FMO DATABASE

FMODB ID: 85Q9Y

Calculation Name: 4NC9-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NC9

Chain ID: B

ChEMBL ID:

UniProt ID: A0QWG6

Base Structure: X-ray

Registration Date: 2023-06-22

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	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	375
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5442235.276039
FMO2-HF: Nuclear repulsion	5301940.19558
FMO2-HF: Total energy	-140295.080459
FMO2-MP2: Total energy	-140705.738205

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(B:-1:GLY)

Summations of interaction energy for fragment #1(B:-1:GLY)

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.
-3.45	-1.908	-0.005	-0.788	-0.749	0.004

Interaction energy analysis for fragmet #1(B:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.017 / q_NPA : 0.007

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	B	1	MET	0	0.001	0.010	3.850	0.030	1.405	-0.004	-0.754	-0.617	0.004
4	B	2	ARG	1	0.793	0.892	6.569	1.118	1.118	0.000	0.000	0.000	0.000
5	B	3	ILE	0	-0.001	-0.007	8.685	0.149	0.149	0.000	0.000	0.000	0.000
6	B	4	GLY	0	0.022	0.024	12.402	0.107	0.107	0.000	0.000	0.000	0.000
7	B	5	MET	0	-0.011	-0.003	15.722	-0.035	-0.035	0.000	0.000	0.000	0.000
8	B	6	VAL	0	-0.064	-0.030	18.221	0.050	0.050	0.000	0.000	0.000	0.000
9	B	7	CYS	0	0.022	0.022	22.006	0.004	0.004	0.000	0.000	0.000	0.000
10	B	8	PRO	0	-0.010	0.008	24.505	0.019	0.019	0.000	0.000	0.000	0.000
11	B	9	TYR	0	-0.036	-0.034	27.868	0.029	0.029	0.000	0.000	0.000	0.000
12	B	10	SER	0	-0.017	-0.016	28.594	-0.017	-0.017	0.000	0.000	0.000	0.000
13	B	11	PHE	0	0.105	0.037	23.980	0.007	0.007	0.000	0.000	0.000	0.000
14	B	12	ASP	-1	-0.869	-0.944	29.797	-0.174	-0.174	0.000	0.000	0.000	0.000
15	B	13	VAL	0	-0.039	-0.010	32.591	0.014	0.014	0.000	0.000	0.000	0.000
16	B	14	PRO	0	0.038	0.032	31.134	-0.015	-0.015	0.000	0.000	0.000	0.000
17	B	15	GLY	0	0.036	0.001	30.026	0.013	0.013	0.000	0.000	0.000	0.000
18	B	16	GLY	0	0.026	0.018	27.959	-0.014	-0.014	0.000	0.000	0.000	0.000
19	B	17	VAL	0	0.016	0.011	24.953	-0.019	-0.019	0.000	0.000	0.000	0.000
20	B	18	GLN	0	0.003	-0.015	24.276	-0.037	-0.037	0.000	0.000	0.000	0.000
21	B	19	SER	0	0.046	0.017	24.194	-0.020	-0.020	0.000	0.000	0.000	0.000
22	B	20	HIS	0	0.013	0.018	19.846	-0.010	-0.010	0.000	0.000	0.000	0.000
23	B	21	VAL	0	-0.015	-0.022	20.008	-0.046	-0.046	0.000	0.000	0.000	0.000
24	B	22	LEU	0	-0.029	-0.021	19.338	-0.055	-0.055	0.000	0.000	0.000	0.000
25	B	23	GLN	0	0.099	0.057	19.118	-0.050	-0.050	0.000	0.000	0.000	0.000
26	B	24	LEU	0	0.009	0.020	14.039	-0.043	-0.043	0.000	0.000	0.000	0.000
27	B	25	ALA	0	-0.020	-0.030	14.664	-0.127	-0.127	0.000	0.000	0.000	0.000
28	B	26	GLU	-1	-0.958	-0.969	14.694	-0.552	-0.552	0.000	0.000	0.000	0.000
29	B	27	VAL	0	0.058	0.026	12.515	-0.062	-0.062	0.000	0.000	0.000	0.000
30	B	28	LEU	0	-0.040	-0.025	9.771	-0.177	-0.177	0.000	0.000	0.000	0.000
31	B	29	ARG	1	0.816	0.890	10.027	0.535	0.535	0.000	0.000	0.000	0.000
32	B	30	ASP	-1	-0.885	-0.931	11.393	-0.735	-0.735	0.000	0.000	0.000	0.000
33	B	31	ALA	0	-0.102	-0.041	7.522	0.023	0.023	0.000	0.000	0.000	0.000
34	B	32	GLY	0	-0.028	-0.011	6.545	-0.696	-0.696	0.000	0.000	0.000	0.000
35	B	33	HIS	0	-0.013	-0.013	4.509	-0.239	-0.072	-0.001	-0.034	-0.132	0.000
36	B	34	GLU	-1	-0.844	-0.908	8.534	-0.325	-0.325	0.000	0.000	0.000	0.000
37	B	35	VAL	0	-0.018	0.011	11.175	0.063	0.063	0.000	0.000	0.000	0.000
38	B	36	SER	0	-0.025	-0.010	13.603	0.145	0.145	0.000	0.000	0.000	0.000
39	B	37	VAL	0	0.029	0.008	17.195	-0.009	-0.009	0.000	0.000	0.000	0.000
