FMO DATABASE

FMODB ID: JLQ19

Calculation Name: 2GW1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GW1

Chain ID: A

ChEMBL ID:

UniProt ID: P07213

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
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	486
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9213551.447614
FMO2-HF: Nuclear repulsion	9018144.309367
FMO2-HF: Total energy	-195407.138247
FMO2-MP2: Total energy	-195980.063102

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:94:GLU)

Summations of interaction energy for fragment #1(A:94: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.
-58.041	-57.15	19.939	-10.723	-10.108	0.114

Interaction energy analysis for fragmet #1(A:94:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.817 / q_NPA : -0.914

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	96	ASP	-1	-0.815	-0.936	3.321	33.620	35.587	0.045	-0.716	-1.296	0.002
4	A	97	LYS	1	0.866	0.938	1.706	-130.678	-132.129	19.889	-9.927	-8.512	0.112
5	A	98	TYR	0	0.003	-0.024	3.959	-6.878	-6.503	0.005	-0.080	-0.300	0.000
6	A	99	ALA	0	0.029	0.030	6.672	-4.338	-4.338	0.000	0.000	0.000	0.000
7	A	100	LEU	0	-0.040	-0.014	7.213	-3.460	-3.460	0.000	0.000	0.000	0.000
8	A	101	ALA	0	-0.004	-0.010	7.772	-2.959	-2.959	0.000	0.000	0.000	0.000
9	A	102	LEU	0	-0.049	-0.006	9.622	-2.672	-2.672	0.000	0.000	0.000	0.000
10	A	103	LYS	1	0.896	0.956	12.058	-24.479	-24.479	0.000	0.000	0.000	0.000
11	A	104	ASP	-1	-0.779	-0.892	12.556	21.178	21.178	0.000	0.000	0.000	0.000
12	A	105	LYS	1	0.933	0.969	13.750	-21.421	-21.421	0.000	0.000	0.000	0.000
13	A	106	GLY	0	0.025	0.007	15.502	-1.237	-1.237	0.000	0.000	0.000	0.000
14	A	107	ASN	0	-0.006	-0.016	16.390	-1.571	-1.571	0.000	0.000	0.000	0.000
15	A	108	GLN	0	-0.047	-0.007	18.617	-0.257	-0.257	0.000	0.000	0.000	0.000
16	A	109	PHE	0	-0.056	-0.029	20.034	-0.657	-0.657	0.000	0.000	0.000	0.000
17	A	110	PHE	0	0.041	0.033	21.870	-0.576	-0.576	0.000	0.000	0.000	0.000
18	A	111	ARG	1	0.950	0.971	20.086	-15.021	-15.021	0.000	0.000	0.000	0.000
19	A	112	ASN	0	-0.069	-0.042	24.660	-0.128	-0.128	0.000	0.000	0.000	0.000
20	A	113	LYS	1	0.927	0.953	26.733	-10.019	-10.019	0.000	0.000	0.000	0.000
21	A	114	LYS	1	0.807	0.936	25.343	-12.216	-12.216	0.000	0.000	0.000	0.000
22	A	115	TYR	0	0.061	-0.010	25.318	0.412	0.412	0.000	0.000	0.000	0.000
23	A	116	ASP	-1	-0.891	-0.942	24.908	11.290	11.290	0.000	0.000	0.000	0.000
24	A	117	ASP	-1	-0.861	-0.916	22.817	12.909	12.909	0.000	0.000	0.000	0.000
25	A	118	ALA	0	-0.021	-0.014	20.395	0.636	0.636	0.000	0.000	0.000	0.000
26	A	119	ILE	0	0.050	0.024	19.924	0.817	0.817	0.000	0.000	0.000	0.000
27	A	120	LYS	1	0.994	1.011	20.129	-12.366	-12.366	0.000	0.000	0.000	0.000
28	A	121	TYR	0	-0.011	-0.017	14.972	1.012	1.012	0.000	0.000	0.000	0.000
29	A	122	TYR	0	-0.034	-0.034	15.309	1.068	1.068	0.000	0.000	0.000	0.000
30	A	123	ASN	0	-0.012	-0.021	16.324	0.086	0.086	0.000	0.000	0.000	0.000
31	A	124	TRP	0	0.028	0.004	14.535	0.080	0.080	0.000	0.000	0.000	0.000
32	A	125	ALA	0	-0.013	0.004	11.752	1.186	1.186	0.000	0.000	0.000	0.000
33	A	126	LEU	0	-0.034	-0.021	11.704	1.291	1.291	0.000	0.000	0.000	0.000
34	A	127	GLU	-1	-0.938	-0.950	12.808	16.794	16.794	0.000	0.000	0.000	0.000
35	A	128	LEU	0	-0.143	-0.043	7.385	1.218	1.218	0.000	0.000	0.000	0.000
36	A	129	LYS	1	0.898	0.922	8.427	-21.792	-21.792	0.000	0.000	0.000	0.000
37	A	130	GLU	-1	-0.777	-0.867	10.457	14.804	14.804	0.000	0.000	0.000	0.000
38	A	131	ASP	-1	-0.862	-0.920	12.291	19.158	19.158	0.000	0.000	0.000	0.000
39	A	132	PRO	0	0.112	0.053	14.277	-0.317	-0.317	0.000	0.000	0.000	0.000
40	A	133	VAL	0	-0.045	-0.017	15.812	-0.779	-0.779	0.000	0.000	0.000	0.000
41	A	134	PHE	0	-0.001	-0.008	10.874	-0.203	-0.203	0.000	0.000	0.000	0.000
42	A	135	TYR	0	0.000	-0.022	17.070	-0.608	-0.608	0.000	0.000	0.000	0.000
43	A	136	SER	0	-0.014	0.008	20.322	-0.657	-0.657	0.000	0.000	0.000	0.000
44	A	137	ASN	0	-0.024	-0.022	18.191	-1.022	-1.022	0.000	0.000	0.000	0.000
45	A	138	LEU	0	0.026	0.027	19.683	-0.427	-0.427	0.000	0.000	0.000	0.000
46	A	139	SER	0	-0.005	-0.014	22.632	-0.495	-0.495	0.000	0.000	0.000	0.000
47	A	140	ALA	0	-0.044	-0.021	24.329	-0.439	-0.439	0.000	0.000	0.000	0.000
48	A	141	CYS	0	-0.031	-0.008	23.708	-0.254	-0.254	0.000	0.000	0.000	0.000
49	A	142	TYR	0	0.023	-0.009	24.745	-0.157	-0.157	0.000	0.000	0.000	0.000
50	A	143	VAL	0	0.040	0.025	28.585	-0.351	-0.351	0.000	0.000	0.000	0.000
51	A	144	SER	0	-0.029	-0.009	28.840	-0.350	-0.350	0.000	0.000	0.000	0.000
52	A	145	VAL	0	-0.055	-0.021	29.282	-0.168	-0.168	0.000	0.000	0.000	0.000
53	A	146	GLY	0	0.023	0.025	32.096	-0.282	-0.282	0.000	0.000	0.000	0.000
