FMO DATABASE

FMODB ID: YV942

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	OptHSide
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	-2284272.926038
FMO2-HF: Nuclear repulsion	2202129.188388
FMO2-HF: Total energy	-82143.73765
FMO2-MP2: Total energy	-82384.066717

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.
-2.766	0.442	-0.015	-1.676	-1.517	0.006

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 : 0.008 / 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	1	MET	0	-0.024	-0.034	3.803	-1.328	1.880	-0.015	-1.676	-1.517	0.006
4	A	2	ARG	1	0.881	0.960	6.256	-2.535	-2.535	0.000	0.000	0.000	0.000
5	A	3	ILE	0	0.000	-0.008	9.602	-0.010	-0.010	0.000	0.000	0.000	0.000
6	A	4	ILE	0	0.005	0.028	12.588	0.039	0.039	0.000	0.000	0.000	0.000
7	A	5	LEU	0	-0.022	-0.012	16.159	-0.057	-0.057	0.000	0.000	0.000	0.000
8	A	6	LEU	0	0.023	0.013	18.705	0.041	0.041	0.000	0.000	0.000	0.000
9	A	7	GLY	0	0.073	0.012	21.998	-0.040	-0.040	0.000	0.000	0.000	0.000
10	A	8	ALA	0	0.006	0.021	24.941	0.016	0.016	0.000	0.000	0.000	0.000
11	A	9	PRO	0	-0.025	-0.017	28.534	-0.015	-0.015	0.000	0.000	0.000	0.000
12	A	10	GLY	0	0.044	0.000	29.832	0.008	0.008	0.000	0.000	0.000	0.000
13	A	11	ALA	0	-0.020	-0.004	27.511	-0.004	-0.004	0.000	0.000	0.000	0.000
14	A	12	GLY	0	-0.026	-0.014	27.450	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	13	LYS	1	0.910	0.959	21.998	0.191	0.191	0.000	0.000	0.000	0.000
16	A	14	GLY	0	-0.007	-0.005	21.916	-0.034	-0.034	0.000	0.000	0.000	0.000
17	A	15	THR	0	0.024	0.001	21.705	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	16	GLN	0	0.039	-0.002	18.735	-0.077	-0.077	0.000	0.000	0.000	0.000
19	A	17	ALA	0	-0.032	0.007	17.313	-0.068	-0.068	0.000	0.000	0.000	0.000
20	A	18	GLN	0	-0.024	-0.011	16.740	-0.030	-0.030	0.000	0.000	0.000	0.000
21	A	19	PHE	0	0.048	0.032	15.629	-0.061	-0.061	0.000	0.000	0.000	0.000
22	A	20	ILE	0	-0.001	-0.010	11.910	-0.104	-0.104	0.000	0.000	0.000	0.000
23	A	21	MET	0	-0.051	-0.008	12.620	-0.148	-0.148	0.000	0.000	0.000	0.000
24	A	22	GLU	-1	-0.913	-0.948	13.802	-0.651	-0.651	0.000	0.000	0.000	0.000
25	A	23	LYS	1	0.885	0.958	10.723	1.410	1.410	0.000	0.000	0.000	0.000
26	A	24	PHE	0	-0.016	-0.037	7.056	-0.123	-0.123	0.000	0.000	0.000	0.000
27	A	25	GLY	0	-0.009	0.010	8.743	-0.409	-0.409	0.000	0.000	0.000	0.000
28	A	26	ILE	0	-0.067	-0.007	8.616	-0.049	-0.049	0.000	0.000	0.000	0.000
29	A	27	PRO	0	0.030	0.019	11.678	0.088	0.088	0.000	0.000	0.000	0.000
30	A	28	GLN	0	0.013	-0.007	15.137	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	29	ILE	0	0.004	0.002	15.895	0.036	0.036	0.000	0.000	0.000	0.000
32	A	30	SER	0	0.018	0.019	19.541	0.023	0.023	0.000	0.000	0.000	0.000
33	A	31	THR	0	0.070	0.029	22.437	0.017	0.017	0.000	0.000	0.000	0.000
