FMO DATABASE

FMODB ID: 72L1K

Calculation Name: 2GH8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GH8

Chain ID: A

ChEMBL ID:

UniProt ID: P36285

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	544
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10314748.200033
FMO2-HF: Nuclear repulsion	10104517.222453
FMO2-HF: Total energy	-210230.97758
FMO2-MP2: Total energy	-210850.490839

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:160:GLU)

Summations of interaction energy for fragment #1(A:160:GLU)

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.
64.721	67.525	0.036	-1.199	-1.64	0

Interaction energy analysis for fragmet #1(A:160:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.980 / q_NPA : -1.005

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	162	VAL	0	-0.019	-0.007	3.470	7.944	10.087	0.032	-0.976	-1.199	-0.001
4	A	163	THR	0	-0.023	-0.014	5.271	-3.911	-3.808	-0.001	-0.004	-0.097	0.000
5	A	164	GLU	-1	-0.905	-0.959	8.741	22.413	22.413	0.000	0.000	0.000	0.000
6	A	165	GLU	-1	-0.958	-0.978	11.683	18.571	18.571	0.000	0.000	0.000	0.000
7	A	166	GLN	0	-0.069	-0.006	3.761	-9.515	-8.957	0.005	-0.219	-0.344	0.001
8	A	167	GLY	0	0.061	0.009	7.929	-0.933	-0.933	0.000	0.000	0.000	0.000
9	A	168	THR	0	-0.063	-0.026	8.303	0.134	0.134	0.000	0.000	0.000	0.000
10	A	169	VAL	0	0.013	0.012	10.020	-1.646	-1.646	0.000	0.000	0.000	0.000
11	A	170	VAL	0	-0.020	-0.009	13.754	-0.077	-0.077	0.000	0.000	0.000	0.000
12	A	171	GLN	0	0.034	0.028	15.997	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	172	GLN	0	-0.026	-0.042	19.615	0.047	0.047	0.000	0.000	0.000	0.000
14	A	173	GLN	0	-0.011	-0.007	22.650	-0.358	-0.358	0.000	0.000	0.000	0.000
15	A	174	PRO	0	-0.029	0.003	25.986	-0.319	-0.319	0.000	0.000	0.000	0.000
16	A	175	ALA	0	0.051	0.009	25.239	0.263	0.263	0.000	0.000	0.000	0.000
17	A	176	PRO	0	-0.010	0.010	27.296	-0.107	-0.107	0.000	0.000	0.000	0.000
18	A	177	ALA	0	0.036	0.011	28.010	0.387	0.387	0.000	0.000	0.000	0.000
19	A	178	PRO	0	0.027	0.019	25.342	-0.375	-0.375	0.000	0.000	0.000	0.000
20	A	179	THR	0	0.064	0.008	28.380	-0.139	-0.139	0.000	0.000	0.000	0.000
21	A	180	ALA	0	0.024	0.014	30.037	-0.286	-0.286	0.000	0.000	0.000	0.000
22	A	181	LEU	0	0.014	-0.003	31.297	-0.304	-0.304	0.000	0.000	0.000	0.000
23	A	182	ALA	0	0.036	0.026	30.582	-0.238	-0.238	0.000	0.000	0.000	0.000
24	A	183	THR	0	-0.023	-0.014	32.704	-0.230	-0.230	0.000	0.000	0.000	0.000
25	A	184	LEU	0	0.003	0.004	35.573	-0.266	-0.266	0.000	0.000	0.000	0.000
26	A	185	ALA	0	0.016	0.023	35.073	-0.227	-0.227	0.000	0.000	0.000	0.000
27	A	186	THR	0	-0.029	-0.017	34.782	-0.256	-0.256	0.000	0.000	0.000	0.000
28	A	187	ALA	0	-0.007	0.003	37.628	-0.197	-0.197	0.000	0.000	0.000	0.000
29	A	188	SER	0	-0.060	-0.036	40.457	-0.207	-0.207	0.000	0.000	0.000	0.000
30	A	189	THR	0	-0.065	-0.025	37.762	-0.095	-0.095	0.000	0.000	0.000	0.000
31	A	190	GLY	0	0.016	0.010	40.515	-0.144	-0.144	0.000	0.000	0.000	0.000
32	A	191	LYS	1	0.747	0.863	33.567	-9.319	-9.319	0.000	0.000	0.000	0.000
33	A	192	SER	0	-0.017	-0.007	37.626	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	193	VAL	0	-0.002	0.002	36.110	0.202	0.202	0.000	0.000	0.000	0.000
35	A	194	GLU	-1	-0.852	-0.931	30.406	10.005	10.005	0.000	0.000	0.000	0.000
36	A	195	GLN	0	0.005	0.005	32.233	0.258	0.258	0.000	0.000	0.000	0.000
37	A	196	GLU	-1	-0.757	-0.882	35.587	8.421	8.421	0.000	0.000	0.000	0.000
38	A	197	TRP	0	-0.026	-0.002	33.494	-0.274	-0.274	0.000	0.000	0.000	0.000
39	A	198	MET	0	-0.007	-0.033	37.334	-0.101	-0.101	0.000	0.000	0.000	0.000
40	A	199	THR	0	-0.097	-0.046	40.752	-0.165	-0.165	0.000	0.000	0.000	0.000
41	A	200	PHE	0	-0.031	-0.009	42.254	-0.173	-0.173	0.000	0.000	0.000	0.000
42	A	201	PHE	0	-0.019	-0.006	45.506	0.084	0.084	0.000	0.000	0.000	0.000
43	A	202	SER	0	0.015	0.003	45.045	0.005	0.005	0.000	0.000	0.000	0.000
44	A	203	TYR	0	0.000	-0.002	47.432	-0.081	-0.081	0.000	0.000	0.000	0.000
45	A	204	HIS	0	-0.009	0.006	47.606	0.153	0.153	0.000	0.000	0.000	0.000
46	A	205	THR	0	-0.004	-0.007	49.574	-0.033	-0.033	0.000	0.000	0.000	0.000
47	A	206	SER	0	0.000	-0.012	52.665	-0.062	-0.062	0.000	0.000	0.000	0.000
48	A	207	ILE	0	-0.035	0.002	56.452	0.005	0.005	0.000	0.000	0.000	0.000
49	A	208	ASN	0	-0.008	-0.018	59.032	-0.072	-0.072	0.000	0.000	0.000	0.000
50	A	209	TRP	0	0.044	0.028	62.753	0.024	0.024	0.000	0.000	0.000	0.000
51	A	210	SER	0	0.015	0.003	65.457	-0.080	-0.080	0.000	0.000	0.000	0.000
52	A	211	THR	0	0.020	-0.006	68.910	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	212	VAL	0	-0.091	-0.044	70.238	-0.050	-0.050	0.000	0.000	0.000	0.000
54	A	213	GLU	-1	-0.873	-0.940	65.953	4.852	4.852	0.000	0.000	0.000	0.000
55	A	214	SER	0	0.012	-0.006	69.766	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	215	GLN	0	-0.037	-0.015	69.320	0.045	0.045	0.000	0.000	0.000	0.000
57	A	216	GLY	0	0.012	-0.001	66.827	-0.035	-0.035	0.000	0.000	0.000	0.000
58	A	217	LYS	1	0.923	0.974	65.359	-4.548	-4.548	0.000	0.000	0.000	0.000
59	A	218	ILE	0	-0.049	-0.030	58.791	0.027	0.027	0.000	0.000	0.000	0.000
60	A	219	LEU	0	0.015	0.014	60.982	0.007	0.007	0.000	0.000	0.000	0.000