40	B	38	LEU	0	-0.038	-0.002	20.104	0.054	0.054	0.000	0.000	0.000	0.000
41	B	39	ALA	0	0.065	0.029	23.158	-0.001	-0.001	0.000	0.000	0.000	0.000
42	B	40	PRO	0	-0.026	-0.018	26.287	0.018	0.018	0.000	0.000	0.000	0.000
43	B	41	ALA	0	-0.069	-0.033	29.585	-0.008	-0.008	0.000	0.000	0.000	0.000
44	B	42	SER	0	0.018	0.004	29.658	0.011	0.011	0.000	0.000	0.000	0.000
45	B	43	PRO	0	-0.020	-0.006	31.612	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	44	HIS	1	0.862	0.927	33.745	0.159	0.159	0.000	0.000	0.000	0.000
47	B	45	VAL	0	0.084	0.053	29.792	0.008	0.008	0.000	0.000	0.000	0.000
48	B	46	LYS	1	0.889	0.953	26.690	0.248	0.248	0.000	0.000	0.000	0.000
49	B	47	LEU	0	0.032	0.015	25.229	-0.006	-0.006	0.000	0.000	0.000	0.000
50	B	48	PRO	0	0.047	0.016	21.041	0.028	0.028	0.000	0.000	0.000	0.000
51	B	49	ASP	-1	-0.878	-0.940	18.916	-0.466	-0.466	0.000	0.000	0.000	0.000
52	B	50	TYR	0	0.038	0.024	17.714	0.023	0.023	0.000	0.000	0.000	0.000
53	B	51	VAL	0	-0.013	-0.002	19.649	-0.022	-0.022	0.000	0.000	0.000	0.000
54	B	52	VAL	0	-0.007	0.007	21.556	0.050	0.050	0.000	0.000	0.000	0.000
55	B	53	SER	0	0.029	0.010	24.141	0.010	0.010	0.000	0.000	0.000	0.000
56	B	54	GLY	0	0.050	0.005	27.687	0.002	0.002	0.000	0.000	0.000	0.000
57	B	55	GLY	0	-0.034	0.000	29.028	0.017	0.017	0.000	0.000	0.000	0.000
58	B	56	LYS	1	0.851	0.913	32.523	0.163	0.163	0.000	0.000	0.000	0.000
59	B	57	ALA	0	-0.004	0.013	35.270	0.005	0.005	0.000	0.000	0.000	0.000
60	B	58	VAL	0	0.022	-0.002	37.045	0.005	0.005	0.000	0.000	0.000	0.000
61	B	59	PRO	0	0.018	-0.008	40.800	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	60	ILE	0	-0.013	0.013	40.350	0.004	0.004	0.000	0.000	0.000	0.000
63	B	61	PRO	0	0.058	0.024	41.983	0.004	0.004	0.000	0.000	0.000	0.000
64	B	62	TYR	0	0.002	-0.004	39.518	0.001	0.001	0.000	0.000	0.000	0.000
65	B	63	ASN	0	-0.009	-0.016	42.354	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	64	GLY	0	0.057	0.049	44.445	0.001	0.001	0.000	0.000	0.000	0.000
67	B	65	SER	0	-0.079	-0.034	46.788	0.003	0.003	0.000	0.000	0.000	0.000
68	B	66	VAL	0	0.020	0.007	45.806	0.003	0.003	0.000	0.000	0.000	0.000
69	B	67	ALA	0	0.021	0.011	46.375	-0.004	-0.004	0.000	0.000	0.000	0.000
70	B	68	ARG	1	0.905	0.945	41.932	0.101	0.101	0.000	0.000	0.000	0.000
71	B	69	LEU	0	0.029	0.023	38.988	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	70	ARG	1	0.937	0.965	36.507	0.133	0.133	0.000	0.000	0.000	0.000
73	B	71	PHE	0	0.078	0.041	32.675	0.004	0.004	0.000	0.000	0.000	0.000
74	B	72	GLY	0	0.031	0.025	35.712	0.006	0.006	0.000	0.000	0.000	0.000
75	B	73	PRO	0	0.043	-0.002	35.098	-0.010	-0.010	0.000	0.000	0.000	0.000
76	B	74	ALA	0	-0.014	-0.004	34.380	-0.006	-0.006	0.000	0.000	0.000	0.000
77	B	75	THR	0	0.009	-0.004	30.477	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	76	HIS	0	0.044	0.024	30.225	-0.017	-0.017	0.000	0.000	0.000	0.000
79	B	77	ARG	1	0.934	0.973	29.837	0.149	0.149	0.000	0.000	0.000	0.000
80	B	78	LYS	1	0.887	0.961	25.667	0.259	0.259	0.000	0.000	0.000	0.000
81	B	79	VAL	0	0.046	0.020	25.490	-0.016	-0.016	0.000	0.000	0.000	0.000
82	B	80	LYS	1	0.956	0.983	24.725	0.165	0.165	0.000	0.000	0.000	0.000
83	B	81	LYS	1	0.804	0.899	24.820	0.216	0.216	0.000	0.000	0.000	0.000
84	B	82	TRP	0	-0.025	-0.021	19.057	0.020	0.020	0.000	0.000	0.000	0.000
85	B	83	ILE	0	0.025	0.014	20.174	-0.029	-0.029	0.000	0.000	0.000	0.000
86	B	84	ALA	0	-0.021	-0.008	19.526	-0.022	-0.022	0.000	0.000	0.000	0.000
87	B	85	GLU	-1	-0.893	-0.946	20.179	-0.249	-0.249	0.000	0.000	0.000	0.000
88	B	86	GLY	0	0.023	0.019	17.722	-0.007	-0.007	0.000	0.000	0.000	0.000
