FMO DATABASE

FMODB ID: 1NNYZ

Calculation Name: 4R3O-N-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4R3O

Chain ID: N

ChEMBL ID:

UniProt ID: P25786

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2543828.82125
FMO2-HF: Nuclear repulsion	2457710.132738
FMO2-HF: Total energy	-86118.688512
FMO2-MP2: Total energy	-86364.623011

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(N:1:THR)

Summations of interaction energy for fragment #1(N:1:THR)

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.
-33.636	-33.552	34.14	-15.939	-18.286	-0.1

Interaction energy analysis for fragmet #1(N:1:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.059 / q_NPA : -0.059

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	N	3	ASN	0	-0.023	-0.012	2.474	-2.959	-0.140	1.057	-1.616	-2.261	0.002
4	N	4	PRO	0	-0.012	0.015	2.533	-0.830	0.628	1.912	-1.029	-2.341	-0.009
5	N	5	MET	0	-0.020	-0.015	3.288	0.459	0.023	0.057	0.565	-0.186	0.000
6	N	6	VAL	0	-0.039	-0.021	6.412	-0.142	-0.142	0.000	0.000	0.000	0.000
7	N	7	THR	0	-0.039	-0.015	6.282	-0.221	-0.221	0.000	0.000	0.000	0.000
8	N	8	GLY	0	0.044	0.028	8.745	0.178	0.178	0.000	0.000	0.000	0.000
9	N	9	THR	0	-0.038	-0.030	11.032	-0.186	-0.186	0.000	0.000	0.000	0.000
10	N	10	SER	0	-0.011	-0.005	13.696	-0.104	-0.104	0.000	0.000	0.000	0.000
11	N	11	VAL	0	-0.047	0.004	14.990	0.029	0.029	0.000	0.000	0.000	0.000
12	N	12	LEU	0	-0.005	-0.011	17.681	-0.004	-0.004	0.000	0.000	0.000	0.000
13	N	13	GLY	0	0.042	0.010	21.223	-0.012	-0.012	0.000	0.000	0.000	0.000
14	N	14	VAL	0	-0.004	-0.011	23.684	-0.003	-0.003	0.000	0.000	0.000	0.000
15	N	15	LYS	1	0.814	0.908	27.073	0.307	0.307	0.000	0.000	0.000	0.000
16	N	16	PHE	0	-0.048	-0.025	29.349	0.005	0.005	0.000	0.000	0.000	0.000
17	N	17	GLU	-1	-0.880	-0.952	32.658	-0.164	-0.164	0.000	0.000	0.000	0.000
18	N	18	GLY	0	0.009	0.015	34.998	0.004	0.004	0.000	0.000	0.000	0.000
19	N	19	GLY	0	0.010	-0.019	30.910	0.002	0.002	0.000	0.000	0.000	0.000
20	N	20	VAL	0	-0.065	-0.016	25.227	-0.010	-0.010	0.000	0.000	0.000	0.000
21	N	21	VAL	0	-0.006	0.005	26.315	0.003	0.003	0.000	0.000	0.000	0.000
22	N	22	ILE	0	-0.002	-0.012	19.776	-0.024	-0.024	0.000	0.000	0.000	0.000
23	N	23	ALA	0	0.007	0.008	21.749	0.033	0.033	0.000	0.000	0.000	0.000
24	N	24	ALA	0	0.026	0.007	17.130	-0.057	-0.057	0.000	0.000	0.000	0.000
