FMO DATABASE

FMODB ID: XYNV2

Calculation Name: 1GXM-B-Xray29

Preferred Name:

Target Type:

Ligand Name: glycerol

ligand 3-letter code: GOL

PDB ID: 1GXM

Chain ID: B

ChEMBL ID:

UniProt ID: Q9F7L3

Base Structure: X-ray

Registration Date: 2018-09-06

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	Apo structure with with a 3 angstrom solvent shell.
Procedure	Auto-FMO protocol ver. 1.20180227

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	348
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-5194783.943041
FMO2-HF: Nuclear repulsion	5064871.30851
FMO2-HF: Total energy	-129912.634531
FMO2-MP2: Total energy	-130293.70452

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:318:GLY)

Summations of interaction energy for fragment #1(B:318: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.
0.341	1.372	-0.013	-0.516	-0.501	0

Interaction energy analysis for fragmet #1(B:318: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 : -0.003

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	B	320	VAL	0	0.008	0.012	3.829	-0.020	1.011	-0.013	-0.516	-0.501
4	B	321	PRO	0	0.009	0.006	6.419	0.455	0.455	0.000	0.000	0.000
5	B	322	ARG	1	1.020	1.001	8.332	-0.204	-0.204	0.000	0.000	0.000
6	B	323	GLY	0	-0.011	-0.012	11.768	0.024	0.024	0.000	0.000	0.000
7	B	324	SER	0	0.013	0.005	10.853	0.016	0.016	0.000	0.000	0.000
8	B	325	HIS	0	-0.005	0.000	12.667	-0.002	-0.002	0.000	0.000	0.000
9	B	326	MET	0	-0.062	-0.017	16.024	0.027	0.027	0.000	0.000	0.000
10	B	327	THR	0	0.021	0.014	17.026	-0.006	-0.006	0.000	0.000	0.000
11	B	328	GLY	0	0.020	0.012	19.131	0.007	0.007	0.000	0.000	0.000
12	B	329	ARG	1	0.791	0.867	20.140	-0.035	-0.035	0.000	0.000	0.000
13	B	330	MET	0	0.027	0.033	22.330	0.002	0.002	0.000	0.000	0.000
14	B	331	LEU	0	0.038	0.026	20.433	-0.010	-0.010	0.000	0.000	0.000
15	B	332	THR	0	0.001	0.005	20.018	0.000	0.000	0.000	0.000	0.000
16	B	333	LEU	0	0.034	-0.001	22.048	0.006	0.006	0.000	0.000	0.000
17	B	334	ASP	-1	-0.955	-0.962	22.135	-0.158	-0.158	0.000	0.000	0.000
18	B	335	GLY	0	0.056	0.009	23.126	-0.011	-0.011	0.000	0.000	0.000
19	B	336	ASN	0	-0.021	-0.004	25.465	0.008	0.008	0.000	0.000	0.000
20	B	337	PRO	0	0.028	-0.002	27.456	0.002	0.002	0.000	0.000	0.000
21	B	338	ALA	0	0.055	0.041	30.743	0.002	0.002	0.000	0.000	0.000
22	B	339	ALA	0	0.015	-0.001	29.442	0.003	0.003	0.000	0.000	0.000
23	B	340	ASN	0	-0.023	-0.015	28.403	-0.001	-0.001	0.000	0.000	0.000
24	B	341	TRP	0	-0.022	0.009	32.024	0.001	0.001	0.000	0.000	0.000
25	B	342	LEU	0	0.030	0.012	34.710	0.002	0.002	0.000	0.000	0.000
26	B	343	ASN	0	0.012	-0.029	31.480	0.005	0.005	0.000	0.000	0.000
27	B	344	ASN	0	-0.041	-0.012	35.084	0.004	0.004	0.000	0.000	0.000
28	B	345	ALA	0	0.014	0.005	37.058	0.002	0.002	0.000	0.000	0.000
29	B	346	ARG	1	0.797	0.888	34.354	0.064	0.064	0.000	0.000	0.000
30	B	347	THR	0	-0.031	-0.017	38.976	0.001	0.001	0.000	0.000	0.000
31	B	348	LYS	1	0.953	1.007	41.532	0.045	0.045	0.000	0.000	0.000
32	B	349	TRP	0	-0.009	-0.002	42.984	0.000	0.000	0.000	0.000	0.000