89	B	87	ASP	-1	-0.823	-0.905	13.751	-0.531	-0.531	0.000	0.000	0.000	0.000
90	B	88	PHE	0	0.005	0.015	12.818	-0.043	-0.043	0.000	0.000	0.000	0.000
91	B	89	ASP	-1	-0.809	-0.912	8.675	-1.131	-1.131	0.000	0.000	0.000	0.000
92	B	90	VAL	0	0.007	0.000	11.149	0.091	0.091	0.000	0.000	0.000	0.000
93	B	91	LEU	0	-0.048	-0.015	13.489	-0.015	-0.015	0.000	0.000	0.000	0.000
94	B	92	HIS	0	0.038	0.024	15.366	-0.024	-0.024	0.000	0.000	0.000	0.000
95	B	93	ILE	0	-0.048	-0.027	17.370	0.016	0.016	0.000	0.000	0.000	0.000
96	B	94	HIS	0	0.061	0.030	18.205	0.053	0.053	0.000	0.000	0.000	0.000
97	B	95	GLU	-1	-0.794	-0.885	23.078	-0.217	-0.217	0.000	0.000	0.000	0.000
98	B	96	PRO	0	-0.021	-0.008	24.515	0.014	0.014	0.000	0.000	0.000	0.000
99	B	97	ASN	0	0.016	0.008	27.022	0.004	0.004	0.000	0.000	0.000	0.000
100	B	98	ALA	0	0.019	0.021	29.769	0.017	0.017	0.000	0.000	0.000	0.000
101	B	99	PRO	0	-0.035	-0.025	30.838	-0.007	-0.007	0.000	0.000	0.000	0.000
102	B	100	SER	0	-0.075	-0.075	30.190	0.009	0.009	0.000	0.000	0.000	0.000
103	B	101	LEU	0	0.010	-0.009	26.671	0.004	0.004	0.000	0.000	0.000	0.000
104	B	102	SER	0	0.043	0.002	25.232	-0.008	-0.008	0.000	0.000	0.000	0.000
105	B	103	MET	0	0.047	0.042	26.093	0.001	0.001	0.000	0.000	0.000	0.000
106	B	104	LEU	0	-0.084	-0.051	28.659	0.006	0.006	0.000	0.000	0.000	0.000
107	B	105	ALA	0	0.007	-0.005	23.367	0.007	0.007	0.000	0.000	0.000	0.000
108	B	106	LEU	0	0.033	0.018	23.714	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	107	GLN	0	-0.065	-0.039	25.554	0.011	0.011	0.000	0.000	0.000	0.000
110	B	108	ALA	0	-0.094	-0.038	25.956	0.014	0.014	0.000	0.000	0.000	0.000
111	B	109	ALA	0	0.013	0.013	21.432	0.007	0.007	0.000	0.000	0.000	0.000
112	B	110	GLU	-1	-0.892	-0.951	22.019	-0.149	-0.149	0.000	0.000	0.000	0.000
113	B	111	GLY	0	0.026	0.008	18.167	-0.025	-0.025	0.000	0.000	0.000	0.000
114	B	112	PRO	0	0.000	-0.002	13.699	0.027	0.027	0.000	0.000	0.000	0.000
115	B	113	ILE	0	-0.036	-0.009	16.317	-0.057	-0.057	0.000	0.000	0.000	0.000
116	B	114	VAL	0	0.031	0.011	14.434	0.019	0.019	0.000	0.000	0.000	0.000
117	B	115	ALA	0	-0.033	-0.008	17.880	0.001	0.001	0.000	0.000	0.000	0.000
118	B	116	THR	0	0.008	0.003	19.848	-0.021	-0.021	0.000	0.000	0.000	0.000
119	B	117	PHE	0	-0.029	-0.019	21.892	0.012	0.012	0.000	0.000	0.000	0.000
120	B	118	HIS	0	0.050	0.013	22.900	0.016	0.016	0.000	0.000	0.000	0.000
121	B	119	THR	0	-0.019	-0.009	26.787	0.023	0.023	0.000	0.000	0.000	0.000
122	B	120	SER	0	-0.007	0.001	29.898	-0.007	-0.007	0.000	0.000	0.000	0.000
123	B	121	THR	0	-0.027	-0.034	29.707	0.012	0.012	0.000	0.000	0.000	0.000
124	B	122	THR	0	0.028	0.023	27.544	-0.013	-0.013	0.000	0.000	0.000	0.000
125	B	123	LYS	1	0.837	0.913	25.072	0.153	0.153	0.000	0.000	0.000	0.000
126	B	124	SER	0	0.016	0.009	22.846	0.012	0.012	0.000	0.000	0.000	0.000
127	B	125	LEU	0	0.001	0.013	23.113	-0.009	-0.009	0.000	0.000	0.000	0.000
128	B	126	THR	0	-0.008	-0.011	17.568	-0.025	-0.025	0.000	0.000	0.000	0.000
129	B	127	LEU	0	-0.008	0.013	19.539	0.018	0.018	0.000	0.000	0.000	0.000
130	B	128	SER	0	0.013	0.007	16.374	-0.022	-0.022	0.000	0.000	0.000	0.000
131	B	129	VAL	0	0.012	0.000	18.589	0.045	0.045	0.000	0.000	0.000	0.000
132	B	130	PHE	0	0.049	0.031	17.528	-0.027	-0.027	0.000	0.000	0.000	0.000
133	B	131	GLN	0	-0.020	0.004	20.112	0.045	0.045	0.000	0.000	0.000	0.000
134	B	132	GLY	0	0.087	0.045	22.212	-0.006	-0.006	0.000	0.000	0.000	0.000
135	B	133	ILE	0	-0.072	-0.034	24.734	0.009	0.009	0.000	0.000	0.000	0.000
136	B	134	LEU	0	0.081	0.022	21.895	0.004	0.004	0.000	0.000	0.000	0.000
137	B	135	ARG	1	0.912	0.954	24.147	0.049	0.049	0.000	0.000	0.000	0.000