25	N	25	ASP	-1	-0.788	-0.887	17.210	-0.401	-0.401	0.000	0.000	0.000	0.000
26	N	26	MET	0	-0.053	-0.018	17.547	-0.032	-0.032	0.000	0.000	0.000	0.000
27	N	27	LEU	0	-0.071	-0.021	15.376	0.055	0.055	0.000	0.000	0.000	0.000
28	N	28	GLY	0	0.032	0.010	12.264	-0.091	-0.091	0.000	0.000	0.000	0.000
29	N	29	SER	0	-0.024	-0.016	12.554	0.129	0.129	0.000	0.000	0.000	0.000
30	N	30	TYR	0	0.000	-0.008	9.759	-0.087	-0.087	0.000	0.000	0.000	0.000
31	N	31	GLY	0	0.068	0.032	10.636	0.044	0.044	0.000	0.000	0.000	0.000
32	N	32	SER	0	0.019	0.008	12.299	-0.072	-0.072	0.000	0.000	0.000	0.000
33	N	33	LEU	0	0.015	0.023	15.298	-0.001	-0.001	0.000	0.000	0.000	0.000
34	N	34	ALA	0	0.076	0.034	15.316	-0.020	-0.020	0.000	0.000	0.000	0.000
35	N	35	ARG	1	0.879	0.943	13.180	-0.200	-0.200	0.000	0.000	0.000	0.000
36	N	36	PHE	0	0.012	-0.001	12.730	0.037	0.037	0.000	0.000	0.000	0.000
37	N	37	ARG	1	0.962	0.986	16.371	0.048	0.048	0.000	0.000	0.000	0.000
38	N	38	ASN	0	0.019	0.014	18.306	0.010	0.010	0.000	0.000	0.000	0.000
39	N	39	ILE	0	-0.017	0.011	12.863	0.032	0.032	0.000	0.000	0.000	0.000
40	N	40	SER	0	0.032	0.012	17.054	-0.049	-0.049	0.000	0.000	0.000	0.000
41	N	41	ARG	1	0.780	0.898	13.144	0.598	0.598	0.000	0.000	0.000	0.000
42	N	42	ILE	0	0.026	0.008	15.241	-0.092	-0.092	0.000	0.000	0.000	0.000
43	N	43	MET	0	-0.043	-0.002	14.442	0.046	0.046	0.000	0.000	0.000	0.000
44	N	44	ARG	1	0.956	0.981	18.128	0.189	0.189	0.000	0.000	0.000	0.000
45	N	45	VAL	0	-0.045	-0.027	17.553	-0.005	-0.005	0.000	0.000	0.000	0.000
46	N	46	ASN	0	0.142	0.077	20.798	0.000	0.000	0.000	0.000	0.000	0.000
47	N	47	ASN	0	0.007	0.006	24.283	-0.010	-0.010	0.000	0.000	0.000	0.000
48	N	48	SER	0	0.011	0.010	26.131	0.004	0.004	0.000	0.000	0.000	0.000
49	N	49	THR	0	-0.037	-0.032	21.652	-0.032	-0.032	0.000	0.000	0.000	0.000
50	N	50	MET	0	-0.004	0.013	20.487	0.013	0.013	0.000	0.000	0.000	0.000
51	N	51	LEU	0	0.000	-0.005	13.005	-0.039	-0.039	0.000	0.000	0.000	0.000
52	N	52	GLY	0	0.038	0.021	15.927	0.043	0.043	0.000	0.000	0.000	0.000
53	N	53	ALA	0	-0.019	-0.016	10.785	-0.092	-0.092	0.000	0.000	0.000	0.000
54	N	54	SER	0	-0.005	-0.008	11.450	0.172	0.172	0.000	0.000	0.000	0.000
55	N	55	GLY	0	0.005	0.000	7.432	-0.330	-0.330	0.000	0.000	0.000	0.000
56	N	56	ASP	-1	-0.786	-0.911	3.557	0.056	0.407	0.010	-0.059	-0.303	0.000
57	N	57	TYR	0	0.006	-0.026	5.507	-0.458	-0.458	0.000	0.000	0.000	0.000