54	A	147	ASP	-1	-0.907	-0.948	31.016	9.411	9.411	0.000	0.000	0.000	0.000
55	A	148	LEU	0	0.060	0.013	31.666	0.307	0.307	0.000	0.000	0.000	0.000
56	A	149	LYS	1	0.991	0.993	32.734	-8.122	-8.122	0.000	0.000	0.000	0.000
57	A	150	LYS	1	0.864	0.935	26.348	-10.832	-10.832	0.000	0.000	0.000	0.000
58	A	151	VAL	0	-0.027	-0.001	28.350	0.403	0.403	0.000	0.000	0.000	0.000
59	A	152	VAL	0	0.033	0.014	28.733	0.286	0.286	0.000	0.000	0.000	0.000
60	A	153	GLU	-1	-0.782	-0.844	26.347	11.211	11.211	0.000	0.000	0.000	0.000
61	A	154	MET	0	-0.070	-0.040	23.654	0.489	0.489	0.000	0.000	0.000	0.000
62	A	155	SER	0	0.013	-0.018	24.198	0.454	0.454	0.000	0.000	0.000	0.000
63	A	156	THR	0	-0.008	0.002	25.931	0.011	0.011	0.000	0.000	0.000	0.000
64	A	157	LYS	1	0.921	0.969	22.379	-11.829	-11.829	0.000	0.000	0.000	0.000
65	A	158	ALA	0	-0.041	-0.025	21.348	0.412	0.412	0.000	0.000	0.000	0.000
66	A	159	LEU	0	-0.014	-0.011	22.272	0.233	0.233	0.000	0.000	0.000	0.000
67	A	160	GLU	-1	-0.951	-0.986	24.326	10.918	10.918	0.000	0.000	0.000	0.000
68	A	161	LEU	0	-0.062	-0.020	18.011	0.136	0.136	0.000	0.000	0.000	0.000
69	A	162	LYS	1	0.712	0.847	19.913	-12.668	-12.668	0.000	0.000	0.000	0.000
70	A	163	PRO	0	0.059	0.028	22.433	-0.164	-0.164	0.000	0.000	0.000	0.000
71	A	164	ASP	-1	-0.805	-0.876	23.984	12.106	12.106	0.000	0.000	0.000	0.000
72	A	165	TYR	0	0.023	-0.030	20.070	0.574	0.574	0.000	0.000	0.000	0.000
73	A	166	SER	0	0.119	0.067	25.861	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	167	LYS	1	0.879	0.949	22.149	-13.527	-13.527	0.000	0.000	0.000	0.000
75	A	168	VAL	0	-0.070	-0.021	23.886	0.042	0.042	0.000	0.000	0.000	0.000
76	A	169	LEU	0	0.062	0.035	27.274	-0.183	-0.183	0.000	0.000	0.000	0.000
77	A	170	LEU	0	0.045	0.013	30.169	-0.247	-0.247	0.000	0.000	0.000	0.000
78	A	171	ARG	1	0.876	0.942	24.822	-11.747	-11.747	0.000	0.000	0.000	0.000
79	A	172	ARG	1	0.785	0.851	30.297	-9.632	-9.632	0.000	0.000	0.000	0.000
80	A	173	ALA	0	0.041	0.027	32.109	-0.248	-0.248	0.000	0.000	0.000	0.000
81	A	174	SER	0	0.011	0.004	34.744	-0.277	-0.277	0.000	0.000	0.000	0.000
82	A	175	ALA	0	-0.015	-0.016	32.892	-0.163	-0.163	0.000	0.000	0.000	0.000
83	A	176	ASN	0	-0.010	-0.019	34.967	-0.192	-0.192	0.000	0.000	0.000	0.000
84	A	177	GLU	-1	-0.770	-0.827	37.097	7.247	7.247	0.000	0.000	0.000	0.000
85	A	178	GLY	0	0.057	0.026	38.459	-0.200	-0.200	0.000	0.000	0.000	0.000
86	A	179	LEU	0	-0.080	-0.046	35.606	-0.145	-0.145	0.000	0.000	0.000	0.000
87	A	180	GLY	0	0.029	0.013	39.906	-0.145	-0.145	0.000	0.000	0.000	0.000
88	A	181	LYS	1	0.764	0.888	37.492	-8.034	-8.034	0.000	0.000	0.000	0.000
89	A	182	PHE	0	0.044	0.004	40.694	0.143	0.143	0.000	0.000	0.000	0.000
90	A	183	ALA	0	0.036	0.024	42.468	0.063	0.063	0.000	0.000	0.000	0.000
91	A	184	ASP	-1	-0.808	-0.903	37.481	7.863	7.863	0.000	0.000	0.000	0.000
92	A	185	ALA	0	0.005	0.009	38.146	0.179	0.179	0.000	0.000	0.000	0.000
93	A	186	MET	0	0.011	0.019	39.074	0.033	0.033	0.000	0.000	0.000	0.000
94	A	187	PHE	0	-0.011	0.028	35.020	0.025	0.025	0.000	0.000	0.000	0.000
95	A	188	ASP	-1	-0.745	-0.862	34.300	9.034	9.034	0.000	0.000	0.000	0.000
96	A	189	LEU	0	-0.008	-0.008	35.593	0.163	0.163	0.000	0.000	0.000	0.000
97	A	190	SER	0	-0.002	-0.014	37.845	-0.056	-0.056	0.000	0.000	0.000	0.000
98	A	191	VAL	0	-0.072	-0.031	33.667	0.014	0.014	0.000	0.000	0.000	0.000
99	A	192	LEU	0	-0.054	-0.033	32.248	0.174	0.174	0.000	0.000	0.000	0.000
100	A	193	SER	0	-0.079	-0.044	35.198	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	194	LEU	0	-0.052	-0.017	37.267	-0.110	-0.110	0.000	0.000	0.000	0.000
102	A	195	ASN	0	-0.004	-0.007	31.977	0.135	0.135	0.000	0.000	0.000	0.000
103	A	196	GLY	0	-0.019	0.002	32.070	0.050	0.050	0.000	0.000	0.000	0.000
104	A	197	ASP	-1	-0.890	-0.947	32.655	8.841	8.841	0.000	0.000	0.000	0.000
105	A	198	PHE	0	-0.091	-0.056	30.609	0.110	0.110	0.000	0.000	0.000	0.000
106	A	199	ASN	0	0.050	0.014	35.767	-0.135	-0.135	0.000	0.000	0.000	0.000
107	A	200	ASP	-1	-0.807	-0.885	39.334	7.671	7.671	0.000	0.000	0.000	0.000
108	A	201	ALA	0	-0.012	-0.005	41.998	0.028	0.028	0.000	0.000	0.000	0.000
109	A	202	SER	0	-0.100	-0.061	38.963	0.013	0.013	0.000	0.000	0.000	0.000
110	A	203	ILE	0	0.003	-0.009	37.036	0.062	0.062	0.000	0.000	0.000	0.000
111	A	204	GLU	-1	-0.882	-0.943	40.415	7.179	7.179	0.000	0.000	0.000	0.000
112	A	205	PRO	0	0.041	0.024	43.522	-0.083	-0.083	0.000	0.000	0.000	0.000
113	A	206	MET	0	-0.064	-0.022	37.334	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	207	LEU	0	0.014	0.008	41.606	-0.046	-0.046	0.000	0.000	0.000	0.000
115	A	208	GLU	-1	-0.888	-0.930	43.899	6.345	6.345	0.000	0.000	0.000	0.000