138	B	136	PRO	0	0.016	-0.008	22.728	0.016	0.016	0.000	0.000	0.000	0.000
139	B	137	TYR	0	0.062	0.061	22.284	0.001	0.001	0.000	0.000	0.000	0.000
140	B	138	HIS	0	-0.030	0.013	23.472	0.023	0.023	0.000	0.000	0.000	0.000
141	B	139	GLU	-1	-0.835	-0.910	23.647	0.012	0.012	0.000	0.000	0.000	0.000
142	B	140	LYS	1	0.766	0.865	24.519	0.007	0.007	0.000	0.000	0.000	0.000
143	B	141	ILE	0	0.050	0.041	30.458	0.002	0.002	0.000	0.000	0.000	0.000
144	B	142	ILE	0	0.030	0.010	33.340	-0.004	-0.004	0.000	0.000	0.000	0.000
145	B	143	GLY	0	0.015	0.006	36.725	0.000	0.000	0.000	0.000	0.000	0.000
146	B	144	ARG	1	0.911	0.953	38.413	-0.012	-0.012	0.000	0.000	0.000	0.000
147	B	145	ILE	0	-0.037	-0.023	36.131	0.003	0.003	0.000	0.000	0.000	0.000
148	B	146	ALA	0	0.024	0.023	33.355	-0.001	-0.001	0.000	0.000	0.000	0.000
149	B	147	VAL	0	0.031	0.006	29.095	0.005	0.005	0.000	0.000	0.000	0.000
150	B	148	SER	0	-0.052	-0.054	28.255	-0.007	-0.007	0.000	0.000	0.000	0.000
151	B	149	ASP	-1	-0.823	-0.899	21.852	0.093	0.093	0.000	0.000	0.000	0.000
152	B	150	LEU	0	0.004	-0.016	24.595	-0.010	-0.010	0.000	0.000	0.000	0.000
153	B	151	ALA	0	0.008	0.025	21.794	-0.006	-0.006	0.000	0.000	0.000	0.000
154	B	152	ARG	1	0.965	0.972	15.953	-0.031	-0.031	0.000	0.000	0.000	0.000
155	B	153	ARG	1	0.761	0.860	20.711	0.006	0.006	0.000	0.000	0.000	0.000
156	B	154	TRP	0	0.016	-0.010	22.944	-0.019	-0.019	0.000	0.000	0.000	0.000
157	B	155	GLN	0	-0.027	-0.013	16.228	0.000	0.000	0.000	0.000	0.000	0.000
158	B	156	MET	0	-0.011	-0.010	17.946	-0.015	-0.015	0.000	0.000	0.000	0.000
159	B	157	GLU	-1	-0.851	-0.913	19.851	-0.054	-0.054	0.000	0.000	0.000	0.000
160	B	158	ALA	0	-0.042	-0.005	18.812	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	159	LEU	0	-0.055	-0.001	15.053	-0.014	-0.014	0.000	0.000	0.000	0.000
162	B	160	GLY	0	0.013	-0.005	17.986	-0.009	-0.009	0.000	0.000	0.000	0.000
163	B	161	SER	0	-0.046	-0.039	17.611	0.004	0.004	0.000	0.000	0.000	0.000
164	B	162	ASP	-1	-0.903	-0.956	19.691	-0.149	-0.149	0.000	0.000	0.000	0.000
165	B	163	ALA	0	-0.075	-0.048	22.736	-0.001	-0.001	0.000	0.000	0.000	0.000
166	B	164	VAL	0	0.056	0.042	18.271	0.018	0.018	0.000	0.000	0.000	0.000
167	B	165	GLU	-1	-0.828	-0.901	21.363	-0.185	-0.185	0.000	0.000	0.000	0.000
168	B	166	ILE	0	-0.049	-0.021	16.847	-0.005	-0.005	0.000	0.000	0.000	0.000
169	B	167	PRO	0	-0.049	-0.013	19.970	0.021	0.021	0.000	0.000	0.000	0.000
170	B	168	ASN	0	-0.010	-0.012	21.063	-0.045	-0.045	0.000	0.000	0.000	0.000
171	B	169	GLY	0	0.014	0.008	19.906	0.017	0.017	0.000	0.000	0.000	0.000
172	B	170	VAL	0	-0.009	-0.004	20.843	0.016	0.016	0.000	0.000	0.000	0.000
173	B	171	ASP	-1	-0.842	-0.906	19.890	-0.352	-0.352	0.000	0.000	0.000	0.000
174	B	172	VAL	0	0.031	0.008	21.305	0.029	0.029	0.000	0.000	0.000	0.000
175	B	173	ALA	0	0.046	0.031	21.803	0.023	0.023	0.000	0.000	0.000	0.000
176	B	174	SER	0	-0.070	-0.048	23.273	0.023	0.023	0.000	0.000	0.000	0.000
177	B	175	PHE	0	-0.016	-0.017	25.119	0.016	0.016	0.000	0.000	0.000	0.000
178	B	176	ALA	0	0.021	0.013	26.148	0.014	0.014	0.000	0.000	0.000	0.000
179	B	177	ASP	-1	-0.931	-0.974	25.420	-0.127	-0.127	0.000	0.000	0.000	0.000
180	B	178	ALA	0	-0.024	0.006	28.373	0.005	0.005	0.000	0.000	0.000	0.000
181	B	179	PRO	0	-0.036	-0.017	29.914	0.013	0.013	0.000	0.000	0.000	0.000
182	B	180	LEU	0	0.032	0.035	33.023	-0.003	-0.003	0.000	0.000	0.000	0.000
183	B	181	LEU	0	-0.021	0.002	36.498	0.001	0.001	0.000	0.000	0.000	0.000
184	B	182	ASP	-1	-0.933	-0.984	38.581	-0.079	-0.079	0.000	0.000	0.000	0.000
185	B	183	GLY	0	-0.046	-0.029	42.040	0.000	0.000	0.000	0.000	0.000	0.000