58	N	58	ALA	0	-0.028	0.000	4.822	0.101	0.101	0.000	0.000	0.000	0.000
59	N	59	ASP	-1	-0.717	-0.836	1.640	-27.956	-35.415	19.652	-7.486	-4.707	-0.060
60	N	60	PHE	0	0.010	0.012	4.581	0.792	0.835	-0.001	-0.013	-0.028	0.000
61	N	61	GLN	0	-0.033	-0.033	8.134	0.367	0.367	0.000	0.000	0.000	0.000
62	N	62	TYR	0	-0.006	0.004	6.740	0.192	0.192	0.000	0.000	0.000	0.000
63	N	63	LEU	0	0.028	-0.002	8.247	0.195	0.195	0.000	0.000	0.000	0.000
64	N	64	LYS	1	0.951	0.977	10.279	0.599	0.599	0.000	0.000	0.000	0.000
65	N	65	GLN	0	-0.041	-0.010	12.111	0.131	0.131	0.000	0.000	0.000	0.000
66	N	66	VAL	0	-0.021	-0.008	11.565	0.068	0.068	0.000	0.000	0.000	0.000
67	N	67	LEU	0	0.007	-0.010	13.851	0.043	0.043	0.000	0.000	0.000	0.000
68	N	68	GLY	0	0.013	0.014	16.015	0.044	0.044	0.000	0.000	0.000	0.000
69	N	69	GLN	0	-0.078	-0.047	17.352	0.045	0.045	0.000	0.000	0.000	0.000
70	N	70	MET	0	-0.022	-0.005	17.381	-0.010	-0.010	0.000	0.000	0.000	0.000
71	N	71	VAL	0	-0.011	-0.002	20.004	0.010	0.010	0.000	0.000	0.000	0.000
72	N	72	ILE	0	-0.001	0.006	21.262	0.019	0.019	0.000	0.000	0.000	0.000
73	N	73	ASP	-1	-0.872	-0.950	21.472	-0.063	-0.063	0.000	0.000	0.000	0.000
74	N	74	GLU	-1	-0.867	-0.918	24.244	-0.199	-0.199	0.000	0.000	0.000	0.000
75	N	75	GLU	-1	-0.936	-0.991	26.005	-0.158	-0.158	0.000	0.000	0.000	0.000
76	N	76	LEU	0	-0.066	-0.032	26.502	0.013	0.013	0.000	0.000	0.000	0.000
77	N	77	LEU	0	-0.059	-0.020	28.265	0.013	0.013	0.000	0.000	0.000	0.000
78	N	78	GLY	0	-0.031	-0.013	31.340	0.007	0.007	0.000	0.000	0.000	0.000
79	N	79	ASP	-1	-0.890	-0.947	32.066	-0.103	-0.103	0.000	0.000	0.000	0.000
80	N	80	GLY	0	-0.010	0.008	33.734	0.003	0.003	0.000	0.000	0.000	0.000
81	N	81	HIS	0	-0.143	-0.073	30.585	-0.003	-0.003	0.000	0.000	0.000	0.000
82	N	82	SER	0	0.059	0.021	27.536	0.005	0.005	0.000	0.000	0.000	0.000
83	N	83	TYR	0	-0.084	-0.045	22.301	-0.019	-0.019	0.000	0.000	0.000	0.000
84	N	84	SER	0	0.073	0.047	25.091	-0.019	-0.019	0.000	0.000	0.000	0.000
85	N	85	PRO	0	0.044	0.009	23.137	-0.029	-0.029	0.000	0.000	0.000	0.000
86	N	86	ARG	1	0.893	0.943	22.129	0.246	0.246	0.000	0.000	0.000	0.000
87	N	87	ALA	0	0.003	0.017	22.429	-0.026	-0.026	0.000	0.000	0.000	0.000
88	N	88	ILE	0	0.047	0.026	17.972	-0.034	-0.034	0.000	0.000	0.000	0.000
89	N	89	HIS	0	-0.005	-0.013	17.867	-0.041	-0.041	0.000	0.000	0.000	0.000
90	N	90	SER	0	-0.005	0.011	17.616	-0.080	-0.080	0.000	0.000	0.000	0.000