61	A	220	TYR	0	-0.054	-0.080	51.159	0.056	0.056	0.000	0.000	0.000	0.000
62	A	221	SER	0	0.038	0.016	54.353	-0.037	-0.037	0.000	0.000	0.000	0.000
63	A	222	GLN	0	0.058	0.090	48.957	-0.018	-0.018	0.000	0.000	0.000	0.000
64	A	223	ALA	0	0.004	-0.007	47.471	-0.032	-0.032	0.000	0.000	0.000	0.000
65	A	224	LEU	0	-0.011	-0.001	43.133	0.059	0.059	0.000	0.000	0.000	0.000
66	A	225	ASN	0	0.068	0.049	40.511	0.142	0.142	0.000	0.000	0.000	0.000
67	A	226	PRO	0	0.044	0.017	37.591	-0.109	-0.109	0.000	0.000	0.000	0.000
68	A	227	SER	0	0.030	0.005	40.308	-0.070	-0.070	0.000	0.000	0.000	0.000
69	A	228	ILE	0	-0.049	-0.011	42.292	-0.118	-0.118	0.000	0.000	0.000	0.000
70	A	229	ASN	0	0.010	0.010	41.844	0.011	0.011	0.000	0.000	0.000	0.000
71	A	230	PRO	0	0.039	0.024	41.610	0.159	0.159	0.000	0.000	0.000	0.000
72	A	231	TYR	0	0.037	0.002	38.537	0.189	0.189	0.000	0.000	0.000	0.000
73	A	232	LEU	0	-0.070	-0.010	37.332	0.270	0.270	0.000	0.000	0.000	0.000
74	A	233	ASP	-1	-0.914	-0.960	36.829	8.053	8.053	0.000	0.000	0.000	0.000
75	A	234	HIS	0	0.004	0.004	34.545	0.093	0.093	0.000	0.000	0.000	0.000
76	A	235	ILE	0	0.039	0.010	31.722	0.256	0.256	0.000	0.000	0.000	0.000
77	A	236	ALA	0	-0.010	-0.002	32.143	0.348	0.348	0.000	0.000	0.000	0.000
78	A	237	LYS	1	0.895	0.949	32.815	-8.260	-8.260	0.000	0.000	0.000	0.000
79	A	238	LEU	0	-0.044	-0.029	27.542	0.240	0.240	0.000	0.000	0.000	0.000
80	A	239	TYR	0	-0.015	0.006	27.394	0.496	0.496	0.000	0.000	0.000	0.000
81	A	240	SER	0	-0.058	-0.042	28.053	-0.250	-0.250	0.000	0.000	0.000	0.000
82	A	241	THR	0	-0.012	-0.009	29.699	-0.237	-0.237	0.000	0.000	0.000	0.000
83	A	242	TRP	0	0.056	0.037	32.209	0.195	0.195	0.000	0.000	0.000	0.000
84	A	243	SER	0	-0.046	-0.027	34.883	-0.068	-0.068	0.000	0.000	0.000	0.000
85	A	244	GLY	0	0.054	0.040	37.242	0.128	0.128	0.000	0.000	0.000	0.000
86	A	245	GLY	0	0.024	-0.001	39.865	-0.082	-0.082	0.000	0.000	0.000	0.000
87	A	246	ILE	0	-0.005	-0.020	41.975	0.151	0.151	0.000	0.000	0.000	0.000
88	A	247	ASP	-1	-0.771	-0.864	44.650	6.729	6.729	0.000	0.000	0.000	0.000
89	A	248	VAL	0	-0.011	-0.019	47.569	0.042	0.042	0.000	0.000	0.000	0.000
90	A	249	ARG	1	0.867	0.919	50.548	-6.106	-6.106	0.000	0.000	0.000	0.000
91	A	250	PHE	0	-0.018	-0.003	53.281	0.009	0.009	0.000	0.000	0.000	0.000
92	A	251	THR	0	-0.003	-0.007	56.077	-0.087	-0.087	0.000	0.000	0.000	0.000
93	A	252	VAL	0	-0.003	0.004	59.315	0.018	0.018	0.000	0.000	0.000	0.000
94	A	253	SER	0	-0.008	0.000	62.282	-0.053	-0.053	0.000	0.000	0.000	0.000
95	A	254	GLY	0	0.050	0.011	64.135	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	255	SER	0	0.021	0.025	67.750	-0.012	-0.012	0.000	0.000	0.000	0.000
97	A	256	GLY	0	0.022	0.005	71.128	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	257	VAL	0	-0.059	-0.038	73.023	-0.038	-0.038	0.000	0.000	0.000	0.000
99	A	258	PHE	0	-0.052	-0.020	69.603	-0.034	-0.034	0.000	0.000	0.000	0.000
100	A	259	GLY	0	0.059	0.022	73.017	-0.022	-0.022	0.000	0.000	0.000	0.000
101	A	260	GLY	0	0.061	0.041	70.796	-0.006	-0.006	0.000	0.000	0.000	0.000
102	A	261	LYS	1	0.894	0.950	67.785	-4.639	-4.639	0.000	0.000	0.000	0.000
103	A	262	LEU	0	0.049	0.032	61.977	-0.024	-0.024	0.000	0.000	0.000	0.000
104	A	263	ALA	0	-0.016	-0.022	62.766	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	264	ALA	0	0.015	0.022	57.137	0.028	0.028	0.000	0.000	0.000	0.000
106	A	265	LEU	0	-0.011	-0.012	57.256	-0.023	-0.023	0.000	0.000	0.000	0.000
107	A	266	LEU	0	0.028	0.012	51.554	0.061	0.061	0.000	0.000	0.000	0.000
108	A	267	VAL	0	0.001	0.002	53.088	-0.059	-0.059	0.000	0.000	0.000	0.000
109	A	268	PRO	0	0.005	0.004	50.797	0.128	0.128	0.000	0.000	0.000	0.000
110	A	269	PRO	0	0.037	0.013	46.939	-0.079	-0.079	0.000	0.000	0.000	0.000
111	A	270	GLY	0	-0.015	-0.006	49.583	-0.056	-0.056	0.000	0.000	0.000	0.000
112	A	271	VAL	0	-0.071	-0.032	51.225	-0.151	-0.151	0.000	0.000	0.000	0.000
113	A	272	GLU	-1	-0.851	-0.924	53.746	5.942	5.942	0.000	0.000	0.000	0.000
114	A	273	PRO	0	-0.045	-0.038	55.070	-0.102	-0.102	0.000	0.000	0.000	0.000
115	A	274	ILE	0	0.057	0.012	58.301	-0.041	-0.041	0.000	0.000	0.000	0.000
116	A	275	GLU	-1	-0.867	-0.917	61.884	5.003	5.003	0.000	0.000	0.000	0.000
117	A	276	SER	0	0.007	0.004	64.310	-0.101	-0.101	0.000	0.000	0.000	0.000
118	A	277	VAL	0	0.069	0.018	65.755	0.070	0.070	0.000	0.000	0.000	0.000
119	A	278	SER	0	-0.011	-0.005	66.650	0.049	0.049	0.000	0.000	0.000	0.000
120	A	279	MET	0	-0.003	0.021	59.100	0.055	0.055	0.000	0.000	0.000	0.000
121	A	280	LEU	0	0.000	-0.008	62.679	0.070	0.070	0.000	0.000	0.000	0.000
122	A	281	GLN	0	-0.149	-0.045	64.952	0.006	0.006	0.000	0.000	0.000	0.000
123	A	282	TYR	0	0.021	-0.002	55.387	0.021	0.021	0.000	0.000	0.000	0.000
124	A	283	PRO	0	-0.016	0.019	58.280	-0.060	-0.060	0.000	0.000	0.000	0.000
125	A	284	HIS	1	0.857	0.904	59.402	-5.006	-5.006	0.000	0.000	0.000	0.000
126	A	285	VAL	0	0.009	0.014	57.383	-0.050	-0.050	0.000	0.000	0.000	0.000
127	A	286	LEU	0	-0.021	-0.015	60.640	-0.040	-0.040	0.000	0.000	0.000	0.000
128	A	287	PHE	0	0.033	0.014	60.490	0.027	0.027	0.000	0.000	0.000	0.000
129	A	288	ASP	-1	-0.870	-0.926	64.103	4.534	4.534	0.000	0.000	0.000	0.000
130	A	289	ALA	0	0.067	0.026	66.455	0.054	0.054	0.000	0.000	0.000	0.000
