FMO DATABASE

FMODB ID: 39J6L

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	486
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9220392.056404
FMO2-HF: Nuclear repulsion	9024981.243647
FMO2-HF: Total energy	-195410.812756
FMO2-MP2: Total energy	-195982.970116

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.
-81.402	-85.739	32.327	-15.342	-12.646	0.17

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 : -0.779 / q_NPA : -0.883

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	-0.826	-0.927	3.857	32.278	33.868	0.002	-0.593	-0.999	0.001
4	A	97	LYS	1	0.804	0.888	1.768	-156.035	-162.296	32.324	-14.699	-11.364	0.169
5	A	98	TYR	0	0.018	-0.008	4.208	-6.403	-6.069	0.001	-0.050	-0.283	0.000
6	A	99	ALA	0	0.030	0.029	7.089	-4.187	-4.187	0.000	0.000	0.000	0.000
7	A	100	LEU	0	-0.014	0.002	7.487	-3.265	-3.265	0.000	0.000	0.000	0.000
8	A	101	ALA	0	0.021	0.004	8.126	-2.977	-2.977	0.000	0.000	0.000	0.000
9	A	102	LEU	0	-0.042	-0.015	9.989	-2.734	-2.734	0.000	0.000	0.000	0.000
10	A	103	LYS	1	0.875	0.941	12.231	-24.729	-24.729	0.000	0.000	0.000	0.000
11	A	104	ASP	-1	-0.788	-0.898	13.046	20.873	20.873	0.000	0.000	0.000	0.000
12	A	105	LYS	1	0.909	0.964	14.031	-21.088	-21.088	0.000	0.000	0.000	0.000
13	A	106	GLY	0	0.043	0.017	15.816	-1.280	-1.280	0.000	0.000	0.000	0.000
14	A	107	ASN	0	-0.003	-0.005	16.553	-1.724	-1.724	0.000	0.000	0.000	0.000
15	A	108	GLN	0	-0.069	-0.022	18.534	-0.151	-0.151	0.000	0.000	0.000	0.000
16	A	109	PHE	0	-0.025	-0.022	19.750	-0.644	-0.644	0.000	0.000	0.000	0.000
17	A	110	PHE	0	0.030	0.015	21.850	-0.653	-0.653	0.000	0.000	0.000	0.000
18	A	111	ARG	1	0.932	0.972	20.022	-15.432	-15.432	0.000	0.000	0.000	0.000
19	A	112	ASN	0	-0.065	-0.041	24.366	-0.087	-0.087	0.000	0.000	0.000	0.000
20	A	113	LYS	1	0.867	0.918	26.459	-10.169	-10.169	0.000	0.000	0.000	0.000
21	A	114	LYS	1	0.835	0.927	24.989	-12.364	-12.364	0.000	0.000	0.000	0.000
22	A	115	TYR	0	0.051	0.002	24.764	0.523	0.523	0.000	0.000	0.000	0.000
23	A	116	ASP	-1	-0.864	-0.928	24.913	11.459	11.459	0.000	0.000	0.000	0.000
24	A	117	ASP	-1	-0.839	-0.910	22.498	13.012	13.012	0.000	0.000	0.000	0.000
25	A	118	ALA	0	-0.023	-0.024	20.548	0.838	0.838	0.000	0.000	0.000	0.000
26	A	119	ILE	0	0.022	0.020	20.122	0.814	0.814	0.000	0.000	0.000	0.000
27	A	120	LYS	1	0.953	0.990	20.432	-12.331	-12.331	0.000	0.000	0.000	0.000
28	A	121	TYR	0	-0.010	0.000	14.840	1.130	1.130	0.000	0.000	0.000	0.000
29	A	122	TYR	0	-0.007	-0.032	15.745	1.046	1.046	0.000	0.000	0.000	0.000
30	A	123	ASN	0	-0.030	-0.019	16.734	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	124	TRP	0	0.034	0.002	14.469	0.218	0.218	0.000	0.000	0.000	0.000
32	A	125	ALA	0	-0.020	-0.002	12.031	1.394	1.394	0.000	0.000	0.000	0.000
33	A	126	LEU	0	-0.023	-0.006	11.981	1.270	1.270	0.000	0.000	0.000	0.000