33	B	350	SER	0	0.074	0.047	45.560	-0.001	-0.001	0.000	0.000	0.000
34	B	351	ALA	0	0.097	0.028	46.531	0.002	0.002	0.000	0.000	0.000
35	B	352	SER	0	-0.043	-0.030	48.080	0.002	0.002	0.000	0.000	0.000
36	B	353	ARG	1	0.902	0.955	49.959	0.035	0.035	0.000	0.000	0.000
37	B	354	ALA	0	0.038	0.021	49.925	0.001	0.001	0.000	0.000	0.000
38	B	355	ASP	-1	-0.805	-0.881	51.358	-0.026	-0.026	0.000	0.000	0.000
39	B	356	VAL	0	0.014	0.020	53.583	0.001	0.001	0.000	0.000	0.000
40	B	357	VAL	0	0.028	0.024	49.299	0.001	0.001	0.000	0.000	0.000
41	B	358	LEU	0	-0.022	-0.009	52.615	0.001	0.001	0.000	0.000	0.000
42	B	359	SER	0	-0.067	-0.033	54.077	0.001	0.001	0.000	0.000	0.000
43	B	360	TYR	0	0.013	-0.027	54.832	0.001	0.001	0.000	0.000	0.000
44	B	361	GLN	0	-0.112	-0.042	51.564	0.001	0.001	0.000	0.000	0.000
45	B	362	GLN	0	-0.014	-0.024	55.028	0.002	0.002	0.000	0.000	0.000
46	B	363	ASN	0	-0.013	-0.016	56.462	-0.001	-0.001	0.000	0.000	0.000
47	B	364	ASN	0	-0.029	-0.022	55.131	-0.001	-0.001	0.000	0.000	0.000
48	B	365	GLY	0	0.004	0.000	52.827	0.000	0.000	0.000	0.000	0.000
49	B	366	GLY	0	0.032	0.037	51.073	-0.002	-0.002	0.000	0.000	0.000
50	B	367	TRP	0	0.004	-0.028	49.478	0.000	0.000	0.000	0.000	0.000
51	B	368	PRO	0	0.029	0.019	52.703	0.000	0.000	0.000	0.000	0.000
52	B	369	LYS	1	0.891	0.924	53.069	0.025	0.025	0.000	0.000	0.000
53	B	370	ASN	0	-0.028	0.002	47.866	0.000	0.000	0.000	0.000	0.000
54	B	371	LEU	0	-0.001	0.004	50.840	0.001	0.001	0.000	0.000	0.000
55	B	372	ASP	-1	-0.793	-0.890	50.718	-0.036	-0.036	0.000	0.000	0.000
56	B	373	TYR	0	-0.016	-0.060	49.632	0.001	0.001	0.000	0.000	0.000
57	B	374	ASN	0	-0.057	-0.034	48.465	0.000	0.000	0.000	0.000	0.000
58	B	375	SER	0	-0.063	-0.035	52.706	0.001	0.001	0.000	0.000	0.000
59	B	376	VAL	0	-0.048	0.005	55.264	0.001	0.001	0.000	0.000	0.000
60	B	377	GLY	0	0.041	0.022	57.535	0.000	0.000	0.000	0.000	0.000
61	B	378	ASN	0	-0.041	-0.022	59.126	-0.001	-0.001	0.000	0.000	0.000
62	B	379	GLY	0	0.039	0.027	59.246	0.001	0.001	0.000	0.000	0.000
63	B	380	GLY	0	0.004	-0.014	60.202	0.000	0.000	0.000	0.000	0.000
64	B	381	GLY	0	-0.016	0.014	59.140	0.001	0.001	0.000	0.000	0.000
65	B	382	GLY	0	0.036	0.014	60.225	0.000	0.000	0.000	0.000	0.000
66	B	383	ASN	0	-0.027	-0.029	60.500	0.000	0.000	0.000	0.000	0.000
67	B	384	GLU	-1	-0.919	-0.940	59.282	-0.013	-0.013	0.000	0.000	0.000
68	B	385	SER	0	-0.050	-0.040	55.916	0.000	0.000	0.000	0.000	0.000
69	B	386	GLY	0	-0.021	0.004	53.217	-0.001	-0.001	0.000	0.000	0.000
70	B	387	THR	0	-0.021	-0.031	50.939	0.001	0.001	0.000	0.000	0.000
71	B	388	ILE	0	-0.030	0.000	44.738	-0.001	-0.001	0.000	0.000	0.000
72	B	389	ASP	-1	-0.925	-0.964	46.306	-0.025	-0.025	0.000	0.000	0.000
73	B	390	ASN	0	0.016	0.012	46.238	-0.003	-0.003	0.000	0.000	0.000
74	B	391	GLY	0	0.006	0.015	44.114	-0.001	-0.001	0.000	0.000	0.000
75	B	392	ALA	0	0.022	0.029	45.056	-0.001	-0.001	0.000	0.000	0.000
76	B	393	THR	0	0.003	0.007	46.873	0.001	0.001	0.000	0.000	0.000
77	B	394	ILE	0	-0.016	-0.031	41.267	-0.001	-0.001	0.000	0.000	0.000
78	B	395	THR	0	-0.032	-0.043	42.759	-0.003	-0.003	0.000	0.000	0.000