131	A	290	ARG	1	0.836	0.905	67.940	-4.415	-4.415	0.000	0.000	0.000	0.000
132	A	291	GLN	0	-0.097	-0.031	63.521	-0.067	-0.067	0.000	0.000	0.000	0.000
133	A	292	THR	0	0.017	0.005	63.745	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	293	GLU	-1	-0.919	-0.958	60.356	5.408	5.408	0.000	0.000	0.000	0.000
135	A	294	PRO	0	-0.056	-0.018	57.102	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	295	VAL	0	0.039	0.021	57.195	0.012	0.012	0.000	0.000	0.000	0.000
137	A	296	ILE	0	-0.017	-0.026	51.967	0.073	0.073	0.000	0.000	0.000	0.000
138	A	297	PHE	0	-0.048	-0.016	52.687	-0.058	-0.058	0.000	0.000	0.000	0.000
139	A	298	THR	0	0.006	-0.012	46.861	0.036	0.036	0.000	0.000	0.000	0.000
140	A	299	ILE	0	-0.051	-0.009	47.467	-0.125	-0.125	0.000	0.000	0.000	0.000
141	A	300	PRO	0	0.006	0.005	46.517	0.169	0.169	0.000	0.000	0.000	0.000
142	A	301	ASP	-1	-0.692	-0.842	40.800	7.687	7.687	0.000	0.000	0.000	0.000
143	A	302	ILE	0	-0.047	-0.006	43.801	0.078	0.078	0.000	0.000	0.000	0.000
144	A	303	ARG	1	0.857	0.913	37.549	-8.165	-8.165	0.000	0.000	0.000	0.000
145	A	304	LYS	1	0.966	0.982	43.055	-6.902	-6.902	0.000	0.000	0.000	0.000
146	A	305	THR	0	0.014	0.014	37.650	0.012	0.012	0.000	0.000	0.000	0.000
147	A	306	LEU	0	0.047	0.015	33.804	-0.057	-0.057	0.000	0.000	0.000	0.000
148	A	307	PHE	0	-0.050	-0.033	31.191	0.078	0.078	0.000	0.000	0.000	0.000
149	A	308	HIS	1	0.776	0.855	36.036	-7.932	-7.932	0.000	0.000	0.000	0.000
150	A	309	SER	0	-0.018	-0.026	34.276	0.231	0.231	0.000	0.000	0.000	0.000
151	A	310	MET	0	-0.048	-0.045	32.733	-0.247	-0.247	0.000	0.000	0.000	0.000
152	A	311	ASP	-1	-0.875	-0.923	35.975	8.240	8.240	0.000	0.000	0.000	0.000
153	A	312	GLU	-1	-0.810	-0.848	38.132	7.870	7.870	0.000	0.000	0.000	0.000
154	A	313	THR	0	-0.011	-0.018	40.798	-0.070	-0.070	0.000	0.000	0.000	0.000
155	A	314	ASP	-1	-0.915	-0.939	44.202	6.463	6.463	0.000	0.000	0.000	0.000
156	A	315	THR	0	-0.036	-0.046	42.750	0.064	0.064	0.000	0.000	0.000	0.000
157	A	316	THR	0	-0.028	-0.024	45.913	-0.146	-0.146	0.000	0.000	0.000	0.000
158	A	317	LYS	1	0.942	0.984	48.184	-6.065	-6.065	0.000	0.000	0.000	0.000
159	A	318	LEU	0	-0.009	0.014	50.834	-0.095	-0.095	0.000	0.000	0.000	0.000
160	A	319	VAL	0	-0.015	-0.014	52.845	-0.021	-0.021	0.000	0.000	0.000	0.000
161	A	320	ILE	0	0.001	-0.003	56.063	-0.041	-0.041	0.000	0.000	0.000	0.000
162	A	321	MET	0	-0.014	0.001	58.957	-0.041	-0.041	0.000	0.000	0.000	0.000
163	A	322	VAL	0	0.024	0.019	62.382	-0.010	-0.010	0.000	0.000	0.000	0.000
164	A	323	TYR	0	-0.042	-0.023	65.857	-0.029	-0.029	0.000	0.000	0.000	0.000
165	A	324	ASN	0	-0.016	-0.020	67.741	-0.074	-0.074	0.000	0.000	0.000	0.000
166	A	325	GLU	-1	-0.864	-0.944	70.302	4.425	4.425	0.000	0.000	0.000	0.000
167	A	326	LEU	0	-0.025	0.000	68.685	-0.048	-0.048	0.000	0.000	0.000	0.000
168	A	327	ILE	0	-0.025	-0.026	71.557	-0.054	-0.054	0.000	0.000	0.000	0.000
169	A	328	ASN	0	0.038	-0.026	74.556	0.007	0.007	0.000	0.000	0.000	0.000
170	A	329	PRO	0	-0.024	0.003	76.757	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	330	TYR	0	-0.045	-0.021	79.067	-0.063	-0.063	0.000	0.000	0.000	0.000
172	A	331	GLU	-1	-0.986	-0.998	79.407	3.861	3.861	0.000	0.000	0.000	0.000
173	A	332	ASN	0	0.035	0.016	81.208	-0.053	-0.053	0.000	0.000	0.000	0.000
174	A	333	GLY	0	-0.043	-0.002	78.138	0.004	0.004	0.000	0.000	0.000	0.000
175	A	334	VAL	0	0.025	0.007	78.637	-0.032	-0.032	0.000	0.000	0.000	0.000
176	A	335	GLU	-1	-0.935	-0.967	74.977	4.247	4.247	0.000	0.000	0.000	0.000
177	A	336	ASN	0	0.017	-0.011	71.646	0.077	0.077	0.000	0.000	0.000	0.000
178	A	337	LYS	1	0.896	0.979	74.762	-4.188	-4.188	0.000	0.000	0.000	0.000
179	A	338	THR	0	0.026	0.003	72.239	-0.023	-0.023	0.000	0.000	0.000	0.000
180	A	339	THR	0	-0.008	-0.020	66.360	0.016	0.016	0.000	0.000	0.000	0.000
181	A	340	CYS	0	-0.051	0.014	66.107	-0.015	-0.015	0.000	0.000	0.000	0.000
182	A	341	SER	0	0.028	0.009	60.765	0.044	0.044	0.000	0.000	0.000	0.000
183	A	342	ILE	0	0.001	0.020	58.604	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	343	THR	0	-0.037	-0.003	55.653	0.086	0.086	0.000	0.000	0.000	0.000
185	A	344	VAL	0	0.046	-0.007	51.362	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	345	GLU	-1	-0.828	-0.890	50.398	6.148	6.148	0.000	0.000	0.000	0.000
187	A	346	THR	0	0.001	-0.009	45.810	0.045	0.045	0.000	0.000	0.000	0.000
188	A	347	ARG	1	0.854	0.930	44.271	-6.792	-6.792	0.000	0.000	0.000	0.000
189	A	348	PRO	0	-0.028	0.012	39.989	-0.068	-0.068	0.000	0.000	0.000	0.000
190	A	349	SER	0	0.044	0.019	42.150	-0.095	-0.095	0.000	0.000	0.000	0.000
191	A	350	ALA	0	-0.022	-0.015	40.464	0.191	0.191	0.000	0.000	0.000	0.000
192	A	351	ASP	-1	-0.874	-0.948	38.676	7.850	7.850	0.000	0.000	0.000	0.000
193	A	352	PHE	0	-0.078	-0.017	36.434	0.208	0.208	0.000	0.000	0.000	0.000
194	A	353	THR	0	-0.031	-0.027	32.955	0.221	0.221	0.000	0.000	0.000	0.000
195	A	354	PHE	0	-0.035	-0.018	31.153	-0.112	-0.112	0.000	0.000	0.000	0.000
196	A	355	ALA	0	0.033	0.002	29.538	0.245	0.245	0.000	0.000	0.000	0.000
197	A	356	LEU	0	-0.020	-0.004	25.023	0.306	0.306	0.000	0.000	0.000	0.000
198	A	357	LEU	0	0.051	0.027	22.244	-0.421	-0.421	0.000	0.000	0.000	0.000
199	A	358	LYS	1	0.903	0.957	25.105	-9.748	-9.748	0.000	0.000	0.000	0.000