34	A	127	GLU	-1	-0.928	-0.950	13.388	16.994	16.994	0.000	0.000	0.000	0.000
35	A	128	LEU	0	-0.103	-0.031	7.543	1.219	1.219	0.000	0.000	0.000	0.000
36	A	129	LYS	1	0.802	0.871	8.703	-20.824	-20.824	0.000	0.000	0.000	0.000
37	A	130	GLU	-1	-0.789	-0.864	10.717	14.836	14.836	0.000	0.000	0.000	0.000
38	A	131	ASP	-1	-0.812	-0.901	13.268	20.028	20.028	0.000	0.000	0.000	0.000
39	A	132	PRO	0	0.074	0.041	15.286	-0.379	-0.379	0.000	0.000	0.000	0.000
40	A	133	VAL	0	-0.040	-0.026	15.983	-0.800	-0.800	0.000	0.000	0.000	0.000
41	A	134	PHE	0	0.004	-0.007	11.255	-0.321	-0.321	0.000	0.000	0.000	0.000
42	A	135	TYR	0	0.023	-0.008	17.578	-0.681	-0.681	0.000	0.000	0.000	0.000
43	A	136	SER	0	0.020	0.038	20.702	-0.719	-0.719	0.000	0.000	0.000	0.000
44	A	137	ASN	0	-0.035	-0.008	18.953	-0.895	-0.895	0.000	0.000	0.000	0.000
45	A	138	LEU	0	0.029	0.014	19.987	-0.431	-0.431	0.000	0.000	0.000	0.000
46	A	139	SER	0	0.003	-0.020	22.956	-0.523	-0.523	0.000	0.000	0.000	0.000
47	A	140	ALA	0	-0.054	-0.011	24.438	-0.443	-0.443	0.000	0.000	0.000	0.000
48	A	141	CYS	0	-0.041	-0.019	23.783	-0.269	-0.269	0.000	0.000	0.000	0.000
49	A	142	TYR	0	0.029	-0.002	25.360	-0.135	-0.135	0.000	0.000	0.000	0.000
50	A	143	VAL	0	0.033	0.019	28.947	-0.327	-0.327	0.000	0.000	0.000	0.000
51	A	144	SER	0	-0.038	-0.013	28.775	-0.318	-0.318	0.000	0.000	0.000	0.000
52	A	145	VAL	0	-0.042	-0.015	29.363	-0.187	-0.187	0.000	0.000	0.000	0.000
53	A	146	GLY	0	0.044	0.034	32.104	-0.289	-0.289	0.000	0.000	0.000	0.000
54	A	147	ASP	-1	-0.873	-0.927	31.611	9.420	9.420	0.000	0.000	0.000	0.000
55	A	148	LEU	0	0.046	0.002	32.177	0.344	0.344	0.000	0.000	0.000	0.000
56	A	149	LYS	1	0.888	0.966	33.596	-8.037	-8.037	0.000	0.000	0.000	0.000
57	A	150	LYS	1	0.856	0.913	27.078	-10.720	-10.720	0.000	0.000	0.000	0.000
58	A	151	VAL	0	-0.031	-0.003	28.786	0.408	0.408	0.000	0.000	0.000	0.000
59	A	152	VAL	0	0.055	0.042	29.339	0.310	0.310	0.000	0.000	0.000	0.000
60	A	153	GLU	-1	-0.792	-0.851	26.685	11.322	11.322	0.000	0.000	0.000	0.000
61	A	154	MET	0	-0.057	-0.027	24.097	0.548	0.548	0.000	0.000	0.000	0.000
62	A	155	SER	0	-0.013	-0.042	24.796	0.466	0.466	0.000	0.000	0.000	0.000
63	A	156	THR	0	-0.028	-0.015	26.678	-0.034	-0.034	0.000	0.000	0.000	0.000
64	A	157	LYS	1	0.920	0.961	22.742	-11.782	-11.782	0.000	0.000	0.000	0.000
65	A	158	ALA	0	-0.045	-0.027	21.833	0.465	0.465	0.000	0.000	0.000	0.000
66	A	159	LEU	0	-0.031	-0.015	22.845	0.227	0.227	0.000	0.000	0.000	0.000
67	A	160	GLU	-1	-0.933	-0.985	24.650	10.932	10.932	0.000	0.000	0.000	0.000
68	A	161	LEU	0	-0.051	-0.014	18.495	0.180	0.180	0.000	0.000	0.000	0.000
69	A	162	LYS	1	0.749	0.859	20.665	-12.623	-12.623	0.000	0.000	0.000	0.000
70	A	163	PRO	0	0.062	0.031	23.038	-0.161	-0.161	0.000	0.000	0.000	0.000