186	B	184	TYR	0	-0.109	-0.053	40.840	0.002	0.002	0.000	0.000	0.000	0.000
187	B	185	PRO	0	0.044	0.004	40.470	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	186	ARG	1	0.818	0.897	43.021	0.061	0.061	0.000	0.000	0.000	0.000
189	B	187	GLU	-1	-0.922	-0.958	46.767	-0.045	-0.045	0.000	0.000	0.000	0.000
190	B	188	GLY	0	-0.031	-0.012	49.558	0.001	0.001	0.000	0.000	0.000	0.000
191	B	189	ARG	1	0.799	0.893	45.624	0.051	0.051	0.000	0.000	0.000	0.000
192	B	190	THR	0	-0.080	-0.047	43.194	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	191	VAL	0	-0.002	0.003	43.219	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	192	LEU	0	-0.011	0.010	37.480	0.000	0.000	0.000	0.000	0.000	0.000
195	B	193	PHE	0	0.002	0.000	41.071	-0.002	-0.002	0.000	0.000	0.000	0.000
196	B	194	LEU	0	0.038	0.009	35.109	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	195	GLY	0	-0.009	-0.017	39.027	-0.003	-0.003	0.000	0.000	0.000	0.000
198	B	196	ARG	1	0.731	0.841	39.931	0.109	0.109	0.000	0.000	0.000	0.000
199	B	197	TYR	0	0.038	-0.004	42.614	-0.001	-0.001	0.000	0.000	0.000	0.000
200	B	198	ASP	-1	-0.756	-0.842	45.662	-0.093	-0.093	0.000	0.000	0.000	0.000
201	B	199	GLU	-1	-0.823	-0.900	41.641	-0.117	-0.117	0.000	0.000	0.000	0.000
202	B	200	PRO	0	0.060	0.032	45.943	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	201	ARG	1	0.853	0.912	40.881	0.115	0.115	0.000	0.000	0.000	0.000
204	B	202	LYS	1	0.821	0.898	39.279	0.118	0.118	0.000	0.000	0.000	0.000
205	B	203	GLY	0	0.056	0.036	43.539	0.000	0.000	0.000	0.000	0.000	0.000
206	B	204	MET	0	0.010	0.006	46.544	0.002	0.002	0.000	0.000	0.000	0.000
207	B	205	ALA	0	0.010	0.004	47.700	0.002	0.002	0.000	0.000	0.000	0.000
208	B	206	VAL	0	0.013	0.019	48.548	0.003	0.003	0.000	0.000	0.000	0.000
209	B	207	LEU	0	0.021	0.000	45.565	0.002	0.002	0.000	0.000	0.000	0.000
210	B	208	LEU	0	-0.034	-0.011	49.392	0.002	0.002	0.000	0.000	0.000	0.000
211	B	209	ALA	0	0.027	0.001	52.411	0.003	0.003	0.000	0.000	0.000	0.000
212	B	210	ALA	0	-0.015	-0.004	50.986	0.003	0.003	0.000	0.000	0.000	0.000
213	B	211	LEU	0	-0.008	0.009	51.482	0.002	0.002	0.000	0.000	0.000	0.000
214	B	212	PRO	0	0.029	0.007	53.473	0.002	0.002	0.000	0.000	0.000	0.000
215	B	213	LYS	1	0.786	0.866	55.714	0.048	0.048	0.000	0.000	0.000	0.000
216	B	214	LEU	0	-0.003	-0.002	49.379	0.001	0.001	0.000	0.000	0.000	0.000
217	B	215	VAL	0	0.018	0.009	53.681	0.001	0.001	0.000	0.000	0.000	0.000
218	B	216	ALA	0	-0.032	-0.012	55.383	0.002	0.002	0.000	0.000	0.000	0.000
219	B	217	ARG	1	0.773	0.861	54.085	0.043	0.043	0.000	0.000	0.000	0.000
220	B	218	PHE	0	0.010	0.010	51.410	0.001	0.001	0.000	0.000	0.000	0.000
221	B	219	PRO	0	0.024	0.004	53.896	-0.002	-0.002	0.000	0.000	0.000	0.000
222	B	220	ASP	-1	-0.824	-0.887	52.272	-0.051	-0.051	0.000	0.000	0.000	0.000
223	B	221	VAL	0	-0.013	0.019	48.719	-0.002	-0.002	0.000	0.000	0.000	0.000
224	B	222	GLU	-1	-0.820	-0.894	45.531	-0.073	-0.073	0.000	0.000	0.000	0.000
225	B	223	ILE	0	0.013	0.007	46.546	-0.003	-0.003	0.000	0.000	0.000	0.000
226	B	224	LEU	0	0.027	0.008	40.786	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	225	ILE	0	-0.021	-0.004	43.015	-0.003	-0.003	0.000	0.000	0.000	0.000
228	B	226	VAL	0	0.031	0.019	36.954	-0.001	-0.001	0.000	0.000	0.000	0.000
229	B	227	GLY	0	-0.002	-0.013	39.615	-0.004	-0.004	0.000	0.000	0.000	0.000
230	B	228	ARG	1	0.782	0.858	40.560	0.099	0.099	0.000	0.000	0.000	0.000
231	B	229	GLY	0	0.060	0.026	42.971	-0.003	-0.003	0.000	0.000	0.000	0.000
232	B	230	ASP	-1	-0.889	-0.932	46.296	-0.074	-0.074	0.000	0.000	0.000	0.000
