FMO DATABASE

FMODB ID: Z6MNN

Calculation Name: 4NF7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NF7

Chain ID: A

ChEMBL ID:

UniProt ID: E0RXM0

Base Structure: X-ray

Registration Date: 2023-09-20

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	363
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6507023.957485
FMO2-HF: Nuclear repulsion	6359582.869542
FMO2-HF: Total energy	-147441.087943
FMO2-MP2: Total energy	-147867.441131

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:32:GLY)

Summations of interaction energy for fragment #1(A:32: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.
2.279	4.34	-0.008	-0.912	-1.138	0

Interaction energy analysis for fragmet #1(A:32:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : -0.004

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].
3	A	34	GLY	0	0.044	0.040	3.358	-1.074	0.690	-0.005	-0.879	-0.879
4	A	35	THR	0	-0.028	-0.050	5.354	0.630	0.640	-0.001	-0.002	-0.006
5	A	36	ASP	-1	-0.915	-0.941	8.830	-0.540	-0.540	0.000	0.000	0.000
6	A	37	ARG	1	0.931	0.968	10.316	-0.184	-0.184	0.000	0.000	0.000
7	A	38	SER	0	-0.010	-0.002	13.075	0.031	0.031	0.000	0.000	0.000
8	A	39	ALA	0	0.087	0.008	16.034	0.033	0.033	0.000	0.000	0.000
9	A	40	THR	0	-0.010	-0.008	17.921	0.021	0.021	0.000	0.000	0.000
10	A	41	GLN	0	-0.006	0.005	15.399	0.004	0.004	0.000	0.000	0.000
11	A	42	VAL	0	0.006	0.013	13.070	0.027	0.027	0.000	0.000	0.000
12	A	43	VAL	0	0.004	-0.008	15.609	0.022	0.022	0.000	0.000	0.000
13	A	44	SER	0	-0.054	-0.051	19.121	-0.007	-0.007	0.000	0.000	0.000
14	A	45	ASP	-1	-0.880	-0.903	14.327	0.363	0.363	0.000	0.000	0.000
15	A	46	MET	0	-0.057	0.004	16.216	0.021	0.021	0.000	0.000	0.000
16	A	47	ARG	1	0.904	0.972	18.593	-0.180	-0.180	0.000	0.000	0.000
17	A	48	VAL	0	-0.036	-0.034	21.344	-0.025	-0.025	0.000	0.000	0.000
18	A	49	GLY	0	0.012	-0.005	21.503	0.027	0.027	0.000	0.000	0.000
19	A	50	TRP	0	-0.034	-0.024	22.018	-0.017	-0.017	0.000	0.000	0.000
20	A	51	ASN	0	-0.004	-0.020	22.614	0.025	0.025	0.000	0.000	0.000
21	A	52	ILE	0	-0.012	0.003	20.518	-0.009	-0.009	0.000	0.000	0.000
22	A	53	GLY	0	0.020	0.009	24.876	-0.004	-0.004	0.000	0.000	0.000
23	A	54	ASN	0	-0.026	-0.021	28.221	0.000	0.000	0.000	0.000	0.000
24	A	55	SER	0	0.028	0.017	25.507	-0.006	-0.006	0.000	0.000	0.000
25	A	56	LEU	0	0.006	0.000	22.114	-0.009	-0.009	0.000	0.000	0.000
26	A	57	ASP	-1	-0.756	-0.863	26.124	0.128	0.128	0.000	0.000	0.000
27	A	58	SER	0	0.005	0.014	27.976	-0.012	-0.012	0.000	0.000	0.000
28	A	59	PHE	0	-0.036	-0.011	30.655	0.002	0.002	0.000	0.000	0.000
29	A	60	GLY	0	0.013	0.006	32.983	-0.003	-0.003	0.000	0.000	0.000
30	A	61	GLN	0	-0.012	-0.023	36.044	0.000	0.000	0.000	0.000	0.000
31	A	62	SER	0	0.041	-0.009	37.503	-0.001	-0.001	0.000	0.000	0.000
32	A	63	TYR	0	-0.061	-0.029	38.544	-0.001	-0.001	0.000	0.000	0.000
33	A	64	ASN	0	-0.061	-0.035	38.273	-0.004	-0.004	0.000	0.000	0.000
34	A	65	PHE	0	-0.071	0.029	35.049	0.003	0.003	0.000	0.000	0.000
35	A	66	PRO	0	-0.049	-0.022	32.353	-0.004	-0.004	0.000	0.000	0.000
36	A	67	TYR	0	0.063	0.014	32.130	-0.002	-0.002	0.000	0.000	0.000
37	A	68	THR	0	-0.019	-0.023	31.539	0.004	0.004	0.000	0.000	0.000
