FMO DATABASE

FMODB ID: G67Y1

Calculation Name: 1WLG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1WLG

Chain ID: A

ChEMBL ID:

UniProt ID: P0A1J1

Base Structure: X-ray

Registration Date: 2023-06-26

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	293
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3222174.942033
FMO2-HF: Nuclear repulsion	3114178.711368
FMO2-HF: Total energy	-107996.230665
FMO2-MP2: Total energy	-108311.595323

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:71:GLY)

Summations of interaction energy for fragment #1(A:71: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.
-25.805	-25.195	12.527	-7.357	-5.779	-0.061

Interaction energy analysis for fragmet #1(A:71:GLY)

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 : -0.029

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	73	ASP	-1	-0.821	-0.917	3.843	0.105	1.406	-0.009	-0.635	-0.657	0.002
4	A	74	VAL	0	-0.027	-0.006	6.713	0.104	0.104	0.000	0.000	0.000	0.000
5	A	75	ALA	0	-0.009	-0.001	10.268	0.263	0.263	0.000	0.000	0.000	0.000
6	A	76	ILE	0	-0.027	0.000	12.085	0.004	0.004	0.000	0.000	0.000	0.000
7	A	77	SER	0	-0.022	-0.013	15.847	0.054	0.054	0.000	0.000	0.000	0.000
8	A	78	GLN	0	0.018	0.007	18.458	0.046	0.046	0.000	0.000	0.000	0.000
9	A	79	ASN	0	0.034	0.013	20.745	0.018	0.018	0.000	0.000	0.000	0.000
10	A	80	GLY	0	0.011	0.014	21.181	-0.028	-0.028	0.000	0.000	0.000	0.000
11	A	81	PHE	0	-0.073	-0.030	18.156	0.000	0.000	0.000	0.000	0.000	0.000
12	A	82	PHE	0	0.093	0.033	12.293	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	83	ARG	1	0.889	0.934	16.246	0.176	0.176	0.000	0.000	0.000	0.000
14	A	84	LEU	0	-0.020	-0.005	12.964	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	85	VAL	0	0.010	0.004	16.095	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	86	ASP	-1	-0.742	-0.844	16.424	0.183	0.183	0.000	0.000	0.000	0.000
17	A	87	SER	0	-0.009	-0.027	18.552	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	88	ASN	0	-0.059	-0.020	19.531	0.002	0.002	0.000	0.000	0.000	0.000
19	A	89	GLY	0	0.001	0.010	21.640	-0.018	-0.018	0.000	0.000	0.000	0.000
20	A	90	SER	0	-0.092	-0.067	22.224	-0.031	-0.031	0.000	0.000	0.000	0.000
21	A	91	VAL	0	-0.055	-0.022	20.969	0.006	0.006	0.000	0.000	0.000	0.000
22	A	92	PHE	0	-0.011	0.002	18.295	0.005	0.005	0.000	0.000	0.000	0.000
23	A	93	TYR	0	0.011	-0.008	18.264	-0.039	-0.039	0.000	0.000	0.000	0.000
24	A	94	SER	0	0.010	-0.025	14.446	0.029	0.029	0.000	0.000	0.000	0.000
25	A	95	ARG	1	0.865	0.938	15.537	0.152	0.152	0.000	0.000	0.000	0.000
26	A	96	ASN	0	0.007	0.016	10.876	-0.126	-0.126	0.000	0.000	0.000	0.000
27	A	97	GLY	0	0.042	0.011	9.721	0.062	0.062	0.000	0.000	0.000	0.000
28	A	98	GLN	0	-0.076	-0.045	5.821	-0.345	-0.345	0.000	0.000	0.000	0.000
29	A	99	PHE	0	-0.024	-0.015	4.752	0.681	0.784	-0.001	-0.013	-0.089	0.000
30	A	100	LYS	1	0.953	0.974	2.595	-8.825	-6.629	0.711	-1.480	-1.426	-0.002