233	B	231	GLU	-1	-0.787	-0.880	47.547	-0.085	-0.085	0.000	0.000	0.000	0.000
234	B	232	ASP	-1	-0.888	-0.940	50.956	-0.063	-0.063	0.000	0.000	0.000	0.000
235	B	233	GLU	-1	-0.971	-0.985	53.487	-0.067	-0.067	0.000	0.000	0.000	0.000
236	B	234	LEU	0	-0.041	-0.022	49.528	0.001	0.001	0.000	0.000	0.000	0.000
237	B	235	ARG	1	0.899	0.940	50.679	0.069	0.069	0.000	0.000	0.000	0.000
238	B	236	GLU	-1	-0.924	-0.955	54.861	-0.050	-0.050	0.000	0.000	0.000	0.000
239	B	237	GLN	0	-0.080	-0.045	55.197	0.002	0.002	0.000	0.000	0.000	0.000
240	B	238	ALA	0	-0.036	-0.013	53.983	0.001	0.001	0.000	0.000	0.000	0.000
241	B	239	GLY	0	0.015	0.018	56.107	0.002	0.002	0.000	0.000	0.000	0.000
242	B	240	ASP	-1	-0.939	-0.982	58.793	-0.047	-0.047	0.000	0.000	0.000	0.000
243	B	241	LEU	0	0.015	0.006	55.941	0.000	0.000	0.000	0.000	0.000	0.000
244	B	242	ALA	0	-0.001	-0.003	54.475	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	243	GLY	0	-0.043	-0.022	54.234	-0.002	-0.002	0.000	0.000	0.000	0.000
246	B	244	HIS	0	-0.052	-0.022	52.137	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	245	LEU	0	-0.043	-0.011	49.385	-0.003	-0.003	0.000	0.000	0.000	0.000
248	B	246	ARG	1	0.919	0.950	44.550	0.080	0.080	0.000	0.000	0.000	0.000
249	B	247	PHE	0	-0.037	-0.031	45.111	-0.001	-0.001	0.000	0.000	0.000	0.000
250	B	248	LEU	0	0.020	0.025	39.665	0.001	0.001	0.000	0.000	0.000	0.000
251	B	249	GLY	0	0.004	0.018	41.810	-0.003	-0.003	0.000	0.000	0.000	0.000
252	B	250	GLN	0	-0.133	-0.072	35.836	0.000	0.000	0.000	0.000	0.000	0.000
253	B	251	VAL	0	0.030	0.022	35.749	0.003	0.003	0.000	0.000	0.000	0.000
254	B	252	ASP	-1	-0.834	-0.899	31.588	-0.162	-0.162	0.000	0.000	0.000	0.000
255	B	253	ASP	-1	-0.880	-0.959	27.004	-0.226	-0.226	0.000	0.000	0.000	0.000
256	B	254	ALA	0	0.043	0.032	28.919	0.004	0.004	0.000	0.000	0.000	0.000
257	B	255	THR	0	-0.004	-0.032	30.166	0.012	0.012	0.000	0.000	0.000	0.000
258	B	256	LYS	1	0.759	0.865	30.221	0.195	0.195	0.000	0.000	0.000	0.000
259	B	257	ALA	0	0.028	0.013	29.476	0.008	0.008	0.000	0.000	0.000	0.000
260	B	258	SER	0	-0.009	-0.020	31.487	0.004	0.004	0.000	0.000	0.000	0.000
261	B	259	ALA	0	-0.032	-0.010	33.855	0.009	0.009	0.000	0.000	0.000	0.000
262	B	260	MET	0	-0.086	-0.052	32.664	0.002	0.002	0.000	0.000	0.000	0.000
263	B	261	ARG	1	0.873	0.957	31.252	0.121	0.121	0.000	0.000	0.000	0.000
264	B	262	SER	0	-0.038	-0.029	34.844	0.008	0.008	0.000	0.000	0.000	0.000
265	B	263	ALA	0	-0.028	-0.015	38.217	0.006	0.006	0.000	0.000	0.000	0.000
266	B	264	ASP	-1	-0.806	-0.895	39.054	-0.068	-0.068	0.000	0.000	0.000	0.000
267	B	265	VAL	0	-0.029	-0.027	40.304	0.001	0.001	0.000	0.000	0.000	0.000
268	B	266	TYR	0	0.014	0.015	36.456	-0.003	-0.003	0.000	0.000	0.000	0.000
269	B	267	CYS	0	-0.029	-0.018	39.282	0.003	0.003	0.000	0.000	0.000	0.000
270	B	268	ALA	0	-0.016	-0.016	38.848	-0.004	-0.004	0.000	0.000	0.000	0.000
271	B	269	PRO	0	0.018	0.004	40.963	0.001	0.001	0.000	0.000	0.000	0.000
272	B	270	HIS	0	0.001	0.019	39.299	0.006	0.006	0.000	0.000	0.000	0.000
273	B	271	LEU	0	0.082	0.055	42.965	0.002	0.002	0.000	0.000	0.000	0.000
274	B	272	GLY	0	0.032	0.031	43.062	-0.002	-0.002	0.000	0.000	0.000	0.000
275	B	273	GLY	0	-0.069	-0.042	40.456	-0.003	-0.003	0.000	0.000	0.000	0.000
276	B	274	GLU	-1	-0.799	-0.897	36.630	-0.124	-0.124	0.000	0.000	0.000	0.000
277	B	275	SER	0	-0.016	-0.019	33.366	-0.006	-0.006	0.000	0.000	0.000	0.000
278	B	276	PHE	0	-0.024	-0.014	33.367	-0.012	-0.012	0.000	0.000	0.000	0.000
279	B	277	GLY	0	0.025	0.014	33.426	-0.001	-0.001	0.000	0.000	0.000	0.000
280	B	278	ILE	0	-0.001	-0.011	26.227	0.002	0.002	0.000	0.000	0.000	0.000