200	A	359	PRO	0	-0.025	0.011	22.324	0.006	0.006	0.000	0.000	0.000	0.000
201	A	360	PRO	0	0.053	-0.001	23.253	-0.496	-0.496	0.000	0.000	0.000	0.000
202	A	361	GLY	0	0.019	0.015	26.082	0.143	0.143	0.000	0.000	0.000	0.000
203	A	362	SER	0	-0.032	-0.008	26.422	-0.088	-0.088	0.000	0.000	0.000	0.000
204	A	363	LEU	0	-0.016	-0.010	28.917	-0.294	-0.294	0.000	0.000	0.000	0.000
205	A	364	ILE	0	0.007	-0.002	31.539	0.290	0.290	0.000	0.000	0.000	0.000
206	A	365	LYS	1	0.942	0.954	29.717	-10.001	-10.001	0.000	0.000	0.000	0.000
207	A	366	HIS	0	0.028	0.016	33.978	-0.172	-0.172	0.000	0.000	0.000	0.000
208	A	367	GLY	0	-0.008	0.015	37.133	-0.222	-0.222	0.000	0.000	0.000	0.000
209	A	368	SER	0	-0.048	-0.034	37.666	0.094	0.094	0.000	0.000	0.000	0.000
210	A	369	ILE	0	0.068	0.024	39.291	-0.192	-0.192	0.000	0.000	0.000	0.000
211	A	370	PRO	0	-0.011	0.001	42.404	0.047	0.047	0.000	0.000	0.000	0.000
212	A	371	SER	0	-0.017	-0.013	43.155	-0.162	-0.162	0.000	0.000	0.000	0.000
213	A	372	ASP	-1	-0.880	-0.930	42.836	7.176	7.176	0.000	0.000	0.000	0.000
214	A	373	LEU	0	0.020	0.011	45.850	-0.027	-0.027	0.000	0.000	0.000	0.000
215	A	374	ILE	0	0.005	0.011	48.050	-0.095	-0.095	0.000	0.000	0.000	0.000
216	A	375	PRO	0	-0.031	-0.016	49.614	0.069	0.069	0.000	0.000	0.000	0.000
217	A	376	ARG	1	0.987	0.994	45.777	-6.702	-6.702	0.000	0.000	0.000	0.000
218	A	377	ASN	0	0.019	-0.001	51.592	-0.187	-0.187	0.000	0.000	0.000	0.000
219	A	378	SER	0	0.022	0.016	54.312	0.031	0.031	0.000	0.000	0.000	0.000
220	A	379	ALA	0	-0.004	-0.005	55.801	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	380	HIS	0	-0.038	-0.022	51.442	-0.013	-0.013	0.000	0.000	0.000	0.000
222	A	381	TRP	0	-0.041	-0.001	53.147	0.032	0.032	0.000	0.000	0.000	0.000
223	A	382	MET	0	0.055	0.038	52.196	-0.131	-0.131	0.000	0.000	0.000	0.000
224	A	383	GLY	0	0.026	0.021	55.162	0.074	0.074	0.000	0.000	0.000	0.000
225	A	384	ASN	0	0.041	0.030	54.010	-0.070	-0.070	0.000	0.000	0.000	0.000
226	A	385	ARG	1	0.877	0.968	55.562	-5.077	-5.077	0.000	0.000	0.000	0.000
227	A	386	TRP	0	-0.021	-0.028	58.913	-0.030	-0.030	0.000	0.000	0.000	0.000
228	A	387	TRP	0	-0.008	0.004	56.599	0.025	0.025	0.000	0.000	0.000	0.000
229	A	388	SER	0	-0.060	-0.028	57.663	0.016	0.016	0.000	0.000	0.000	0.000
230	A	389	THR	0	0.041	0.005	57.973	0.060	0.060	0.000	0.000	0.000	0.000
231	A	390	ILE	0	-0.026	-0.007	57.600	-0.083	-0.083	0.000	0.000	0.000	0.000
232	A	391	SER	0	-0.091	-0.045	60.724	-0.031	-0.031	0.000	0.000	0.000	0.000
233	A	392	GLY	0	0.027	0.017	63.754	-0.079	-0.079	0.000	0.000	0.000	0.000
234	A	393	PHE	0	0.018	0.016	60.023	0.087	0.087	0.000	0.000	0.000	0.000
235	A	394	SER	0	-0.016	-0.017	64.816	-0.088	-0.088	0.000	0.000	0.000	0.000
236	A	395	VAL	0	0.034	0.031	65.779	0.075	0.075	0.000	0.000	0.000	0.000
237	A	396	GLN	0	0.023	0.017	66.468	-0.108	-0.108	0.000	0.000	0.000	0.000
238	A	397	PRO	0	-0.019	-0.008	66.792	0.060	0.060	0.000	0.000	0.000	0.000
239	A	398	ARG	1	0.843	0.881	64.768	-4.799	-4.799	0.000	0.000	0.000	0.000
240	A	399	VAL	0	-0.027	0.010	60.850	-0.053	-0.053	0.000	0.000	0.000	0.000
241	A	400	PHE	0	-0.023	-0.016	60.922	0.014	0.014	0.000	0.000	0.000	0.000
242	A	401	GLN	0	-0.009	-0.013	57.066	-0.071	-0.071	0.000	0.000	0.000	0.000
243	A	402	SER	0	0.011	-0.009	56.454	0.034	0.034	0.000	0.000	0.000	0.000
244	A	403	ASN	0	0.092	0.054	55.185	0.153	0.153	0.000	0.000	0.000	0.000
245	A	404	ARG	1	0.864	0.957	52.405	-5.658	-5.658	0.000	0.000	0.000	0.000
246	A	405	HIS	0	-0.042	-0.031	52.599	-0.038	-0.038	0.000	0.000	0.000	0.000
247	A	406	PHE	0	0.002	-0.019	46.806	0.001	0.001	0.000	0.000	0.000	0.000
248	A	407	ASP	-1	-0.830	-0.914	48.281	6.192	6.192	0.000	0.000	0.000	0.000
249	A	408	PHE	0	-0.042	-0.051	45.872	0.121	0.121	0.000	0.000	0.000	0.000
250	A	409	ASP	-1	-0.860	-0.931	43.665	6.841	6.841	0.000	0.000	0.000	0.000
251	A	410	SER	0	-0.067	-0.032	42.260	0.135	0.135	0.000	0.000	0.000	0.000
252	A	411	THR	0	-0.022	0.019	44.431	-0.026	-0.026	0.000	0.000	0.000	0.000
253	A	412	THR	0	0.018	0.005	46.975	-0.136	-0.136	0.000	0.000	0.000	0.000
254	A	413	THR	0	-0.036	-0.015	49.946	-0.036	-0.036	0.000	0.000	0.000	0.000
255	A	414	GLY	0	-0.004	0.010	52.589	-0.111	-0.111	0.000	0.000	0.000	0.000
256	A	415	TRP	0	-0.050	-0.038	52.125	0.045	0.045	0.000	0.000	0.000	0.000
257	A	416	SER	0	-0.027	-0.031	51.320	-0.027	-0.027	0.000	0.000	0.000	0.000
258	A	417	THR	0	-0.024	-0.010	46.366	0.060	0.060	0.000	0.000	0.000	0.000
259	A	418	PRO	0	-0.056	-0.011	46.207	-0.152	-0.152	0.000	0.000	0.000	0.000
260	A	419	TYR	0	-0.039	-0.068	43.234	-0.005	-0.005	0.000	0.000	0.000	0.000
261	A	420	TYR	0	-0.070	-0.041	49.738	-0.116	-0.116	0.000	0.000	0.000	0.000
262	A	421	VAL	0	0.004	0.007	48.751	0.026	0.026	0.000	0.000	0.000	0.000
263	A	422	PRO	0	-0.051	-0.038	52.029	-0.088	-0.088	0.000	0.000	0.000	0.000
264	A	423	ILE	0	0.014	0.026	53.629	0.064	0.064	0.000	0.000	0.000	0.000
265	A	424	GLU	-1	-0.911	-0.952	52.391	5.741	5.741	0.000	0.000	0.000	0.000
266	A	425	ILE	0	-0.017	0.011	56.080	0.037	0.037	0.000	0.000	0.000	0.000
267	A	426	LYS	1	1.019	1.014	57.280	-5.346	-5.346	0.000	0.000	0.000	0.000
268	A	427	ILE	0	-0.037	-0.016	60.908	-0.022	-0.022	0.000	0.000	0.000	0.000
