FMO DATABASE

FMODB ID: YVV12

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2536703.512153
FMO2-HF: Nuclear repulsion	2450585.868606
FMO2-HF: Total energy	-86117.643547
FMO2-MP2: Total energy	-86363.537791

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.
-36.055	-44.121	45.57	-20.074	-17.428	-0.12

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 : -0.032 / q_NPA : -0.047

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	-0.016	-0.013	3.092	-3.681	-0.111	0.256	-1.789	-2.038	0.007
4	N	4	PRO	0	0.018	0.023	2.641	-0.479	0.950	0.776	-0.645	-1.560	-0.003
5	N	5	MET	0	0.000	-0.003	3.565	0.387	0.259	0.024	0.259	-0.155	0.000
6	N	6	VAL	0	-0.049	-0.021	6.291	-0.162	-0.162	0.000	0.000	0.000	0.000
7	N	7	THR	0	-0.035	-0.015	6.280	-0.242	-0.242	0.000	0.000	0.000	0.000
8	N	8	GLY	0	0.033	0.029	8.708	0.233	0.233	0.000	0.000	0.000	0.000
9	N	9	THR	0	0.010	0.014	11.215	-0.207	-0.207	0.000	0.000	0.000	0.000
10	N	10	SER	0	0.009	0.013	13.854	-0.078	-0.078	0.000	0.000	0.000	0.000
11	N	11	VAL	0	-0.017	0.007	14.902	0.035	0.035	0.000	0.000	0.000	0.000
12	N	12	LEU	0	-0.018	-0.014	17.573	-0.012	-0.012	0.000	0.000	0.000	0.000
13	N	13	GLY	0	0.034	0.013	21.233	0.004	0.004	0.000	0.000	0.000	0.000
14	N	14	VAL	0	0.000	-0.003	23.145	-0.007	-0.007	0.000	0.000	0.000	0.000
15	N	15	LYS	1	0.921	0.977	26.751	0.254	0.254	0.000	0.000	0.000	0.000
16	N	16	PHE	0	-0.036	-0.021	29.043	0.000	0.000	0.000	0.000	0.000	0.000
17	N	17	GLU	-1	-0.937	-0.985	32.464	-0.122	-0.122	0.000	0.000	0.000	0.000
18	N	18	GLY	0	0.031	0.033	34.355	0.005	0.005	0.000	0.000	0.000	0.000
19	N	19	GLY	0	0.005	-0.018	30.570	0.008	0.008	0.000	0.000	0.000	0.000
20	N	20	VAL	0	-0.042	-0.015	24.615	-0.014	-0.014	0.000	0.000	0.000	0.000
21	N	21	VAL	0	-0.006	0.013	26.162	0.009	0.009	0.000	0.000	0.000	0.000
22	N	22	ILE	0	-0.012	-0.007	19.540	-0.025	-0.025	0.000	0.000	0.000	0.000
23	N	23	ALA	0	0.002	0.006	21.865	0.029	0.029	0.000	0.000	0.000	0.000
24	N	24	ALA	0	0.013	-0.009	17.195	-0.055	-0.055	0.000	0.000	0.000	0.000
25	N	25	ASP	-1	-0.791	-0.907	17.147	-0.347	-0.347	0.000	0.000	0.000	0.000
26	N	26	MET	0	-0.044	-0.011	17.349	-0.037	-0.037	0.000	0.000	0.000	0.000
27	N	27	LEU	0	-0.053	-0.008	15.541	0.061	0.061	0.000	0.000	0.000	0.000
28	N	28	GLY	0	0.030	0.014	12.454	-0.084	-0.084	0.000	0.000	0.000	0.000