38	A	69	SER	0	-0.043	-0.022	30.570	0.001	0.001	0.000	0.000	0.000
39	A	70	LEU	0	0.014	-0.006	25.206	-0.001	-0.001	0.000	0.000	0.000
40	A	71	ASN	0	0.022	-0.003	29.357	-0.006	-0.006	0.000	0.000	0.000
41	A	72	GLU	-1	-0.775	-0.854	24.989	0.160	0.160	0.000	0.000	0.000
42	A	73	THR	0	-0.005	-0.008	28.829	0.001	0.001	0.000	0.000	0.000
43	A	74	TYR	0	-0.049	-0.010	31.744	-0.007	-0.007	0.000	0.000	0.000
44	A	75	TRP	0	-0.021	-0.009	32.661	-0.003	-0.003	0.000	0.000	0.000
45	A	76	GLY	0	-0.003	0.005	34.996	0.000	0.000	0.000	0.000	0.000
46	A	77	ASN	0	-0.049	-0.006	30.530	-0.004	-0.004	0.000	0.000	0.000
47	A	78	PRO	0	-0.001	0.001	29.442	0.000	0.000	0.000	0.000	0.000
48	A	79	ALA	0	0.024	0.009	26.043	0.006	0.006	0.000	0.000	0.000
49	A	80	THR	0	-0.003	0.001	21.479	0.001	0.001	0.000	0.000	0.000
50	A	81	THR	0	0.034	0.018	22.769	0.007	0.007	0.000	0.000	0.000
51	A	82	LYS	1	0.868	0.924	15.495	-0.319	-0.319	0.000	0.000	0.000
52	A	83	ALA	0	0.022	0.008	20.192	0.009	0.009	0.000	0.000	0.000
53	A	84	LEU	0	0.020	0.016	23.104	-0.002	-0.002	0.000	0.000	0.000
54	A	85	ILE	0	0.036	-0.004	17.607	0.000	0.000	0.000	0.000	0.000
55	A	86	ASP	-1	-0.801	-0.876	18.650	0.286	0.286	0.000	0.000	0.000
56	A	87	GLU	-1	-0.852	-0.916	20.661	0.148	0.148	0.000	0.000	0.000
57	A	88	VAL	0	-0.027	-0.006	21.662	-0.007	-0.007	0.000	0.000	0.000
58	A	89	ALA	0	0.051	0.011	18.506	-0.003	-0.003	0.000	0.000	0.000
59	A	90	LYS	1	0.784	0.879	20.317	-0.165	-0.165	0.000	0.000	0.000
60	A	91	ALA	0	-0.054	-0.010	22.804	-0.013	-0.013	0.000	0.000	0.000
61	A	92	GLY	0	0.010	-0.004	22.462	-0.016	-0.016	0.000	0.000	0.000
62	A	93	PHE	0	-0.063	-0.022	21.518	0.000	0.000	0.000	0.000	0.000
63	A	94	ASN	0	0.053	0.017	16.399	-0.006	-0.006	0.000	0.000	0.000
64	A	95	THR	0	-0.011	-0.008	16.206	0.070	0.070	0.000	0.000	0.000
65	A	96	ILE	0	0.019	0.007	17.412	-0.041	-0.041	0.000	0.000	0.000
66	A	97	ARG	1	0.664	0.795	18.176	-0.133	-0.133	0.000	0.000	0.000
67	A	98	ILE	0	-0.008	-0.015	17.089	-0.014	-0.014	0.000	0.000	0.000
68	A	99	PRO	0	0.008	-0.001	20.927	0.002	0.002	0.000	0.000	0.000
69	A	100	VAL	0	0.003	0.003	21.095	-0.001	-0.001	0.000	0.000	0.000
70	A	101	SER	0	-0.038	-0.026	24.153	-0.006	-0.006	0.000	0.000	0.000
71	A	102	TRP	0	0.038	-0.009	19.314	-0.006	-0.006	0.000	0.000	0.000
72	A	103	GLY	0	0.071	0.025	26.242	-0.005	-0.005	0.000	0.000	0.000
73	A	104	GLN	0	-0.031	-0.009	29.255	-0.011	-0.011	0.000	0.000	0.000
74	A	105	TYR	0	0.001	0.008	27.139	-0.006	-0.006	0.000	0.000	0.000
75	A	106	THR	0	-0.106	-0.044	27.007	-0.004	-0.004	0.000	0.000	0.000
76	A	107	SER	0	0.012	0.003	29.488	-0.006	-0.006	0.000	0.000	0.000
77	A	108	GLY	0	0.020	0.007	30.888	0.000	0.000	0.000	0.000	0.000
78	A	109	SER	0	-0.021	-0.029	32.638	0.001	0.001	0.000	0.000	0.000
79	A	110	ASP	-1	-0.937	-0.971	28.194	0.036	0.036	0.000	0.000	0.000
80	A	111	TYR	0	-0.010	-0.009	27.785	0.004	0.004	0.000	0.000	0.000
81	A	112	GLN	0	-0.016	-0.001	24.750	0.006	0.006	0.000	0.000	0.000
82	A	113	ILE	0	0.029	-0.006	22.241	-0.002	-0.002	0.000	0.000	0.000
83	A	114	PRO	0	-0.013	0.014	24.207	0.000	0.000	0.000	0.000	0.000
84	A	115	ASP	-1	-0.822	-0.928	22.271	0.105	0.105	0.000	0.000	0.000
85	A	116	PHE	0	-0.078	-0.037	22.277	0.013	0.013	0.000	0.000	0.000