269	A	428	GLN	0	0.025	-0.001	64.598	0.020	0.020	0.000	0.000	0.000	0.000
270	A	429	GLY	0	0.008	0.010	67.085	-0.053	-0.053	0.000	0.000	0.000	0.000
271	A	430	LYS	1	0.865	0.934	70.141	-4.195	-4.195	0.000	0.000	0.000	0.000
272	A	431	VAL	0	0.141	0.072	73.256	-0.034	-0.034	0.000	0.000	0.000	0.000
273	A	432	GLY	0	-0.016	0.013	75.809	-0.057	-0.057	0.000	0.000	0.000	0.000
274	A	433	SER	0	-0.126	-0.100	76.647	0.010	0.010	0.000	0.000	0.000	0.000
275	A	434	ASN	0	0.051	0.043	78.243	0.038	0.038	0.000	0.000	0.000	0.000
276	A	435	ASN	0	0.019	-0.013	75.534	-0.057	-0.057	0.000	0.000	0.000	0.000
277	A	436	LYS	1	0.969	0.990	75.112	-4.047	-4.047	0.000	0.000	0.000	0.000
278	A	437	TRP	0	0.001	0.009	71.221	0.064	0.064	0.000	0.000	0.000	0.000
279	A	438	PHE	0	-0.048	-0.010	68.567	-0.026	-0.026	0.000	0.000	0.000	0.000
280	A	439	HIS	0	0.008	0.001	66.147	0.065	0.065	0.000	0.000	0.000	0.000
281	A	440	VAL	0	-0.017	-0.023	60.456	-0.006	-0.006	0.000	0.000	0.000	0.000
282	A	441	ILE	0	-0.059	-0.018	59.891	0.011	0.011	0.000	0.000	0.000	0.000
283	A	442	ASP	-1	-0.906	-0.966	55.478	5.466	5.466	0.000	0.000	0.000	0.000
284	A	443	THR	0	-0.086	-0.067	53.789	-0.029	-0.029	0.000	0.000	0.000	0.000
285	A	444	ASP	-1	-0.879	-0.926	51.277	5.809	5.809	0.000	0.000	0.000	0.000
286	A	445	LYS	1	0.914	0.960	47.431	-6.151	-6.151	0.000	0.000	0.000	0.000
287	A	446	ALA	0	0.009	-0.016	49.141	-0.105	-0.105	0.000	0.000	0.000	0.000
288	A	447	LEU	0	-0.012	0.022	45.846	0.108	0.108	0.000	0.000	0.000	0.000
289	A	448	VAL	0	0.017	0.006	48.144	0.069	0.069	0.000	0.000	0.000	0.000
290	A	449	PRO	0	-0.015	-0.001	49.301	-0.085	-0.085	0.000	0.000	0.000	0.000
291	A	450	GLY	0	0.035	-0.009	51.687	-0.089	-0.089	0.000	0.000	0.000	0.000
292	A	451	ILE	0	-0.055	-0.030	54.488	-0.120	-0.120	0.000	0.000	0.000	0.000
293	A	452	PRO	0	0.020	0.028	53.827	0.102	0.102	0.000	0.000	0.000	0.000
294	A	453	ASP	-1	-0.748	-0.878	49.610	6.071	6.071	0.000	0.000	0.000	0.000
295	A	454	GLY	0	0.020	0.006	52.788	-0.009	-0.009	0.000	0.000	0.000	0.000
296	A	455	TRP	0	-0.058	-0.037	55.273	-0.083	-0.083	0.000	0.000	0.000	0.000
297	A	456	PRO	0	-0.006	-0.013	58.508	0.032	0.032	0.000	0.000	0.000	0.000
298	A	457	ASP	-1	-0.820	-0.933	59.959	5.187	5.187	0.000	0.000	0.000	0.000
299	A	458	THR	0	-0.052	-0.002	61.547	-0.028	-0.028	0.000	0.000	0.000	0.000
300	A	459	THR	0	-0.010	0.007	65.358	0.031	0.031	0.000	0.000	0.000	0.000
301	A	460	ILE	0	-0.047	-0.014	68.152	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	461	PRO	0	-0.070	-0.030	71.824	0.012	0.012	0.000	0.000	0.000	0.000
303	A	462	ASP	-1	-0.872	-0.944	74.467	4.022	4.022	0.000	0.000	0.000	0.000
304	A	463	GLU	-1	-0.929	-0.972	76.204	4.031	4.031	0.000	0.000	0.000	0.000
305	A	464	THR	0	-0.035	-0.015	77.408	-0.061	-0.061	0.000	0.000	0.000	0.000
306	A	465	LYS	1	0.939	0.972	78.123	-3.657	-3.657	0.000	0.000	0.000	0.000
307	A	466	ALA	0	0.016	0.015	76.840	0.018	0.018	0.000	0.000	0.000	0.000
308	A	467	THR	0	-0.046	-0.017	78.301	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	468	ASN	0	0.080	0.033	78.980	0.078	0.078	0.000	0.000	0.000	0.000
310	A	469	GLY	0	-0.033	-0.018	79.326	-0.062	-0.062	0.000	0.000	0.000	0.000
311	A	470	ASN	0	0.013	0.014	78.681	0.087	0.087	0.000	0.000	0.000	0.000
312	A	471	PHE	0	0.044	0.015	73.701	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	472	SER	0	-0.040	-0.029	79.627	-0.053	-0.053	0.000	0.000	0.000	0.000
314	A	473	TYR	0	-0.035	-0.014	76.706	0.022	0.022	0.000	0.000	0.000	0.000
315	A	474	GLY	0	0.049	0.031	83.494	-0.030	-0.030	0.000	0.000	0.000	0.000
316	A	475	GLU	-1	-0.944	-0.997	85.840	3.563	3.563	0.000	0.000	0.000	0.000
317	A	476	SER	0	-0.055	-0.015	85.630	0.020	0.020	0.000	0.000	0.000	0.000
318	A	477	TYR	0	-0.002	-0.021	79.126	0.018	0.018	0.000	0.000	0.000	0.000
319	A	478	ARG	1	0.833	0.944	82.484	-3.669	-3.669	0.000	0.000	0.000	0.000
320	A	479	ALA	0	0.018	0.013	82.674	0.013	0.013	0.000	0.000	0.000	0.000
321	A	480	GLY	0	0.013	0.005	82.907	-0.054	-0.054	0.000	0.000	0.000	0.000
322	A	481	SER	0	-0.034	-0.018	82.503	0.033	0.033	0.000	0.000	0.000	0.000
323	A	482	THR	0	0.013	0.018	83.480	-0.008	-0.008	0.000	0.000	0.000	0.000
324	A	483	THR	0	-0.003	-0.007	84.136	0.034	0.034	0.000	0.000	0.000	0.000
325	A	484	ILE	0	0.041	0.035	80.346	-0.022	-0.022	0.000	0.000	0.000	0.000
326	A	485	LYS	1	0.933	0.965	83.512	-3.548	-3.548	0.000	0.000	0.000	0.000
327	A	486	PRO	0	0.056	0.021	80.980	0.006	0.006	0.000	0.000	0.000	0.000
328	A	487	ASN	0	-0.028	-0.021	82.343	0.038	0.038	0.000	0.000	0.000	0.000
329	A	488	GLU	-1	-0.837	-0.927	84.830	3.600	3.600	0.000	0.000	0.000	0.000
330	A	489	ASN	0	-0.010	-0.001	77.818	-0.017	-0.017	0.000	0.000	0.000	0.000
331	A	490	SER	0	-0.045	-0.029	81.936	-0.008	-0.008	0.000	0.000	0.000	0.000
332	A	491	THR	0	-0.008	0.009	76.756	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	492	HIS	0	0.052	0.012	78.297	0.045	0.045	0.000	0.000	0.000	0.000
334	A	493	PHE	0	-0.019	0.018	73.057	0.024	0.024	0.000	0.000	0.000	0.000
335	A	494	LYS	1	0.964	0.982	73.196	-3.931	-3.931	0.000	0.000	0.000	0.000
336	A	495	GLY	0	0.035	-0.004	71.382	0.007	0.007	0.000	0.000	0.000	0.000
337	A	496	THR	0	-0.029	-0.050	68.668	0.067	0.067	0.000	0.000	0.000	0.000