71	A	164	ASP	-1	-0.809	-0.873	24.571	12.056	12.056	0.000	0.000	0.000	0.000
72	A	165	TYR	0	0.015	-0.024	20.181	0.512	0.512	0.000	0.000	0.000	0.000
73	A	166	SER	0	0.096	0.052	26.352	0.037	0.037	0.000	0.000	0.000	0.000
74	A	167	LYS	1	0.843	0.927	21.628	-13.954	-13.954	0.000	0.000	0.000	0.000
75	A	168	VAL	0	-0.081	-0.020	24.482	0.038	0.038	0.000	0.000	0.000	0.000
76	A	169	LEU	0	0.047	0.036	27.816	-0.181	-0.181	0.000	0.000	0.000	0.000
77	A	170	LEU	0	0.059	0.034	30.967	-0.253	-0.253	0.000	0.000	0.000	0.000
78	A	171	ARG	1	0.865	0.926	24.967	-11.832	-11.832	0.000	0.000	0.000	0.000
79	A	172	ARG	1	0.795	0.856	30.683	-9.622	-9.622	0.000	0.000	0.000	0.000
80	A	173	ALA	0	0.049	0.029	32.662	-0.232	-0.232	0.000	0.000	0.000	0.000
81	A	174	SER	0	0.021	0.005	35.126	-0.272	-0.272	0.000	0.000	0.000	0.000
82	A	175	ALA	0	-0.013	-0.005	33.419	-0.143	-0.143	0.000	0.000	0.000	0.000
83	A	176	ASN	0	-0.017	-0.020	35.476	-0.212	-0.212	0.000	0.000	0.000	0.000
84	A	177	GLU	-1	-0.774	-0.839	37.794	7.297	7.297	0.000	0.000	0.000	0.000
85	A	178	GLY	0	0.047	0.022	38.926	-0.196	-0.196	0.000	0.000	0.000	0.000
86	A	179	LEU	0	-0.074	-0.049	35.892	-0.149	-0.149	0.000	0.000	0.000	0.000
87	A	180	GLY	0	0.030	0.021	40.241	-0.127	-0.127	0.000	0.000	0.000	0.000
88	A	181	LYS	1	0.778	0.899	37.675	-8.083	-8.083	0.000	0.000	0.000	0.000
89	A	182	PHE	0	0.048	0.003	41.199	0.139	0.139	0.000	0.000	0.000	0.000
90	A	183	ALA	0	0.032	0.026	43.243	0.027	0.027	0.000	0.000	0.000	0.000
91	A	184	ASP	-1	-0.808	-0.899	37.961	7.875	7.875	0.000	0.000	0.000	0.000
92	A	185	ALA	0	-0.002	0.005	38.437	0.193	0.193	0.000	0.000	0.000	0.000
93	A	186	MET	0	0.002	0.009	39.436	0.038	0.038	0.000	0.000	0.000	0.000
94	A	187	PHE	0	-0.023	0.017	35.289	0.019	0.019	0.000	0.000	0.000	0.000
95	A	188	ASP	-1	-0.758	-0.869	34.683	9.095	9.095	0.000	0.000	0.000	0.000
96	A	189	LEU	0	-0.003	-0.014	36.110	0.172	0.172	0.000	0.000	0.000	0.000
97	A	190	SER	0	-0.006	-0.010	38.465	-0.084	-0.084	0.000	0.000	0.000	0.000
98	A	191	VAL	0	-0.050	-0.015	33.821	0.011	0.011	0.000	0.000	0.000	0.000
99	A	192	LEU	0	-0.021	-0.016	32.635	0.138	0.138	0.000	0.000	0.000	0.000
100	A	193	SER	0	-0.070	-0.037	35.536	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	194	LEU	0	-0.033	-0.013	37.427	-0.156	-0.156	0.000	0.000	0.000	0.000
102	A	195	ASN	0	-0.058	-0.041	31.411	-0.010	-0.010	0.000	0.000	0.000	0.000
103	A	196	GLY	0	0.013	0.007	32.622	0.324	0.324	0.000	0.000	0.000	0.000
104	A	197	ASP	-1	-0.926	-0.945	33.531	8.933	8.933	0.000	0.000	0.000	0.000
105	A	198	PHE	0	-0.074	-0.057	30.589	0.122	0.122	0.000	0.000	0.000	0.000
106	A	199	ASN	0	0.010	-0.010	35.959	-0.055	-0.055	0.000	0.000	0.000	0.000
107	A	200	ASP	-1	-0.810	-0.890	39.716	7.620	7.620	0.000	0.000	0.000	0.000
108	A	201	ALA	0	0.003	-0.008	42.487	0.012	0.012	0.000	0.000	0.000	0.000