91	N	91	TRP	0	0.040	0.012	12.845	-0.082	-0.082	0.000	0.000	0.000	0.000
92	N	92	LEU	0	0.052	0.019	11.388	-0.050	-0.050	0.000	0.000	0.000	0.000
93	N	93	THR	0	-0.011	-0.027	12.811	-0.170	-0.170	0.000	0.000	0.000	0.000
94	N	94	ARG	1	0.879	0.948	13.541	0.448	0.448	0.000	0.000	0.000	0.000
95	N	95	ALA	0	0.013	0.017	11.021	0.037	0.037	0.000	0.000	0.000	0.000
96	N	96	MET	0	-0.020	0.007	7.686	-0.074	-0.074	0.000	0.000	0.000	0.000
97	N	97	TYR	0	0.052	0.020	8.774	-0.055	-0.055	0.000	0.000	0.000	0.000
98	N	98	SER	0	-0.022	0.007	10.718	0.186	0.186	0.000	0.000	0.000	0.000
99	N	99	ARG	1	0.822	0.901	2.513	3.713	4.585	0.459	-0.454	-0.876	0.003
100	N	100	ARG	1	0.935	0.969	6.534	0.900	0.900	0.000	0.000	0.000	0.000
101	N	101	SER	0	-0.073	-0.047	8.070	0.242	0.242	0.000	0.000	0.000	0.000
102	N	102	LYS	1	0.872	0.943	8.168	-0.036	-0.036	0.000	0.000	0.000	0.000
103	N	103	MET	0	-0.003	0.009	7.863	0.369	0.369	0.000	0.000	0.000	0.000
104	N	104	ASN	0	0.010	0.019	3.269	1.303	2.436	0.481	-0.619	-0.995	0.003
105	N	105	PRO	0	0.051	0.029	3.414	-1.156	0.195	0.087	-0.516	-0.921	-0.001
106	N	106	LEU	0	0.002	0.010	1.893	-8.795	-11.301	8.744	-3.420	-2.819	-0.035
107	N	107	TRP	0	0.009	-0.002	2.287	0.781	3.059	1.679	-1.264	-2.694	-0.003
108	N	108	ASN	0	-0.075	-0.074	3.957	0.552	0.732	0.003	-0.028	-0.155	0.000
109	N	109	THR	0	-0.010	0.000	7.599	0.079	0.079	0.000	0.000	0.000	0.000
110	N	110	MET	0	-0.057	-0.023	9.691	0.108	0.108	0.000	0.000	0.000	0.000
111	N	111	VAL	0	0.030	0.021	13.682	0.066	0.066	0.000	0.000	0.000	0.000
112	N	112	ILE	0	0.002	0.012	16.351	0.000	0.000	0.000	0.000	0.000	0.000
113	N	113	GLY	0	0.032	0.008	19.105	0.023	0.023	0.000	0.000	0.000	0.000
114	N	114	GLY	0	-0.013	-0.034	22.733	-0.008	-0.008	0.000	0.000	0.000	0.000
115	N	115	TYR	0	-0.042	-0.016	25.482	0.006	0.006	0.000	0.000	0.000	0.000
116	N	116	ALA	0	0.018	-0.003	29.134	0.004	0.004	0.000	0.000	0.000	0.000
117	N	117	ASP	-1	-0.928	-0.955	30.990	-0.178	-0.178	0.000	0.000	0.000	0.000
118	N	118	GLY	0	0.006	0.016	34.406	0.007	0.007	0.000	0.000	0.000	0.000
119	N	119	GLU	-1	-0.900	-0.942	32.130	-0.202	-0.202	0.000	0.000	0.000	0.000
120	N	120	SER	0	-0.002	0.006	29.737	-0.009	-0.009	0.000	0.000	0.000	0.000
121	N	121	PHE	0	-0.042	-0.028	21.485	-0.003	-0.003	0.000	0.000	0.000	0.000
122	N	122	LEU	0	-0.010	-0.014	22.225	-0.011	-0.011	0.000	0.000	0.000	0.000