34	A	32	GLY	0	0.014	0.007	24.395	0.014	0.014	0.000	0.000	0.000	0.000
35	A	33	ASP	-1	-0.815	-0.903	24.982	-0.132	-0.132	0.000	0.000	0.000	0.000
36	A	34	MET	0	-0.054	-0.014	22.324	0.006	0.006	0.000	0.000	0.000	0.000
37	A	35	LEU	0	0.025	0.015	24.807	0.011	0.011	0.000	0.000	0.000	0.000
38	A	36	ARG	1	0.854	0.908	27.977	0.102	0.102	0.000	0.000	0.000	0.000
39	A	37	ALA	0	-0.023	-0.019	26.584	0.005	0.005	0.000	0.000	0.000	0.000
40	A	38	ALA	0	0.053	0.037	27.226	0.004	0.004	0.000	0.000	0.000	0.000
41	A	39	ILE	0	-0.011	-0.005	28.981	0.006	0.006	0.000	0.000	0.000	0.000
42	A	40	LYS	1	0.897	0.942	32.194	0.065	0.065	0.000	0.000	0.000	0.000
43	A	41	ALA	0	-0.008	0.016	29.627	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	42	GLY	0	-0.004	0.016	31.613	0.005	0.005	0.000	0.000	0.000	0.000
45	A	43	THR	0	0.057	0.025	27.315	0.008	0.008	0.000	0.000	0.000	0.000
46	A	44	GLU	-1	-0.849	-0.917	29.682	0.059	0.059	0.000	0.000	0.000	0.000
47	A	45	LEU	0	0.065	0.024	25.629	0.000	0.000	0.000	0.000	0.000	0.000
48	A	46	GLY	0	0.012	0.005	29.769	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	47	LYS	1	0.822	0.899	31.411	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	48	GLN	0	-0.007	-0.020	31.879	0.001	0.001	0.000	0.000	0.000	0.000
51	A	49	ALA	0	0.037	0.028	31.367	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	50	LYS	1	0.783	0.869	33.498	0.000	0.000	0.000	0.000	0.000	0.000
53	A	51	ALA	0	-0.016	-0.011	36.314	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	52	VAL	0	-0.007	0.005	35.355	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	53	ILE	0	-0.010	-0.028	33.989	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	54	ASP	-1	-0.828	-0.865	38.281	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	55	ALA	0	-0.055	-0.024	41.263	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	56	GLY	0	-0.025	-0.008	41.434	0.001	0.001	0.000	0.000	0.000	0.000
59	A	57	GLN	0	-0.071	-0.030	39.325	0.005	0.005	0.000	0.000	0.000	0.000
60	A	58	LEU	0	0.003	-0.014	35.502	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	59	VAL	0	-0.044	-0.022	30.610	0.005	0.005	0.000	0.000	0.000	0.000
62	A	60	SER	0	-0.016	-0.018	31.244	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	61	ASP	-1	-0.773	-0.901	26.491	0.077	0.077	0.000	0.000	0.000	0.000
64	A	62	ASP	-1	-0.887	-0.915	26.175	0.121	0.121	0.000	0.000	0.000	0.000
65	A	63	ILE	0	0.016	0.005	26.292	0.006	0.006	0.000	0.000	0.000	0.000
66	A	64	ILE	0	-0.049	-0.023	23.793	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	65	LEU	0	0.021	-0.011	20.651	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	66	GLY	0	0.042	0.031	21.011	0.030	0.030	0.000	0.000	0.000	0.000
69	A	67	LEU	0	0.055	0.023	22.126	0.002	0.002	0.000	0.000	0.000	0.000
70	A	68	ILE	0	0.035	0.018	17.493	-0.020	-0.020	0.000	0.000	0.000	0.000