31	A	101	LEU	0	0.023	0.023	3.558	-0.963	-0.873	0.002	0.021	-0.113	0.000
32	A	102	ASP	-1	-0.811	-0.900	5.618	1.325	1.325	0.000	0.000	0.000	0.000
33	A	103	GLU	-1	-0.938	-0.971	8.496	0.621	0.621	0.000	0.000	0.000	0.000
34	A	104	ASN	0	-0.081	-0.053	11.848	-0.198	-0.198	0.000	0.000	0.000	0.000
35	A	105	ARG	1	0.839	0.944	8.610	-0.370	-0.370	0.000	0.000	0.000	0.000
36	A	106	ASN	0	-0.001	-0.012	10.858	-0.155	-0.155	0.000	0.000	0.000	0.000
37	A	107	LEU	0	0.009	0.017	5.995	0.130	0.130	0.000	0.000	0.000	0.000
38	A	108	VAL	0	-0.002	0.001	7.264	-0.028	-0.028	0.000	0.000	0.000	0.000
39	A	109	ASN	0	0.060	0.021	7.298	0.248	0.248	0.000	0.000	0.000	0.000
40	A	110	MET	0	-0.018	-0.018	8.841	0.257	0.257	0.000	0.000	0.000	0.000
41	A	111	GLN	0	-0.053	-0.044	9.549	0.076	0.076	0.000	0.000	0.000	0.000
42	A	112	GLY	0	0.002	0.008	11.255	-0.051	-0.051	0.000	0.000	0.000	0.000
43	A	113	MET	0	-0.058	-0.016	12.411	-0.099	-0.099	0.000	0.000	0.000	0.000
44	A	114	GLN	0	0.021	0.007	12.010	-0.062	-0.062	0.000	0.000	0.000	0.000
45	A	115	LEU	0	0.005	0.002	10.105	-0.030	-0.030	0.000	0.000	0.000	0.000
46	A	116	THR	0	-0.060	-0.029	12.745	0.012	0.012	0.000	0.000	0.000	0.000
47	A	117	GLY	0	0.038	-0.011	15.874	-0.064	-0.064	0.000	0.000	0.000	0.000
48	A	118	TYR	0	-0.018	0.007	17.695	0.040	0.040	0.000	0.000	0.000	0.000
49	A	119	PRO	0	0.037	0.026	18.769	-0.046	-0.046	0.000	0.000	0.000	0.000
50	A	120	ALA	0	0.007	0.007	19.277	0.011	0.011	0.000	0.000	0.000	0.000
51	A	121	THR	0	-0.064	-0.041	21.071	0.033	0.033	0.000	0.000	0.000	0.000
52	A	122	GLY	0	0.046	0.026	24.533	-0.012	-0.012	0.000	0.000	0.000	0.000
53	A	123	THR	0	-0.054	-0.029	25.918	0.002	0.002	0.000	0.000	0.000	0.000
54	A	124	PRO	0	0.042	-0.001	25.313	0.014	0.014	0.000	0.000	0.000	0.000
55	A	125	PRO	0	-0.014	0.013	21.452	0.011	0.011	0.000	0.000	0.000	0.000
56	A	126	THR	0	-0.050	-0.018	23.601	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	127	ILE	0	0.029	0.014	19.443	0.002	0.002	0.000	0.000	0.000	0.000
58	A	128	GLN	0	0.042	0.042	23.499	-0.006	-0.006	0.000	0.000	0.000	0.000
59	A	129	GLN	0	0.011	-0.013	25.867	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	130	GLY	0	-0.009	-0.002	27.706	0.007	0.007	0.000	0.000	0.000	0.000
61	A	131	ALA	0	-0.038	-0.006	23.747	0.015	0.015	0.000	0.000	0.000	0.000
62	A	132	ASN	0	0.023	0.000	24.937	-0.011	-0.011	0.000	0.000	0.000	0.000
63	A	133	PRO	0	-0.034	-0.002	20.317	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	134	ALA	0	0.032	0.018	19.541	0.032	0.032	0.000	0.000	0.000	0.000
65	A	135	PRO	0	0.034	0.003	15.149	-0.054	-0.054	0.000	0.000	0.000	0.000
66	A	136	ILE	0	-0.016	0.005	11.351	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	137	THR	0	-0.012	-0.011	12.192	0.058	0.058	0.000	0.000	0.000	0.000
68	A	138	ILE	0	-0.002	0.001	8.034	-0.107	-0.107	0.000	0.000	0.000	0.000