109	A	202	SER	0	-0.075	-0.030	38.725	0.034	0.034	0.000	0.000	0.000	0.000
110	A	203	ILE	0	-0.012	-0.007	37.390	0.088	0.088	0.000	0.000	0.000	0.000
111	A	204	GLU	-1	-0.854	-0.933	40.801	7.181	7.181	0.000	0.000	0.000	0.000
112	A	205	PRO	0	0.036	0.025	43.701	-0.087	-0.087	0.000	0.000	0.000	0.000
113	A	206	MET	0	-0.067	-0.031	37.574	0.026	0.026	0.000	0.000	0.000	0.000
114	A	207	LEU	0	0.015	0.011	42.093	-0.033	-0.033	0.000	0.000	0.000	0.000
115	A	208	GLU	-1	-0.907	-0.949	44.429	6.364	6.364	0.000	0.000	0.000	0.000
116	A	209	ARG	1	0.874	0.902	41.202	-7.527	-7.527	0.000	0.000	0.000	0.000
117	A	210	ASN	0	-0.058	-0.035	42.020	-0.088	-0.088	0.000	0.000	0.000	0.000
118	A	211	LEU	0	0.068	0.021	45.801	-0.079	-0.079	0.000	0.000	0.000	0.000
119	A	212	ASN	0	-0.037	0.000	48.663	-0.089	-0.089	0.000	0.000	0.000	0.000
120	A	213	LYS	1	0.837	0.902	44.804	-7.125	-7.125	0.000	0.000	0.000	0.000
121	A	214	GLN	0	-0.015	-0.013	46.854	0.051	0.051	0.000	0.000	0.000	0.000
122	A	215	ALA	0	0.009	0.002	49.430	-0.087	-0.087	0.000	0.000	0.000	0.000
123	A	216	MET	0	0.028	0.037	52.960	-0.133	-0.133	0.000	0.000	0.000	0.000
124	A	217	SER	0	-0.004	-0.007	50.796	-0.048	-0.048	0.000	0.000	0.000	0.000
125	A	218	LYS	1	0.754	0.850	50.249	-6.201	-6.201	0.000	0.000	0.000	0.000
126	A	219	LEU	0	-0.010	0.004	54.191	-0.093	-0.093	0.000	0.000	0.000	0.000
127	A	220	LYS	1	0.839	0.876	56.089	-5.655	-5.655	0.000	0.000	0.000	0.000
128	A	221	GLU	-1	-0.792	-0.860	52.238	5.983	5.983	0.000	0.000	0.000	0.000
129	A	222	LYS	1	0.849	0.944	56.997	-5.352	-5.352	0.000	0.000	0.000	0.000
130	A	250	ASN	0	0.047	0.022	70.830	-0.049	-0.049	0.000	0.000	0.000	0.000
131	A	251	LEU	0	-0.007	-0.016	70.157	0.043	0.043	0.000	0.000	0.000	0.000
132	A	252	PRO	0	0.002	0.017	65.804	0.057	0.057	0.000	0.000	0.000	0.000
133	A	253	SER	0	-0.013	-0.002	62.300	0.005	0.005	0.000	0.000	0.000	0.000
134	A	254	VAL	0	0.086	0.042	64.307	-0.033	-0.033	0.000	0.000	0.000	0.000
135	A	255	THR	0	0.015	-0.005	60.022	-0.019	-0.019	0.000	0.000	0.000	0.000
136	A	256	SER	0	-0.084	-0.043	63.148	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	257	MET	0	0.006	0.025	64.319	-0.038	-0.038	0.000	0.000	0.000	0.000
138	A	258	ALA	0	0.034	0.021	65.369	-0.056	-0.056	0.000	0.000	0.000	0.000
139	A	259	SER	0	-0.069	-0.039	63.293	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	260	PHE	0	0.007	0.002	65.323	-0.027	-0.027	0.000	0.000	0.000	0.000
141	A	261	PHE	0	0.033	-0.010	68.185	-0.047	-0.047	0.000	0.000	0.000	0.000
142	A	262	GLY	0	-0.025	-0.005	67.957	-0.049	-0.049	0.000	0.000	0.000	0.000
143	A	263	ILE	0	-0.040	-0.001	66.628	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	264	PHE	0	-0.022	-0.013	70.261	-0.049	-0.049	0.000	0.000	0.000	0.000
145	A	265	LYS	1	0.946	0.979	74.007	-4.001	-4.001	0.000	0.000	0.000	0.000