79	B	396	GLU	-1	-0.776	-0.865	43.892	-0.032	-0.032	0.000	0.000	0.000
80	B	397	MET	0	-0.024	0.005	43.585	0.000	0.000	0.000	0.000	0.000
81	B	398	VAL	0	-0.010	-0.003	39.172	0.000	0.000	0.000	0.000	0.000
82	B	399	PHE	0	0.007	0.010	42.256	-0.001	-0.001	0.000	0.000	0.000
83	B	400	LEU	0	-0.010	-0.014	43.987	0.000	0.000	0.000	0.000	0.000
84	B	401	ALA	0	-0.005	0.004	42.451	0.001	0.001	0.000	0.000	0.000
85	B	402	GLU	-1	-0.809	-0.895	39.525	-0.054	-0.054	0.000	0.000	0.000
86	B	403	VAL	0	-0.016	-0.011	42.548	0.000	0.000	0.000	0.000	0.000
87	B	404	TYR	0	-0.130	-0.115	45.484	0.001	0.001	0.000	0.000	0.000
88	B	405	LYS	1	0.837	0.906	37.572	0.051	0.051	0.000	0.000	0.000
89	B	406	SER	0	-0.049	-0.020	42.663	-0.001	-0.001	0.000	0.000	0.000
90	B	407	GLY	0	-0.011	-0.006	44.403	0.000	0.000	0.000	0.000	0.000
91	B	408	GLY	0	-0.004	0.010	47.591	0.001	0.001	0.000	0.000	0.000
92	B	409	ASN	0	0.000	-0.004	49.188	0.003	0.003	0.000	0.000	0.000
93	B	410	THR	0	0.063	0.009	51.249	-0.001	-0.001	0.000	0.000	0.000
94	B	411	LYS	1	0.912	0.977	52.410	0.025	0.025	0.000	0.000	0.000
95	B	412	TYR	0	-0.031	-0.060	49.268	0.000	0.000	0.000	0.000	0.000
96	B	413	ARG	1	0.838	0.948	47.822	0.023	0.023	0.000	0.000	0.000
97	B	414	ASP	-1	-0.856	-0.947	49.298	-0.020	-0.020	0.000	0.000	0.000
98	B	415	ALA	0	0.011	0.015	50.898	0.001	0.001	0.000	0.000	0.000
99	B	416	VAL	0	0.018	0.018	44.803	0.000	0.000	0.000	0.000	0.000
100	B	417	ARG	1	0.837	0.903	47.594	0.022	0.022	0.000	0.000	0.000
101	B	418	LYS	1	0.880	0.939	49.024	0.018	0.018	0.000	0.000	0.000
102	B	419	ALA	0	0.042	0.028	47.642	0.001	0.001	0.000	0.000	0.000
103	B	420	ALA	0	-0.010	-0.009	45.199	0.000	0.000	0.000	0.000	0.000
104	B	421	ASN	0	-0.031	-0.021	46.571	0.002	0.002	0.000	0.000	0.000
105	B	422	PHE	0	-0.009	0.020	49.080	0.001	0.001	0.000	0.000	0.000
106	B	423	LEU	0	0.009	0.002	43.672	0.001	0.001	0.000	0.000	0.000
107	B	424	VAL	0	-0.013	-0.004	45.146	0.001	0.001	0.000	0.000	0.000
108	B	425	ASN	0	-0.043	-0.030	47.409	0.002	0.002	0.000	0.000	0.000
109	B	426	SER	0	-0.072	-0.039	48.250	0.001	0.001	0.000	0.000	0.000
110	B	427	GLN	0	-0.091	-0.050	42.682	0.001	0.001	0.000	0.000	0.000
111	B	428	TYR	0	-0.010	-0.032	48.111	0.002	0.002	0.000	0.000	0.000
112	B	429	SER	0	-0.051	-0.038	47.587	0.000	0.000	0.000	0.000	0.000
113	B	430	THR	0	0.012	-0.016	45.940	0.000	0.000	0.000	0.000	0.000
114	B	431	GLY	0	0.013	0.006	43.310	0.000	0.000	0.000	0.000	0.000
115	B	432	ALA	0	-0.028	0.000	43.735	-0.002	-0.002	0.000	0.000	0.000
116	B	433	LEU	0	-0.001	-0.011	42.825	0.000	0.000	0.000	0.000	0.000
117	B	434	PRO	0	0.016	0.029	46.277	-0.001	-0.001	0.000	0.000	0.000
118	B	435	GLN	0	0.042	0.037	48.655	0.000	0.000	0.000	0.000	0.000
119	B	436	PHE	0	-0.022	-0.016	49.787	-0.001	-0.001	0.000	0.000	0.000
120	B	437	TYR	0	0.041	0.032	52.173	0.001	0.001	0.000	0.000	0.000
121	B	438	PRO	0	0.039	-0.014	54.079	-0.001	-0.001	0.000	0.000	0.000
122	B	439	LEU	0	-0.027	0.021	53.216	-0.001	-0.001	0.000	0.000	0.000
123	B	440	LYS	1	0.934	0.976	56.607	0.015	0.015	0.000	0.000	0.000
124	B	441	GLY	0	0.014	0.032	57.532	0.000	0.000	0.000	0.000	0.000