71	A	69	LYS	1	0.956	0.968	17.903	-0.280	-0.280	0.000	0.000	0.000	0.000
72	A	70	GLU	-1	-0.964	-0.986	18.291	0.077	0.077	0.000	0.000	0.000	0.000
73	A	71	ARG	1	0.727	0.836	16.839	0.184	0.184	0.000	0.000	0.000	0.000
74	A	72	ILE	0	-0.022	-0.041	13.536	-0.064	-0.064	0.000	0.000	0.000	0.000
75	A	73	ALA	0	-0.022	0.009	14.006	0.021	0.021	0.000	0.000	0.000	0.000
76	A	74	GLN	0	-0.060	-0.020	16.307	0.003	0.003	0.000	0.000	0.000	0.000
77	A	75	ALA	0	0.044	0.004	13.626	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	76	ASP	-1	-0.794	-0.868	12.350	-0.419	-0.419	0.000	0.000	0.000	0.000
79	A	77	CYS	0	-0.061	-0.020	11.824	-0.144	-0.144	0.000	0.000	0.000	0.000
80	A	78	GLU	-1	-0.943	-0.940	6.714	-1.059	-1.059	0.000	0.000	0.000	0.000
81	A	79	LYS	1	0.881	0.934	5.259	2.580	2.580	0.000	0.000	0.000	0.000
82	A	80	GLY	0	-0.017	0.002	6.348	-0.134	-0.134	0.000	0.000	0.000	0.000
83	A	81	PHE	0	0.015	-0.034	8.730	0.035	0.035	0.000	0.000	0.000	0.000
84	A	82	LEU	0	0.034	0.022	11.693	0.006	0.006	0.000	0.000	0.000	0.000
85	A	83	LEU	0	-0.040	-0.028	14.358	0.040	0.040	0.000	0.000	0.000	0.000
86	A	84	ASP	-1	-0.846	-0.922	17.420	-0.218	-0.218	0.000	0.000	0.000	0.000
87	A	85	GLY	0	-0.049	-0.026	20.420	0.028	0.028	0.000	0.000	0.000	0.000
88	A	86	PHE	0	-0.039	-0.025	20.076	0.019	0.019	0.000	0.000	0.000	0.000
89	A	87	PRO	0	0.052	0.025	19.402	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	88	ARG	1	0.909	0.940	22.305	0.002	0.002	0.000	0.000	0.000	0.000
91	A	89	THR	0	-0.010	-0.002	25.493	0.000	0.000	0.000	0.000	0.000	0.000
92	A	90	ILE	0	0.061	0.026	24.740	0.008	0.008	0.000	0.000	0.000	0.000
93	A	91	PRO	0	0.068	0.035	24.376	0.019	0.019	0.000	0.000	0.000	0.000
94	A	92	GLN	0	-0.021	-0.018	23.322	0.007	0.007	0.000	0.000	0.000	0.000
95	A	93	ALA	0	-0.015	-0.006	20.450	0.022	0.022	0.000	0.000	0.000	0.000
96	A	94	ASP	-1	-0.848	-0.916	19.931	0.230	0.230	0.000	0.000	0.000	0.000
97	A	95	GLY	0	0.045	0.016	21.019	0.042	0.042	0.000	0.000	0.000	0.000
98	A	96	LEU	0	-0.055	-0.028	16.868	0.029	0.029	0.000	0.000	0.000	0.000
99	A	97	LYS	1	0.901	0.959	16.348	-0.251	-0.251	0.000	0.000	0.000	0.000
100	A	98	GLU	-1	-0.976	-0.979	17.297	0.360	0.360	0.000	0.000	0.000	0.000
101	A	99	MET	0	-0.099	-0.029	18.284	-0.019	-0.019	0.000	0.000	0.000	0.000
102	A	100	GLY	0	-0.036	-0.017	15.050	0.018	0.018	0.000	0.000	0.000	0.000
103	A	101	ILE	0	-0.073	-0.032	12.879	0.181	0.181	0.000	0.000	0.000	0.000
104	A	102	ASN	0	-0.021	-0.025	11.246	-0.250	-0.250	0.000	0.000	0.000	0.000
105	A	103	VAL	0	-0.024	-0.005	10.244	0.257	0.257	0.000	0.000	0.000	0.000
106	A	104	ASP	-1	-0.771	-0.861	6.670	1.159	1.159	0.000	0.000	0.000	0.000
107	A	105	TYR	0	0.014	-0.004	7.013	-0.277	-0.277	0.000	0.000	0.000	0.000
108	A	106	VAL	0	-0.008	-0.010	11.526	0.065	0.065	0.000	0.000	0.000	0.000