123	N	123	GLY	0	0.009	0.008	21.034	0.022	0.022	0.000	0.000	0.000	0.000
124	N	124	TYR	0	-0.038	-0.030	14.301	-0.027	-0.027	0.000	0.000	0.000	0.000
125	N	125	VAL	0	-0.005	-0.006	12.846	0.047	0.047	0.000	0.000	0.000	0.000
126	N	126	ASP	-1	-0.813	-0.884	11.537	-1.522	-1.522	0.000	0.000	0.000	0.000
127	N	127	MET	0	0.026	0.012	6.563	-0.257	-0.257	0.000	0.000	0.000	0.000
128	N	128	LEU	0	-0.054	-0.040	8.343	-0.033	-0.033	0.000	0.000	0.000	0.000
129	N	129	GLY	0	-0.013	-0.017	10.811	0.230	0.230	0.000	0.000	0.000	0.000
130	N	130	VAL	0	-0.041	-0.010	12.777	0.156	0.156	0.000	0.000	0.000	0.000
131	N	131	ALA	0	0.019	-0.002	15.359	-0.098	-0.098	0.000	0.000	0.000	0.000
132	N	132	TYR	0	-0.051	-0.014	17.962	0.077	0.077	0.000	0.000	0.000	0.000
133	N	133	GLU	-1	-0.761	-0.880	21.153	-0.360	-0.360	0.000	0.000	0.000	0.000
134	N	134	ALA	0	-0.029	-0.017	23.949	0.011	0.011	0.000	0.000	0.000	0.000
135	N	135	PRO	0	0.060	0.036	25.755	-0.005	-0.005	0.000	0.000	0.000	0.000
136	N	136	SER	0	0.053	0.012	25.963	0.012	0.012	0.000	0.000	0.000	0.000
137	N	137	LEU	0	-0.064	-0.014	19.909	-0.024	-0.024	0.000	0.000	0.000	0.000
138	N	138	ALA	0	0.009	0.009	20.063	0.022	0.022	0.000	0.000	0.000	0.000
139	N	139	THR	0	0.007	-0.002	14.665	0.014	0.014	0.000	0.000	0.000	0.000
140	N	140	GLY	0	0.015	0.003	15.007	0.049	0.049	0.000	0.000	0.000	0.000
141	N	141	TYR	0	0.035	0.007	15.665	0.033	0.033	0.000	0.000	0.000	0.000
142	N	142	GLY	0	0.068	0.035	18.653	0.047	0.047	0.000	0.000	0.000	0.000
143	N	143	ALA	0	-0.031	-0.016	18.828	0.041	0.041	0.000	0.000	0.000	0.000
144	N	144	TYR	0	-0.021	-0.021	18.025	0.013	0.013	0.000	0.000	0.000	0.000
145	N	145	LEU	0	-0.051	-0.016	22.510	0.035	0.035	0.000	0.000	0.000	0.000
146	N	146	ALA	0	0.016	0.011	23.140	0.021	0.021	0.000	0.000	0.000	0.000
147	N	147	GLN	0	0.023	-0.002	22.975	0.040	0.040	0.000	0.000	0.000	0.000
148	N	148	PRO	0	-0.013	-0.008	25.240	0.017	0.017	0.000	0.000	0.000	0.000
149	N	149	LEU	0	0.031	0.019	28.256	0.016	0.016	0.000	0.000	0.000	0.000
150	N	150	LEU	0	0.000	-0.008	25.056	0.011	0.011	0.000	0.000	0.000	0.000
151	N	151	ARG	1	0.940	0.977	24.763	0.348	0.348	0.000	0.000	0.000	0.000
152	N	152	GLU	-1	-0.896	-0.919	30.809	-0.168	-0.168	0.000	0.000	0.000	0.000
153	N	153	VAL	0	0.020	0.011	33.081	0.014	0.014	0.000	0.000	0.000	0.000
154	N	154	LEU	0	0.026	0.005	29.956	0.007	0.007	0.000	0.000	0.000	0.000