29	N	29	SER	0	-0.036	-0.034	12.137	0.120	0.120	0.000	0.000	0.000	0.000
30	N	30	TYR	0	-0.017	-0.018	9.867	-0.090	-0.090	0.000	0.000	0.000	0.000
31	N	31	GLY	0	0.056	0.026	10.981	0.049	0.049	0.000	0.000	0.000	0.000
32	N	32	SER	0	-0.002	-0.014	12.626	-0.053	-0.053	0.000	0.000	0.000	0.000
33	N	33	LEU	0	0.002	0.016	15.465	0.011	0.011	0.000	0.000	0.000	0.000
34	N	34	ALA	0	0.084	0.033	15.349	-0.023	-0.023	0.000	0.000	0.000	0.000
35	N	35	ARG	1	0.897	0.962	13.093	-0.226	-0.226	0.000	0.000	0.000	0.000
36	N	36	PHE	0	-0.011	-0.019	12.643	0.050	0.050	0.000	0.000	0.000	0.000
37	N	37	ARG	1	0.969	0.981	16.533	-0.003	-0.003	0.000	0.000	0.000	0.000
38	N	38	ASN	0	-0.007	-0.012	18.448	-0.020	-0.020	0.000	0.000	0.000	0.000
39	N	39	ILE	0	-0.006	0.024	13.081	0.039	0.039	0.000	0.000	0.000	0.000
40	N	40	SER	0	0.008	-0.009	17.090	-0.043	-0.043	0.000	0.000	0.000	0.000
41	N	41	ARG	1	0.795	0.894	13.129	0.580	0.580	0.000	0.000	0.000	0.000
42	N	42	ILE	0	0.036	0.013	14.962	-0.083	-0.083	0.000	0.000	0.000	0.000
43	N	43	MET	0	-0.060	0.011	14.096	0.074	0.074	0.000	0.000	0.000	0.000
44	N	44	ARG	1	0.945	0.970	17.591	0.045	0.045	0.000	0.000	0.000	0.000
45	N	45	VAL	0	-0.044	-0.026	17.556	0.022	0.022	0.000	0.000	0.000	0.000
46	N	46	ASN	0	0.129	0.052	20.370	-0.018	-0.018	0.000	0.000	0.000	0.000
47	N	47	ASN	0	0.050	0.008	23.962	-0.015	-0.015	0.000	0.000	0.000	0.000
48	N	48	SER	0	0.020	0.032	25.952	-0.004	-0.004	0.000	0.000	0.000	0.000
49	N	49	THR	0	-0.023	-0.019	21.064	-0.036	-0.036	0.000	0.000	0.000	0.000
50	N	50	MET	0	-0.025	0.011	20.262	0.025	0.025	0.000	0.000	0.000	0.000
51	N	51	LEU	0	-0.005	-0.005	13.185	-0.036	-0.036	0.000	0.000	0.000	0.000
52	N	52	GLY	0	0.061	0.034	15.811	0.046	0.046	0.000	0.000	0.000	0.000
53	N	53	ALA	0	-0.016	-0.015	10.342	-0.083	-0.083	0.000	0.000	0.000	0.000
54	N	54	SER	0	-0.021	-0.014	11.379	0.134	0.134	0.000	0.000	0.000	0.000
55	N	55	GLY	0	-0.001	0.003	7.506	-0.274	-0.274	0.000	0.000	0.000	0.000
56	N	56	ASP	-1	-0.806	-0.937	3.249	-1.668	-0.905	0.055	-0.241	-0.577	-0.001
57	N	57	TYR	0	-0.019	-0.035	5.215	-0.087	-0.069	-0.001	0.000	-0.016	0.000
58	N	58	ALA	0	-0.015	0.001	4.981	0.202	0.202	0.000	0.000	0.000	0.000
59	N	59	ASP	-1	-0.765	-0.856	1.599	-22.715	-33.363	25.266	-9.975	-4.644	-0.073
60	N	60	PHE	0	0.002	0.003	4.665	0.628	0.682	-0.001	-0.024	-0.029	0.000