109	A	107	ILE	0	0.023	0.017	13.550	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	108	GLU	-1	-0.805	-0.879	17.033	-0.136	-0.136	0.000	0.000	0.000	0.000
111	A	109	PHE	0	-0.015	-0.014	20.851	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	110	ASP	-1	-0.857	-0.925	23.044	-0.145	-0.145	0.000	0.000	0.000	0.000
113	A	111	VAL	0	-0.027	-0.014	26.323	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	112	ALA	0	0.055	0.023	29.529	0.011	0.011	0.000	0.000	0.000	0.000
115	A	113	ASP	-1	-0.759	-0.871	32.743	-0.111	-0.111	0.000	0.000	0.000	0.000
116	A	114	ASP	-1	-0.862	-0.934	34.889	-0.105	-0.105	0.000	0.000	0.000	0.000
117	A	115	VAL	0	0.005	0.005	33.097	0.000	0.000	0.000	0.000	0.000	0.000
118	A	116	ILE	0	-0.017	-0.002	30.938	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	117	VAL	0	0.019	0.006	34.745	0.001	0.001	0.000	0.000	0.000	0.000
120	A	118	GLU	-1	-0.922	-0.959	37.715	-0.133	-0.133	0.000	0.000	0.000	0.000
121	A	119	ARG	1	0.927	0.978	30.282	0.194	0.194	0.000	0.000	0.000	0.000
122	A	120	MET	0	-0.054	-0.014	33.295	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	121	ALA	0	0.068	0.049	37.747	0.004	0.004	0.000	0.000	0.000	0.000
124	A	122	GLY	0	0.005	0.004	39.806	0.006	0.006	0.000	0.000	0.000	0.000
125	A	123	ARG	1	0.843	0.917	33.483	0.130	0.130	0.000	0.000	0.000	0.000
126	A	124	ARG	1	0.809	0.891	40.253	0.106	0.106	0.000	0.000	0.000	0.000
127	A	125	ALA	0	0.009	-0.003	41.556	-0.006	-0.006	0.000	0.000	0.000	0.000
128	A	126	HIS	1	0.864	0.921	43.610	0.081	0.081	0.000	0.000	0.000	0.000
129	A	127	LEU	0	0.035	0.000	45.346	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	128	PRO	0	-0.002	0.008	46.776	0.000	0.000	0.000	0.000	0.000	0.000
131	A	129	SER	0	-0.006	-0.001	44.554	0.001	0.001	0.000	0.000	0.000	0.000
132	A	130	GLY	0	-0.022	0.002	42.318	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	131	ARG	1	0.821	0.906	40.723	0.085	0.085	0.000	0.000	0.000	0.000
134	A	132	THR	0	-0.009	-0.015	37.787	0.004	0.004	0.000	0.000	0.000	0.000
135	A	133	TYR	0	0.003	-0.038	39.869	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	134	HIS	0	-0.006	0.015	37.398	0.001	0.001	0.000	0.000	0.000	0.000
137	A	135	VAL	0	-0.009	-0.002	39.467	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	136	VAL	0	-0.005	0.004	37.617	0.001	0.001	0.000	0.000	0.000	0.000
139	A	137	TYR	0	-0.020	-0.030	34.210	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	138	ASN	0	-0.062	-0.034	35.951	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	139	PRO	0	0.041	0.052	38.222	0.005	0.005	0.000	0.000	0.000	0.000
142	A	140	PRO	0	0.020	0.016	41.987	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	141	LYS	1	0.765	0.852	42.746	0.120	0.120	0.000	0.000	0.000	0.000
144	A	142	VAL	0	0.008	0.000	46.773	0.003	0.003	0.000	0.000	0.000	0.000