69	A	139	PRO	0	0.011	-0.006	11.563	0.083	0.083	0.000	0.000	0.000	0.000
70	A	140	ASN	0	0.030	0.006	13.054	-0.070	-0.070	0.000	0.000	0.000	0.000
71	A	141	THR	0	-0.058	-0.017	14.514	0.025	0.025	0.000	0.000	0.000	0.000
72	A	142	LEU	0	0.008	0.009	17.861	-0.042	-0.042	0.000	0.000	0.000	0.000
73	A	143	MET	0	-0.037	0.020	20.107	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	144	ALA	0	0.009	-0.005	21.437	0.017	0.017	0.000	0.000	0.000	0.000
75	A	145	ALA	0	0.022	0.020	25.143	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	146	LYS	1	0.824	0.919	27.900	0.154	0.154	0.000	0.000	0.000	0.000
77	A	147	SER	0	0.025	0.011	30.326	0.000	0.000	0.000	0.000	0.000	0.000
78	A	148	THR	0	-0.007	-0.014	34.052	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	149	THR	0	0.008	0.000	35.802	0.005	0.005	0.000	0.000	0.000	0.000
80	A	150	THR	0	-0.044	-0.030	37.438	0.002	0.002	0.000	0.000	0.000	0.000
81	A	151	ALA	0	-0.002	-0.005	37.687	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	152	SER	0	-0.037	-0.021	39.597	0.002	0.002	0.000	0.000	0.000	0.000
83	A	153	MET	0	0.009	-0.005	41.436	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	154	GLN	0	-0.032	0.008	43.790	0.000	0.000	0.000	0.000	0.000	0.000
85	A	155	ILE	0	-0.016	-0.027	45.695	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	156	ASN	0	0.011	0.011	48.718	0.002	0.002	0.000	0.000	0.000	0.000
87	A	157	LEU	0	0.003	0.001	51.687	0.000	0.000	0.000	0.000	0.000	0.000
88	A	158	ASN	0	0.027	0.013	54.890	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	159	SER	0	-0.007	-0.021	58.120	0.002	0.002	0.000	0.000	0.000	0.000
90	A	160	THR	0	-0.043	-0.039	61.255	0.002	0.002	0.000	0.000	0.000	0.000
91	A	161	ASP	-1	-0.775	-0.850	58.886	-0.048	-0.048	0.000	0.000	0.000	0.000
92	A	162	PRO	0	-0.014	0.006	61.640	0.001	0.001	0.000	0.000	0.000	0.000
93	A	163	VAL	0	0.029	0.015	62.427	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	164	PRO	0	-0.046	-0.018	60.089	0.001	0.001	0.000	0.000	0.000	0.000
95	A	165	SER	0	0.007	0.007	63.180	0.001	0.001	0.000	0.000	0.000	0.000
96	A	166	LYS	1	0.782	0.862	62.034	0.032	0.032	0.000	0.000	0.000	0.000
97	A	167	THR	0	-0.004	0.001	63.088	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	168	PRO	0	-0.020	-0.025	61.891	0.001	0.001	0.000	0.000	0.000	0.000
99	A	169	PHE	0	0.004	0.016	53.507	0.000	0.000	0.000	0.000	0.000	0.000
100	A	170	SER	0	0.017	0.003	57.047	0.001	0.001	0.000	0.000	0.000	0.000
101	A	171	VAL	0	0.032	0.016	51.509	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	172	SER	0	-0.016	-0.003	52.552	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	173	ASP	-1	-0.859	-0.912	54.656	-0.031	-0.031	0.000	0.000	0.000	0.000
104	A	174	ALA	0	-0.004	-0.003	55.392	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	175	ASP	-1	-0.826	-0.885	56.574	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	176	SER	0	-0.010	-0.009	58.291	0.000	0.000	0.000	0.000	0.000	0.000