146	A	266	PRO	0	0.030	-0.004	74.825	-0.037	-0.037	0.000	0.000	0.000	0.000
147	A	267	GLU	-1	-0.865	-0.887	77.403	3.897	3.897	0.000	0.000	0.000	0.000
148	A	268	LEU	0	0.004	-0.022	78.823	0.022	0.022	0.000	0.000	0.000	0.000
149	A	269	THR	0	-0.066	-0.041	82.654	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	270	PHE	0	0.037	0.024	86.157	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	271	ALA	0	0.029	0.026	87.962	-0.012	-0.012	0.000	0.000	0.000	0.000
152	A	272	ASN	0	-0.060	-0.049	91.714	-0.038	-0.038	0.000	0.000	0.000	0.000
153	A	273	TYR	0	-0.042	-0.037	89.549	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	274	ASP	-1	-0.817	-0.897	92.194	3.497	3.497	0.000	0.000	0.000	0.000
155	A	275	GLU	-1	-0.814	-0.888	94.015	3.304	3.304	0.000	0.000	0.000	0.000
156	A	276	SER	0	-0.040	-0.030	95.857	0.036	0.036	0.000	0.000	0.000	0.000
157	A	277	ASN	0	-0.031	-0.034	94.696	0.015	0.015	0.000	0.000	0.000	0.000
158	A	278	GLU	-1	-0.833	-0.915	91.774	3.580	3.580	0.000	0.000	0.000	0.000
159	A	279	ALA	0	0.036	0.029	90.664	0.048	0.048	0.000	0.000	0.000	0.000
160	A	280	ASP	-1	-0.741	-0.874	89.535	3.562	3.562	0.000	0.000	0.000	0.000
161	A	281	LYS	1	0.825	0.923	88.840	-3.475	-3.475	0.000	0.000	0.000	0.000
162	A	282	GLU	-1	-0.825	-0.898	85.537	3.857	3.857	0.000	0.000	0.000	0.000
163	A	283	LEU	0	-0.014	-0.001	84.847	0.058	0.058	0.000	0.000	0.000	0.000
164	A	284	MET	0	-0.039	-0.015	84.310	0.074	0.074	0.000	0.000	0.000	0.000
165	A	285	ASN	0	-0.057	-0.014	80.743	0.039	0.039	0.000	0.000	0.000	0.000
166	A	286	GLY	0	0.097	0.047	80.450	0.058	0.058	0.000	0.000	0.000	0.000
167	A	287	LEU	0	-0.024	-0.023	79.396	0.066	0.066	0.000	0.000	0.000	0.000
168	A	288	SER	0	-0.013	-0.016	79.144	0.071	0.071	0.000	0.000	0.000	0.000
169	A	289	ASN	0	-0.057	-0.027	75.955	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	290	LEU	0	0.036	0.064	74.132	0.061	0.061	0.000	0.000	0.000	0.000
171	A	291	TYR	0	-0.006	-0.006	73.642	0.069	0.069	0.000	0.000	0.000	0.000
172	A	292	LYS	1	0.837	0.902	73.869	-4.214	-4.214	0.000	0.000	0.000	0.000
173	A	293	ARG	1	0.821	0.938	66.959	-4.757	-4.757	0.000	0.000	0.000	0.000
174	A	294	SER	0	0.035	0.016	68.287	-0.072	-0.072	0.000	0.000	0.000	0.000
175	A	295	PRO	0	0.037	-0.006	65.936	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	296	GLU	-1	-0.909	-0.935	68.602	4.393	4.393	0.000	0.000	0.000	0.000
177	A	297	SER	0	-0.056	-0.033	71.709	-0.091	-0.091	0.000	0.000	0.000	0.000
178	A	298	TYR	0	0.026	-0.011	69.433	-0.024	-0.024	0.000	0.000	0.000	0.000
179	A	299	ASP	-1	-0.863	-0.937	71.157	4.560	4.560	0.000	0.000	0.000	0.000
180	A	300	LYS	1	0.852	0.902	74.156	-4.061	-4.061	0.000	0.000	0.000	0.000
181	A	301	ALA	0	-0.029	0.004	76.298	-0.076	-0.076	0.000	0.000	0.000	0.000
182	A	302	ASP	-1	-0.775	-0.860	76.266	4.148	4.148	0.000	0.000	0.000	0.000