145	A	143	GLU	-1	-0.899	-0.946	47.706	-0.094	-0.094	0.000	0.000	0.000	0.000
146	A	144	GLY	0	-0.012	-0.006	48.253	0.004	0.004	0.000	0.000	0.000	0.000
147	A	145	LYS	1	0.850	0.912	49.542	0.072	0.072	0.000	0.000	0.000	0.000
148	A	146	ASP	-1	-0.726	-0.820	46.299	-0.094	-0.094	0.000	0.000	0.000	0.000
149	A	147	ASP	-1	-0.777	-0.885	44.787	-0.105	-0.105	0.000	0.000	0.000	0.000
150	A	148	VAL	0	-0.093	-0.042	45.296	0.000	0.000	0.000	0.000	0.000	0.000
151	A	149	THR	0	-0.038	-0.048	48.402	0.003	0.003	0.000	0.000	0.000	0.000
152	A	150	GLY	0	0.009	0.020	50.887	0.003	0.003	0.000	0.000	0.000	0.000
153	A	151	GLU	-1	-0.855	-0.912	51.339	-0.065	-0.065	0.000	0.000	0.000	0.000
154	A	152	ASP	-1	-0.825	-0.903	50.883	-0.071	-0.071	0.000	0.000	0.000	0.000
155	A	153	LEU	0	-0.080	-0.021	45.388	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	154	VAL	0	-0.022	-0.014	46.096	0.003	0.003	0.000	0.000	0.000	0.000
157	A	155	ILE	0	0.006	-0.006	43.841	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	156	ARG	1	0.958	0.982	40.335	0.093	0.093	0.000	0.000	0.000	0.000
159	A	157	GLU	-1	-0.721	-0.854	43.982	-0.066	-0.066	0.000	0.000	0.000	0.000
160	A	158	ASP	-1	-0.914	-0.952	39.855	-0.076	-0.076	0.000	0.000	0.000	0.000
161	A	159	ASP	-1	-0.827	-0.916	38.530	-0.112	-0.112	0.000	0.000	0.000	0.000
162	A	160	LYS	1	0.803	0.894	40.679	0.064	0.064	0.000	0.000	0.000	0.000
163	A	161	GLU	-1	-0.804	-0.889	41.910	-0.083	-0.083	0.000	0.000	0.000	0.000
164	A	162	GLU	-1	-0.921	-0.946	42.101	-0.055	-0.055	0.000	0.000	0.000	0.000
165	A	163	THR	0	-0.005	-0.012	40.938	0.003	0.003	0.000	0.000	0.000	0.000
166	A	164	VAL	0	-0.053	-0.026	36.591	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	165	ARG	1	0.841	0.870	37.795	0.088	0.088	0.000	0.000	0.000	0.000
168	A	166	ALA	0	-0.031	0.000	38.691	0.001	0.001	0.000	0.000	0.000	0.000
169	A	167	ARG	1	0.838	0.906	34.575	0.091	0.091	0.000	0.000	0.000	0.000
170	A	168	LEU	0	-0.011	-0.009	33.100	0.001	0.001	0.000	0.000	0.000	0.000
171	A	169	ASN	0	0.035	0.023	33.944	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	170	VAL	0	-0.010	0.016	33.849	0.006	0.006	0.000	0.000	0.000	0.000
173	A	171	TYR	0	0.046	0.032	26.271	0.004	0.004	0.000	0.000	0.000	0.000
174	A	172	HIS	0	0.012	0.005	30.077	0.007	0.007	0.000	0.000	0.000	0.000
175	A	173	THR	0	-0.053	-0.038	30.861	0.007	0.007	0.000	0.000	0.000	0.000
176	A	174	GLN	0	-0.071	-0.037	28.730	0.002	0.002	0.000	0.000	0.000	0.000
177	A	175	THR	0	-0.014	-0.041	25.050	0.008	0.008	0.000	0.000	0.000	0.000
178	A	176	ALA	0	0.049	0.038	26.223	0.005	0.005	0.000	0.000	0.000	0.000
179	A	177	PRO	0	0.025	0.004	27.047	0.002	0.002	0.000	0.000	0.000	0.000
180	A	178	LEU	0	0.015	0.017	22.334	0.016	0.016	0.000	0.000	0.000	0.000
181	A	179	ILE	0	-0.009	0.006	22.241	0.006	0.006	0.000	0.000	0.000	0.000