107	A	177	TYR	0	-0.040	-0.039	53.025	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	178	ASN	0	-0.008	-0.004	56.641	0.001	0.001	0.000	0.000	0.000	0.000
109	A	179	LYS	1	0.823	0.917	48.836	0.065	0.065	0.000	0.000	0.000	0.000
110	A	180	LYS	1	0.905	0.960	46.956	0.055	0.055	0.000	0.000	0.000	0.000
111	A	181	GLY	0	0.034	0.002	45.851	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	182	THR	0	-0.089	-0.049	40.743	0.005	0.005	0.000	0.000	0.000	0.000
113	A	183	VAL	0	0.001	0.002	38.488	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	184	THR	0	0.006	-0.010	34.777	0.003	0.003	0.000	0.000	0.000	0.000
115	A	185	VAL	0	-0.076	-0.021	35.841	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	186	TYR	0	0.039	0.011	31.153	0.002	0.002	0.000	0.000	0.000	0.000
117	A	187	ASP	-1	-0.724	-0.835	34.113	-0.063	-0.063	0.000	0.000	0.000	0.000
118	A	188	SER	0	-0.006	-0.030	32.663	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	189	GLN	0	-0.028	0.007	31.498	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	190	GLY	0	0.020	-0.007	29.968	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	191	ASN	0	-0.102	-0.053	30.983	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	192	ALA	0	0.034	0.012	33.536	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	193	HIS	1	0.790	0.851	34.879	0.069	0.069	0.000	0.000	0.000	0.000
124	A	194	ASP	-1	-0.808	-0.879	38.116	-0.084	-0.084	0.000	0.000	0.000	0.000
125	A	195	MET	0	-0.025	0.015	40.193	0.007	0.007	0.000	0.000	0.000	0.000
126	A	196	ASN	0	-0.032	-0.017	42.855	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	197	VAL	0	-0.004	-0.011	45.227	0.002	0.002	0.000	0.000	0.000	0.000
128	A	198	TYR	0	-0.019	-0.020	47.940	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	199	PHE	0	-0.009	-0.006	48.651	0.000	0.000	0.000	0.000	0.000	0.000
130	A	200	VAL	0	0.050	0.008	54.049	0.001	0.001	0.000	0.000	0.000	0.000
131	A	201	LYS	1	0.816	0.919	57.884	0.043	0.043	0.000	0.000	0.000	0.000
132	A	202	THR	0	-0.016	-0.022	60.300	0.001	0.001	0.000	0.000	0.000	0.000
133	A	203	LYS	1	0.840	0.912	62.874	0.041	0.041	0.000	0.000	0.000	0.000
134	A	204	ASP	-1	-0.837	-0.917	63.257	-0.042	-0.042	0.000	0.000	0.000	0.000
135	A	205	ASN	0	-0.009	0.006	61.171	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	206	GLU	-1	-0.789	-0.880	60.055	-0.042	-0.042	0.000	0.000	0.000	0.000
137	A	207	TRP	0	0.002	-0.021	56.316	0.001	0.001	0.000	0.000	0.000	0.000
138	A	208	ALA	0	0.003	0.017	56.296	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	209	VAL	0	-0.014	-0.015	50.439	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	210	TYR	0	0.023	0.021	52.580	0.001	0.001	0.000	0.000	0.000	0.000
141	A	211	THR	0	0.008	0.001	47.297	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	212	HIS	0	0.012	0.000	47.143	0.002	0.002	0.000	0.000	0.000	0.000
143	A	213	ASP	-1	-0.694	-0.843	42.093	-0.060	-0.060	0.000	0.000	0.000	0.000