61	N	61	GLN	0	-0.034	-0.026	8.140	0.173	0.173	0.000	0.000	0.000	0.000
62	N	62	TYR	0	-0.021	-0.002	6.814	0.236	0.236	0.000	0.000	0.000	0.000
63	N	63	LEU	0	0.027	-0.001	7.902	0.068	0.068	0.000	0.000	0.000	0.000
64	N	64	LYS	1	0.953	0.972	10.138	0.115	0.115	0.000	0.000	0.000	0.000
65	N	65	GLN	0	-0.037	-0.016	12.125	0.101	0.101	0.000	0.000	0.000	0.000
66	N	66	VAL	0	-0.025	-0.010	11.575	-0.008	-0.008	0.000	0.000	0.000	0.000
67	N	67	LEU	0	0.021	-0.001	13.942	-0.024	-0.024	0.000	0.000	0.000	0.000
68	N	68	GLY	0	0.003	0.011	15.930	-0.003	-0.003	0.000	0.000	0.000	0.000
69	N	69	GLN	0	-0.033	-0.027	17.320	0.009	0.009	0.000	0.000	0.000	0.000
70	N	70	MET	0	-0.020	0.007	17.466	-0.019	-0.019	0.000	0.000	0.000	0.000
71	N	71	VAL	0	-0.012	-0.009	19.983	-0.014	-0.014	0.000	0.000	0.000	0.000
72	N	72	ILE	0	-0.004	-0.002	21.842	-0.001	-0.001	0.000	0.000	0.000	0.000
73	N	73	ASP	-1	-0.904	-0.964	21.913	0.145	0.145	0.000	0.000	0.000	0.000
74	N	74	GLU	-1	-0.871	-0.937	24.203	-0.057	-0.057	0.000	0.000	0.000	0.000
75	N	75	GLU	-1	-0.988	-1.007	26.069	-0.016	-0.016	0.000	0.000	0.000	0.000
76	N	76	LEU	0	-0.093	-0.034	27.074	0.003	0.003	0.000	0.000	0.000	0.000
77	N	77	LEU	0	-0.065	-0.018	28.746	0.003	0.003	0.000	0.000	0.000	0.000
78	N	78	GLY	0	-0.005	0.008	31.232	-0.001	-0.001	0.000	0.000	0.000	0.000
79	N	79	ASP	-1	-0.887	-0.957	31.795	-0.007	-0.007	0.000	0.000	0.000	0.000
80	N	80	GLY	0	-0.054	-0.020	34.078	-0.005	-0.005	0.000	0.000	0.000	0.000
81	N	81	HIS	0	-0.109	-0.052	30.567	-0.010	-0.010	0.000	0.000	0.000	0.000
82	N	82	SER	0	0.046	0.024	27.619	0.007	0.007	0.000	0.000	0.000	0.000
83	N	83	TYR	0	-0.072	-0.037	22.478	-0.016	-0.016	0.000	0.000	0.000	0.000
84	N	84	SER	0	0.051	0.031	25.174	-0.014	-0.014	0.000	0.000	0.000	0.000
85	N	85	PRO	0	0.072	0.017	22.863	-0.016	-0.016	0.000	0.000	0.000	0.000
86	N	86	ARG	1	0.956	0.986	21.963	0.187	0.187	0.000	0.000	0.000	0.000
87	N	87	ALA	0	0.005	0.013	22.488	-0.026	-0.026	0.000	0.000	0.000	0.000
88	N	88	ILE	0	0.051	0.028	17.840	-0.016	-0.016	0.000	0.000	0.000	0.000
89	N	89	HIS	0	-0.006	0.001	17.768	-0.019	-0.019	0.000	0.000	0.000	0.000
90	N	90	SER	0	-0.018	0.013	17.889	-0.072	-0.072	0.000	0.000	0.000	0.000
91	N	91	TRP	0	0.029	0.009	12.982	-0.072	-0.072	0.000	0.000	0.000	0.000
92	N	92	LEU	0	0.044	0.008	11.694	-0.021	-0.021	0.000	0.000	0.000	0.000