86	A	117	VAL	0	0.003	0.009	22.717	0.009	0.009	0.000	0.000	0.000
87	A	118	MET	0	0.023	0.020	17.749	0.022	0.022	0.000	0.000	0.000
88	A	119	ASN	0	0.005	-0.001	18.386	0.034	0.034	0.000	0.000	0.000
89	A	120	ARG	1	0.744	0.839	18.600	-0.158	-0.158	0.000	0.000	0.000
90	A	121	VAL	0	0.003	-0.004	17.315	0.021	0.021	0.000	0.000	0.000
91	A	122	LYS	1	0.844	0.900	11.178	-0.373	-0.373	0.000	0.000	0.000
92	A	123	GLU	-1	-0.913	-0.941	14.741	0.236	0.236	0.000	0.000	0.000
93	A	124	VAL	0	-0.018	-0.011	16.388	0.027	0.027	0.000	0.000	0.000
94	A	125	VAL	0	0.010	0.000	12.304	0.027	0.027	0.000	0.000	0.000
95	A	126	ASP	-1	-0.742	-0.828	11.271	0.670	0.670	0.000	0.000	0.000
96	A	127	TYR	0	-0.050	-0.026	12.674	0.029	0.029	0.000	0.000	0.000
97	A	128	CYS	0	-0.010	-0.008	14.459	-0.022	-0.022	0.000	0.000	0.000
98	A	129	ILE	0	0.015	0.010	8.026	0.048	0.048	0.000	0.000	0.000
99	A	130	VAL	0	-0.072	-0.036	9.586	0.166	0.166	0.000	0.000	0.000
100	A	131	ASN	0	-0.083	-0.046	10.697	-0.049	-0.049	0.000	0.000	0.000
101	A	132	ASP	-1	-0.935	-0.961	9.711	0.856	0.856	0.000	0.000	0.000
102	A	133	MET	0	-0.104	-0.008	11.283	-0.110	-0.110	0.000	0.000	0.000
103	A	134	TYR	0	-0.112	-0.102	12.114	0.178	0.178	0.000	0.000	0.000
104	A	135	VAL	0	-0.003	-0.007	13.340	-0.057	-0.057	0.000	0.000	0.000
105	A	136	ILE	0	-0.009	0.004	14.718	0.008	0.008	0.000	0.000	0.000
106	A	137	LEU	0	0.027	0.019	15.819	-0.015	-0.015	0.000	0.000	0.000
107	A	138	ASN	0	-0.011	-0.027	18.083	-0.007	-0.007	0.000	0.000	0.000
108	A	139	SER	0	-0.053	-0.024	21.323	0.000	0.000	0.000	0.000	0.000
109	A	140	HIS	0	0.049	0.001	24.383	0.002	0.002	0.000	0.000	0.000
110	A	141	HIS	0	-0.007	0.012	27.165	-0.009	-0.009	0.000	0.000	0.000
111	A	142	ASP	-1	-0.784	-0.854	27.231	0.099	0.099	0.000	0.000	0.000
112	A	143	ILE	0	-0.037	-0.020	30.627	-0.007	-0.007	0.000	0.000	0.000
113	A	144	ASN	0	0.039	0.025	33.839	-0.001	-0.001	0.000	0.000	0.000
114	A	145	SER	0	0.036	0.000	36.570	-0.002	-0.002	0.000	0.000	0.000
115	A	146	ASP	-1	-0.903	-0.927	38.511	0.051	0.051	0.000	0.000	0.000
116	A	147	TYR	0	0.004	-0.010	34.914	-0.005	-0.005	0.000	0.000	0.000
117	A	148	CYS	0	-0.034	0.010	35.302	0.004	0.004	0.000	0.000	0.000
118	A	149	PHE	0	-0.007	-0.007	31.354	-0.004	-0.004	0.000	0.000	0.000
119	A	150	TYR	0	-0.004	-0.007	29.623	-0.001	-0.001	0.000	0.000	0.000
120	A	151	VAL	0	0.031	0.005	33.655	0.001	0.001	0.000	0.000	0.000
121	A	152	PRO	0	-0.036	0.026	34.982	-0.002	-0.002	0.000	0.000	0.000
122	A	153	ASN	0	0.087	0.021	36.532	-0.001	-0.001	0.000	0.000	0.000
123	A	154	ASN	0	0.043	-0.015	38.988	0.001	0.001	0.000	0.000	0.000
124	A	155	ALA	0	-0.053	-0.008	40.728	-0.001	-0.001	0.000	0.000	0.000
125	A	156	ASN	0	-0.033	-0.030	37.706	0.000	0.000	0.000	0.000	0.000
126	A	157	LYS	1	0.871	0.944	34.755	-0.027	-0.027	0.000	0.000	0.000
127	A	158	ASP	-1	-0.896	-0.943	34.682	0.028	0.028	0.000	0.000	0.000
128	A	159	ARG	1	0.826	0.891	34.092	-0.044	-0.044	0.000	0.000	0.000
129	A	160	SER	0	0.027	0.013	32.639	0.005	0.005	0.000	0.000	0.000
130	A	161	GLU	-1	-0.859	-0.919	30.085	0.038	0.038	0.000	0.000	0.000
131	A	162	LYS	1	0.862	0.951	28.975	-0.035	-0.035	0.000	0.000	0.000