125	B	442	GLY	0	-0.022	-0.019	57.462	-0.001	-0.001	0.000	0.000	0.000
126	B	443	TYR	0	0.030	-0.002	52.057	0.000	0.000	0.000	0.000	0.000
127	B	444	SER	0	-0.027	-0.022	52.009	0.000	0.000	0.000	0.000	0.000
128	B	445	ASP	-1	-0.794	-0.900	52.060	-0.010	-0.010	0.000	0.000	0.000
129	B	446	HIS	0	-0.007	0.011	49.104	0.001	0.001	0.000	0.000	0.000
130	B	447	ALA	0	0.016	0.022	44.743	-0.001	-0.001	0.000	0.000	0.000
131	B	448	THR	0	-0.027	-0.028	45.845	0.000	0.000	0.000	0.000	0.000
132	B	449	PHE	0	-0.022	-0.024	39.840	-0.001	-0.001	0.000	0.000	0.000
133	B	450	ASN	0	-0.011	-0.008	41.849	-0.002	-0.002	0.000	0.000	0.000
134	B	451	ASP	-1	-0.850	-0.923	43.088	-0.029	-0.029	0.000	0.000	0.000
135	B	452	ASN	0	-0.045	-0.024	38.135	-0.001	-0.001	0.000	0.000	0.000
136	B	453	GLY	0	0.040	0.032	40.396	-0.001	-0.001	0.000	0.000	0.000
137	B	454	MET	0	0.007	0.013	40.763	0.000	0.000	0.000	0.000	0.000
138	B	455	ALA	0	0.027	0.011	36.285	0.000	0.000	0.000	0.000	0.000
139	B	456	TYR	0	0.013	0.000	35.077	-0.003	-0.003	0.000	0.000	0.000
140	B	457	ALA	0	0.045	0.028	38.498	-0.001	-0.001	0.000	0.000	0.000
141	B	458	LEU	0	-0.025	-0.002	37.691	0.000	0.000	0.000	0.000	0.000
142	B	459	THR	0	0.000	-0.012	33.801	-0.001	-0.001	0.000	0.000	0.000
143	B	460	VAL	0	-0.020	-0.014	36.157	-0.002	-0.002	0.000	0.000	0.000
144	B	461	LEU	0	-0.012	-0.004	38.732	0.000	0.000	0.000	0.000	0.000
145	B	462	ASP	-1	-0.775	-0.880	32.751	-0.032	-0.032	0.000	0.000	0.000
146	B	463	PHE	0	-0.005	-0.015	31.290	-0.002	-0.002	0.000	0.000	0.000
147	B	464	ALA	0	0.004	0.012	35.490	0.000	0.000	0.000	0.000	0.000
148	B	465	ALA	0	-0.040	-0.031	36.714	0.001	0.001	0.000	0.000	0.000
149	B	466	ASN	0	-0.113	-0.061	32.575	0.004	0.004	0.000	0.000	0.000
150	B	467	LYS	1	0.910	0.958	33.889	0.025	0.025	0.000	0.000	0.000
151	B	468	ARG	1	0.889	0.948	29.636	0.043	0.043	0.000	0.000	0.000
152	B	469	ALA	0	0.006	0.033	34.177	0.003	0.003	0.000	0.000	0.000
153	B	470	PRO	0	-0.029	-0.021	35.552	-0.002	-0.002	0.000	0.000	0.000
154	B	471	PHE	0	-0.010	-0.042	37.959	0.003	0.003	0.000	0.000	0.000
155	B	472	ASP	-1	-0.865	-0.913	36.406	-0.047	-0.047	0.000	0.000	0.000
156	B	473	THR	0	0.031	0.024	38.649	0.001	0.001	0.000	0.000	0.000
157	B	474	ASP	-1	-0.791	-0.852	42.248	-0.026	-0.026	0.000	0.000	0.000
158	B	475	VAL	0	-0.002	-0.001	43.095	0.002	0.002	0.000	0.000	0.000
159	B	476	PHE	0	-0.011	0.012	41.935	0.002	0.002	0.000	0.000	0.000
160	B	477	SER	0	0.040	0.023	44.051	0.000	0.000	0.000	0.000	0.000
161	B	478	ASP	-1	-0.807	-0.914	41.781	-0.018	-0.018	0.000	0.000	0.000
162	B	479	ASN	0	0.013	0.002	43.069	0.001	0.001	0.000	0.000	0.000
163	B	480	ASP	-1	-0.819	-0.907	44.789	-0.016	-0.016	0.000	0.000	0.000
164	B	481	ARG	1	0.843	0.918	38.651	0.024	0.024	0.000	0.000	0.000
165	B	482	THR	0	-0.005	0.009	40.678	0.001	0.001	0.000	0.000	0.000
166	B	483	ARG	1	0.906	0.953	42.201	0.015	0.015	0.000	0.000	0.000
167	B	484	PHE	0	0.009	-0.002	40.755	0.001	0.001	0.000	0.000	0.000
168	B	485	LYS	1	1.024	1.018	34.622	0.006	0.006	0.000	0.000	0.000
169	B	486	THR	0	-0.042	-0.014	39.039	0.002	0.002	0.000	0.000	0.000