116	A	209	ARG	1	0.874	0.902	41.260	-7.452	-7.452	0.000	0.000	0.000	0.000
117	A	210	ASN	0	-0.049	-0.044	41.538	-0.128	-0.128	0.000	0.000	0.000	0.000
118	A	211	LEU	0	0.066	0.011	45.230	-0.089	-0.089	0.000	0.000	0.000	0.000
119	A	212	ASN	0	-0.032	0.003	47.738	-0.113	-0.113	0.000	0.000	0.000	0.000
120	A	213	LYS	1	0.877	0.930	44.327	-7.093	-7.093	0.000	0.000	0.000	0.000
121	A	214	GLN	0	-0.026	-0.021	46.344	0.068	0.068	0.000	0.000	0.000	0.000
122	A	215	ALA	0	-0.001	-0.001	48.750	-0.089	-0.089	0.000	0.000	0.000	0.000
123	A	216	MET	0	0.014	0.012	52.268	-0.128	-0.128	0.000	0.000	0.000	0.000
124	A	217	SER	0	-0.028	-0.014	49.533	-0.120	-0.120	0.000	0.000	0.000	0.000
125	A	218	LYS	1	0.806	0.870	49.871	-6.151	-6.151	0.000	0.000	0.000	0.000
126	A	219	LEU	0	0.010	0.016	53.362	-0.093	-0.093	0.000	0.000	0.000	0.000
127	A	220	LYS	1	0.849	0.902	55.282	-5.669	-5.669	0.000	0.000	0.000	0.000
128	A	221	GLU	-1	-0.819	-0.865	52.026	5.924	5.924	0.000	0.000	0.000	0.000
129	A	222	LYS	1	0.831	0.918	56.759	-5.310	-5.310	0.000	0.000	0.000	0.000
130	A	250	ASN	0	0.032	0.016	70.524	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	251	LEU	0	-0.017	-0.020	69.872	0.052	0.052	0.000	0.000	0.000	0.000
132	A	252	PRO	0	-0.005	0.005	65.823	0.052	0.052	0.000	0.000	0.000	0.000
133	A	253	SER	0	0.001	0.008	62.612	0.001	0.001	0.000	0.000	0.000	0.000
134	A	254	VAL	0	0.096	0.039	64.573	-0.051	-0.051	0.000	0.000	0.000	0.000
135	A	255	THR	0	-0.013	-0.023	60.055	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	256	SER	0	-0.078	-0.029	63.235	0.006	0.006	0.000	0.000	0.000	0.000
137	A	257	MET	0	0.025	0.033	64.312	-0.040	-0.040	0.000	0.000	0.000	0.000
138	A	258	ALA	0	0.012	0.013	65.222	-0.046	-0.046	0.000	0.000	0.000	0.000
139	A	259	SER	0	-0.062	-0.041	63.019	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	260	PHE	0	-0.014	-0.002	65.070	-0.012	-0.012	0.000	0.000	0.000	0.000
141	A	261	PHE	0	0.012	-0.023	67.931	-0.046	-0.046	0.000	0.000	0.000	0.000
142	A	262	GLY	0	-0.032	-0.010	67.888	-0.048	-0.048	0.000	0.000	0.000	0.000
143	A	263	ILE	0	-0.043	0.000	66.498	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	264	PHE	0	-0.040	-0.023	70.068	-0.050	-0.050	0.000	0.000	0.000	0.000
145	A	265	LYS	1	0.990	1.009	73.563	-3.975	-3.975	0.000	0.000	0.000	0.000
146	A	266	PRO	0	0.015	-0.018	74.333	-0.042	-0.042	0.000	0.000	0.000	0.000
147	A	267	GLU	-1	-0.865	-0.877	76.984	3.887	3.887	0.000	0.000	0.000	0.000
148	A	268	LEU	0	0.021	-0.026	79.259	0.024	0.024	0.000	0.000	0.000	0.000
149	A	269	THR	0	-0.071	-0.043	82.620	-0.036	-0.036	0.000	0.000	0.000	0.000
150	A	270	PHE	0	0.066	0.033	86.126	-0.015	-0.015	0.000	0.000	0.000	0.000
151	A	271	ALA	0	0.054	0.021	87.999	-0.023	-0.023	0.000	0.000	0.000	0.000
152	A	272	ASN	0	-0.045	-0.030	91.637	-0.031	-0.031	0.000	0.000	0.000	0.000
153	A	273	TYR	0	-0.050	-0.038	89.545	0.003	0.003	0.000	0.000	0.000	0.000
154	A	274	ASP	-1	-0.878	-0.951	91.699	3.497	3.497	0.000	0.000	0.000	0.000
155	A	275	GLU	-1	-0.733	-0.837	93.538	3.291	3.291	0.000	0.000	0.000	0.000
156	A	276	SER	0	-0.085	-0.025	95.468	0.026	0.026	0.000	0.000	0.000	0.000
157	A	277	ASN	0	-0.073	-0.088	95.026	-0.018	-0.018	0.000	0.000	0.000	0.000
158	A	278	GLU	-1	-0.829	-0.925	92.195	3.557	3.557	0.000	0.000	0.000	0.000
159	A	279	ALA	0	0.048	0.036	90.823	0.048	0.048	0.000	0.000	0.000	0.000
160	A	280	ASP	-1	-0.757	-0.864	89.804	3.540	3.540	0.000	0.000	0.000	0.000
161	A	281	LYS	1	0.897	0.966	89.290	-3.467	-3.467	0.000	0.000	0.000	0.000
162	A	282	GLU	-1	-0.846	-0.908	85.765	3.830	3.830	0.000	0.000	0.000	0.000
163	A	283	LEU	0	-0.007	0.001	84.758	0.062	0.062	0.000	0.000	0.000	0.000
164	A	284	MET	0	-0.015	0.005	84.243	0.074	0.074	0.000	0.000	0.000	0.000
165	A	285	ASN	0	-0.033	-0.006	81.089	0.049	0.049	0.000	0.000	0.000	0.000
166	A	286	GLY	0	0.098	0.054	80.413	0.061	0.061	0.000	0.000	0.000	0.000
167	A	287	LEU	0	-0.021	-0.016	79.418	0.063	0.063	0.000	0.000	0.000	0.000
168	A	288	SER	0	-0.053	-0.019	79.578	0.056	0.056	0.000	0.000	0.000	0.000
169	A	289	ASN	0	-0.105	-0.080	76.072	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	290	LEU	0	0.007	0.043	74.142	0.063	0.063	0.000	0.000	0.000	0.000
171	A	291	TYR	0	-0.001	-0.002	73.631	0.061	0.061	0.000	0.000	0.000	0.000
172	A	292	LYS	1	0.906	0.948	73.451	-4.193	-4.193	0.000	0.000	0.000	0.000
173	A	293	ARG	1	0.829	0.930	67.330	-4.749	-4.749	0.000	0.000	0.000	0.000
174	A	294	SER	0	0.067	0.035	68.721	-0.060	-0.060	0.000	0.000	0.000	0.000
175	A	295	PRO	0	0.078	0.026	66.287	-0.025	-0.025	0.000	0.000	0.000	0.000
176	A	296	GLU	-1	-0.927	-0.940	68.876	4.357	4.357	0.000	0.000	0.000	0.000