132	A	163	TYR	0	0.011	-0.005	27.351	0.001	0.001	0.000	0.000	0.000
133	A	164	PHE	0	0.057	0.013	25.651	0.005	0.005	0.000	0.000	0.000
134	A	165	LYS	1	0.973	0.988	24.385	-0.023	-0.023	0.000	0.000	0.000
135	A	166	SER	0	-0.031	-0.016	23.760	0.001	0.001	0.000	0.000	0.000
136	A	167	ILE	0	0.047	0.028	23.422	0.004	0.004	0.000	0.000	0.000
137	A	168	TRP	0	-0.029	-0.002	17.684	0.014	0.014	0.000	0.000	0.000
138	A	169	THR	0	-0.064	-0.045	18.858	0.004	0.004	0.000	0.000	0.000
139	A	170	GLN	0	-0.067	-0.043	18.474	0.007	0.007	0.000	0.000	0.000
140	A	171	ILE	0	0.056	0.027	16.479	0.013	0.013	0.000	0.000	0.000
141	A	172	ALA	0	0.014	0.006	14.706	0.033	0.033	0.000	0.000	0.000
142	A	173	LYS	1	0.887	0.936	13.429	-0.045	-0.045	0.000	0.000	0.000
143	A	174	GLU	-1	-0.873	-0.924	13.325	0.225	0.225	0.000	0.000	0.000
144	A	175	PHE	0	0.010	-0.003	10.980	0.035	0.035	0.000	0.000	0.000
145	A	176	ARG	1	0.861	0.932	9.823	0.023	0.023	0.000	0.000	0.000
146	A	177	ASN	0	-0.069	-0.047	5.784	-0.156	-0.156	0.000	0.000	0.000
147	A	178	TYR	0	-0.026	-0.033	4.709	0.225	0.349	-0.001	-0.004	-0.119
148	A	179	ASP	-1	-0.824	-0.893	3.946	3.046	3.207	0.000	-0.027	-0.134
149	A	180	TYR	0	-0.004	-0.030	5.705	-0.167	-0.167	0.000	0.000	0.000
150	A	181	HIS	1	0.872	0.948	7.496	-1.732	-1.732	0.000	0.000	0.000
151	A	182	LEU	0	-0.021	0.021	9.594	-0.122	-0.122	0.000	0.000	0.000
152	A	183	VAL	0	-0.009	-0.004	11.401	-0.067	-0.067	0.000	0.000	0.000
153	A	184	PHE	0	0.008	0.002	13.132	-0.002	-0.002	0.000	0.000	0.000
154	A	185	GLU	-1	-0.727	-0.828	16.928	0.142	0.142	0.000	0.000	0.000
155	A	186	THR	0	-0.007	-0.031	20.635	0.001	0.001	0.000	0.000	0.000
156	A	187	MET	0	-0.018	-0.009	22.792	-0.007	-0.007	0.000	0.000	0.000
157	A	188	ASN	0	0.093	0.056	25.792	0.009	0.009	0.000	0.000	0.000
158	A	189	GLU	-1	-0.849	-0.899	27.593	0.088	0.088	0.000	0.000	0.000
159	A	190	PRO	0	-0.048	-0.009	29.614	-0.005	-0.005	0.000	0.000	0.000
160	A	191	ARG	1	0.905	0.953	32.421	-0.071	-0.071	0.000	0.000	0.000
161	A	192	LEU	0	-0.045	-0.024	36.231	0.000	0.000	0.000	0.000	0.000
162	A	193	VAL	0	0.012	0.000	37.228	-0.001	-0.001	0.000	0.000	0.000
163	A	194	GLY	0	-0.035	-0.010	40.043	-0.002	-0.002	0.000	0.000	0.000
164	A	195	HIS	0	-0.057	-0.013	42.955	-0.002	-0.002	0.000	0.000	0.000
165	A	196	GLY	0	-0.008	-0.009	44.551	0.001	0.001	0.000	0.000	0.000
166	A	197	GLU	-1	-0.865	-0.932	43.371	0.035	0.035	0.000	0.000	0.000
167	A	198	GLU	-1	-0.838	-0.893	39.192	0.056	0.056	0.000	0.000	0.000
168	A	199	TRP	0	0.035	0.017	35.229	0.003	0.003	0.000	0.000	0.000
169	A	200	TRP	0	0.000	-0.010	39.856	0.000	0.000	0.000	0.000	0.000
170	A	201	PHE	0	0.001	0.001	38.059	-0.002	-0.002	0.000	0.000	0.000
171	A	202	PRO	0	0.009	0.021	42.206	0.001	0.001	0.000	0.000	0.000
172	A	203	ARG	1	0.824	0.872	39.400	-0.046	-0.046	0.000	0.000	0.000
173	A	204	ASN	0	-0.023	-0.005	41.690	-0.001	-0.001	0.000	0.000	0.000
174	A	205	ASN	0	-0.086	-0.041	44.564	-0.003	-0.003	0.000	0.000	0.000
175	A	206	PRO	0	0.019	0.030	42.397	0.000	0.000	0.000	0.000	0.000
176	A	207	SER	0	0.044	0.001	44.521	-0.002	-0.002	0.000	0.000	0.000
177	A	208	ASN	0	-0.010	-0.045	44.866	0.000	0.000	0.000	0.000	0.000
178	A	209	ASP	-1	-0.800	-0.883	44.115	0.030	0.030	0.000	0.000	0.000