338	A	497	TYR	0	-0.048	-0.044	63.458	0.023	0.023	0.000	0.000	0.000	0.000
339	A	498	ILE	0	-0.021	0.011	66.409	0.012	0.012	0.000	0.000	0.000	0.000
340	A	499	CYS	0	-0.015	-0.009	62.607	0.093	0.093	0.000	0.000	0.000	0.000
341	A	500	GLY	0	0.048	0.049	64.007	-0.043	-0.043	0.000	0.000	0.000	0.000
342	A	501	THR	0	-0.051	-0.062	62.297	0.072	0.072	0.000	0.000	0.000	0.000
343	A	502	LEU	0	0.014	0.024	58.644	-0.062	-0.062	0.000	0.000	0.000	0.000
344	A	503	SER	0	-0.016	-0.030	61.197	0.048	0.048	0.000	0.000	0.000	0.000
345	A	504	THR	0	-0.031	-0.009	61.253	-0.017	-0.017	0.000	0.000	0.000	0.000
346	A	505	VAL	0	0.014	-0.010	63.699	0.019	0.019	0.000	0.000	0.000	0.000
347	A	506	GLU	-1	-0.942	-0.958	61.661	4.999	4.999	0.000	0.000	0.000	0.000
348	A	507	ILE	0	-0.076	-0.042	64.105	-0.074	-0.074	0.000	0.000	0.000	0.000
349	A	508	PRO	0	0.051	0.041	65.387	0.056	0.056	0.000	0.000	0.000	0.000
350	A	509	GLU	-1	-0.894	-0.956	64.996	4.695	4.695	0.000	0.000	0.000	0.000
351	A	510	ASN	0	-0.064	-0.041	67.428	-0.051	-0.051	0.000	0.000	0.000	0.000
352	A	511	ASP	-1	-0.981	-0.973	69.622	4.357	4.357	0.000	0.000	0.000	0.000
353	A	512	GLU	-1	-0.820	-0.912	71.314	4.283	4.283	0.000	0.000	0.000	0.000
354	A	513	GLN	0	-0.055	-0.022	72.824	-0.094	-0.094	0.000	0.000	0.000	0.000
355	A	514	GLN	0	-0.013	-0.048	74.603	-0.065	-0.065	0.000	0.000	0.000	0.000
356	A	515	ILE	0	0.027	0.025	69.147	-0.015	-0.015	0.000	0.000	0.000	0.000
357	A	516	LYS	1	0.976	0.988	69.937	-4.361	-4.361	0.000	0.000	0.000	0.000
358	A	517	THR	0	-0.002	-0.005	71.369	0.011	0.011	0.000	0.000	0.000	0.000
359	A	518	GLU	-1	-0.862	-0.951	71.268	4.187	4.187	0.000	0.000	0.000	0.000
360	A	519	ALA	0	-0.019	-0.015	67.326	0.036	0.036	0.000	0.000	0.000	0.000
361	A	520	GLU	-1	-1.009	-0.982	68.257	4.365	4.365	0.000	0.000	0.000	0.000
362	A	521	LYS	1	0.871	0.950	70.417	-4.176	-4.176	0.000	0.000	0.000	0.000
363	A	522	LYS	1	0.906	0.949	69.323	-4.199	-4.199	0.000	0.000	0.000	0.000
364	A	523	SER	0	0.063	0.038	65.748	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	524	GLN	0	-0.017	-0.010	67.996	-0.031	-0.031	0.000	0.000	0.000	0.000
366	A	525	THR	0	-0.032	-0.022	67.270	0.065	0.065	0.000	0.000	0.000	0.000
367	A	526	MET	0	0.010	0.039	64.523	-0.057	-0.057	0.000	0.000	0.000	0.000
368	A	527	TYR	0	-0.032	-0.019	67.009	0.035	0.035	0.000	0.000	0.000	0.000
369	A	528	VAL	0	0.027	0.025	62.651	-0.046	-0.046	0.000	0.000	0.000	0.000
370	A	529	VAL	0	0.012	0.016	65.753	-0.032	-0.032	0.000	0.000	0.000	0.000
371	A	530	THR	0	0.053	0.036	63.061	0.033	0.033	0.000	0.000	0.000	0.000
372	A	531	ALA	0	-0.005	-0.024	65.730	-0.041	-0.041	0.000	0.000	0.000	0.000
373	A	532	ASP	-1	-0.895	-0.933	68.429	4.528	4.528	0.000	0.000	0.000	0.000
374	A	533	PHE	0	0.000	-0.026	70.207	-0.066	-0.066	0.000	0.000	0.000	0.000
375	A	534	LYS	1	0.921	0.971	71.967	-4.132	-4.132	0.000	0.000	0.000	0.000
376	A	535	ASP	-1	-0.877	-0.939	74.444	4.060	4.060	0.000	0.000	0.000	0.000
377	A	536	THR	0	-0.012	-0.015	77.125	0.012	0.012	0.000	0.000	0.000	0.000
378	A	537	ILE	0	-0.071	-0.031	76.631	-0.020	-0.020	0.000	0.000	0.000	0.000
379	A	538	VAL	0	0.046	0.018	72.366	0.044	0.044	0.000	0.000	0.000	0.000
380	A	539	LYS	1	0.887	0.959	73.672	-4.102	-4.102	0.000	0.000	0.000	0.000
381	A	540	PRO	0	0.048	0.005	71.137	0.063	0.063	0.000	0.000	0.000	0.000
382	A	541	GLN	0	-0.012	0.006	65.828	0.004	0.004	0.000	0.000	0.000	0.000
383	A	542	HIS	0	-0.026	0.000	65.681	0.078	0.078	0.000	0.000	0.000	0.000
384	A	543	LYS	1	0.961	0.971	62.315	-4.867	-4.867	0.000	0.000	0.000	0.000
385	A	544	ILE	0	0.013	0.024	58.359	-0.045	-0.045	0.000	0.000	0.000	0.000
386	A	545	SER	0	0.029	0.008	59.539	0.011	0.011	0.000	0.000	0.000	0.000
387	A	546	PRO	0	0.031	0.033	57.076	-0.059	-0.059	0.000	0.000	0.000	0.000
388	A	547	GLN	0	-0.009	-0.006	59.562	-0.027	-0.027	0.000	0.000	0.000	0.000
389	A	548	LYS	1	0.841	0.926	62.857	-4.802	-4.802	0.000	0.000	0.000	0.000
390	A	549	LEU	0	0.025	0.023	59.246	-0.019	-0.019	0.000	0.000	0.000	0.000
391	A	550	VAL	0	-0.004	0.009	63.846	-0.039	-0.039	0.000	0.000	0.000	0.000
392	A	551	VAL	0	0.027	0.002	64.936	0.042	0.042	0.000	0.000	0.000	0.000
393	A	552	TYR	0	-0.021	-0.015	67.750	-0.079	-0.079	0.000	0.000	0.000	0.000
394	A	553	PHE	0	0.044	0.000	68.667	0.036	0.036	0.000	0.000	0.000	0.000
395	A	554	ASP	-1	-0.914	-0.940	72.269	4.061	4.061	0.000	0.000	0.000	0.000
396	A	555	GLY	0	-0.036	-0.019	71.628	0.023	0.023	0.000	0.000	0.000	0.000
397	A	556	PRO	0	-0.050	-0.028	70.026	-0.062	-0.062	0.000	0.000	0.000	0.000
398	A	557	GLU	-1	-0.958	-0.992	73.205	3.943	3.943	0.000	0.000	0.000	0.000
399	A	558	LYS	1	0.896	0.968	74.046	-4.061	-4.061	0.000	0.000	0.000	0.000
400	A	559	ASP	-1	-0.914	-0.969	71.449	4.307	4.307	0.000	0.000	0.000	0.000
401	A	560	LEU	0	0.019	0.019	67.747	0.013	0.013	0.000	0.000	0.000	0.000
402	A	561	THR	0	0.053	0.028	63.221	-0.027	-0.027	0.000	0.000	0.000	0.000
403	A	562	MET	0	-0.042	-0.004	64.435	0.029	0.029	0.000	0.000	0.000	0.000
404	A	563	SER	0	0.031	0.013	59.093	0.062	0.062	0.000	0.000	0.000	0.000
405	A	564	ALA	0	-0.020	-0.027	60.397	-0.054	-0.054	0.000	0.000	0.000	0.000
406	A	565	THR	0	0.018	0.025	55.679	0.089	0.089	0.000	0.000	0.000	0.000