177	A	297	SER	0	-0.031	-0.025	71.786	-0.095	-0.095	0.000	0.000	0.000	0.000
178	A	298	TYR	0	0.018	-0.015	69.207	-0.019	-0.019	0.000	0.000	0.000	0.000
179	A	299	ASP	-1	-0.873	-0.944	71.342	4.515	4.515	0.000	0.000	0.000	0.000
180	A	300	LYS	1	0.881	0.935	74.339	-4.068	-4.068	0.000	0.000	0.000	0.000
181	A	301	ALA	0	-0.004	0.002	76.537	-0.073	-0.073	0.000	0.000	0.000	0.000
182	A	302	ASP	-1	-0.825	-0.882	76.157	4.144	4.144	0.000	0.000	0.000	0.000
183	A	303	GLU	-1	-0.865	-0.918	78.224	3.933	3.933	0.000	0.000	0.000	0.000
184	A	304	SER	0	0.005	-0.011	80.753	-0.059	-0.059	0.000	0.000	0.000	0.000
185	A	305	PHE	0	0.022	0.004	78.645	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	306	THR	0	-0.044	-0.036	81.149	-0.060	-0.060	0.000	0.000	0.000	0.000
187	A	307	LYS	1	0.755	0.880	83.903	-3.719	-3.719	0.000	0.000	0.000	0.000
188	A	308	ALA	0	0.006	-0.007	86.166	-0.056	-0.056	0.000	0.000	0.000	0.000
189	A	309	ALA	0	0.009	0.005	86.224	-0.043	-0.043	0.000	0.000	0.000	0.000
190	A	310	ARG	1	0.921	0.955	87.591	-3.695	-3.695	0.000	0.000	0.000	0.000
191	A	311	LEU	0	0.022	0.022	90.228	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	312	PHE	0	0.008	0.015	89.345	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	313	GLU	-1	-0.882	-0.950	91.157	3.502	3.502	0.000	0.000	0.000	0.000
194	A	314	GLU	-1	-0.936	-0.963	93.407	3.415	3.415	0.000	0.000	0.000	0.000
195	A	315	GLN	0	-0.055	-0.042	95.391	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	316	LEU	0	-0.019	-0.013	94.697	-0.043	-0.043	0.000	0.000	0.000	0.000
197	A	317	ASP	-1	-0.866	-0.937	97.939	3.244	3.244	0.000	0.000	0.000	0.000
198	A	318	LYS	1	0.736	0.876	100.527	-3.148	-3.148	0.000	0.000	0.000	0.000
199	A	319	ASN	0	-0.091	-0.066	101.178	-0.069	-0.069	0.000	0.000	0.000	0.000
200	A	320	ASN	0	0.062	0.036	100.588	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	321	GLU	-1	-0.925	-0.960	100.667	3.225	3.225	0.000	0.000	0.000	0.000
202	A	322	ASP	-1	-0.840	-0.906	99.207	3.247	3.247	0.000	0.000	0.000	0.000
203	A	323	GLU	-1	-0.947	-0.971	97.832	3.274	3.274	0.000	0.000	0.000	0.000
204	A	324	LYS	1	0.851	0.901	95.774	-3.279	-3.279	0.000	0.000	0.000	0.000
205	A	325	LEU	0	-0.009	-0.013	94.630	0.043	0.043	0.000	0.000	0.000	0.000
206	A	326	LYS	1	0.918	0.979	93.732	-3.264	-3.264	0.000	0.000	0.000	0.000
207	A	327	GLU	-1	-0.901	-0.950	90.413	3.598	3.598	0.000	0.000	0.000	0.000
208	A	328	LYS	1	0.800	0.896	89.792	-3.413	-3.413	0.000	0.000	0.000	0.000
209	A	329	LEU	0	0.015	-0.001	89.018	0.057	0.057	0.000	0.000	0.000	0.000
210	A	330	ALA	0	0.026	0.023	88.558	0.038	0.038	0.000	0.000	0.000	0.000
211	A	331	ILE	0	-0.025	-0.019	85.026	0.060	0.060	0.000	0.000	0.000	0.000
212	A	332	SER	0	0.005	0.019	84.203	0.057	0.057	0.000	0.000	0.000	0.000
213	A	333	LEU	0	0.008	0.003	84.231	0.051	0.051	0.000	0.000	0.000	0.000
214	A	334	GLU	-1	-0.900	-0.939	80.719	4.052	4.052	0.000	0.000	0.000	0.000
215	A	335	HIS	1	0.873	0.921	78.532	-3.959	-3.959	0.000	0.000	0.000	0.000
216	A	336	THR	0	0.002	-0.005	79.214	0.045	0.045	0.000	0.000	0.000	0.000
217	A	337	GLY	0	0.012	0.006	79.604	0.042	0.042	0.000	0.000	0.000	0.000
218	A	338	ILE	0	-0.013	-0.002	74.459	0.055	0.055	0.000	0.000	0.000	0.000
219	A	339	PHE	0	0.034	0.011	74.184	0.074	0.074	0.000	0.000	0.000	0.000
220	A	340	LYS	1	0.795	0.895	74.832	-3.866	-3.866	0.000	0.000	0.000	0.000
221	A	341	PHE	0	0.010	0.003	70.737	0.035	0.035	0.000	0.000	0.000	0.000
222	A	342	LEU	0	-0.038	-0.007	69.521	0.061	0.061	0.000	0.000	0.000	0.000
223	A	343	LYS	1	0.754	0.877	70.570	-4.159	-4.159	0.000	0.000	0.000	0.000
224	A	344	ASN	0	-0.041	-0.027	71.744	0.102	0.102	0.000	0.000	0.000	0.000
225	A	345	ASP	-1	-0.825	-0.924	73.596	4.163	4.163	0.000	0.000	0.000	0.000
226	A	346	PRO	0	0.027	0.011	73.889	-0.033	-0.033	0.000	0.000	0.000	0.000
227	A	347	LEU	0	-0.009	-0.001	76.545	-0.057	-0.057	0.000	0.000	0.000	0.000
228	A	348	GLY	0	0.037	0.015	79.748	-0.046	-0.046	0.000	0.000	0.000	0.000
229	A	349	ALA	0	-0.002	-0.007	77.409	-0.033	-0.033	0.000	0.000	0.000	0.000
230	A	350	HIS	0	-0.014	-0.013	79.452	-0.044	-0.044	0.000	0.000	0.000	0.000
231	A	351	GLU	-1	-0.878	-0.945	81.377	3.760	3.760	0.000	0.000	0.000	0.000
232	A	352	ASP	-1	-0.806	-0.877	82.411	3.825	3.825	0.000	0.000	0.000	0.000
233	A	353	ILE	0	0.021	-0.001	80.107	-0.033	-0.033	0.000	0.000	0.000	0.000
234	A	354	LYS	1	0.771	0.875	83.324	-3.653	-3.653	0.000	0.000	0.000	0.000
235	A	355	LYS	1	0.960	0.980	85.525	-3.690	-3.690	0.000	0.000	0.000	0.000
236	A	356	ALA	0	0.002	0.008	85.213	-0.040	-0.040	0.000	0.000	0.000	0.000
237	A	357	ILE	0	-0.028	-0.015	83.224	-0.022	-0.022	0.000	0.000	0.000	0.000
238	A	358	GLU	-1	-0.900	-0.938	87.537	3.543	3.543	0.000	0.000	0.000	0.000