144	A	214	SER	0	-0.092	-0.057	42.903	0.003	0.003	0.000	0.000	0.000	0.000
145	A	215	SER	0	0.024	0.024	39.545	0.000	0.000	0.000	0.000	0.000	0.000
146	A	216	ASP	-1	-0.769	-0.872	41.542	-0.033	-0.033	0.000	0.000	0.000	0.000
147	A	217	PRO	0	-0.050	-0.028	43.938	0.000	0.000	0.000	0.000	0.000	0.000
148	A	218	ALA	0	-0.026	-0.014	46.827	0.002	0.002	0.000	0.000	0.000	0.000
149	A	219	ALA	0	-0.020	0.005	46.858	0.000	0.000	0.000	0.000	0.000	0.000
150	A	220	THR	0	-0.022	-0.017	48.850	0.001	0.001	0.000	0.000	0.000	0.000
151	A	221	ALA	0	0.017	0.005	52.060	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	222	PRO	0	-0.014	0.005	51.645	0.001	0.001	0.000	0.000	0.000	0.000
153	A	223	THR	0	0.013	-0.004	54.183	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	224	THR	0	-0.034	-0.017	56.138	0.001	0.001	0.000	0.000	0.000	0.000
155	A	225	ALA	0	-0.033	-0.007	55.350	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	226	SER	0	-0.002	-0.023	50.387	0.002	0.002	0.000	0.000	0.000	0.000
157	A	227	THR	0	-0.014	-0.016	51.520	0.000	0.000	0.000	0.000	0.000	0.000
158	A	228	THR	0	-0.033	-0.032	54.243	0.002	0.002	0.000	0.000	0.000	0.000
159	A	229	LEU	0	-0.031	0.022	51.441	0.000	0.000	0.000	0.000	0.000	0.000
160	A	230	LYS	1	0.874	0.929	55.543	0.046	0.046	0.000	0.000	0.000	0.000
161	A	231	PHE	0	0.003	0.001	54.045	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	232	ASN	0	0.031	0.009	59.004	0.002	0.002	0.000	0.000	0.000	0.000
163	A	233	GLU	-1	-0.925	-0.979	61.249	-0.045	-0.045	0.000	0.000	0.000	0.000
164	A	234	ASN	0	-0.083	-0.032	59.992	0.000	0.000	0.000	0.000	0.000	0.000
165	A	235	GLY	0	0.029	0.024	58.306	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	236	ILE	0	-0.022	-0.009	54.789	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	237	LEU	0	-0.037	-0.014	51.233	0.003	0.003	0.000	0.000	0.000	0.000
168	A	238	GLU	-1	-0.892	-0.931	55.022	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	239	SER	0	-0.023	-0.022	55.930	0.001	0.001	0.000	0.000	0.000	0.000
170	A	240	GLY	0	0.063	0.027	54.681	0.000	0.000	0.000	0.000	0.000	0.000
171	A	241	GLY	0	0.031	0.014	51.370	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	242	THR	0	-0.070	-0.039	46.745	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	243	VAL	0	0.009	0.021	47.918	0.003	0.003	0.000	0.000	0.000	0.000
174	A	244	ASN	0	-0.015	-0.001	46.213	-0.007	-0.007	0.000	0.000	0.000	0.000
175	A	245	ILE	0	-0.006	-0.002	44.750	0.004	0.004	0.000	0.000	0.000	0.000
176	A	246	THR	0	-0.004	-0.011	43.840	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	247	THR	0	-0.075	-0.050	39.740	0.000	0.000	0.000	0.000	0.000	0.000
178	A	248	GLY	0	0.031	0.016	43.075	0.003	0.003	0.000	0.000	0.000	0.000
179	A	249	THR	0	-0.105	-0.059	41.243	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	250	ILE	0	0.065	0.019	37.247	0.002	0.002	0.000	0.000	0.000	0.000