281	B	279	VAL	0	0.019	0.017	30.093	-0.003	-0.003	0.000	0.000	0.000	0.000
282	B	280	LEU	0	-0.005	0.008	32.406	0.005	0.005	0.000	0.000	0.000	0.000
283	B	281	VAL	0	-0.002	-0.005	26.841	0.005	0.005	0.000	0.000	0.000	0.000
284	B	282	GLU	-1	-0.777	-0.867	28.001	-0.198	-0.198	0.000	0.000	0.000	0.000
285	B	283	ALA	0	-0.008	0.002	29.584	0.004	0.004	0.000	0.000	0.000	0.000
286	B	284	MET	0	-0.016	-0.005	30.611	0.008	0.008	0.000	0.000	0.000	0.000
287	B	285	ALA	0	-0.021	-0.014	26.637	0.005	0.005	0.000	0.000	0.000	0.000
288	B	286	ALA	0	-0.037	-0.015	28.522	0.000	0.000	0.000	0.000	0.000	0.000
289	B	287	GLY	0	0.018	0.018	30.968	0.008	0.008	0.000	0.000	0.000	0.000
290	B	288	THR	0	-0.066	-0.041	32.702	0.009	0.009	0.000	0.000	0.000	0.000
291	B	289	ALA	0	-0.003	0.003	35.508	-0.003	-0.003	0.000	0.000	0.000	0.000
292	B	290	VAL	0	0.007	0.001	35.226	-0.002	-0.002	0.000	0.000	0.000	0.000
293	B	291	VAL	0	-0.016	-0.003	38.543	0.005	0.005	0.000	0.000	0.000	0.000
294	B	292	ALA	0	-0.006	-0.008	39.627	-0.003	-0.003	0.000	0.000	0.000	0.000
295	B	293	SER	0	0.045	-0.005	41.758	0.004	0.004	0.000	0.000	0.000	0.000
296	B	294	ASP	-1	-0.849	-0.907	41.800	-0.077	-0.077	0.000	0.000	0.000	0.000
297	B	295	LEU	0	-0.046	-0.014	39.837	0.001	0.001	0.000	0.000	0.000	0.000
298	B	296	ASP	-1	-0.851	-0.930	38.592	-0.090	-0.090	0.000	0.000	0.000	0.000
299	B	297	ALA	0	-0.068	-0.040	34.459	-0.003	-0.003	0.000	0.000	0.000	0.000
300	B	298	PHE	0	0.001	-0.012	34.994	-0.007	-0.007	0.000	0.000	0.000	0.000
301	B	299	ARG	1	0.846	0.886	36.733	0.073	0.073	0.000	0.000	0.000	0.000
302	B	300	ARG	1	0.815	0.894	33.273	0.123	0.123	0.000	0.000	0.000	0.000
303	B	301	VAL	0	-0.053	-0.021	31.006	-0.005	-0.005	0.000	0.000	0.000	0.000
304	B	302	LEU	0	0.035	0.012	32.686	-0.002	-0.002	0.000	0.000	0.000	0.000
305	B	303	ALA	0	-0.023	-0.013	33.834	0.007	0.007	0.000	0.000	0.000	0.000
306	B	304	ASP	-1	-0.858	-0.933	35.626	-0.073	-0.073	0.000	0.000	0.000	0.000
307	B	305	GLY	0	-0.019	0.003	38.834	0.005	0.005	0.000	0.000	0.000	0.000
308	B	306	ASP	-1	-0.911	-0.933	36.391	-0.061	-0.061	0.000	0.000	0.000	0.000
309	B	307	ALA	0	0.024	0.001	34.147	0.002	0.002	0.000	0.000	0.000	0.000
310	B	308	GLY	0	0.004	-0.003	36.097	-0.004	-0.004	0.000	0.000	0.000	0.000
311	B	309	ARG	1	0.859	0.943	38.786	0.061	0.061	0.000	0.000	0.000	0.000
312	B	310	LEU	0	0.017	0.017	39.627	-0.003	-0.003	0.000	0.000	0.000	0.000
313	B	311	VAL	0	-0.006	0.003	43.289	0.005	0.005	0.000	0.000	0.000	0.000
314	B	312	PRO	0	-0.005	-0.002	46.223	-0.004	-0.004	0.000	0.000	0.000	0.000
315	B	313	VAL	0	0.014	-0.006	46.195	-0.002	-0.002	0.000	0.000	0.000	0.000
316	B	314	ASP	-1	-0.928	-0.973	48.473	-0.063	-0.063	0.000	0.000	0.000	0.000
317	B	315	ASP	-1	-0.840	-0.906	50.513	-0.052	-0.052	0.000	0.000	0.000	0.000
318	B	316	ALA	0	0.054	0.012	50.987	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	317	ASP	-1	-0.834	-0.887	52.622	-0.046	-0.046	0.000	0.000	0.000	0.000
320	B	318	GLY	0	0.019	0.004	51.556	0.001	0.001	0.000	0.000	0.000	0.000
321	B	319	MET	0	-0.026	-0.007	45.272	-0.001	-0.001	0.000	0.000	0.000	0.000
322	B	320	ALA	0	0.018	0.008	49.281	-0.001	-0.001	0.000	0.000	0.000	0.000
323	B	321	ALA	0	-0.018	-0.011	51.442	0.001	0.001	0.000	0.000	0.000	0.000
324	B	322	ALA	0	-0.062	-0.028	46.534	0.001	0.001	0.000	0.000	0.000	0.000
325	B	323	LEU	0	0.009	-0.007	45.149	0.000	0.000	0.000	0.000	0.000	0.000
326	B	324	ILE	0	0.009	0.009	47.792	0.001	0.001	0.000	0.000	0.000	0.000
327	B	325	GLY	0	-0.014	-0.008	49.943	0.001	0.001	0.000	0.000	0.000	0.000
328	B	326	ILE	0	-0.024	-0.018	43.144	0.001	0.001	0.000	0.000	0.000	0.000