239	A	359	LEU	0	-0.050	-0.003	89.918	-0.046	-0.046	0.000	0.000	0.000	0.000
240	A	360	PHE	0	-0.005	-0.026	89.489	-0.033	-0.033	0.000	0.000	0.000	0.000
241	A	361	PRO	0	-0.020	-0.005	87.422	0.047	0.047	0.000	0.000	0.000	0.000
242	A	362	ARG	1	0.794	0.878	82.740	-3.830	-3.830	0.000	0.000	0.000	0.000
243	A	363	VAL	0	0.027	0.006	79.398	0.029	0.029	0.000	0.000	0.000	0.000
244	A	364	ASN	0	-0.034	-0.035	78.167	0.061	0.061	0.000	0.000	0.000	0.000
245	A	365	SER	0	0.069	0.045	78.867	0.055	0.055	0.000	0.000	0.000	0.000
246	A	366	TYR	0	0.015	0.011	80.280	0.021	0.021	0.000	0.000	0.000	0.000
247	A	367	ILE	0	-0.037	-0.010	74.570	0.035	0.035	0.000	0.000	0.000	0.000
248	A	368	TYR	0	0.049	0.004	73.845	0.078	0.078	0.000	0.000	0.000	0.000
249	A	369	MET	0	0.039	0.037	76.426	0.036	0.036	0.000	0.000	0.000	0.000
250	A	370	ALA	0	-0.083	-0.075	75.774	0.013	0.013	0.000	0.000	0.000	0.000
251	A	371	LEU	0	-0.035	-0.018	70.620	0.060	0.060	0.000	0.000	0.000	0.000
252	A	372	ILE	0	-0.009	0.009	73.174	0.034	0.034	0.000	0.000	0.000	0.000
253	A	373	MET	0	-0.040	-0.013	75.517	-0.022	-0.022	0.000	0.000	0.000	0.000
254	A	374	ALA	0	-0.039	-0.018	71.511	0.018	0.018	0.000	0.000	0.000	0.000
255	A	375	ASP	-1	-0.856	-0.875	70.765	4.568	4.568	0.000	0.000	0.000	0.000
256	A	376	ARG	1	0.806	0.858	67.922	-4.516	-4.516	0.000	0.000	0.000	0.000
257	A	377	ASN	0	-0.066	-0.016	72.375	-0.100	-0.100	0.000	0.000	0.000	0.000
258	A	378	ASP	-1	-0.866	-0.934	72.798	4.332	4.332	0.000	0.000	0.000	0.000
259	A	379	SER	0	0.053	0.005	74.692	-0.088	-0.088	0.000	0.000	0.000	0.000
260	A	380	THR	0	-0.069	-0.007	76.223	0.025	0.025	0.000	0.000	0.000	0.000
261	A	381	GLU	-1	-0.827	-0.942	77.230	3.827	3.827	0.000	0.000	0.000	0.000
262	A	382	TYR	0	0.090	0.044	72.250	-0.024	-0.024	0.000	0.000	0.000	0.000
263	A	383	TYR	0	-0.081	-0.021	72.957	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	384	ASN	0	-0.019	-0.031	76.855	-0.044	-0.044	0.000	0.000	0.000	0.000
265	A	385	TYR	0	0.040	0.025	79.166	-0.055	-0.055	0.000	0.000	0.000	0.000
266	A	386	PHE	0	0.043	0.013	73.235	-0.028	-0.028	0.000	0.000	0.000	0.000
267	A	387	ASP	-1	-0.812	-0.891	78.752	3.813	3.813	0.000	0.000	0.000	0.000
268	A	388	LYS	1	0.820	0.904	81.522	-3.862	-3.862	0.000	0.000	0.000	0.000
269	A	389	ALA	0	0.018	0.007	80.235	-0.037	-0.037	0.000	0.000	0.000	0.000
270	A	390	LEU	0	-0.073	-0.027	78.559	-0.020	-0.020	0.000	0.000	0.000	0.000
271	A	391	LYS	1	0.789	0.895	82.386	-3.775	-3.775	0.000	0.000	0.000	0.000
272	A	392	LEU	0	-0.057	-0.003	84.939	-0.046	-0.046	0.000	0.000	0.000	0.000
273	A	393	ASP	-1	-0.796	-0.900	82.068	3.883	3.883	0.000	0.000	0.000	0.000
274	A	394	SER	0	0.003	-0.009	81.630	0.043	0.043	0.000	0.000	0.000	0.000
275	A	395	ASN	0	-0.045	-0.040	79.360	0.064	0.064	0.000	0.000	0.000	0.000
276	A	396	ASN	0	0.037	0.030	77.759	0.095	0.095	0.000	0.000	0.000	0.000
277	A	397	SER	0	0.030	0.011	73.021	0.027	0.027	0.000	0.000	0.000	0.000
278	A	398	SER	0	0.025	0.016	72.918	0.064	0.064	0.000	0.000	0.000	0.000
279	A	399	VAL	0	0.000	-0.017	73.013	0.056	0.056	0.000	0.000	0.000	0.000
280	A	400	TYR	0	-0.037	-0.016	72.652	0.033	0.033	0.000	0.000	0.000	0.000
281	A	401	TYR	0	0.014	0.004	64.313	0.039	0.039	0.000	0.000	0.000	0.000
282	A	402	HIS	1	0.913	0.939	68.875	-4.448	-4.448	0.000	0.000	0.000	0.000
283	A	403	ARG	1	0.775	0.869	70.124	-4.255	-4.255	0.000	0.000	0.000	0.000
284	A	404	GLY	0	0.071	0.032	68.179	0.017	0.017	0.000	0.000	0.000	0.000
285	A	405	GLN	0	-0.005	-0.016	64.528	0.004	0.004	0.000	0.000	0.000	0.000
286	A	406	MET	0	-0.011	0.003	66.040	0.060	0.060	0.000	0.000	0.000	0.000
287	A	407	ASN	0	-0.013	-0.024	67.478	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	408	PHE	0	0.027	0.014	58.599	0.051	0.051	0.000	0.000	0.000	0.000
289	A	409	ILE	0	-0.021	-0.006	62.572	0.085	0.085	0.000	0.000	0.000	0.000
290	A	410	LEU	0	-0.067	-0.021	63.920	0.014	0.014	0.000	0.000	0.000	0.000
291	A	411	GLN	0	-0.047	-0.031	59.501	-0.072	-0.072	0.000	0.000	0.000	0.000
292	A	412	ASN	0	0.007	0.017	62.371	0.069	0.069	0.000	0.000	0.000	0.000
293	A	413	TYR	0	-0.027	-0.037	57.351	-0.049	-0.049	0.000	0.000	0.000	0.000
294	A	414	ASP	-1	-0.853	-0.915	62.336	4.814	4.814	0.000	0.000	0.000	0.000
295	A	415	GLN	0	-0.039	-0.039	64.810	-0.022	-0.022	0.000	0.000	0.000	0.000
296	A	416	ALA	0	-0.014	0.015	64.471	-0.044	-0.044	0.000	0.000	0.000	0.000
297	A	417	GLY	0	0.005	-0.014	64.024	-0.031	-0.031	0.000	0.000	0.000	0.000
298	A	418	LYS	1	0.960	0.999	64.934	-4.446	-4.446	0.000	0.000	0.000	0.000
299	A	419	ASP	-1	-0.791	-0.868	68.317	4.364	4.364	0.000	0.000	0.000	0.000
300	A	420	PHE	0	0.029	0.017	63.477	-0.042	-0.042	0.000	0.000	0.000	0.000
