.005	17.735	0.008	0.008	0.000	0.000	0.000	0.000
185	A	183	GLY	0	0.035	0.030	19.304	-0.016	-0.016	0.000	0.000	0.000	0.000
186	A	184	LYS	1	0.885	0.936	21.424	0.047	0.047	0.000	0.000	0.000	0.000
187	A	185	GLU	-1	-0.922	-0.976	17.336	0.069	0.069	0.000	0.000	0.000	0.000
188	A	186	ALA	0	-0.035	-0.022	16.413	0.011	0.011	0.000	0.000	0.000	0.000
189	A	187	ALA	0	-0.026	0.004	17.292	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	188	ALA	0	-0.080	-0.032	18.989	0.007	0.007	0.000	0.000	0.000	0.000
191	A	189	GLY	0	-0.019	-0.023	15.096	0.046	0.046	0.000	0.000	0.000	0.000
192	A	190	LYS	1	0.851	0.948	13.344	-0.090	-0.090	0.000	0.000	0.000	0.000
193	A	191	THR	0	-0.009	-0.007	12.546	0.018	0.018	0.000	0.000	0.000	0.000
194	A	192	GLN	0	0.012	0.013	11.131	-0.082	-0.082	0.000	0.000	0.000	0.000
195	A	193	TYR	0	0.003	0.010	13.720	-0.035	-0.035	0.000	0.000	0.000	0.000
196	A	194	LEU	0	-0.042	-0.020	13.263	-0.009	-0.009	0.000	0.000	0.000	0.000
197	A	195	LYS	1	0.918	0.971	17.754	0.240	0.240	0.000	0.000	0.000	0.000
198	A	196	PHE	0	-0.014	-0.007	16.263	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	197	ASP	-1	-0.790	-0.889	21.966	-0.233	-0.233	0.000	0.000	0.000	0.000
200	A	198	GLY	0	0.016	0.000	24.994	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	199	THR	0	-0.120	-0.079	25.870	0.013	0.013	0.000	0.000	0.000	0.000
202	A	200	LYS	1	0.932	0.985	24.510	0.317	0.317	0.000	0.000	0.000	0.000
203	A	201	GLN	0	0.070	0.045	26.804	-0.020	-0.020	0.000	0.000	0.000	0.000
204	A	202	VAL	0	0.093	0.039	22.536	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	203	SER	0	-0.027	0.029	22.376	-0.040	-0.040	0.000	0.000	0.000	0.000
206	A	204	GLU	-1	-0.917	-0.971	22.006	-0.312	-0.312	0.000	0.000	0.000	0.000
207	A	205	VAL	0	-0.018	-0.006	20.546	-0.033	-0.033	0.000	0.000	0.000	0.000
208	A	206	SER	0	-0.037	-0.092	18.341	-0.037	-0.037	0.000	0.000	0.000	0.000
209	A	207	ALA	0	-0.032	-0.003	17.203	-0.081	-0.081	0.000	0.000	0.000	0.000
210	A	208	ASP	-1	-0.925	-0.965	16.685	-0.524	-0.524	0.000	0.000	0.000	0.000
211	A	209	ILE	0	-0.028	-0.011	14.283	-0.067	-0.067	0.000	0.000	0.000	0.000
212	A	210	ALA	0	-0.009	-0.013	12.610	-0.147	-0.147	0.000	0.000	0.000	0.000
213	A	211	LYS	1	0.876	0.951	11.875	0.375	0.375	0.000	0.000	0.000	0.000
214	A	212	ALA	0	-0.005	-0.002	12.560	-0.058	-0.058	0.000	0.000	0.000	0.000
215	A	213	LEU	0	-0.060	0.004	8.823	-0.081	-0.081	0.000	0.000	0.000	0.000
216	A	214	ALA	0	-0.025	-0.020	5.378	-0.266	-0.266	0.000	0.000	0.000	0.000

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