179	A	210	ILE	0	0.013	0.019	40.176	0.001	0.001	0.000	0.000	0.000
180	A	211	ARG	1	0.876	0.937	40.060	-0.022	-0.022	0.000	0.000	0.000
181	A	212	GLU	-1	-0.845	-0.908	39.950	0.030	0.030	0.000	0.000	0.000
182	A	213	ALA	0	0.054	0.022	37.651	0.001	0.001	0.000	0.000	0.000
183	A	214	VAL	0	-0.028	-0.018	35.732	0.003	0.003	0.000	0.000	0.000
184	A	215	ALA	0	-0.047	-0.018	34.875	0.001	0.001	0.000	0.000	0.000
185	A	216	CYS	0	-0.015	0.010	34.785	0.000	0.000	0.000	0.000	0.000
186	A	217	ILE	0	0.023	0.012	30.610	0.002	0.002	0.000	0.000	0.000
187	A	218	ASN	0	-0.056	-0.028	30.356	0.007	0.007	0.000	0.000	0.000
188	A	219	ASP	-1	-0.815	-0.893	29.888	0.030	0.030	0.000	0.000	0.000
189	A	220	TYR	0	-0.045	-0.062	29.323	0.000	0.000	0.000	0.000	0.000
190	A	221	ASN	0	0.042	0.018	26.031	0.012	0.012	0.000	0.000	0.000
191	A	222	GLN	0	-0.027	-0.002	24.982	0.004	0.004	0.000	0.000	0.000
192	A	223	VAL	0	-0.006	0.007	25.209	-0.001	-0.001	0.000	0.000	0.000
193	A	224	ALA	0	-0.014	-0.009	23.002	0.001	0.001	0.000	0.000	0.000
194	A	225	LEU	0	0.007	0.003	19.485	0.009	0.009	0.000	0.000	0.000
195	A	226	ASP	-1	-0.861	-0.932	20.442	0.022	0.022	0.000	0.000	0.000
196	A	227	ALA	0	-0.056	-0.032	21.243	-0.006	-0.006	0.000	0.000	0.000
197	A	228	ILE	0	-0.016	-0.002	15.723	0.001	0.001	0.000	0.000	0.000
198	A	229	ARG	1	0.737	0.841	15.497	-0.055	-0.055	0.000	0.000	0.000
199	A	230	ALA	0	0.004	0.009	17.310	-0.019	-0.019	0.000	0.000	0.000
200	A	231	THR	0	-0.113	-0.041	15.443	-0.006	-0.006	0.000	0.000	0.000
201	A	232	GLY	0	0.050	0.026	14.729	-0.005	-0.005	0.000	0.000	0.000
202	A	233	GLY	0	0.010	-0.005	10.789	0.034	0.034	0.000	0.000	0.000
203	A	234	ASN	0	0.062	0.021	4.649	-0.255	-0.253	-0.001	0.000	0.000
204	A	235	ASN	0	-0.013	0.008	9.172	0.079	0.079	0.000	0.000	0.000
205	A	236	ALA	0	-0.025	-0.001	12.454	0.010	0.010	0.000	0.000	0.000
206	A	237	THR	0	0.000	-0.021	11.143	0.000	0.000	0.000	0.000	0.000
207	A	238	ARG	1	0.768	0.898	8.230	-0.451	-0.451	0.000	0.000	0.000
208	A	239	CYS	0	-0.020	0.002	12.601	-0.041	-0.041	0.000	0.000	0.000
209	A	240	VAL	0	0.018	0.006	15.366	0.034	0.034	0.000	0.000	0.000
210	A	241	MET	0	-0.047	-0.030	18.153	-0.005	-0.005	0.000	0.000	0.000
211	A	242	VAL	0	0.005	-0.004	21.114	-0.002	-0.002	0.000	0.000	0.000
212	A	243	PRO	0	0.034	0.039	24.513	-0.003	-0.003	0.000	0.000	0.000
213	A	244	GLY	0	0.045	0.007	27.881	-0.006	-0.006	0.000	0.000	0.000
214	A	245	TYR	0	-0.023	-0.045	31.476	0.004	0.004	0.000	0.000	0.000
215	A	246	ASP	-1	-0.826	-0.938	34.193	0.060	0.060	0.000	0.000	0.000
216	A	247	ALA	0	-0.034	-0.006	29.260	0.004	0.004	0.000	0.000	0.000
217	A	248	SER	0	0.026	0.032	31.139	0.003	0.003	0.000	0.000	0.000
218	A	249	ILE	0	0.041	-0.011	33.659	0.000	0.000	0.000	0.000	0.000
219	A	250	GLU	-1	-0.765	-0.874	35.125	0.043	0.043	0.000	0.000	0.000
220	A	251	GLY	0	0.017	0.012	34.654	-0.003	-0.003	0.000	0.000	0.000
221	A	252	CYS	0	-0.033	0.002	31.421	-0.001	-0.001	0.000	0.000	0.000
222	A	253	MET	0	-0.035	-0.013	33.287	-0.003	-0.003	0.000	0.000	0.000
223	A	254	THR	0	-0.045	-0.020	36.234	-0.005	-0.005	0.000	0.000	0.000
224	A	255	ASP	-1	-0.902	-0.966	36.983	0.029	0.029	0.000	0.000	0.000