301	A	421	ASP	-1	-0.791	-0.875	66.485	4.810	4.810	0.000	0.000	0.000	0.000
302	A	422	LYS	1	0.905	0.943	68.596	-4.265	-4.265	0.000	0.000	0.000	0.000
303	A	423	ALA	0	-0.021	-0.014	69.159	-0.052	-0.052	0.000	0.000	0.000	0.000
304	A	424	LYS	1	0.868	0.937	65.052	-4.868	-4.868	0.000	0.000	0.000	0.000
305	A	425	GLU	-1	-0.946	-0.977	69.323	4.502	4.502	0.000	0.000	0.000	0.000
306	A	426	LEU	0	-0.164	-0.076	72.306	-0.057	-0.057	0.000	0.000	0.000	0.000
307	A	427	ASP	-1	-0.901	-0.965	71.973	4.403	4.403	0.000	0.000	0.000	0.000
308	A	428	PRO	0	-0.029	0.002	69.241	0.065	0.065	0.000	0.000	0.000	0.000
309	A	429	GLU	-1	-0.890	-0.959	67.991	4.712	4.712	0.000	0.000	0.000	0.000
310	A	430	ASN	0	-0.032	-0.007	67.845	0.144	0.144	0.000	0.000	0.000	0.000
311	A	431	ILE	0	0.083	0.036	60.852	0.035	0.035	0.000	0.000	0.000	0.000
312	A	432	PHE	0	0.046	0.007	62.803	0.078	0.078	0.000	0.000	0.000	0.000
313	A	433	PRO	0	-0.055	-0.031	63.700	0.062	0.062	0.000	0.000	0.000	0.000
314	A	434	TYR	0	-0.038	-0.001	61.653	0.029	0.029	0.000	0.000	0.000	0.000
315	A	435	ILE	0	0.000	-0.002	58.348	0.085	0.085	0.000	0.000	0.000	0.000
316	A	436	GLN	0	-0.008	0.017	59.064	0.011	0.011	0.000	0.000	0.000	0.000
317	A	437	LEU	0	0.038	0.010	59.653	0.074	0.074	0.000	0.000	0.000	0.000
318	A	438	ALA	0	-0.035	0.003	56.878	0.074	0.074	0.000	0.000	0.000	0.000
319	A	439	CYS	0	0.012	0.020	51.671	0.084	0.084	0.000	0.000	0.000	0.000
320	A	440	LEU	0	0.027	0.048	55.292	0.054	0.054	0.000	0.000	0.000	0.000
321	A	441	ALA	0	0.072	0.026	55.227	0.031	0.031	0.000	0.000	0.000	0.000
322	A	442	TYR	0	-0.076	-0.068	47.790	0.133	0.133	0.000	0.000	0.000	0.000
323	A	443	ARG	1	0.832	0.919	52.433	-5.676	-5.676	0.000	0.000	0.000	0.000
324	A	444	GLU	-1	-0.888	-0.965	54.636	5.341	5.341	0.000	0.000	0.000	0.000
325	A	445	ASN	0	-0.101	-0.053	47.605	0.105	0.105	0.000	0.000	0.000	0.000
326	A	446	LYS	1	0.800	0.887	50.278	-5.918	-5.918	0.000	0.000	0.000	0.000
327	A	447	PHE	0	0.007	-0.011	45.466	-0.086	-0.086	0.000	0.000	0.000	0.000
328	A	448	ASP	-1	-0.841	-0.902	48.011	6.442	6.442	0.000	0.000	0.000	0.000
329	A	449	ASP	-1	-0.811	-0.915	50.176	5.772	5.772	0.000	0.000	0.000	0.000
330	A	451	GLU	-1	-0.952	-0.966	46.298	6.803	6.803	0.000	0.000	0.000	0.000
331	A	452	THR	0	-0.049	-0.032	50.564	-0.042	-0.042	0.000	0.000	0.000	0.000
332	A	453	LEU	0	0.005	0.019	52.869	-0.086	-0.086	0.000	0.000	0.000	0.000
333	A	454	PHE	0	0.060	0.005	53.106	-0.097	-0.097	0.000	0.000	0.000	0.000
334	A	455	SER	0	-0.002	-0.018	52.302	-0.061	-0.061	0.000	0.000	0.000	0.000
335	A	456	GLU	-1	-0.881	-0.913	54.345	5.142	5.142	0.000	0.000	0.000	0.000
336	A	457	ALA	0	0.055	0.013	57.784	-0.076	-0.076	0.000	0.000	0.000	0.000
337	A	458	LYS	1	0.892	0.973	52.091	-6.094	-6.094	0.000	0.000	0.000	0.000
338	A	459	ARG	1	0.874	0.921	56.300	-5.386	-5.386	0.000	0.000	0.000	0.000
339	A	460	LYS	1	0.789	0.909	58.137	-5.146	-5.146	0.000	0.000	0.000	0.000
340	A	461	PHE	0	0.072	0.035	60.916	-0.063	-0.063	0.000	0.000	0.000	0.000
341	A	462	PRO	0	-0.043	-0.014	58.752	0.059	0.059	0.000	0.000	0.000	0.000
342	A	463	GLU	-1	-0.919	-0.960	59.286	5.195	5.195	0.000	0.000	0.000	0.000
343	A	464	ALA	0	0.000	0.003	60.889	-0.019	-0.019	0.000	0.000	0.000	0.000
344	A	465	PRO	0	0.031	0.021	57.865	0.099	0.099	0.000	0.000	0.000	0.000
345	A	466	GLU	-1	-0.841	-0.950	57.123	5.308	5.308	0.000	0.000	0.000	0.000
346	A	467	VAL	0	-0.006	0.012	55.324	0.110	0.110	0.000	0.000	0.000	0.000
347	A	468	PRO	0	-0.043	-0.022	53.144	0.110	0.110	0.000	0.000	0.000	0.000
348	A	469	ASN	0	0.093	0.038	52.359	0.177	0.177	0.000	0.000	0.000	0.000
349	A	470	PHE	0	-0.024	-0.019	53.064	0.057	0.057	0.000	0.000	0.000	0.000
350	A	471	PHE	0	0.028	0.005	49.118	0.092	0.092	0.000	0.000	0.000	0.000
351	A	472	ALA	0	0.000	0.007	49.134	0.140	0.140	0.000	0.000	0.000	0.000
352	A	473	GLU	-1	-0.926	-0.969	48.559	6.000	6.000	0.000	0.000	0.000	0.000
353	A	474	ILE	0	-0.005	-0.018	49.430	0.064	0.064	0.000	0.000	0.000	0.000
354	A	475	LEU	0	-0.003	0.010	45.289	0.105	0.105	0.000	0.000	0.000	0.000
355	A	476	THR	0	-0.014	-0.006	44.749	0.236	0.236	0.000	0.000	0.000	0.000
356	A	477	ASP	-1	-0.889	-0.884	44.690	6.617	6.617	0.000	0.000	0.000	0.000
357	A	478	LYS	1	0.835	0.916	43.901	-6.768	-6.768	0.000	0.000	0.000	0.000
358	A	479	ASN	0	-0.054	-0.044	40.185	0.294	0.294	0.000	0.000	0.000	0.000
359	A	480	ASP	-1	-0.863	-0.934	40.153	7.639	7.639	0.000	0.000	0.000	0.000
360	A	481	PHE	0	-0.039	-0.036	38.856	-0.069	-0.069	0.000	0.000	0.000	0.000
361	A	482	ASP	-1	-0.830	-0.921	37.707	8.126	8.126	0.000	0.000	0.000	0.000
362	A	483	LYN	0	0.040	0.023	39.821	-0.059	-0.059	0.000	0.000	0.000	0.000