170	B	487	ALA	0	0.019	0.015	41.547	0.001	0.001	0.000	0.000	0.000
171	B	488	VAL	0	0.031	0.021	35.593	0.000	0.000	0.000	0.000	0.000
172	B	489	THR	0	-0.058	-0.023	37.174	0.001	0.001	0.000	0.000	0.000
173	B	490	LYS	1	0.947	0.975	38.217	0.007	0.007	0.000	0.000	0.000
174	B	491	GLY	0	0.040	0.021	40.101	0.001	0.001	0.000	0.000	0.000
175	B	492	THR	0	-0.018	-0.031	33.860	-0.001	-0.001	0.000	0.000	0.000
176	B	493	ASP	-1	-0.880	-0.927	36.913	0.007	0.007	0.000	0.000	0.000
177	B	494	TYR	0	-0.007	-0.036	38.782	0.001	0.001	0.000	0.000	0.000
178	B	495	ILE	0	-0.011	-0.010	35.585	0.000	0.000	0.000	0.000	0.000
179	B	496	LEU	0	-0.014	-0.002	32.867	0.000	0.000	0.000	0.000	0.000
180	B	497	LYS	1	0.826	0.911	36.814	-0.006	-0.006	0.000	0.000	0.000
181	B	498	ALA	0	-0.017	-0.007	40.270	0.001	0.001	0.000	0.000	0.000
182	B	499	GLN	0	-0.095	-0.039	32.543	0.001	0.001	0.000	0.000	0.000
183	B	500	TRP	0	0.016	-0.008	38.273	0.003	0.003	0.000	0.000	0.000
184	B	501	LYS	1	0.953	0.971	37.609	-0.015	-0.015	0.000	0.000	0.000
185	B	502	GLN	0	-0.064	-0.038	38.206	0.000	0.000	0.000	0.000	0.000
186	B	503	ASN	0	-0.009	-0.022	38.885	0.002	0.002	0.000	0.000	0.000
187	B	504	GLY	0	0.004	0.003	39.018	0.002	0.002	0.000	0.000	0.000
188	B	505	VAL	0	-0.014	0.004	33.295	0.003	0.003	0.000	0.000	0.000
189	B	506	LEU	0	-0.020	0.002	32.843	-0.003	-0.003	0.000	0.000	0.000
190	B	507	THR	0	0.012	-0.006	33.620	-0.002	-0.002	0.000	0.000	0.000
191	B	508	VAL	0	-0.017	0.010	33.924	-0.002	-0.002	0.000	0.000	0.000
192	B	509	TRP	0	-0.007	-0.002	33.355	0.001	0.001	0.000	0.000	0.000
193	B	510	CYS	0	-0.037	0.009	39.587	-0.002	-0.002	0.000	0.000	0.000
194	B	511	ALA	0	0.004	-0.019	42.491	-0.001	-0.001	0.000	0.000	0.000
195	B	512	GLN	0	0.008	-0.020	43.953	-0.002	-0.002	0.000	0.000	0.000
196	B	513	HIS	0	0.020	0.010	42.628	-0.001	-0.001	0.000	0.000	0.000
197	B	514	GLY	0	0.043	0.014	46.585	-0.001	-0.001	0.000	0.000	0.000
198	B	515	ALA	0	0.002	0.022	47.789	0.001	0.001	0.000	0.000	0.000
199	B	516	LEU	0	-0.004	0.000	48.330	0.001	0.001	0.000	0.000	0.000
200	B	517	ASP	-1	-0.751	-0.833	49.494	-0.001	-0.001	0.000	0.000	0.000
201	B	518	TYR	0	0.015	0.007	43.610	0.001	0.001	0.000	0.000	0.000
202	B	519	GLN	0	0.032	0.037	45.035	-0.001	-0.001	0.000	0.000	0.000
203	B	520	PRO	0	0.009	0.009	44.495	-0.001	-0.001	0.000	0.000	0.000
204	B	521	LYS	1	0.833	0.931	46.870	0.005	0.005	0.000	0.000	0.000
205	B	522	LYS	1	0.861	0.923	49.030	0.006	0.006	0.000	0.000	0.000
206	B	523	ALA	0	0.023	-0.003	50.352	0.000	0.000	0.000	0.000	0.000
207	B	524	ARG	1	0.786	0.887	50.237	0.021	0.021	0.000	0.000	0.000
208	B	525	ALA	0	0.013	0.000	53.845	0.000	0.000	0.000	0.000	0.000
209	B	526	TYR	0	-0.006	-0.004	51.323	0.000	0.000	0.000	0.000	0.000
210	B	527	GLU	-1	-0.783	-0.855	49.271	-0.021	-0.021	0.000	0.000	0.000
211	B	528	LEU	0	0.021	0.011	49.751	0.001	0.001	0.000	0.000	0.000
212	B	529	GLU	-1	-0.770	-0.860	47.977	-0.009	-0.009	0.000	0.000	0.000
213	B	530	SER	0	-0.098	-0.072	44.403	0.000	0.000	0.000	0.000	0.000
214	B	531	LEU	0	0.012	0.016	38.264	0.000	0.000	0.000	0.000	0.000