181	A	251	ASN	0	-0.029	-0.012	34.938	0.003	0.003	0.000	0.000	0.000	0.000
182	A	252	GLY	0	0.009	0.006	37.650	0.002	0.002	0.000	0.000	0.000	0.000
183	A	253	ALA	0	-0.046	-0.003	36.114	0.001	0.001	0.000	0.000	0.000	0.000
184	A	254	THR	0	-0.036	-0.029	37.691	0.001	0.001	0.000	0.000	0.000	0.000
185	A	255	ALA	0	0.028	0.017	38.436	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	256	ALA	0	0.013	0.023	37.510	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	257	THR	0	-0.045	-0.033	39.295	0.006	0.006	0.000	0.000	0.000	0.000
188	A	258	PHE	0	-0.015	-0.006	39.755	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	259	SER	0	0.012	0.026	41.645	0.005	0.005	0.000	0.000	0.000	0.000
190	A	260	LEU	0	0.010	0.004	42.340	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	261	SER	0	-0.025	-0.024	43.905	0.003	0.003	0.000	0.000	0.000	0.000
192	A	262	PHE	0	0.048	0.008	44.943	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	263	LEU	0	0.051	0.029	45.181	0.002	0.002	0.000	0.000	0.000	0.000
194	A	264	ASN	0	-0.020	-0.015	44.879	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	265	SER	0	0.006	0.010	48.435	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	266	MET	0	-0.065	-0.030	50.107	0.000	0.000	0.000	0.000	0.000	0.000
197	A	267	GLN	0	-0.012	-0.009	53.505	0.001	0.001	0.000	0.000	0.000	0.000
198	A	268	GLN	0	0.006	0.002	52.821	0.003	0.003	0.000	0.000	0.000	0.000
199	A	269	ASN	0	0.029	0.008	57.395	0.000	0.000	0.000	0.000	0.000	0.000
200	A	270	THR	0	0.012	0.009	59.878	0.002	0.002	0.000	0.000	0.000	0.000
201	A	271	GLY	0	0.037	0.028	56.627	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	272	ALA	0	-0.012	-0.007	54.266	0.002	0.002	0.000	0.000	0.000	0.000
203	A	273	ASN	0	-0.014	-0.014	53.388	-0.004	-0.004	0.000	0.000	0.000	0.000
204	A	274	ASN	0	-0.001	-0.018	46.791	0.001	0.001	0.000	0.000	0.000	0.000
205	A	275	ILE	0	0.019	0.023	43.768	0.000	0.000	0.000	0.000	0.000	0.000
206	A	276	VAL	0	-0.048	-0.017	43.729	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	277	ALA	0	0.037	0.013	40.115	-0.006	-0.006	0.000	0.000	0.000	0.000
208	A	278	THR	0	-0.021	-0.012	39.516	0.005	0.005	0.000	0.000	0.000	0.000
209	A	279	ASN	0	0.018	0.020	34.320	-0.009	-0.009	0.000	0.000	0.000	0.000
210	A	280	GLN	0	0.021	0.004	32.421	0.017	0.017	0.000	0.000	0.000	0.000
211	A	281	ASN	0	0.039	0.031	33.052	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	282	GLY	0	0.057	0.036	31.628	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	283	TYR	0	-0.006	-0.002	26.197	-0.008	-0.008	0.000	0.000	0.000	0.000
214	A	284	LYS	1	0.892	0.946	23.260	0.178	0.178	0.000	0.000	0.000	0.000
215	A	285	PRO	0	0.039	0.014	24.566	-0.016	-0.016	0.000	0.000	0.000	0.000
216	A	286	GLY	0	0.012	0.013	21.287	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	287	ASP	-1	-0.835	-0.884	18.117	-0.137	-0.137	0.000	0.000	0.000	0.000