93	N	93	THR	0	-0.017	-0.029	13.111	-0.144	-0.144	0.000	0.000	0.000	0.000
94	N	94	ARG	1	0.897	0.947	13.823	0.336	0.336	0.000	0.000	0.000	0.000
95	N	95	ALA	0	0.005	0.015	11.105	-0.005	-0.005	0.000	0.000	0.000	0.000
96	N	96	MET	0	-0.002	0.019	7.678	0.014	0.014	0.000	0.000	0.000	0.000
97	N	97	TYR	0	0.026	0.008	9.284	-0.194	-0.194	0.000	0.000	0.000	0.000
98	N	98	SER	0	-0.032	-0.006	11.114	0.008	0.008	0.000	0.000	0.000	0.000
99	N	99	ARG	1	0.886	0.920	2.991	-3.471	-2.909	0.018	-0.214	-0.366	0.002
100	N	100	ARG	1	0.950	0.997	6.900	0.649	0.649	0.000	0.000	0.000	0.000
101	N	101	SER	0	-0.066	-0.043	8.362	0.046	0.046	0.000	0.000	0.000	0.000
102	N	102	LYS	1	0.897	0.961	7.921	-0.027	-0.027	0.000	0.000	0.000	0.000
103	N	103	MET	0	-0.011	0.004	7.386	0.137	0.137	0.000	0.000	0.000	0.000
104	N	104	ASN	0	0.011	0.003	1.839	0.184	-6.939	12.977	-3.516	-2.337	-0.022
105	N	105	PRO	0	0.020	0.031	3.374	0.767	1.874	0.040	-0.359	-0.789	0.000
106	N	106	LEU	0	0.025	0.015	1.993	-6.558	-6.675	5.525	-2.629	-2.778	-0.029
107	N	107	TRP	0	0.039	0.018	2.649	0.333	2.642	0.634	-0.922	-2.020	-0.001
108	N	108	ASN	0	-0.058	-0.059	4.181	0.555	0.693	0.001	-0.019	-0.119	0.000
109	N	109	THR	0	-0.001	0.007	7.699	0.076	0.076	0.000	0.000	0.000	0.000
110	N	110	MET	0	-0.057	-0.028	9.952	0.114	0.114	0.000	0.000	0.000	0.000
111	N	111	VAL	0	0.027	0.017	13.458	0.043	0.043	0.000	0.000	0.000	0.000
112	N	112	ILE	0	-0.007	-0.003	16.364	0.022	0.022	0.000	0.000	0.000	0.000
113	N	113	GLY	0	0.033	0.013	18.979	0.008	0.008	0.000	0.000	0.000	0.000
114	N	114	GLY	0	-0.018	-0.030	22.512	0.009	0.009	0.000	0.000	0.000	0.000
115	N	115	TYR	0	-0.025	-0.003	25.231	-0.004	-0.004	0.000	0.000	0.000	0.000
116	N	116	ALA	0	0.009	-0.014	28.959	0.009	0.009	0.000	0.000	0.000	0.000
117	N	117	ASP	-1	-0.915	-0.951	30.765	-0.111	-0.111	0.000	0.000	0.000	0.000
118	N	118	GLY	0	-0.014	0.003	34.215	0.000	0.000	0.000	0.000	0.000	0.000
119	N	119	GLU	-1	-0.902	-0.931	31.920	-0.143	-0.143	0.000	0.000	0.000	0.000
120	N	120	SER	0	-0.044	-0.023	29.141	-0.002	-0.002	0.000	0.000	0.000	0.000
121	N	121	PHE	0	-0.068	-0.045	21.438	-0.006	-0.006	0.000	0.000	0.000	0.000
122	N	122	LEU	0	-0.009	-0.020	22.038	-0.004	-0.004	0.000	0.000	0.000	0.000
123	N	123	GLY	0	0.011	0.017	20.732	0.007	0.007	0.000	0.000	0.000	0.000
124	N	124	TYR	0	-0.006	-0.007	14.678	-0.032	-0.032	0.000	0.000	0.000	0.000