215	B	532	SER	0	0.033	0.008	40.524	-0.002	-0.002	0.000	0.000	0.000
216	B	533	GLY	0	0.036	0.011	37.448	-0.001	-0.001	0.000	0.000	0.000
217	B	534	SER	0	-0.025	-0.023	36.966	-0.003	-0.003	0.000	0.000	0.000
218	B	535	GLU	-1	-0.834	-0.922	38.017	-0.034	-0.034	0.000	0.000	0.000
219	B	536	SER	0	-0.005	-0.009	35.460	0.001	0.001	0.000	0.000	0.000
220	B	537	VAL	0	-0.004	0.013	31.858	0.000	0.000	0.000	0.000	0.000
221	B	538	GLY	0	0.074	0.030	32.604	-0.003	-0.003	0.000	0.000	0.000
222	B	539	VAL	0	-0.004	0.004	34.178	-0.001	-0.001	0.000	0.000	0.000
223	B	540	LEU	0	0.008	0.018	29.827	0.001	0.001	0.000	0.000	0.000
224	B	541	ALA	0	0.007	0.005	29.420	-0.002	-0.002	0.000	0.000	0.000
225	B	542	PHE	0	0.033	0.017	30.056	-0.002	-0.002	0.000	0.000	0.000
226	B	543	LEU	0	0.022	0.027	30.400	0.001	0.001	0.000	0.000	0.000
227	B	544	MET	0	-0.071	-0.030	24.283	0.002	0.002	0.000	0.000	0.000
228	B	545	THR	0	-0.093	-0.059	26.452	-0.005	-0.005	0.000	0.000	0.000
229	B	546	GLN	0	-0.057	-0.018	28.835	0.005	0.005	0.000	0.000	0.000
230	B	547	PRO	0	0.017	-0.007	26.895	-0.001	-0.001	0.000	0.000	0.000
231	B	548	GLN	0	0.038	0.038	23.510	0.006	0.006	0.000	0.000	0.000
232	B	549	THR	0	-0.002	0.005	25.190	0.011	0.011	0.000	0.000	0.000
233	B	550	ALA	0	0.058	0.018	26.227	-0.002	-0.002	0.000	0.000	0.000
234	B	551	GLU	-1	-0.921	-0.956	27.275	0.016	0.016	0.000	0.000	0.000
235	B	552	ILE	0	0.022	0.008	28.142	-0.003	-0.003	0.000	0.000	0.000
236	B	553	GLU	-1	-0.805	-0.874	21.527	0.032	0.032	0.000	0.000	0.000
237	B	554	GLN	0	-0.037	-0.022	26.097	-0.007	-0.007	0.000	0.000	0.000
238	B	555	ALA	0	0.036	0.024	27.911	-0.003	-0.003	0.000	0.000	0.000
239	B	556	VAL	0	0.010	-0.007	26.282	-0.005	-0.005	0.000	0.000	0.000
240	B	557	ARG	1	0.836	0.915	19.119	-0.011	-0.011	0.000	0.000	0.000
241	B	558	ALA	0	-0.012	0.011	26.388	-0.003	-0.003	0.000	0.000	0.000
242	B	559	GLY	0	0.042	0.015	29.697	-0.002	-0.002	0.000	0.000	0.000
243	B	560	VAL	0	-0.009	-0.022	24.861	-0.004	-0.004	0.000	0.000	0.000
244	B	561	ALA	0	-0.008	-0.004	27.056	-0.005	-0.005	0.000	0.000	0.000
245	B	562	TRP	0	-0.033	-0.027	28.142	-0.002	-0.002	0.000	0.000	0.000
246	B	563	PHE	0	0.002	-0.003	30.120	-0.002	-0.002	0.000	0.000	0.000
247	B	564	ASN	0	0.017	0.003	24.612	-0.008	-0.008	0.000	0.000	0.000
248	B	565	SER	0	0.034	0.035	28.433	0.000	0.000	0.000	0.000	0.000
249	B	566	PRO	0	0.020	0.000	29.536	-0.001	-0.001	0.000	0.000	0.000
250	B	567	ARG	1	0.917	0.954	32.556	0.002	0.002	0.000	0.000	0.000
251	B	568	THR	0	-0.006	0.010	33.688	0.004	0.004	0.000	0.000	0.000
252	B	569	TYR	0	-0.042	0.001	28.960	-0.001	-0.001	0.000	0.000	0.000
253	B	570	LEU	0	-0.008	0.000	34.985	0.003	0.003	0.000	0.000	0.000
254	B	571	GLU	-1	-0.947	-1.004	32.641	-0.050	-0.050	0.000	0.000	0.000
255	B	572	GLY	0	0.076	0.058	34.576	0.003	0.003	0.000	0.000	0.000
256	B	573	TYR	0	-0.022	-0.009	36.224	0.002	0.002	0.000	0.000	0.000
257	B	574	THR	0	-0.050	-0.038	37.138	-0.004	-0.004	0.000	0.000	0.000
258	B	575	TYR	0	0.041	0.021	39.121	0.004	0.004	0.000	0.000	0.000
259	B	576	ASP	-1	-0.863	-0.921	41.625	-0.045	-0.045	0.000	0.000	0.000