407	A	566	LEU	0	0.000	-0.014	58.588	-0.056	-0.056	0.000	0.000	0.000	0.000
408	A	567	SER	0	-0.015	-0.024	58.267	0.104	0.104	0.000	0.000	0.000	0.000
409	A	568	PRO	0	0.020	0.012	58.496	-0.097	-0.097	0.000	0.000	0.000	0.000
410	A	569	LEU	0	-0.018	-0.030	61.163	0.033	0.033	0.000	0.000	0.000	0.000
411	A	570	GLY	0	-0.010	-0.018	63.794	-0.023	-0.023	0.000	0.000	0.000	0.000
412	A	571	TYR	0	0.014	0.027	66.626	0.000	0.000	0.000	0.000	0.000	0.000
413	A	572	THR	0	-0.048	-0.024	68.640	-0.051	-0.051	0.000	0.000	0.000	0.000
414	A	573	LEU	0	-0.002	0.000	72.111	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	574	VAL	0	-0.001	0.001	73.235	-0.045	-0.045	0.000	0.000	0.000	0.000
416	A	575	ASP	-1	-0.891	-0.977	75.233	4.118	4.118	0.000	0.000	0.000	0.000
417	A	576	GLU	-1	-0.858	-0.932	75.506	4.097	4.097	0.000	0.000	0.000	0.000
418	A	577	GLN	0	-0.068	-0.024	72.940	0.063	0.063	0.000	0.000	0.000	0.000
419	A	578	PRO	0	0.000	0.019	68.690	0.018	0.018	0.000	0.000	0.000	0.000
420	A	579	VAL	0	0.066	0.004	65.641	0.003	0.003	0.000	0.000	0.000	0.000
421	A	580	GLY	0	-0.009	-0.019	65.211	0.067	0.067	0.000	0.000	0.000	0.000
422	A	581	SER	0	-0.023	0.005	66.039	0.045	0.045	0.000	0.000	0.000	0.000
423	A	582	VAL	0	0.019	0.010	68.729	-0.010	-0.010	0.000	0.000	0.000	0.000
424	A	583	SER	0	-0.008	-0.069	66.550	0.052	0.052	0.000	0.000	0.000	0.000
425	A	584	SER	0	-0.024	-0.022	66.737	0.061	0.061	0.000	0.000	0.000	0.000
426	A	585	ARG	1	0.960	0.989	68.612	-4.369	-4.369	0.000	0.000	0.000	0.000
427	A	586	VAL	0	-0.035	-0.021	62.233	0.017	0.017	0.000	0.000	0.000	0.000
428	A	587	VAL	0	-0.009	0.000	60.930	-0.025	-0.025	0.000	0.000	0.000	0.000
429	A	588	ARG	1	0.982	1.057	60.620	-4.673	-4.673	0.000	0.000	0.000	0.000
430	A	589	ILE	0	0.054	0.022	54.917	-0.083	-0.083	0.000	0.000	0.000	0.000
431	A	590	ALA	0	-0.059	-0.025	57.046	-0.008	-0.008	0.000	0.000	0.000	0.000
432	A	591	THR	0	-0.017	-0.006	55.949	-0.101	-0.101	0.000	0.000	0.000	0.000
433	A	592	LEU	0	-0.067	-0.028	58.106	0.027	0.027	0.000	0.000	0.000	0.000
434	A	593	PRO	0	0.034	0.033	55.589	-0.061	-0.061	0.000	0.000	0.000	0.000
435	A	594	GLU	-1	-0.847	-0.939	58.037	4.886	4.886	0.000	0.000	0.000	0.000
436	A	595	ALA	0	0.050	0.033	59.074	0.073	0.073	0.000	0.000	0.000	0.000
437	A	596	PHE	0	0.008	0.007	60.999	-0.100	-0.100	0.000	0.000	0.000	0.000
438	A	597	THR	0	0.018	-0.005	63.198	0.063	0.063	0.000	0.000	0.000	0.000
439	A	598	GLN	0	-0.020	0.004	59.653	0.035	0.035	0.000	0.000	0.000	0.000
440	A	599	GLY	0	0.004	0.006	63.805	0.040	0.040	0.000	0.000	0.000	0.000
441	A	600	GLY	0	-0.007	-0.007	64.632	-0.090	-0.090	0.000	0.000	0.000	0.000
442	A	601	ASN	0	0.021	0.008	61.116	-0.039	-0.039	0.000	0.000	0.000	0.000
443	A	602	TYR	0	-0.017	-0.020	63.830	-0.050	-0.050	0.000	0.000	0.000	0.000
444	A	603	PRO	0	0.030	0.038	61.687	0.062	0.062	0.000	0.000	0.000	0.000
445	A	604	ILE	0	0.012	-0.008	59.985	-0.086	-0.086	0.000	0.000	0.000	0.000
446	A	605	PHE	0	-0.011	0.008	61.136	0.085	0.085	0.000	0.000	0.000	0.000
447	A	606	TYR	0	-0.010	-0.021	56.566	-0.052	-0.052	0.000	0.000	0.000	0.000
448	A	607	VAL	0	-0.022	-0.022	61.361	-0.003	-0.003	0.000	0.000	0.000	0.000
449	A	608	ASN	0	0.000	0.000	59.557	0.037	0.037	0.000	0.000	0.000	0.000
450	A	609	LYS	1	0.969	0.955	63.545	-4.714	-4.714	0.000	0.000	0.000	0.000
451	A	610	ILE	0	-0.016	0.021	64.349	0.041	0.041	0.000	0.000	0.000	0.000
452	A	611	LYS	1	0.966	0.974	66.412	-4.712	-4.712	0.000	0.000	0.000	0.000
453	A	612	VAL	0	0.002	-0.001	68.641	0.022	0.022	0.000	0.000	0.000	0.000
454	A	613	GLY	0	-0.004	0.003	71.750	-0.001	-0.001	0.000	0.000	0.000	0.000
455	A	614	TYR	0	-0.030	-0.004	73.132	-0.026	-0.026	0.000	0.000	0.000	0.000
456	A	615	PHE	0	-0.031	-0.016	76.255	-0.035	-0.035	0.000	0.000	0.000	0.000
457	A	616	ASP	-1	-0.790	-0.892	76.353	4.124	4.124	0.000	0.000	0.000	0.000
458	A	617	ARG	1	0.897	0.977	71.685	-4.260	-4.260	0.000	0.000	0.000	0.000
459	A	618	ALA	0	-0.030	-0.033	73.690	0.013	0.013	0.000	0.000	0.000	0.000
460	A	619	THR	0	-0.078	-0.053	68.988	0.072	0.072	0.000	0.000	0.000	0.000
461	A	620	THR	0	0.058	0.037	69.625	-0.062	-0.062	0.000	0.000	0.000	0.000
462	A	621	ASN	0	0.032	0.018	68.261	0.115	0.115	0.000	0.000	0.000	0.000
463	A	622	CYS	0	-0.003	0.001	63.284	-0.019	-0.019	0.000	0.000	0.000	0.000
464	A	623	TYR	0	0.016	0.031	63.900	0.032	0.032	0.000	0.000	0.000	0.000
465	A	624	ASN	0	-0.022	-0.022	58.473	0.096	0.096	0.000	0.000	0.000	0.000
466	A	625	SER	0	0.047	0.020	56.147	-0.032	-0.032	0.000	0.000	0.000	0.000
467	A	626	GLN	0	-0.040	-0.014	51.696	0.060	0.060	0.000	0.000	0.000	0.000
468	A	627	ILE	0	-0.016	-0.001	53.337	-0.066	-0.066	0.000	0.000	0.000	0.000
469	A	628	LEU	0	-0.018	0.000	50.624	0.092	0.092	0.000	0.000	0.000	0.000
470	A	629	MET	0	0.009	-0.007	47.106	0.159	0.159	0.000	0.000	0.000	0.000
471	A	630	THR	0	0.005	-0.002	47.750	0.096	0.096	0.000	0.000	0.000	0.000
472	A	631	SER	0	0.006	-0.007	47.954	0.075	0.075	0.000	0.000	0.000	0.000
473	A	632	GLN	0	-0.007	-0.005	45.284	-0.072	-0.072	0.000	0.000	0.000	0.000
474	A	633	ARG	1	0.940	0.978	42.854	-6.890	-6.890	0.000	0.000	0.000	0.000
475	A	634	LEU	0	0.003	-0.003	43.165	0.153	0.153	0.000	0.000	0.000	0.000