125	N	125	VAL	0	0.005	-0.004	12.760	0.044	0.044	0.000	0.000	0.000	0.000
126	N	126	ASP	-1	-0.879	-0.934	11.988	-1.386	-1.386	0.000	0.000	0.000	0.000
127	N	127	MET	0	-0.007	-0.006	6.590	-0.264	-0.264	0.000	0.000	0.000	0.000
128	N	128	LEU	0	-0.031	-0.039	8.582	-0.126	-0.126	0.000	0.000	0.000	0.000
129	N	129	GLY	0	-0.001	-0.005	11.158	0.189	0.189	0.000	0.000	0.000	0.000
130	N	130	VAL	0	-0.035	-0.007	13.408	0.139	0.139	0.000	0.000	0.000	0.000
131	N	131	ALA	0	0.031	0.005	15.621	-0.060	-0.060	0.000	0.000	0.000	0.000
132	N	132	TYR	0	-0.066	-0.029	17.966	0.059	0.059	0.000	0.000	0.000	0.000
133	N	133	GLU	-1	-0.847	-0.936	21.236	-0.292	-0.292	0.000	0.000	0.000	0.000
134	N	134	ALA	0	-0.021	-0.018	23.993	0.007	0.007	0.000	0.000	0.000	0.000
135	N	135	PRO	0	0.018	0.009	25.733	-0.004	-0.004	0.000	0.000	0.000	0.000
136	N	136	SER	0	0.042	0.020	25.922	0.009	0.009	0.000	0.000	0.000	0.000
137	N	137	LEU	0	-0.031	-0.006	19.795	-0.029	-0.029	0.000	0.000	0.000	0.000
138	N	138	ALA	0	0.032	0.013	20.190	0.021	0.021	0.000	0.000	0.000	0.000
139	N	139	THR	0	0.001	-0.012	14.612	0.012	0.012	0.000	0.000	0.000	0.000
140	N	140	GLY	0	0.016	0.001	15.290	0.041	0.041	0.000	0.000	0.000	0.000
141	N	141	TYR	0	0.032	0.008	15.820	0.036	0.036	0.000	0.000	0.000	0.000
142	N	142	GLY	0	0.044	0.033	18.661	0.054	0.054	0.000	0.000	0.000	0.000
143	N	143	ALA	0	-0.034	-0.016	19.106	0.043	0.043	0.000	0.000	0.000	0.000
144	N	144	TYR	0	-0.036	-0.027	18.062	0.034	0.034	0.000	0.000	0.000	0.000
145	N	145	LEU	0	-0.054	-0.021	22.199	0.035	0.035	0.000	0.000	0.000	0.000
146	N	146	ALA	0	0.035	0.012	23.288	0.022	0.022	0.000	0.000	0.000	0.000
147	N	147	GLN	0	0.018	-0.011	23.510	0.027	0.027	0.000	0.000	0.000	0.000
148	N	148	PRO	0	-0.031	-0.016	25.473	0.017	0.017	0.000	0.000	0.000	0.000
149	N	149	LEU	0	0.034	0.027	28.480	0.017	0.017	0.000	0.000	0.000	0.000
150	N	150	LEU	0	0.015	-0.004	25.245	0.013	0.013	0.000	0.000	0.000	0.000
151	N	151	ARG	1	0.948	0.970	24.843	0.335	0.335	0.000	0.000	0.000	0.000
152	N	152	GLU	-1	-0.897	-0.941	30.591	-0.164	-0.164	0.000	0.000	0.000	0.000
153	N	153	VAL	0	-0.010	-0.014	32.968	0.013	0.013	0.000	0.000	0.000	0.000
154	N	154	LEU	0	0.014	-0.005	29.755	0.008	0.008	0.000	0.000	0.000	0.000
155	N	155	GLU	-1	-0.978	-0.978	32.585	-0.213	-0.213	0.000	0.000	0.000	0.000