218	A	288	LEU	0	-0.013	0.003	11.581	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	289	VAL	0	0.010	0.025	13.888	0.025	0.025	0.000	0.000	0.000	0.000
220	A	290	SER	0	-0.019	-0.007	10.386	-0.069	-0.069	0.000	0.000	0.000	0.000
221	A	291	TYR	0	-0.019	-0.037	4.172	1.111	1.199	-0.001	-0.007	-0.080	0.000
222	A	292	GLN	0	0.005	0.003	9.047	-0.439	-0.439	0.000	0.000	0.000	0.000
223	A	293	ILE	0	-0.016	0.002	8.216	0.227	0.227	0.000	0.000	0.000	0.000
224	A	294	ASN	0	0.063	0.035	11.579	-0.136	-0.136	0.000	0.000	0.000	0.000
225	A	295	ASN	0	0.037	0.015	15.006	0.070	0.070	0.000	0.000	0.000	0.000
226	A	296	ASP	-1	-0.801	-0.891	16.710	-0.500	-0.500	0.000	0.000	0.000	0.000
227	A	297	GLY	0	0.024	0.017	14.733	0.066	0.066	0.000	0.000	0.000	0.000
228	A	298	THR	0	-0.060	-0.033	15.026	-0.018	-0.018	0.000	0.000	0.000	0.000
229	A	299	VAL	0	-0.006	-0.001	11.019	-0.116	-0.116	0.000	0.000	0.000	0.000
230	A	300	VAL	0	-0.003	-0.010	13.042	0.148	0.148	0.000	0.000	0.000	0.000
231	A	301	GLY	0	0.030	0.024	12.806	-0.180	-0.180	0.000	0.000	0.000	0.000
232	A	302	ASN	0	0.016	-0.018	13.643	0.132	0.132	0.000	0.000	0.000	0.000
233	A	303	TYR	0	-0.007	-0.003	15.347	-0.027	-0.027	0.000	0.000	0.000	0.000
234	A	304	SER	0	0.026	-0.022	18.071	0.008	0.008	0.000	0.000	0.000	0.000
235	A	305	ASN	0	-0.077	-0.053	20.279	0.007	0.007	0.000	0.000	0.000	0.000
236	A	306	GLU	-1	-0.901	-0.954	21.481	-0.295	-0.295	0.000	0.000	0.000	0.000
237	A	307	GLN	0	-0.039	-0.005	21.384	0.017	0.017	0.000	0.000	0.000	0.000
238	A	308	GLU	-1	-0.898	-0.955	18.067	-0.450	-0.450	0.000	0.000	0.000	0.000
239	A	309	GLN	0	-0.057	-0.043	18.066	0.085	0.085	0.000	0.000	0.000	0.000
240	A	310	VAL	0	-0.026	-0.001	17.107	-0.065	-0.065	0.000	0.000	0.000	0.000
241	A	311	LEU	0	-0.006	-0.012	13.285	0.057	0.057	0.000	0.000	0.000	0.000
242	A	312	GLY	0	0.033	-0.001	16.437	0.061	0.061	0.000	0.000	0.000	0.000
243	A	313	GLN	0	-0.063	-0.039	16.641	-0.033	-0.033	0.000	0.000	0.000	0.000
244	A	314	ILE	0	-0.022	0.002	11.142	0.065	0.065	0.000	0.000	0.000	0.000
245	A	315	VAL	0	-0.046	-0.016	15.661	0.008	0.008	0.000	0.000	0.000	0.000
246	A	316	LEU	0	-0.043	-0.022	16.830	-0.024	-0.024	0.000	0.000	0.000	0.000
247	A	317	ALA	0	-0.002	-0.008	19.745	0.030	0.030	0.000	0.000	0.000	0.000
248	A	318	ASN	0	0.015	-0.020	22.366	-0.008	-0.008	0.000	0.000	0.000	0.000
249	A	319	PHE	0	-0.014	0.006	23.148	0.011	0.011	0.000	0.000	0.000	0.000
250	A	320	ALA	0	-0.018	0.000	28.112	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	321	ASN	0	-0.051	-0.034	30.599	-0.005	-0.005	0.000	0.000	0.000	0.000
252	A	322	ASN	0	0.000	-0.025	25.403	0.005	0.005	0.000	0.000	0.000	0.000
253	A	323	GLU	-1	-0.889	-0.927	26.970	-0.023	-0.023	0.000	0.000	0.000	0.000
254	A	324	GLY	0	0.042	0.028	29.510	0.009	0.009	0.000	0.000	0.000	0.000
255	A	325	LEU	0	-0.051	-0.004	23.875	0.005	0.005	0.000	0.000	0.000	0.000