183	A	303	GLU	-1	-0.842	-0.886	78.306	3.927	3.927	0.000	0.000	0.000	0.000
184	A	304	SER	0	0.015	0.000	80.732	-0.058	-0.058	0.000	0.000	0.000	0.000
185	A	305	PHE	0	0.016	-0.009	79.142	-0.063	-0.063	0.000	0.000	0.000	0.000
186	A	306	THR	0	-0.051	-0.049	81.364	-0.061	-0.061	0.000	0.000	0.000	0.000
187	A	307	LYS	1	0.756	0.875	83.971	-3.744	-3.744	0.000	0.000	0.000	0.000
188	A	308	ALA	0	0.011	-0.003	86.191	-0.056	-0.056	0.000	0.000	0.000	0.000
189	A	309	ALA	0	0.014	0.003	86.155	-0.049	-0.049	0.000	0.000	0.000	0.000
190	A	310	ARG	1	0.865	0.941	87.879	-3.679	-3.679	0.000	0.000	0.000	0.000
191	A	311	LEU	0	0.027	0.016	90.182	-0.043	-0.043	0.000	0.000	0.000	0.000
192	A	312	PHE	0	0.012	-0.003	89.663	-0.050	-0.050	0.000	0.000	0.000	0.000
193	A	313	GLU	-1	-0.875	-0.942	91.587	3.509	3.509	0.000	0.000	0.000	0.000
194	A	314	GLU	-1	-0.918	-0.970	93.172	3.451	3.451	0.000	0.000	0.000	0.000
195	A	315	GLN	0	-0.040	-0.022	95.359	-0.016	-0.016	0.000	0.000	0.000	0.000
196	A	316	LEU	0	-0.004	0.002	95.060	-0.044	-0.044	0.000	0.000	0.000	0.000
197	A	317	ASP	-1	-0.875	-0.938	97.934	3.222	3.222	0.000	0.000	0.000	0.000
198	A	318	LYS	1	0.806	0.910	100.243	-3.160	-3.160	0.000	0.000	0.000	0.000
199	A	319	ASN	0	-0.103	-0.061	101.371	-0.076	-0.076	0.000	0.000	0.000	0.000
200	A	320	ASN	0	0.022	0.007	100.846	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	321	GLU	-1	-0.867	-0.924	100.753	3.249	3.249	0.000	0.000	0.000	0.000
202	A	322	ASP	-1	-0.865	-0.921	99.069	3.268	3.268	0.000	0.000	0.000	0.000
203	A	323	GLU	-1	-0.942	-0.960	98.188	3.278	3.278	0.000	0.000	0.000	0.000
204	A	324	LYS	1	0.862	0.923	95.812	-3.302	-3.302	0.000	0.000	0.000	0.000
205	A	325	LEU	0	-0.022	-0.019	94.693	0.044	0.044	0.000	0.000	0.000	0.000
206	A	326	LYS	1	0.877	0.936	94.108	-3.273	-3.273	0.000	0.000	0.000	0.000
207	A	327	GLU	-1	-0.872	-0.942	90.798	3.608	3.608	0.000	0.000	0.000	0.000
208	A	328	LYS	1	0.788	0.889	90.299	-3.427	-3.427	0.000	0.000	0.000	0.000
209	A	329	LEU	0	0.030	0.016	89.358	0.056	0.056	0.000	0.000	0.000	0.000
210	A	330	ALA	0	0.026	0.017	88.670	0.050	0.050	0.000	0.000	0.000	0.000
211	A	331	ILE	0	-0.015	-0.024	85.573	0.061	0.061	0.000	0.000	0.000	0.000
212	A	332	SER	0	0.010	0.023	84.489	0.063	0.063	0.000	0.000	0.000	0.000
213	A	333	LEU	0	-0.012	-0.003	84.064	0.056	0.056	0.000	0.000	0.000	0.000
214	A	334	GLU	-1	-0.854	-0.922	80.730	4.062	4.062	0.000	0.000	0.000	0.000
215	A	335	HIS	1	0.860	0.930	78.744	-3.966	-3.966	0.000	0.000	0.000	0.000
216	A	336	THR	0	0.004	-0.021	79.316	0.048	0.048	0.000	0.000	0.000	0.000
217	A	337	GLY	0	0.018	0.012	79.627	0.044	0.044	0.000	0.000	0.000	0.000
218	A	338	ILE	0	-0.033	-0.009	74.611	0.054	0.054	0.000	0.000	0.000	0.000
219	A	339	PHE	0	0.043	0.018	74.087	0.074	0.074	0.000	0.000	0.000	0.000