329	B	327	LEU	0	0.028	0.020	45.236	-0.001	-0.001	0.000	0.000	0.000	0.000
330	B	328	GLU	-1	-0.858	-0.884	47.424	-0.040	-0.040	0.000	0.000	0.000	0.000
331	B	329	ASP	-1	-0.843	-0.923	47.563	-0.041	-0.041	0.000	0.000	0.000	0.000
332	B	330	ASP	-1	-0.737	-0.858	44.689	-0.053	-0.053	0.000	0.000	0.000	0.000
333	B	331	GLN	0	-0.080	-0.037	43.355	-0.001	-0.001	0.000	0.000	0.000	0.000
334	B	332	LEU	0	-0.034	-0.006	42.927	-0.002	-0.002	0.000	0.000	0.000	0.000
335	B	333	ARG	1	0.766	0.864	40.914	0.057	0.057	0.000	0.000	0.000	0.000
336	B	334	ALA	0	0.033	0.016	39.041	-0.005	-0.005	0.000	0.000	0.000	0.000
337	B	335	GLY	0	0.027	0.010	37.998	-0.002	-0.002	0.000	0.000	0.000	0.000
338	B	336	TYR	0	-0.032	-0.012	37.920	0.000	0.000	0.000	0.000	0.000	0.000
339	B	337	VAL	0	0.050	0.033	34.210	-0.005	-0.005	0.000	0.000	0.000	0.000
340	B	338	ALA	0	-0.013	0.008	33.549	-0.007	-0.007	0.000	0.000	0.000	0.000
341	B	339	ARG	1	0.815	0.880	32.598	0.058	0.058	0.000	0.000	0.000	0.000
342	B	340	ALA	0	-0.004	-0.011	32.412	-0.007	-0.007	0.000	0.000	0.000	0.000
343	B	341	SER	0	-0.014	-0.019	29.297	-0.012	-0.012	0.000	0.000	0.000	0.000
344	B	342	GLU	-1	-0.921	-0.963	27.862	-0.086	-0.086	0.000	0.000	0.000	0.000
345	B	343	ARG	1	0.766	0.881	27.504	0.105	0.105	0.000	0.000	0.000	0.000
346	B	344	VAL	0	0.007	0.014	24.908	-0.015	-0.015	0.000	0.000	0.000	0.000
347	B	345	HIS	0	0.000	0.008	22.973	-0.027	-0.027	0.000	0.000	0.000	0.000
348	B	346	ARG	1	0.849	0.937	21.489	0.168	0.168	0.000	0.000	0.000	0.000
349	B	347	TYR	0	-0.017	-0.040	22.213	-0.004	-0.004	0.000	0.000	0.000	0.000
350	B	348	ASP	-1	-0.733	-0.825	17.793	-0.382	-0.382	0.000	0.000	0.000	0.000
351	B	349	TRP	0	0.030	-0.005	16.144	-0.058	-0.058	0.000	0.000	0.000	0.000
352	B	350	SER	0	-0.043	-0.021	13.590	-0.094	-0.094	0.000	0.000	0.000	0.000
353	B	351	VAL	0	-0.007	-0.009	13.346	-0.069	-0.069	0.000	0.000	0.000	0.000
354	B	352	VAL	0	-0.004	-0.006	15.177	-0.031	-0.031	0.000	0.000	0.000	0.000
355	B	353	SER	0	-0.018	-0.028	11.978	-0.070	-0.070	0.000	0.000	0.000	0.000
356	B	354	ALA	0	0.057	0.037	10.511	-0.140	-0.140	0.000	0.000	0.000	0.000
357	B	355	GLN	0	-0.081	-0.038	11.578	0.057	0.057	0.000	0.000	0.000	0.000
358	B	356	ILE	0	0.004	0.000	13.088	0.021	0.021	0.000	0.000	0.000	0.000
359	B	357	MET	0	0.009	0.017	6.808	-0.056	-0.056	0.000	0.000	0.000	0.000
360	B	358	ARG	1	0.956	0.971	9.840	0.449	0.449	0.000	0.000	0.000	0.000
361	B	359	VAL	0	-0.038	-0.009	11.358	0.085	0.085	0.000	0.000	0.000	0.000
362	B	360	TYR	0	-0.017	-0.044	9.563	0.065	0.065	0.000	0.000	0.000	0.000
363	B	361	GLU	-1	-0.863	-0.945	6.283	-1.098	-1.098	0.000	0.000	0.000	0.000
364	B	362	THR	0	-0.095	-0.024	10.030	0.177	0.177	0.000	0.000	0.000	0.000
365	B	363	VAL	0	-0.056	-0.034	12.907	0.076	0.076	0.000	0.000	0.000	0.000
366	B	364	SER	0	-0.019	-0.011	9.357	-0.047	-0.047	0.000	0.000	0.000	0.000
367	B	365	GLY	0	0.018	0.034	10.174	0.044	0.044	0.000	0.000	0.000	0.000
368	B	366	ALA	0	0.037	0.014	10.039	0.055	0.055	0.000	0.000	0.000	0.000
369	B	367	GLY	0	-0.058	-0.050	11.391	0.078	0.078	0.000	0.000	0.000	0.000
370	B	368	ILE	0	-0.069	-0.038	12.012	-0.090	-0.090	0.000	0.000	0.000	0.000
371	B	369	LYS	1	0.882	0.948	10.547	0.529	0.529	0.000	0.000	0.000	0.000
372	B	370	VAL	0	-0.047	-0.010	14.547	0.061	0.061	0.000	0.000	0.000	0.000
373	B	371	GLN	0	-0.030	-0.020	17.130	0.014	0.014	0.000	0.000	0.000	0.000
374	B	372	VAL	0	-0.030	-0.024	20.528	-0.007	-0.007	0.000	0.000	0.000	0.000
375	B	373	SER	0	-0.070	-0.021	24.242	0.030	0.030	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:-1:GLY)