182	A	180	GLU	-1	-0.869	-0.922	22.717	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	181	TYR	0	-0.093	-0.076	19.417	0.015	0.015	0.000	0.000	0.000	0.000
184	A	182	TYR	0	0.042	-0.012	16.840	0.007	0.007	0.000	0.000	0.000	0.000
185	A	183	GLY	0	0.043	0.036	18.460	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	184	LYS	1	0.828	0.900	20.670	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	185	GLU	-1	-0.866	-0.930	16.525	0.267	0.267	0.000	0.000	0.000	0.000
188	A	186	ALA	0	-0.030	-0.019	15.688	0.014	0.014	0.000	0.000	0.000	0.000
189	A	187	ALA	0	-0.027	0.006	16.668	-0.021	-0.021	0.000	0.000	0.000	0.000
190	A	188	ALA	0	-0.079	-0.033	18.442	-0.004	-0.004	0.000	0.000	0.000	0.000
191	A	189	GLY	0	-0.012	-0.019	14.547	0.055	0.055	0.000	0.000	0.000	0.000
192	A	190	LYS	1	0.823	0.912	12.782	-0.220	-0.220	0.000	0.000	0.000	0.000
193	A	191	THR	0	-0.024	-0.018	11.713	0.057	0.057	0.000	0.000	0.000	0.000
194	A	192	GLN	0	0.019	0.018	9.766	-0.090	-0.090	0.000	0.000	0.000	0.000
195	A	193	TYR	0	-0.020	-0.035	12.931	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	194	LEU	0	-0.045	-0.021	12.986	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	195	LYS	1	0.799	0.878	17.279	0.195	0.195	0.000	0.000	0.000	0.000
198	A	196	PHE	0	-0.015	-0.011	15.897	-0.024	-0.024	0.000	0.000	0.000	0.000
199	A	197	ASP	-1	-0.810	-0.884	21.847	-0.230	-0.230	0.000	0.000	0.000	0.000
200	A	198	GLY	0	0.012	-0.008	24.952	-0.023	-0.023	0.000	0.000	0.000	0.000
201	A	199	THR	0	-0.132	-0.097	25.929	0.012	0.012	0.000	0.000	0.000	0.000
202	A	200	LYS	1	0.906	0.970	23.202	0.368	0.368	0.000	0.000	0.000	0.000
203	A	201	GLN	0	0.041	0.043	26.772	-0.023	-0.023	0.000	0.000	0.000	0.000
204	A	202	VAL	0	0.080	0.029	22.838	-0.024	-0.024	0.000	0.000	0.000	0.000
205	A	203	SER	0	-0.024	-0.015	22.388	-0.045	-0.045	0.000	0.000	0.000	0.000
206	A	204	GLU	-1	-0.880	-0.947	21.949	-0.355	-0.355	0.000	0.000	0.000	0.000
207	A	205	VAL	0	-0.036	-0.015	20.489	-0.040	-0.040	0.000	0.000	0.000	0.000
208	A	206	SER	0	0.013	-0.025	18.377	-0.043	-0.043	0.000	0.000	0.000	0.000
209	A	207	ALA	0	-0.041	-0.006	17.190	-0.096	-0.096	0.000	0.000	0.000	0.000
210	A	208	ASP	-1	-0.893	-0.950	16.642	-0.565	-0.565	0.000	0.000	0.000	0.000
211	A	209	ILE	0	-0.015	0.000	14.429	-0.062	-0.062	0.000	0.000	0.000	0.000
212	A	210	ALA	0	-0.002	-0.011	12.559	-0.141	-0.141	0.000	0.000	0.000	0.000
213	A	211	LYS	1	0.877	0.951	11.838	0.417	0.417	0.000	0.000	0.000	0.000
214	A	212	ALA	0	0.002	0.003	12.519	-0.072	-0.072	0.000	0.000	0.000	0.000
215	A	213	LEU	0	-0.059	0.004	8.868	-0.080	-0.080	0.000	0.000	0.000	0.000
216	A	214	ALA	0	-0.026	-0.018	5.323	-0.271	-0.271	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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