220	A	340	LYS	1	0.735	0.872	75.293	-3.870	-3.870	0.000	0.000	0.000	0.000
221	A	341	PHE	0	-0.001	-0.002	71.493	0.035	0.035	0.000	0.000	0.000	0.000
222	A	342	LEU	0	-0.018	-0.004	69.758	0.062	0.062	0.000	0.000	0.000	0.000
223	A	343	LYS	1	0.746	0.879	70.647	-4.162	-4.162	0.000	0.000	0.000	0.000
224	A	344	ASN	0	-0.031	-0.032	71.642	0.117	0.117	0.000	0.000	0.000	0.000
225	A	345	ASP	-1	-0.836	-0.906	73.783	4.201	4.201	0.000	0.000	0.000	0.000
226	A	346	PRO	0	0.030	-0.006	74.120	-0.050	-0.050	0.000	0.000	0.000	0.000
227	A	347	LEU	0	-0.041	-0.001	77.029	-0.053	-0.053	0.000	0.000	0.000	0.000
228	A	348	GLY	0	0.056	0.019	80.022	-0.049	-0.049	0.000	0.000	0.000	0.000
229	A	349	ALA	0	-0.004	-0.010	77.709	-0.029	-0.029	0.000	0.000	0.000	0.000
230	A	350	HIS	0	-0.002	-0.014	79.830	-0.071	-0.071	0.000	0.000	0.000	0.000
231	A	351	GLU	-1	-0.845	-0.926	82.004	3.784	3.784	0.000	0.000	0.000	0.000
232	A	352	ASP	-1	-0.818	-0.874	82.784	3.833	3.833	0.000	0.000	0.000	0.000
233	A	353	ILE	0	0.012	0.002	80.487	-0.039	-0.039	0.000	0.000	0.000	0.000
234	A	354	LYS	1	0.788	0.878	83.750	-3.667	-3.667	0.000	0.000	0.000	0.000
235	A	355	LYS	1	0.924	0.970	86.066	-3.710	-3.710	0.000	0.000	0.000	0.000
236	A	356	ALA	0	0.015	0.008	85.749	-0.039	-0.039	0.000	0.000	0.000	0.000
237	A	357	ILE	0	-0.038	-0.022	83.831	-0.026	-0.026	0.000	0.000	0.000	0.000
238	A	358	GLU	-1	-0.865	-0.921	88.140	3.557	3.557	0.000	0.000	0.000	0.000
239	A	359	LEU	0	-0.044	0.008	90.613	-0.050	-0.050	0.000	0.000	0.000	0.000
240	A	360	PHE	0	-0.009	-0.028	89.706	-0.033	-0.033	0.000	0.000	0.000	0.000
241	A	361	PRO	0	-0.049	-0.003	88.085	0.048	0.048	0.000	0.000	0.000	0.000
242	A	362	ARG	1	0.837	0.875	83.347	-3.815	-3.815	0.000	0.000	0.000	0.000
243	A	363	VAL	0	0.020	0.012	79.824	0.023	0.023	0.000	0.000	0.000	0.000
244	A	364	ASN	0	-0.054	-0.029	79.212	0.058	0.058	0.000	0.000	0.000	0.000
245	A	365	SER	0	0.067	0.014	79.464	0.058	0.058	0.000	0.000	0.000	0.000
246	A	366	TYR	0	0.013	0.012	81.101	0.010	0.010	0.000	0.000	0.000	0.000
247	A	367	ILE	0	-0.030	-0.007	74.914	0.035	0.035	0.000	0.000	0.000	0.000
248	A	368	TYR	0	0.034	0.002	74.389	0.078	0.078	0.000	0.000	0.000	0.000
249	A	369	MET	0	0.013	0.018	77.084	0.037	0.037	0.000	0.000	0.000	0.000
250	A	370	ALA	0	-0.046	-0.037	76.207	0.015	0.015	0.000	0.000	0.000	0.000
251	A	371	LEU	0	-0.020	-0.005	70.950	0.048	0.048	0.000	0.000	0.000	0.000
252	A	372	ILE	0	-0.006	-0.002	73.623	0.031	0.031	0.000	0.000	0.000	0.000
253	A	373	MET	0	-0.045	-0.022	75.787	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	374	ALA	0	-0.039	-0.016	71.979	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	375	ASP	-1	-0.857	-0.884	71.027	4.583	4.583	0.000	0.000	0.000	0.000
256	A	376	ARG	1	0.825	0.863	68.282	-4.539	-4.539	0.000	0.000	0.000	0.000