476	A	635	ALA	0	-0.029	0.001	44.126	0.074	0.074	0.000	0.000	0.000	0.000
477	A	636	GLU	-1	-0.917	-0.935	40.079	7.396	7.396	0.000	0.000	0.000	0.000
478	A	637	GLY	0	-0.050	-0.019	38.899	0.235	0.235	0.000	0.000	0.000	0.000
479	A	638	ASN	0	0.000	-0.008	35.615	-0.198	-0.198	0.000	0.000	0.000	0.000
480	A	639	TYR	0	-0.044	-0.029	39.110	0.132	0.132	0.000	0.000	0.000	0.000
481	A	640	ASN	0	0.026	0.023	41.440	-0.036	-0.036	0.000	0.000	0.000	0.000
482	A	641	LEU	0	-0.013	-0.014	43.424	-0.048	-0.048	0.000	0.000	0.000	0.000
483	A	642	PRO	0	-0.032	-0.003	46.108	-0.020	-0.020	0.000	0.000	0.000	0.000
484	A	643	PRO	0	0.019	-0.003	47.614	-0.077	-0.077	0.000	0.000	0.000	0.000
485	A	644	ASP	-1	-0.903	-0.927	50.165	5.720	5.720	0.000	0.000	0.000	0.000
486	A	645	SER	0	-0.069	-0.057	50.910	-0.056	-0.056	0.000	0.000	0.000	0.000
487	A	646	LEU	0	-0.023	-0.002	51.834	-0.007	-0.007	0.000	0.000	0.000	0.000
488	A	647	ALA	0	0.026	0.025	49.234	0.023	0.023	0.000	0.000	0.000	0.000
489	A	648	VAL	0	-0.010	0.004	50.954	-0.096	-0.096	0.000	0.000	0.000	0.000
490	A	649	TYR	0	-0.034	-0.028	48.189	0.152	0.152	0.000	0.000	0.000	0.000
491	A	650	ARG	1	0.894	0.955	53.984	-5.566	-5.566	0.000	0.000	0.000	0.000
492	A	651	ILE	0	-0.022	-0.005	56.123	0.070	0.070	0.000	0.000	0.000	0.000
493	A	652	THR	0	0.012	-0.009	58.236	-0.093	-0.093	0.000	0.000	0.000	0.000
494	A	653	ASP	-1	-0.794	-0.908	60.368	4.913	4.913	0.000	0.000	0.000	0.000
495	A	654	SER	0	-0.065	-0.048	62.560	0.018	0.018	0.000	0.000	0.000	0.000
496	A	655	SER	0	-0.039	0.016	64.132	-0.039	-0.039	0.000	0.000	0.000	0.000
497	A	656	SER	0	0.015	-0.024	65.221	0.036	0.036	0.000	0.000	0.000	0.000
498	A	657	GLN	0	-0.059	-0.018	65.878	-0.057	-0.057	0.000	0.000	0.000	0.000
499	A	658	TRP	0	0.038	0.022	61.013	0.093	0.093	0.000	0.000	0.000	0.000
500	A	659	PHE	0	-0.036	-0.043	61.248	-0.083	-0.083	0.000	0.000	0.000	0.000
501	A	660	ASP	-1	-0.788	-0.892	57.957	5.586	5.586	0.000	0.000	0.000	0.000
502	A	661	ILE	0	-0.052	-0.025	56.028	-0.086	-0.086	0.000	0.000	0.000	0.000
503	A	662	GLY	0	0.016	-0.017	55.017	0.106	0.106	0.000	0.000	0.000	0.000
504	A	663	ILE	0	-0.031	-0.011	51.350	-0.066	-0.066	0.000	0.000	0.000	0.000
505	A	664	ASN	0	0.070	0.009	52.769	0.107	0.107	0.000	0.000	0.000	0.000
506	A	665	HIS	0	0.017	0.011	47.447	0.144	0.144	0.000	0.000	0.000	0.000
507	A	666	ASP	-1	-0.882	-0.942	50.377	5.834	5.834	0.000	0.000	0.000	0.000
508	A	667	GLY	0	0.055	0.047	51.940	0.014	0.014	0.000	0.000	0.000	0.000
509	A	668	PHE	0	-0.065	-0.027	52.747	-0.062	-0.062	0.000	0.000	0.000	0.000
510	A	669	SER	0	0.019	0.015	55.690	0.098	0.098	0.000	0.000	0.000	0.000
511	A	670	TYR	0	-0.028	-0.028	57.497	-0.087	-0.087	0.000	0.000	0.000	0.000
512	A	671	VAL	0	0.066	0.018	59.779	0.056	0.056	0.000	0.000	0.000	0.000
513	A	672	GLY	0	0.020	0.049	62.332	-0.045	-0.045	0.000	0.000	0.000	0.000
514	A	673	LEU	0	-0.050	-0.045	64.518	-0.064	-0.064	0.000	0.000	0.000	0.000
515	A	674	SER	0	-0.033	-0.011	67.568	0.024	0.024	0.000	0.000	0.000	0.000
516	A	675	ASP	-1	-0.882	-0.951	70.301	4.393	4.393	0.000	0.000	0.000	0.000
517	A	676	LEU	0	-0.042	-0.023	64.192	0.041	0.041	0.000	0.000	0.000	0.000
518	A	677	PRO	0	-0.029	-0.002	68.318	-0.038	-0.038	0.000	0.000	0.000	0.000
519	A	678	ASN	0	0.011	-0.019	69.064	0.034	0.034	0.000	0.000	0.000	0.000
520	A	679	ASP	-1	-0.949	-0.961	70.717	4.395	4.395	0.000	0.000	0.000	0.000
521	A	680	LEU	0	-0.016	0.006	65.608	0.000	0.000	0.000	0.000	0.000	0.000
522	A	681	SER	0	-0.039	-0.023	66.056	0.025	0.025	0.000	0.000	0.000	0.000
523	A	682	PHE	0	0.110	0.016	61.624	0.057	0.057	0.000	0.000	0.000	0.000
524	A	683	PRO	0	-0.026	0.019	61.347	0.065	0.065	0.000	0.000	0.000	0.000
525	A	684	LEU	0	-0.023	-0.008	59.268	0.036	0.036	0.000	0.000	0.000	0.000
526	A	685	THR	0	-0.015	-0.007	55.768	0.098	0.098	0.000	0.000	0.000	0.000
527	A	686	SER	0	-0.027	0.004	52.768	-0.057	-0.057	0.000	0.000	0.000	0.000
528	A	687	THR	0	-0.024	-0.018	51.271	0.142	0.142	0.000	0.000	0.000	0.000
529	A	688	PHE	0	0.054	0.045	46.714	-0.072	-0.072	0.000	0.000	0.000	0.000
530	A	689	MET	0	-0.042	-0.012	50.222	0.027	0.027	0.000	0.000	0.000	0.000
531	A	690	GLY	0	0.020	-0.021	48.737	0.079	0.079	0.000	0.000	0.000	0.000
532	A	691	VAL	0	-0.030	-0.005	46.989	-0.079	-0.079	0.000	0.000	0.000	0.000
533	A	692	GLN	0	-0.003	0.002	50.121	-0.079	-0.079	0.000	0.000	0.000	0.000
534	A	693	LEU	0	0.032	0.007	53.368	-0.003	-0.003	0.000	0.000	0.000	0.000
535	A	694	ALA	0	0.038	0.014	55.246	-0.078	-0.078	0.000	0.000	0.000	0.000
536	A	695	ARG	1	0.859	0.941	57.279	-5.411	-5.411	0.000	0.000	0.000	0.000
537	A	696	VAL	0	-0.002	-0.005	58.699	-0.108	-0.108	0.000	0.000	0.000	0.000
538	A	697	LYS	1	0.839	0.935	60.253	-4.677	-4.677	0.000	0.000	0.000	0.000
539	A	698	LEU	0	0.022	0.009	57.512	0.011	0.011	0.000	0.000	0.000	0.000
540	A	699	ALA	0	0.053	0.029	60.587	-0.101	-0.101	0.000	0.000	0.000	0.000
541	A	700	SER	0	-0.036	-0.038	62.101	0.011	0.011	0.000	0.000	0.000	0.000
542	A	701	LYS	1	0.892	0.961	64.319	-4.720	-4.720	0.000	0.000	0.000	0.000
543	A	702	VAL	0	-0.016	0.000	66.476	0.022	0.022	0.000	0.000	0.000	0.000
544	A	703	LYS	1	0.994	1.007	69.029	-4.274	-4.274	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:160:GLU)