363	A	484	ALA	0	0.015	0.005	43.128	-0.148	-0.148	0.000	0.000	0.000	0.000
364	A	485	LEU	0	-0.009	0.000	40.811	-0.150	-0.150	0.000	0.000	0.000	0.000
365	A	486	LYS	1	0.797	0.891	39.549	-8.016	-8.016	0.000	0.000	0.000	0.000
366	A	487	GLN	0	-0.020	-0.007	45.699	-0.185	-0.185	0.000	0.000	0.000	0.000
367	A	488	TYR	0	0.067	0.032	47.605	-0.103	-0.103	0.000	0.000	0.000	0.000
368	A	489	ASP	-1	-0.854	-0.914	47.511	6.632	6.632	0.000	0.000	0.000	0.000
369	A	490	LEU	0	-0.003	0.002	49.682	-0.107	-0.107	0.000	0.000	0.000	0.000
370	A	491	ALA	0	0.009	-0.007	51.761	-0.133	-0.133	0.000	0.000	0.000	0.000
371	A	492	ILE	0	-0.047	-0.030	50.478	-0.118	-0.118	0.000	0.000	0.000	0.000
372	A	493	GLU	-1	-0.994	-0.978	53.098	5.933	5.933	0.000	0.000	0.000	0.000
373	A	494	LEU	0	-0.015	-0.036	55.003	-0.109	-0.109	0.000	0.000	0.000	0.000
374	A	495	GLU	-1	-0.943	-0.967	57.285	5.227	5.227	0.000	0.000	0.000	0.000
375	A	496	ASN	0	-0.047	-0.022	56.440	-0.112	-0.112	0.000	0.000	0.000	0.000
376	A	497	LYS	1	0.830	0.931	59.015	-5.453	-5.453	0.000	0.000	0.000	0.000
377	A	498	LEU	0	-0.068	-0.031	60.807	-0.100	-0.100	0.000	0.000	0.000	0.000
378	A	499	ASP	-1	-0.954	-0.971	63.975	4.783	4.783	0.000	0.000	0.000	0.000
379	A	500	GLY	0	-0.036	-0.015	66.063	-0.066	-0.066	0.000	0.000	0.000	0.000
380	A	501	ILE	0	-0.019	-0.041	63.191	-0.019	-0.019	0.000	0.000	0.000	0.000
381	A	502	TYR	0	0.033	-0.002	62.752	0.008	0.008	0.000	0.000	0.000	0.000
382	A	503	VAL	0	-0.010	0.016	57.216	0.060	0.060	0.000	0.000	0.000	0.000
383	A	504	GLY	0	0.095	0.049	58.851	0.078	0.078	0.000	0.000	0.000	0.000
384	A	505	ILE	0	-0.029	-0.014	56.913	0.099	0.099	0.000	0.000	0.000	0.000
385	A	506	ALA	0	-0.002	0.011	55.945	0.114	0.114	0.000	0.000	0.000	0.000
386	A	507	PRO	0	0.076	0.040	53.098	0.133	0.133	0.000	0.000	0.000	0.000
387	A	508	LEU	0	-0.024	0.002	51.655	0.148	0.148	0.000	0.000	0.000	0.000
388	A	509	VAL	0	0.048	0.011	50.968	0.137	0.137	0.000	0.000	0.000	0.000
389	A	510	GLY	0	-0.001	0.007	50.476	0.118	0.118	0.000	0.000	0.000	0.000
390	A	511	LYS	1	0.826	0.912	45.692	-6.825	-6.825	0.000	0.000	0.000	0.000
391	A	512	ALA	0	0.023	-0.001	46.314	0.178	0.178	0.000	0.000	0.000	0.000
392	A	513	THR	0	-0.017	-0.001	45.854	0.137	0.137	0.000	0.000	0.000	0.000
393	A	514	LEU	0	-0.038	-0.021	42.763	0.159	0.159	0.000	0.000	0.000	0.000
394	A	515	LEU	0	-0.036	0.003	41.713	0.213	0.213	0.000	0.000	0.000	0.000
395	A	516	THR	0	0.024	0.002	41.013	0.176	0.176	0.000	0.000	0.000	0.000
396	A	517	ARG	1	0.762	0.905	41.156	-7.177	-7.177	0.000	0.000	0.000	0.000
397	A	518	ASN	0	-0.067	-0.043	34.561	0.244	0.244	0.000	0.000	0.000	0.000
398	A	519	PRO	0	0.047	0.046	36.872	0.003	0.003	0.000	0.000	0.000	0.000
399	A	520	THR	0	-0.028	-0.035	35.178	0.393	0.393	0.000	0.000	0.000	0.000
400	A	521	VAL	0	-0.001	0.004	34.960	-0.193	-0.193	0.000	0.000	0.000	0.000
401	A	522	GLU	-1	-0.874	-0.921	35.129	8.998	8.998	0.000	0.000	0.000	0.000
402	A	523	ASN	0	0.020	0.003	38.431	-0.378	-0.378	0.000	0.000	0.000	0.000
403	A	524	PHE	0	0.087	0.016	40.235	-0.166	-0.166	0.000	0.000	0.000	0.000
404	A	525	ILE	0	-0.003	0.001	42.355	-0.217	-0.217	0.000	0.000	0.000	0.000
405	A	526	GLU	-1	-0.867	-0.939	42.892	7.191	7.191	0.000	0.000	0.000	0.000
406	A	527	ALA	0	0.027	0.007	44.678	-0.189	-0.189	0.000	0.000	0.000	0.000
407	A	528	THR	0	0.036	0.019	46.445	-0.179	-0.179	0.000	0.000	0.000	0.000
408	A	529	ASN	0	-0.069	-0.024	47.363	-0.257	-0.257	0.000	0.000	0.000	0.000
409	A	530	LEU	0	-0.068	-0.029	47.489	-0.185	-0.185	0.000	0.000	0.000	0.000
410	A	531	LEU	0	-0.006	-0.007	49.331	-0.161	-0.161	0.000	0.000	0.000	0.000
411	A	532	GLU	-1	-0.854	-0.927	51.772	6.059	6.059	0.000	0.000	0.000	0.000
412	A	533	LYS	1	0.925	0.970	53.411	-6.164	-6.164	0.000	0.000	0.000	0.000
413	A	534	ALA	0	0.032	0.015	54.883	-0.141	-0.141	0.000	0.000	0.000	0.000
414	A	535	SER	0	-0.012	-0.020	56.437	-0.110	-0.110	0.000	0.000	0.000	0.000
415	A	536	LYS	1	0.872	0.924	58.343	-5.361	-5.361	0.000	0.000	0.000	0.000
416	A	537	LEU	0	-0.036	-0.016	58.908	-0.095	-0.095	0.000	0.000	0.000	0.000
417	A	538	ASP	-1	-0.783	-0.897	61.014	5.021	5.021	0.000	0.000	0.000	0.000
418	A	539	PRO	0	0.010	-0.001	61.474	0.055	0.055	0.000	0.000	0.000	0.000
419	A	540	ARG	1	0.894	0.963	63.020	-4.781	-4.781	0.000	0.000	0.000	0.000
420	A	541	SER	0	-0.004	-0.002	59.028	0.003	0.003	0.000	0.000	0.000	0.000
421	A	542	GLU	-1	-0.813	-0.925	57.897	5.514	5.514	0.000	0.000	0.000	0.000
422	A	543	GLN	0	-0.010	-0.019	52.649	0.113	0.113	0.000	0.000	0.000	0.000
423	A	544	ALA	0	-0.014	0.004	54.370	0.127	0.127	0.000	0.000	0.000	0.000
424	A	545	LYS	1	0.856	0.934	54.491	-5.243	-5.243	0.000	0.000	0.000	0.000