156	N	156	LYS	1	0.795	0.906	35.834	0.168	0.168	0.000	0.000	0.000	0.000
157	N	157	GLN	0	-0.088	-0.044	37.296	0.010	0.010	0.000	0.000	0.000	0.000
158	N	158	PRO	0	-0.017	0.002	35.224	-0.005	-0.005	0.000	0.000	0.000	0.000
159	N	159	VAL	0	-0.008	0.007	34.776	-0.008	-0.008	0.000	0.000	0.000	0.000
160	N	160	LEU	0	0.047	0.028	32.154	0.005	0.005	0.000	0.000	0.000	0.000
161	N	161	SER	0	0.068	0.035	35.599	0.002	0.002	0.000	0.000	0.000	0.000
162	N	162	GLN	0	0.072	0.022	32.279	-0.005	-0.005	0.000	0.000	0.000	0.000
163	N	163	THR	0	-0.047	-0.030	33.271	-0.006	-0.006	0.000	0.000	0.000	0.000
164	N	164	GLU	-1	-0.793	-0.893	34.904	-0.134	-0.134	0.000	0.000	0.000	0.000
165	N	165	ALA	0	0.025	0.021	30.380	-0.009	-0.009	0.000	0.000	0.000	0.000
166	N	166	ARG	1	0.816	0.889	30.183	0.120	0.120	0.000	0.000	0.000	0.000
167	N	167	ASP	-1	-0.872	-0.940	30.647	-0.152	-0.152	0.000	0.000	0.000	0.000
168	N	168	LEU	0	-0.004	-0.007	29.982	-0.008	-0.008	0.000	0.000	0.000	0.000
169	N	169	VAL	0	-0.003	-0.006	25.734	-0.015	-0.015	0.000	0.000	0.000	0.000
170	N	170	GLU	-1	-0.877	-0.940	26.977	-0.162	-0.162	0.000	0.000	0.000	0.000
171	N	171	ARG	1	0.882	0.942	28.732	0.162	0.162	0.000	0.000	0.000	0.000
172	N	172	CYS	0	-0.040	-0.008	25.426	-0.008	-0.008	0.000	0.000	0.000	0.000
173	N	173	MET	0	0.000	-0.001	20.906	-0.029	-0.029	0.000	0.000	0.000	0.000
174	N	174	ARG	1	0.922	0.978	24.941	0.149	0.149	0.000	0.000	0.000	0.000
175	N	175	VAL	0	-0.031	-0.016	26.230	0.003	0.003	0.000	0.000	0.000	0.000
176	N	176	LEU	0	-0.013	-0.022	20.516	-0.009	-0.009	0.000	0.000	0.000	0.000
177	N	177	TYR	0	0.007	0.012	22.909	-0.001	-0.001	0.000	0.000	0.000	0.000
178	N	178	TYR	0	-0.023	0.002	24.428	0.016	0.016	0.000	0.000	0.000	0.000
179	N	179	ARG	1	0.894	0.938	24.773	0.207	0.207	0.000	0.000	0.000	0.000
180	N	180	ASP	-1	-0.788	-0.886	18.181	-0.458	-0.458	0.000	0.000	0.000	0.000
181	N	181	ALA	0	-0.015	-0.004	19.834	0.014	0.014	0.000	0.000	0.000	0.000
182	N	182	ARG	1	0.856	0.934	10.289	0.592	0.592	0.000	0.000	0.000	0.000
183	N	183	SER	0	0.019	0.028	16.393	-0.028	-0.028	0.000	0.000	0.000	0.000
184	N	184	TYR	0	-0.027	-0.034	18.998	0.047	0.047	0.000	0.000	0.000	0.000
185	N	185	ASN	0	0.081	0.115	21.168	-0.021	-0.021	0.000	0.000	0.000	0.000
186	N	186	ARG	1	0.906	0.948	22.661	0.103	0.103	0.000	0.000	0.000	0.000
187	N	187	PHE	0	-0.010	0.000	21.661	-0.027	-0.027	0.000	0.000	0.000	0.000