155	N	155	GLU	-1	-0.974	-1.001	31.874	-0.229	-0.229	0.000	0.000	0.000	0.000
156	N	156	LYS	1	0.763	0.871	35.578	0.179	0.179	0.000	0.000	0.000	0.000
157	N	157	GLN	0	-0.084	-0.051	37.276	0.013	0.013	0.000	0.000	0.000	0.000
158	N	158	PRO	0	-0.020	-0.008	35.189	-0.007	-0.007	0.000	0.000	0.000	0.000
159	N	159	VAL	0	-0.008	0.016	34.870	-0.010	-0.010	0.000	0.000	0.000	0.000
160	N	160	LEU	0	0.022	0.014	32.421	0.006	0.006	0.000	0.000	0.000	0.000
161	N	161	SER	0	0.044	-0.020	35.736	-0.004	-0.004	0.000	0.000	0.000	0.000
162	N	162	GLN	0	0.045	0.014	32.294	-0.003	-0.003	0.000	0.000	0.000	0.000
163	N	163	THR	0	-0.015	-0.019	33.380	-0.007	-0.007	0.000	0.000	0.000	0.000
164	N	164	GLU	-1	-0.776	-0.832	34.887	-0.162	-0.162	0.000	0.000	0.000	0.000
165	N	165	ALA	0	0.011	0.014	30.638	-0.009	-0.009	0.000	0.000	0.000	0.000
166	N	166	ARG	1	0.757	0.829	30.127	0.178	0.178	0.000	0.000	0.000	0.000
167	N	167	ASP	-1	-0.824	-0.903	30.667	-0.183	-0.183	0.000	0.000	0.000	0.000
168	N	168	LEU	0	0.022	0.010	29.309	-0.006	-0.006	0.000	0.000	0.000	0.000
169	N	169	VAL	0	0.008	0.006	25.458	-0.015	-0.015	0.000	0.000	0.000	0.000
170	N	170	GLU	-1	-0.799	-0.892	26.919	-0.208	-0.208	0.000	0.000	0.000	0.000
171	N	171	ARG	1	0.810	0.893	28.677	0.187	0.187	0.000	0.000	0.000	0.000
172	N	172	CYS	0	-0.043	-0.012	25.221	-0.004	-0.004	0.000	0.000	0.000	0.000
173	N	173	MET	0	-0.016	-0.010	20.876	-0.028	-0.028	0.000	0.000	0.000	0.000
174	N	174	ARG	1	0.809	0.904	24.942	0.181	0.181	0.000	0.000	0.000	0.000
175	N	175	VAL	0	-0.019	-0.013	26.221	0.007	0.007	0.000	0.000	0.000	0.000
176	N	176	LEU	0	-0.026	-0.018	20.228	-0.006	-0.006	0.000	0.000	0.000	0.000
177	N	177	TYR	0	0.008	0.018	23.221	0.007	0.007	0.000	0.000	0.000	0.000
178	N	178	TYR	0	0.012	0.019	24.392	0.016	0.016	0.000	0.000	0.000	0.000
179	N	179	ARG	1	0.860	0.912	24.377	0.208	0.208	0.000	0.000	0.000	0.000
180	N	180	ASP	-1	-0.741	-0.849	17.824	-0.468	-0.468	0.000	0.000	0.000	0.000
181	N	181	ALA	0	0.013	0.007	19.698	0.007	0.007	0.000	0.000	0.000	0.000
182	N	182	ARG	1	0.795	0.892	10.677	0.516	0.516	0.000	0.000	0.000	0.000
183	N	183	SER	0	0.001	-0.003	16.069	-0.028	-0.028	0.000	0.000	0.000	0.000
184	N	184	TYR	0	0.024	-0.013	18.628	0.051	0.051	0.000	0.000	0.000	0.000
185	N	185	ASN	0	0.029	0.040	21.032	-0.029	-0.029	0.000	0.000	0.000	0.000
186	N	186	ARG	1	0.847	0.911	22.728	0.172	0.172	0.000	0.000	0.000	0.000