225	A	256	GLY	0	-0.088	-0.039	37.817	-0.002	-0.002	0.000	0.000	0.000
226	A	257	PHE	0	-0.010	0.008	28.676	-0.001	-0.001	0.000	0.000	0.000
227	A	258	LYS	1	0.882	0.930	31.858	-0.029	-0.029	0.000	0.000	0.000
228	A	259	MET	0	-0.007	0.010	24.677	0.005	0.005	0.000	0.000	0.000
229	A	260	PRO	0	0.014	0.019	24.324	-0.006	-0.006	0.000	0.000	0.000
230	A	261	ASN	0	-0.039	-0.035	25.806	-0.003	-0.003	0.000	0.000	0.000
231	A	262	ASP	-1	-0.676	-0.821	19.947	0.027	0.027	0.000	0.000	0.000
232	A	263	THR	0	-0.054	-0.026	20.345	-0.006	-0.006	0.000	0.000	0.000
233	A	264	ALA	0	-0.026	0.008	17.018	-0.017	-0.017	0.000	0.000	0.000
234	A	265	SER	0	-0.007	-0.009	18.638	0.015	0.015	0.000	0.000	0.000
235	A	266	GLY	0	0.034	0.012	18.581	-0.002	-0.002	0.000	0.000	0.000
236	A	267	ARG	1	0.859	0.926	13.005	0.050	0.050	0.000	0.000	0.000
237	A	268	LEU	0	0.002	0.014	18.069	0.021	0.021	0.000	0.000	0.000
238	A	269	ILE	0	-0.012	-0.005	17.663	-0.003	-0.003	0.000	0.000	0.000
239	A	270	LEU	0	0.004	0.002	21.878	0.001	0.001	0.000	0.000	0.000
240	A	271	SER	0	-0.039	-0.016	24.195	0.010	0.010	0.000	0.000	0.000
241	A	272	VAL	0	-0.010	-0.018	25.692	-0.011	-0.011	0.000	0.000	0.000
242	A	273	HIS	1	0.802	0.875	26.652	-0.103	-0.103	0.000	0.000	0.000
243	A	274	ALA	0	0.032	0.006	30.619	-0.008	-0.008	0.000	0.000	0.000
244	A	275	TYR	0	0.016	-0.007	31.392	0.002	0.002	0.000	0.000	0.000
245	A	276	ILE	0	-0.046	0.007	35.482	-0.006	-0.006	0.000	0.000	0.000
246	A	277	PRO	0	0.059	0.013	37.389	0.003	0.003	0.000	0.000	0.000
247	A	278	TYR	0	0.103	0.043	40.232	0.000	0.000	0.000	0.000	0.000
248	A	279	TYR	0	0.028	0.005	41.358	0.001	0.001	0.000	0.000	0.000
249	A	280	PHE	0	-0.013	-0.014	39.354	-0.001	-0.001	0.000	0.000	0.000
250	A	281	ALA	0	-0.059	-0.016	37.702	0.001	0.001	0.000	0.000	0.000
251	A	282	LEU	0	0.064	0.028	36.852	0.003	0.003	0.000	0.000	0.000
252	A	283	ALA	0	-0.034	0.007	40.101	-0.001	-0.001	0.000	0.000	0.000
253	A	284	SER	0	0.092	0.041	43.287	0.002	0.002	0.000	0.000	0.000
254	A	285	ASP	-1	-0.935	-0.955	45.648	0.044	0.044	0.000	0.000	0.000
255	A	286	THR	0	-0.057	-0.028	48.999	-0.002	-0.002	0.000	0.000	0.000
256	A	287	TYR	0	-0.035	-0.015	46.174	0.001	0.001	0.000	0.000	0.000
257	A	288	VAL	0	-0.025	-0.011	45.909	-0.002	-0.002	0.000	0.000	0.000
258	A	289	THR	0	0.059	0.017	45.879	0.002	0.002	0.000	0.000	0.000
259	A	290	ARG	1	0.903	0.951	45.617	-0.038	-0.038	0.000	0.000	0.000
260	A	291	PHE	0	0.018	0.011	40.205	0.000	0.000	0.000	0.000	0.000
261	A	292	ASP	-1	-0.851	-0.917	44.370	0.037	0.037	0.000	0.000	0.000
262	A	293	ASP	-1	-0.795	-0.907	45.587	0.043	0.043	0.000	0.000	0.000
263	A	294	ASN	0	-0.076	-0.065	45.826	0.000	0.000	0.000	0.000	0.000
264	A	295	LEU	0	-0.030	-0.016	43.487	0.000	0.000	0.000	0.000	0.000
265	A	296	LYS	1	0.858	0.942	41.390	-0.045	-0.045	0.000	0.000	0.000
266	A	297	TYR	0	0.022	0.021	41.196	0.001	0.001	0.000	0.000	0.000
267	A	298	ASP	-1	-0.862	-0.934	40.706	0.048	0.048	0.000	0.000	0.000
268	A	299	ILE	0	-0.001	-0.004	35.652	0.001	0.001	0.000	0.000	0.000
269	A	300	ASP	-1	-0.813	-0.862	36.956	0.050	0.050	0.000	0.000	0.000
270	A	301	SER	0	-0.031	-0.020	38.226	0.000	0.000	0.000	0.000	0.000
271	A	302	PHE	0	0.042	0.037	31.358	-0.001	-0.001	0.000	0.000	0.000