260	B	577	SER	0	0.034	-0.018	43.960	0.002	0.002	0.000	0.000	0.000
261	B	578	SER	0	-0.073	-0.027	46.536	0.002	0.002	0.000	0.000	0.000
262	B	579	LEU	0	0.019	0.006	46.068	0.002	0.002	0.000	0.000	0.000
263	B	580	ALA	0	0.010	-0.002	49.280	0.001	0.001	0.000	0.000	0.000
264	B	581	ALA	0	0.008	0.010	50.586	0.002	0.002	0.000	0.000	0.000
265	B	582	THR	0	-0.043	-0.024	52.789	0.001	0.001	0.000	0.000	0.000
266	B	583	ASN	0	0.085	0.021	48.022	0.000	0.000	0.000	0.000	0.000
267	B	584	PRO	0	0.001	0.038	46.014	-0.001	-0.001	0.000	0.000	0.000
268	B	585	ILE	0	-0.023	-0.002	42.536	-0.003	-0.003	0.000	0.000	0.000
269	B	586	VAL	0	0.008	0.008	42.409	0.002	0.002	0.000	0.000	0.000
270	B	587	PRO	0	0.038	0.013	40.783	-0.002	-0.002	0.000	0.000	0.000
271	B	588	ARG	1	0.909	0.941	36.815	0.052	0.052	0.000	0.000	0.000
272	B	589	ALA	0	0.051	0.022	35.242	-0.001	-0.001	0.000	0.000	0.000
273	B	590	GLY	0	0.022	0.010	31.635	-0.003	-0.003	0.000	0.000	0.000
274	B	591	SER	0	-0.065	-0.021	31.407	-0.007	-0.007	0.000	0.000	0.000
275	B	592	LYS	1	0.923	0.972	27.957	0.075	0.075	0.000	0.000	0.000
276	B	593	MET	0	-0.045	0.004	34.056	-0.002	-0.002	0.000	0.000	0.000
277	B	594	TRP	0	-0.030	-0.013	30.829	0.001	0.001	0.000	0.000	0.000
278	B	595	TYR	0	0.061	0.019	37.355	0.000	0.000	0.000	0.000	0.000
279	B	596	ARG	1	0.887	0.938	40.024	0.027	0.027	0.000	0.000	0.000
280	B	597	PHE	0	-0.003	0.008	42.306	0.000	0.000	0.000	0.000	0.000
281	B	598	TYR	0	-0.010	-0.016	37.536	-0.001	-0.001	0.000	0.000	0.000
282	B	599	ASP	-1	-0.819	-0.908	42.551	-0.004	-0.004	0.000	0.000	0.000
283	B	600	LEU	0	0.051	0.021	42.762	0.000	0.000	0.000	0.000	0.000
284	B	601	ASN	0	0.022	0.020	42.374	0.002	0.002	0.000	0.000	0.000
285	B	602	THR	0	-0.005	0.004	42.892	0.001	0.001	0.000	0.000	0.000
286	B	603	ASN	0	0.041	0.043	36.702	0.001	0.001	0.000	0.000	0.000
287	B	604	ARG	1	0.940	0.995	40.479	0.010	0.010	0.000	0.000	0.000
288	B	605	GLY	0	0.033	0.013	42.396	0.000	0.000	0.000	0.000	0.000
289	B	606	PHE	0	-0.074	-0.047	43.284	0.001	0.001	0.000	0.000	0.000
290	B	607	PHE	0	-0.005	-0.001	46.125	-0.002	-0.002	0.000	0.000	0.000
291	B	608	SER	0	0.023	-0.005	49.424	0.001	0.001	0.000	0.000	0.000
292	B	609	ASP	-1	-0.705	-0.844	52.453	-0.017	-0.017	0.000	0.000	0.000
293	B	610	ARG	1	0.830	0.907	55.437	0.018	0.018	0.000	0.000	0.000
294	B	611	ASP	-1	-0.830	-0.882	58.236	-0.011	-0.011	0.000	0.000	0.000
295	B	612	GLY	0	0.022	0.021	56.002	0.001	0.001	0.000	0.000	0.000
296	B	613	SER	0	-0.058	-0.016	55.948	0.001	0.001	0.000	0.000	0.000
297	B	614	LYS	1	0.873	0.929	48.451	0.007	0.007	0.000	0.000	0.000
298	B	615	PHE	0	-0.037	-0.006	51.745	0.001	0.001	0.000	0.000	0.000
299	B	616	TYR	0	0.022	-0.019	47.522	-0.001	-0.001	0.000	0.000	0.000
300	B	617	ASP	-1	-0.817	-0.876	48.805	-0.018	-0.018	0.000	0.000	0.000
301	B	618	ILE	0	-0.006	0.003	47.661	0.000	0.000	0.000	0.000	0.000
302	B	619	THR	0	-0.042	-0.050	50.837	0.000	0.000	0.000	0.000	0.000
303	B	620	GLN	0	-0.003	-0.009	53.724	0.000	0.000	0.000	0.000	0.000
304	B	621	MET	0	-0.087	0.004	50.390	0.000	0.000	0.000	0.000	0.000