187	N	187	PHE	0	-0.013	-0.011	21.701	-0.030	-0.030	0.000	0.000	0.000	0.000
188	N	188	GLN	0	0.007	0.020	21.011	0.001	0.001	0.000	0.000	0.000	0.000
189	N	189	ILE	0	0.042	0.020	22.963	-0.032	-0.032	0.000	0.000	0.000	0.000
190	N	190	ALA	0	-0.015	-0.003	22.542	0.015	0.015	0.000	0.000	0.000	0.000
191	N	191	THR	0	0.033	0.006	24.515	-0.019	-0.019	0.000	0.000	0.000	0.000
192	N	192	VAL	0	-0.029	0.001	25.134	0.003	0.003	0.000	0.000	0.000	0.000
193	N	193	THR	0	0.058	0.030	28.013	0.006	0.006	0.000	0.000	0.000	0.000
194	N	194	GLU	-1	-0.832	-0.906	31.332	-0.138	-0.138	0.000	0.000	0.000	0.000
195	N	195	LYS	1	0.810	0.896	33.755	0.135	0.135	0.000	0.000	0.000	0.000
196	N	196	GLY	0	0.001	0.013	30.043	0.009	0.009	0.000	0.000	0.000	0.000
197	N	197	VAL	0	-0.050	-0.028	23.689	-0.012	-0.012	0.000	0.000	0.000	0.000
198	N	198	GLU	-1	-0.943	-0.961	27.165	-0.163	-0.163	0.000	0.000	0.000	0.000
199	N	199	ILE	0	-0.050	-0.046	21.445	-0.028	-0.028	0.000	0.000	0.000	0.000
200	N	200	GLU	-1	-0.754	-0.830	25.584	-0.177	-0.177	0.000	0.000	0.000	0.000
201	N	201	GLY	0	0.016	0.001	25.629	-0.014	-0.014	0.000	0.000	0.000	0.000
202	N	202	PRO	0	-0.049	-0.044	25.008	-0.013	-0.013	0.000	0.000	0.000	0.000
203	N	203	LEU	0	0.013	0.034	26.134	0.020	0.020	0.000	0.000	0.000	0.000
204	N	204	SER	0	-0.030	-0.045	26.277	-0.007	-0.007	0.000	0.000	0.000	0.000
205	N	205	THR	0	-0.038	-0.019	27.004	0.004	0.004	0.000	0.000	0.000	0.000
206	N	206	GLU	-1	-0.782	-0.878	29.585	-0.145	-0.145	0.000	0.000	0.000	0.000
207	N	207	THR	0	-0.050	-0.029	29.491	-0.007	-0.007	0.000	0.000	0.000	0.000
208	N	208	ASN	0	-0.031	-0.035	32.775	0.012	0.012	0.000	0.000	0.000	0.000
209	N	209	TRP	0	0.018	-0.010	28.946	-0.008	-0.008	0.000	0.000	0.000	0.000
210	N	210	ASP	-1	-0.828	-0.891	36.049	-0.091	-0.091	0.000	0.000	0.000	0.000
211	N	211	ILE	0	-0.007	-0.027	33.952	0.004	0.004	0.000	0.000	0.000	0.000
212	N	212	ALA	0	-0.034	-0.011	36.775	0.002	0.002	0.000	0.000	0.000	0.000
213	N	213	HIS	0	-0.025	-0.013	38.383	0.007	0.007	0.000	0.000	0.000	0.000
214	N	214	MET	0	-0.031	-0.009	40.914	0.001	0.001	0.000	0.000	0.000	0.000
215	N	215	ILE	0	-0.024	0.001	39.334	0.000	0.000	0.000	0.000	0.000	0.000
216	N	216	SER	0	-0.024	-0.013	41.755	-0.001	-0.001	0.000	0.000	0.000	0.000
217	N	217	GLY	0	-0.021	0.004	44.570	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(N:1:THR)