272	A	303	PHE	0	0.046	-0.005	30.243	0.001	0.001	0.000	0.000	0.000
273	A	304	ASN	0	-0.038	-0.022	34.415	0.000	0.000	0.000	0.000	0.000
274	A	305	ASP	-1	-0.846	-0.903	36.569	0.041	0.041	0.000	0.000	0.000
275	A	306	LEU	0	0.032	0.007	30.167	-0.002	-0.002	0.000	0.000	0.000
276	A	307	ASN	0	-0.023	-0.011	31.998	0.001	0.001	0.000	0.000	0.000
277	A	308	SER	0	-0.047	-0.009	33.154	-0.003	-0.003	0.000	0.000	0.000
278	A	309	LYS	1	0.867	0.944	33.224	-0.043	-0.043	0.000	0.000	0.000
279	A	310	PHE	0	0.002	-0.012	28.602	-0.002	-0.002	0.000	0.000	0.000
280	A	311	LEU	0	0.023	0.027	27.400	-0.003	-0.003	0.000	0.000	0.000
281	A	312	SER	0	-0.071	-0.044	28.857	-0.004	-0.004	0.000	0.000	0.000
282	A	313	ARG	1	0.889	0.940	30.165	-0.030	-0.030	0.000	0.000	0.000
283	A	314	ASN	0	-0.070	-0.035	25.132	0.000	0.000	0.000	0.000	0.000
284	A	315	ILE	0	-0.008	0.009	24.679	-0.001	-0.001	0.000	0.000	0.000
285	A	316	PRO	0	0.018	-0.001	21.188	0.001	0.001	0.000	0.000	0.000
286	A	317	VAL	0	-0.008	0.001	24.059	-0.001	-0.001	0.000	0.000	0.000
287	A	318	VAL	0	0.023	0.008	20.565	0.006	0.006	0.000	0.000	0.000
288	A	319	VAL	0	-0.003	-0.007	23.998	-0.007	-0.007	0.000	0.000	0.000
289	A	320	GLY	0	0.003	-0.002	24.360	0.008	0.008	0.000	0.000	0.000
290	A	321	GLU	-1	-0.767	-0.855	25.276	0.126	0.126	0.000	0.000	0.000
291	A	322	THR	0	-0.024	-0.027	28.434	-0.011	-0.011	0.000	0.000	0.000
292	A	323	SER	0	-0.002	-0.038	30.791	0.009	0.009	0.000	0.000	0.000
293	A	324	ALA	0	0.005	0.013	33.543	-0.006	-0.006	0.000	0.000	0.000
294	A	325	THR	0	-0.029	-0.011	37.117	0.004	0.004	0.000	0.000	0.000
295	A	326	ASN	0	-0.009	-0.025	38.782	-0.004	-0.004	0.000	0.000	0.000
296	A	327	ARG	1	0.739	0.876	40.231	-0.059	-0.059	0.000	0.000	0.000
297	A	328	ASN	0	-0.030	-0.014	43.188	-0.001	-0.001	0.000	0.000	0.000
298	A	329	ASN	0	0.010	-0.010	42.653	-0.001	-0.001	0.000	0.000	0.000
299	A	330	THR	0	0.042	-0.016	39.319	0.000	0.000	0.000	0.000	0.000
300	A	331	ALA	0	0.019	0.007	40.510	0.002	0.002	0.000	0.000	0.000
301	A	332	GLU	-1	-0.849	-0.912	42.111	0.049	0.049	0.000	0.000	0.000
302	A	333	ARG	1	0.892	0.949	35.899	-0.080	-0.080	0.000	0.000	0.000
303	A	334	VAL	0	0.021	0.023	37.302	0.004	0.004	0.000	0.000	0.000
304	A	335	LYS	1	0.805	0.903	37.593	-0.047	-0.047	0.000	0.000	0.000
305	A	336	TRP	0	-0.039	-0.013	33.136	0.000	0.000	0.000	0.000	0.000
306	A	337	ALA	0	0.037	0.016	33.392	0.001	0.001	0.000	0.000	0.000
307	A	338	ASP	-1	-0.835	-0.916	33.949	0.071	0.071	0.000	0.000	0.000
308	A	339	TYR	0	-0.114	-0.120	35.286	0.000	0.000	0.000	0.000	0.000
309	A	340	TYR	0	-0.025	-0.012	32.699	0.000	0.000	0.000	0.000	0.000
310	A	341	TRP	0	0.044	-0.001	26.835	-0.003	-0.003	0.000	0.000	0.000
311	A	342	GLY	0	0.026	0.027	31.089	0.002	0.002	0.000	0.000	0.000
312	A	343	ARG	1	0.737	0.865	33.478	-0.057	-0.057	0.000	0.000	0.000
313	A	344	ALA	0	0.025	-0.008	29.160	-0.003	-0.003	0.000	0.000	0.000
314	A	345	ALA	0	0.022	0.020	28.636	0.002	0.002	0.000	0.000	0.000
315	A	346	ARG	1	0.879	0.956	29.045	-0.053	-0.053	0.000	0.000	0.000
316	A	347	TYR	0	-0.045	-0.008	28.703	-0.009	-0.009	0.000	0.000	0.000
317	A	348	SER	0	0.061	0.028	23.477	0.005	0.005	0.000	0.000	0.000