256	A	326	ALA	0	0.026	0.013	26.745	0.007	0.007	0.000	0.000	0.000	0.000
257	A	327	SER	0	-0.008	0.000	22.340	0.010	0.010	0.000	0.000	0.000	0.000
258	A	328	GLN	0	-0.064	-0.052	20.508	0.016	0.016	0.000	0.000	0.000	0.000
259	A	329	GLY	0	0.024	0.024	20.210	0.027	0.027	0.000	0.000	0.000	0.000
260	A	330	ASP	-1	-0.891	-0.940	15.426	0.307	0.307	0.000	0.000	0.000	0.000
261	A	331	ASN	0	-0.022	-0.011	15.568	-0.029	-0.029	0.000	0.000	0.000	0.000
262	A	332	VAL	0	0.011	0.034	15.505	-0.050	-0.050	0.000	0.000	0.000	0.000
263	A	333	TRP	0	-0.028	-0.016	18.085	0.014	0.014	0.000	0.000	0.000	0.000
264	A	334	ALA	0	0.054	0.017	21.225	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	335	ALA	0	-0.008	0.001	24.052	-0.005	-0.005	0.000	0.000	0.000	0.000
266	A	336	THR	0	-0.018	-0.032	26.982	0.012	0.012	0.000	0.000	0.000	0.000
267	A	337	GLN	0	-0.022	-0.024	30.587	-0.007	-0.007	0.000	0.000	0.000	0.000
268	A	338	ALA	0	0.019	0.019	32.844	-0.005	-0.005	0.000	0.000	0.000	0.000
269	A	339	SER	0	0.019	0.017	28.685	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	340	GLY	0	0.008	0.007	30.772	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	341	VAL	0	-0.002	-0.012	29.358	0.003	0.003	0.000	0.000	0.000	0.000
272	A	342	ALA	0	0.031	0.016	24.778	-0.006	-0.006	0.000	0.000	0.000	0.000
273	A	343	LEU	0	-0.025	-0.003	26.866	0.001	0.001	0.000	0.000	0.000	0.000
274	A	344	LEU	0	0.004	-0.014	22.584	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	345	GLY	0	0.013	0.002	23.041	0.013	0.013	0.000	0.000	0.000	0.000
276	A	346	THR	0	-0.006	0.007	20.199	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	347	ALA	0	0.023	0.022	18.395	0.021	0.021	0.000	0.000	0.000	0.000
278	A	348	GLY	0	-0.015	-0.018	20.368	-0.016	-0.016	0.000	0.000	0.000	0.000
279	A	349	SER	0	-0.024	-0.015	23.231	0.025	0.025	0.000	0.000	0.000	0.000
280	A	350	GLY	0	-0.003	0.004	25.992	0.003	0.003	0.000	0.000	0.000	0.000
281	A	351	ASN	0	-0.045	-0.009	27.150	0.001	0.001	0.000	0.000	0.000	0.000
282	A	352	PHE	0	0.019	0.020	22.161	0.000	0.000	0.000	0.000	0.000	0.000
283	A	353	GLY	0	0.036	0.022	23.159	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	354	LYS	1	0.856	0.909	19.946	0.500	0.500	0.000	0.000	0.000	0.000
285	A	355	LEU	0	-0.023	-0.011	13.551	0.019	0.019	0.000	0.000	0.000	0.000
286	A	356	THR	0	-0.018	-0.016	14.338	-0.039	-0.039	0.000	0.000	0.000	0.000
287	A	357	ASN	0	-0.022	-0.010	12.243	0.183	0.183	0.000	0.000	0.000	0.000
288	A	358	GLY	0	0.022	0.020	12.610	0.118	0.118	0.000	0.000	0.000	0.000
289	A	359	ALA	0	-0.018	-0.012	7.362	-0.140	-0.140	0.000	0.000	0.000	0.000
290	A	360	LEU	0	0.008	-0.003	8.100	0.370	0.370	0.000	0.000	0.000	0.000
291	A	361	GLU	-1	-0.810	-0.870	1.844	-20.371	-23.539	11.825	-5.243	-3.414	-0.061
292	A	362	ALA	0	0.011	0.000	6.550	0.620	0.620	0.000	0.000	0.000	0.000
293	A	363	SER	0	-0.071	-0.055	7.320	-0.056	-0.056	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:71:GLY)