305	B	622	SER	0	-0.013	-0.041	55.410	-0.001	-0.001	0.000	0.000	0.000
306	B	623	LEU	0	0.036	0.010	56.087	-0.001	-0.001	0.000	0.000	0.000
307	B	624	GLU	-1	-0.758	-0.862	55.887	-0.021	-0.021	0.000	0.000	0.000
308	B	625	ARG	1	0.833	0.912	53.016	0.020	0.020	0.000	0.000	0.000
309	B	626	ARG	1	0.817	0.905	50.936	0.020	0.020	0.000	0.000	0.000
310	B	627	THR	0	-0.071	-0.050	50.903	-0.002	-0.002	0.000	0.000	0.000
311	B	628	GLY	0	0.006	0.018	51.859	-0.001	-0.001	0.000	0.000	0.000
312	B	629	TYR	0	-0.081	-0.068	47.922	-0.001	-0.001	0.000	0.000	0.000
313	B	630	SER	0	-0.016	-0.004	44.544	0.000	0.000	0.000	0.000	0.000
314	B	631	TRP	0	0.031	-0.009	45.613	0.001	0.001	0.000	0.000	0.000
315	B	632	GLY	0	0.027	0.007	41.514	0.002	0.002	0.000	0.000	0.000
316	B	633	GLY	0	-0.022	-0.003	39.203	-0.001	-0.001	0.000	0.000	0.000
317	B	634	ASN	0	0.031	-0.002	33.204	-0.003	-0.003	0.000	0.000	0.000
318	B	635	TYR	0	0.029	0.021	33.844	-0.004	-0.004	0.000	0.000	0.000
319	B	636	GLY	0	0.065	0.032	31.773	-0.002	-0.002	0.000	0.000	0.000
320	B	637	THR	0	0.009	0.008	28.544	-0.004	-0.004	0.000	0.000	0.000
321	B	638	SER	0	-0.031	-0.008	27.822	-0.008	-0.008	0.000	0.000	0.000
322	B	639	ILE	0	0.030	0.011	27.453	-0.008	-0.008	0.000	0.000	0.000
323	B	640	ILE	0	0.007	0.018	24.670	-0.003	-0.003	0.000	0.000	0.000
324	B	641	ASN	0	0.018	0.002	23.464	-0.011	-0.011	0.000	0.000	0.000
325	B	642	PHE	0	-0.045	-0.022	22.314	-0.016	-0.016	0.000	0.000	0.000
326	B	643	ALA	0	0.036	0.003	22.043	-0.008	-0.008	0.000	0.000	0.000
327	B	644	GLN	0	0.039	0.030	16.286	0.023	0.023	0.000	0.000	0.000
328	B	645	LYS	1	0.858	0.949	17.924	0.186	0.186	0.000	0.000	0.000
329	B	646	VAL	0	-0.077	-0.046	17.085	-0.031	-0.031	0.000	0.000	0.000
330	B	647	GLY	0	0.005	0.016	16.774	0.022	0.022	0.000	0.000	0.000
331	B	648	TYR	0	-0.121	-0.120	17.648	0.036	0.036	0.000	0.000	0.000
332	B	649	LEU	-1	-0.924	-0.946	19.159	-0.051	-0.051	0.000	0.000	0.000
333	B	1650	GOL	0	-0.047	-0.038	68.313	0.000	0.000	0.000	0.000	0.000
334	A	2225	HOH	0	-0.031	-0.017	45.130	0.000	0.000	0.000	0.000	0.000
335	A	2242	HOH	0	-0.054	-0.059	53.111	0.000	0.000	0.000	0.000	0.000
336	A	2246	HOH	0	-0.048	-0.038	49.971	0.000	0.000	0.000	0.000	0.000
337	A	2249	HOH	0	0.029	0.019	53.611	0.000	0.000	0.000	0.000	0.000
338	A	2342	HOH	0	0.005	0.001	43.507	0.001	0.001	0.000	0.000	0.000
339	A	2353	HOH	0	-0.026	-0.022	61.302	0.000	0.000	0.000	0.000	0.000
340	A	2356	HOH	0	-0.043	-0.040	55.025	0.000	0.000	0.000	0.000	0.000
341	A	2358	HOH	0	-0.021	-0.011	57.330	0.000	0.000	0.000	0.000	0.000
342	A	2359	HOH	0	0.058	0.040	50.977	-0.001	-0.001	0.000	0.000	0.000
343	A	2361	HOH	0	-0.032	-0.032	46.402	0.000	0.000	0.000	0.000	0.000
344	B	2064	HOH	0	0.022	0.011	70.443	0.000	0.000	0.000	0.000	0.000
345	B	2231	HOH	0	0.011	0.002	52.853	0.000	0.000	0.000	0.000	0.000
346	B	2372	HOH	0	-0.010	-0.006	53.424	0.000	0.000	0.000	0.000	0.000
347	B	2392	HOH	0	-0.022	-0.015	50.400	0.000	0.000	0.000	0.000	0.000
348	B	2432	HOH	0	0.025	0.027	72.609	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:318:GLY)