425	A	546	ILE	0	0.059	0.030	53.339	0.090	0.090	0.000	0.000	0.000	0.000
426	A	547	GLY	0	0.002	0.013	50.872	0.126	0.126	0.000	0.000	0.000	0.000
427	A	548	LEU	0	0.013	-0.003	50.187	0.142	0.142	0.000	0.000	0.000	0.000
428	A	549	ALA	0	0.021	0.014	50.977	0.097	0.097	0.000	0.000	0.000	0.000
429	A	550	GLN	0	-0.060	-0.039	47.232	0.167	0.167	0.000	0.000	0.000	0.000
430	A	551	MET	0	-0.064	-0.031	45.188	0.222	0.222	0.000	0.000	0.000	0.000
431	A	552	LYS	1	0.920	0.948	46.996	-6.088	-6.088	0.000	0.000	0.000	0.000
432	A	553	LEU	0	-0.032	-0.005	47.105	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	554	GLN	0	-0.041	-0.019	40.733	0.042	0.042	0.000	0.000	0.000	0.000
434	A	555	GLN	0	-0.072	-0.043	43.756	0.061	0.061	0.000	0.000	0.000	0.000
435	A	556	GLU	-1	-0.837	-0.912	42.964	7.245	7.245	0.000	0.000	0.000	0.000
436	A	557	ASP	-1	-0.859	-0.911	46.578	6.507	6.507	0.000	0.000	0.000	0.000
437	A	558	ILE	0	-0.032	-0.032	49.043	-0.125	-0.125	0.000	0.000	0.000	0.000
438	A	559	ASP	-1	-0.828	-0.896	51.383	5.556	5.556	0.000	0.000	0.000	0.000
439	A	560	GLU	-1	-0.886	-0.939	52.918	5.967	5.967	0.000	0.000	0.000	0.000
440	A	561	ALA	0	-0.051	-0.031	51.281	-0.078	-0.078	0.000	0.000	0.000	0.000
441	A	562	ILE	0	-0.029	-0.012	53.333	-0.074	-0.074	0.000	0.000	0.000	0.000
442	A	563	THR	0	-0.006	0.003	56.210	-0.103	-0.103	0.000	0.000	0.000	0.000
443	A	564	LEU	0	0.022	0.029	53.959	-0.075	-0.075	0.000	0.000	0.000	0.000
444	A	565	PHE	0	0.038	0.035	51.028	-0.061	-0.061	0.000	0.000	0.000	0.000
445	A	566	GLU	-1	-0.820	-0.901	57.063	5.194	5.194	0.000	0.000	0.000	0.000
446	A	567	GLU	-1	-0.845	-0.920	60.447	5.193	5.193	0.000	0.000	0.000	0.000
447	A	568	SER	0	-0.079	-0.080	57.470	-0.020	-0.020	0.000	0.000	0.000	0.000
448	A	569	ALA	0	0.022	0.009	59.668	-0.036	-0.036	0.000	0.000	0.000	0.000
449	A	570	ASP	-1	-0.928	-0.947	61.635	4.826	4.826	0.000	0.000	0.000	0.000
450	A	571	LEU	0	-0.114	-0.061	61.141	-0.076	-0.076	0.000	0.000	0.000	0.000
451	A	572	ALA	0	-0.016	0.023	60.843	-0.037	-0.037	0.000	0.000	0.000	0.000
452	A	573	ARG	1	0.827	0.901	62.489	-4.851	-4.851	0.000	0.000	0.000	0.000
453	A	574	THR	0	-0.006	-0.013	62.777	-0.123	-0.123	0.000	0.000	0.000	0.000
454	A	575	MET	0	0.017	0.000	63.253	0.046	0.046	0.000	0.000	0.000	0.000
455	A	576	GLU	-1	-0.869	-0.929	59.542	5.140	5.140	0.000	0.000	0.000	0.000
456	A	577	GLU	-1	-0.765	-0.872	58.215	5.382	5.382	0.000	0.000	0.000	0.000
457	A	578	LYS	1	0.856	0.921	59.039	-4.878	-4.878	0.000	0.000	0.000	0.000
458	A	579	LEU	0	-0.091	-0.032	58.162	0.028	0.028	0.000	0.000	0.000	0.000
459	A	580	GLN	0	-0.049	-0.039	52.573	0.003	0.003	0.000	0.000	0.000	0.000
460	A	581	ALA	0	0.027	0.023	55.784	0.092	0.092	0.000	0.000	0.000	0.000
461	A	582	ILE	0	0.047	0.018	56.907	0.054	0.054	0.000	0.000	0.000	0.000
462	A	583	THR	0	-0.058	-0.017	54.680	0.073	0.073	0.000	0.000	0.000	0.000
463	A	584	PHE	0	0.035	0.025	49.159	0.082	0.082	0.000	0.000	0.000	0.000
464	A	585	ALA	0	0.071	0.040	53.747	0.048	0.048	0.000	0.000	0.000	0.000
465	A	586	GLU	-1	-0.873	-0.950	56.291	5.343	5.343	0.000	0.000	0.000	0.000
466	A	587	ALA	0	-0.026	-0.015	51.427	0.010	0.010	0.000	0.000	0.000	0.000
467	A	588	ALA	0	-0.030	-0.018	52.202	0.100	0.100	0.000	0.000	0.000	0.000
468	A	589	LYS	1	0.813	0.881	53.230	-5.282	-5.282	0.000	0.000	0.000	0.000
469	A	590	VAL	0	-0.047	-0.015	52.734	-0.029	-0.029	0.000	0.000	0.000	0.000
470	A	591	GLN	0	0.028	0.014	47.015	0.004	0.004	0.000	0.000	0.000	0.000
471	A	592	GLN	0	-0.040	-0.047	51.789	0.146	0.146	0.000	0.000	0.000	0.000
472	A	593	ARG	1	0.876	0.940	53.994	-5.451	-5.451	0.000	0.000	0.000	0.000
473	A	594	ILE	0	-0.015	-0.007	50.083	-0.034	-0.034	0.000	0.000	0.000	0.000
474	A	595	ARG	1	0.789	0.895	46.274	-6.753	-6.753	0.000	0.000	0.000	0.000
475	A	596	SER	0	-0.010	-0.013	51.438	-0.059	-0.059	0.000	0.000	0.000	0.000
476	A	597	ASP	-1	-0.863	-0.950	53.464	5.904	5.904	0.000	0.000	0.000	0.000
477	A	598	PRO	0	0.025	0.011	50.318	0.098	0.098	0.000	0.000	0.000	0.000
478	A	599	VAL	0	-0.046	-0.020	49.776	0.136	0.136	0.000	0.000	0.000	0.000
479	A	600	LEU	0	-0.001	-0.001	49.135	0.111	0.111	0.000	0.000	0.000	0.000
480	A	601	ALA	0	0.056	0.034	48.486	0.152	0.152	0.000	0.000	0.000	0.000
481	A	602	LYS	1	0.812	0.882	42.563	-7.279	-7.279	0.000	0.000	0.000	0.000
482	A	603	LYS	1	0.900	0.948	44.653	-6.547	-6.547	0.000	0.000	0.000	0.000
483	A	604	ILE	0	0.034	0.031	43.480	0.150	0.150	0.000	0.000	0.000	0.000
484	A	605	GLN	0	-0.054	-0.018	42.602	0.002	0.002	0.000	0.000	0.000	0.000
485	A	606	GLU	-1	-0.895	-0.926	39.297	7.885	7.885	0.000	0.000	0.000	0.000
486	A	607	THR	0	-0.041	-0.006	35.288	0.402	0.402	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:94:GLU)