318	A	349	ASN	0	-0.052	-0.019	23.134	0.014	0.014	0.000	0.000	0.000
319	A	350	VAL	0	0.027	0.009	24.183	-0.002	-0.002	0.000	0.000	0.000
320	A	351	ALA	0	0.046	0.038	21.927	0.006	0.006	0.000	0.000	0.000
321	A	352	MET	0	-0.042	-0.021	23.862	-0.010	-0.010	0.000	0.000	0.000
322	A	353	VAL	0	-0.029	-0.003	22.363	0.017	0.017	0.000	0.000	0.000
323	A	354	LEU	0	0.010	0.010	25.192	-0.012	-0.012	0.000	0.000	0.000
324	A	355	TRP	0	-0.003	0.010	26.956	0.019	0.019	0.000	0.000	0.000
325	A	356	ASP	-1	-0.697	-0.865	28.165	0.122	0.122	0.000	0.000	0.000
326	A	357	ASN	0	-0.011	-0.027	29.424	0.009	0.009	0.000	0.000	0.000
327	A	358	ASN	0	-0.023	-0.030	31.101	-0.003	-0.003	0.000	0.000	0.000
328	A	359	ILE	0	0.059	0.038	32.852	-0.006	-0.006	0.000	0.000	0.000
329	A	360	TYR	0	-0.055	-0.074	36.554	-0.001	-0.001	0.000	0.000	0.000
330	A	361	GLN	0	-0.032	-0.018	38.506	0.000	0.000	0.000	0.000	0.000
331	A	362	ASN	0	0.105	0.065	42.256	-0.003	-0.003	0.000	0.000	0.000
332	A	363	ASN	0	-0.011	-0.030	44.369	-0.003	-0.003	0.000	0.000	0.000
333	A	364	SER	0	-0.019	-0.031	47.914	0.001	0.001	0.000	0.000	0.000
334	A	365	ALA	0	-0.012	0.005	50.404	-0.001	-0.001	0.000	0.000	0.000
335	A	366	GLY	0	-0.015	0.001	46.274	0.000	0.000	0.000	0.000	0.000
336	A	367	SER	0	0.002	0.002	45.889	0.002	0.002	0.000	0.000	0.000
337	A	368	ASP	-1	-0.826	-0.918	41.963	0.063	0.063	0.000	0.000	0.000
338	A	369	GLY	0	0.027	0.021	41.417	0.002	0.002	0.000	0.000	0.000
339	A	370	GLU	-1	-0.898	-0.953	36.620	0.084	0.084	0.000	0.000	0.000
340	A	371	CYS	0	-0.082	-0.005	37.758	0.003	0.003	0.000	0.000	0.000
341	A	372	HIS	0	0.061	0.066	33.237	0.003	0.003	0.000	0.000	0.000
342	A	373	MET	0	-0.061	0.013	32.644	0.007	0.007	0.000	0.000	0.000
343	A	374	TYR	0	-0.061	-0.056	29.994	-0.007	-0.007	0.000	0.000	0.000
344	A	375	ILE	0	-0.034	-0.014	26.946	-0.004	-0.004	0.000	0.000	0.000
345	A	376	ASP	-1	-0.829	-0.933	30.557	0.093	0.093	0.000	0.000	0.000
346	A	377	ARG	1	0.837	0.904	27.680	-0.135	-0.135	0.000	0.000	0.000
347	A	378	ASN	0	-0.047	-0.016	29.874	0.003	0.003	0.000	0.000	0.000
348	A	379	SER	0	-0.037	-0.012	32.411	-0.001	-0.001	0.000	0.000	0.000
349	A	380	LEU	0	-0.021	0.020	26.686	0.001	0.001	0.000	0.000	0.000
350	A	381	GLN	0	-0.051	-0.046	29.966	-0.001	-0.001	0.000	0.000	0.000
351	A	382	TRP	0	0.019	0.004	26.069	-0.002	-0.002	0.000	0.000	0.000
352	A	383	LYS	1	0.886	0.955	32.604	-0.086	-0.086	0.000	0.000	0.000
353	A	384	ASP	-1	-0.739	-0.822	34.795	0.071	0.071	0.000	0.000	0.000
354	A	385	PRO	0	0.030	0.020	33.243	0.005	0.005	0.000	0.000	0.000
355	A	386	GLU	-1	-0.857	-0.942	33.682	0.076	0.076	0.000	0.000	0.000
356	A	387	ILE	0	-0.017	0.006	32.823	0.000	0.000	0.000	0.000	0.000
357	A	388	ILE	0	0.016	0.012	28.431	0.002	0.002	0.000	0.000	0.000
358	A	389	SER	0	0.002	-0.006	30.092	0.005	0.005	0.000	0.000	0.000
359	A	390	THR	0	-0.083	-0.058	31.740	-0.002	-0.002	0.000	0.000	0.000
360	A	391	ILE	0	-0.003	0.004	27.679	-0.002	-0.002	0.000	0.000	0.000
361	A	392	MET	0	-0.054	-0.023	24.738	0.004	0.004	0.000	0.000	0.000
362	A	393	LYS	1	0.796	0.918	28.166	-0.071	-0.071	0.000	0.000	0.000
363	A	394	HIS	0	-0.053	-0.029	26.409	-0.004	-0.004	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:32:GLY)