188	N	188	GLN	0	0.067	0.055	20.266	0.002	0.002	0.000	0.000	0.000	0.000
189	N	189	ILE	0	0.054	0.025	22.785	-0.034	-0.034	0.000	0.000	0.000	0.000
190	N	190	ALA	0	-0.032	-0.003	22.446	0.021	0.021	0.000	0.000	0.000	0.000
191	N	191	THR	0	0.024	-0.002	24.368	-0.022	-0.022	0.000	0.000	0.000	0.000
192	N	192	VAL	0	-0.018	-0.001	25.393	0.012	0.012	0.000	0.000	0.000	0.000
193	N	193	THR	0	0.050	0.027	27.820	0.000	0.000	0.000	0.000	0.000	0.000
194	N	194	GLU	-1	-0.832	-0.917	30.911	-0.082	-0.082	0.000	0.000	0.000	0.000
195	N	195	LYS	1	0.802	0.893	33.455	0.082	0.082	0.000	0.000	0.000	0.000
196	N	196	GLY	0	0.022	0.031	29.669	0.010	0.010	0.000	0.000	0.000	0.000
197	N	197	VAL	0	-0.050	-0.033	23.477	-0.012	-0.012	0.000	0.000	0.000	0.000
198	N	198	GLU	-1	-0.936	-0.955	26.934	-0.083	-0.083	0.000	0.000	0.000	0.000
199	N	199	ILE	0	-0.052	-0.045	21.360	-0.021	-0.021	0.000	0.000	0.000	0.000
200	N	200	GLU	-1	-0.810	-0.875	25.372	-0.105	-0.105	0.000	0.000	0.000	0.000
201	N	201	GLY	0	-0.036	-0.028	25.813	-0.012	-0.012	0.000	0.000	0.000	0.000
202	N	202	PRO	0	-0.042	-0.037	25.184	-0.010	-0.010	0.000	0.000	0.000	0.000
203	N	203	LEU	0	0.051	0.046	25.940	0.015	0.015	0.000	0.000	0.000	0.000
204	N	204	SER	0	-0.050	-0.033	26.356	-0.008	-0.008	0.000	0.000	0.000	0.000
205	N	205	THR	0	-0.027	-0.071	26.825	-0.004	-0.004	0.000	0.000	0.000	0.000
206	N	206	GLU	-1	-0.888	-0.945	29.270	-0.113	-0.113	0.000	0.000	0.000	0.000
207	N	207	THR	0	-0.055	-0.033	29.562	-0.008	-0.008	0.000	0.000	0.000	0.000
208	N	208	ASN	0	0.003	-0.015	32.612	0.012	0.012	0.000	0.000	0.000	0.000
209	N	209	TRP	0	-0.005	-0.015	29.198	-0.010	-0.010	0.000	0.000	0.000	0.000
210	N	210	ASP	-1	-0.815	-0.904	36.033	-0.085	-0.085	0.000	0.000	0.000	0.000
211	N	211	ILE	0	-0.056	-0.041	34.221	0.003	0.003	0.000	0.000	0.000	0.000
212	N	212	ALA	0	-0.023	-0.005	36.891	-0.001	-0.001	0.000	0.000	0.000	0.000
213	N	213	HIS	0	-0.042	-0.023	38.345	0.005	0.005	0.000	0.000	0.000	0.000
214	N	214	MET	0	-0.048	-0.020	40.891	0.001	0.001	0.000	0.000	0.000	0.000
215	N	215	ILE	0	-0.013	0.005	40.230	-0.003	-0.003	0.000	0.000	0.000	0.000
216	N	216	SER	0	-0.010	-0.006	42.159	-0.001	-0.001	0.000	0.000	0.000	0.000
217	N	217	GLY	0	0.003	0.013	44.459	-0.001	-0.001	0.000	0.000	0.000	0.000

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