257	A	377	ASN	0	-0.074	-0.030	72.928	-0.090	-0.090	0.000	0.000	0.000	0.000
258	A	378	ASP	-1	-0.869	-0.918	72.996	4.335	4.335	0.000	0.000	0.000	0.000
259	A	379	SER	0	0.038	-0.006	75.036	-0.092	-0.092	0.000	0.000	0.000	0.000
260	A	380	THR	0	-0.015	-0.004	76.887	0.018	0.018	0.000	0.000	0.000	0.000
261	A	381	GLU	-1	-0.788	-0.879	77.843	3.848	3.848	0.000	0.000	0.000	0.000
262	A	382	TYR	0	0.031	0.016	72.258	-0.012	-0.012	0.000	0.000	0.000	0.000
263	A	383	TYR	0	-0.053	-0.040	72.897	-0.011	-0.011	0.000	0.000	0.000	0.000
264	A	384	ASN	0	-0.056	-0.031	77.221	-0.042	-0.042	0.000	0.000	0.000	0.000
265	A	385	TYR	0	0.015	-0.006	79.518	-0.037	-0.037	0.000	0.000	0.000	0.000
266	A	386	PHE	0	0.064	0.021	73.858	-0.019	-0.019	0.000	0.000	0.000	0.000
267	A	387	ASP	-1	-0.822	-0.893	79.049	3.810	3.810	0.000	0.000	0.000	0.000
268	A	388	LYS	1	0.805	0.901	81.978	-3.855	-3.855	0.000	0.000	0.000	0.000
269	A	389	ALA	0	0.031	0.021	80.306	-0.033	-0.033	0.000	0.000	0.000	0.000
270	A	390	LEU	0	-0.064	-0.030	78.763	-0.020	-0.020	0.000	0.000	0.000	0.000
271	A	391	LYS	1	0.794	0.880	82.568	-3.775	-3.775	0.000	0.000	0.000	0.000
272	A	392	LEU	0	-0.030	0.014	85.082	-0.050	-0.050	0.000	0.000	0.000	0.000
273	A	393	ASP	-1	-0.772	-0.884	81.977	3.918	3.918	0.000	0.000	0.000	0.000
274	A	394	SER	0	0.005	-0.006	81.612	0.046	0.046	0.000	0.000	0.000	0.000
275	A	395	ASN	0	-0.054	-0.041	79.360	0.067	0.067	0.000	0.000	0.000	0.000
276	A	396	ASN	0	0.018	0.021	77.606	0.100	0.100	0.000	0.000	0.000	0.000
277	A	397	SER	0	0.042	0.009	72.504	0.023	0.023	0.000	0.000	0.000	0.000
278	A	398	SER	0	0.018	0.000	73.032	0.044	0.044	0.000	0.000	0.000	0.000
279	A	399	VAL	0	0.021	0.002	73.675	0.037	0.037	0.000	0.000	0.000	0.000
280	A	400	TYR	0	-0.032	-0.017	73.079	0.020	0.020	0.000	0.000	0.000	0.000
281	A	401	TYR	0	0.015	0.000	64.668	0.030	0.030	0.000	0.000	0.000	0.000
282	A	402	HIS	1	0.906	0.943	69.441	-4.477	-4.477	0.000	0.000	0.000	0.000
283	A	403	ARG	1	0.803	0.883	70.793	-4.263	-4.263	0.000	0.000	0.000	0.000
284	A	404	GLY	0	0.062	0.032	68.782	0.021	0.021	0.000	0.000	0.000	0.000
285	A	405	GLN	0	-0.016	-0.027	64.949	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	406	MET	0	-0.021	-0.002	66.749	0.057	0.057	0.000	0.000	0.000	0.000
287	A	407	ASN	0	-0.004	-0.010	68.262	-0.016	-0.016	0.000	0.000	0.000	0.000
288	A	408	PHE	0	0.008	0.007	58.937	0.044	0.044	0.000	0.000	0.000	0.000
289	A	409	ILE	0	0.000	-0.005	63.217	0.074	0.074	0.000	0.000	0.000	0.000
290	A	410	LEU	0	-0.066	-0.019	64.349	0.018	0.018	0.000	0.000	0.000	0.000
291	A	411	GLN	0	-0.022	-0.011	59.843	-0.067	-0.067	0.000	0.000	0.000	0.000
292	A	412	ASN	0	-0.013	0.011	63.025	0.069	0.069	0.000	0.000	0.000	0.000
293	A	413	TYR	0	0.028	-0.012	57.805	-0.063	-0.063	0.000	0.000	0.000	0.000
294	A	414	ASP	-1	-0.868	-0.920	62.950	4.787	4.787	0.000	0.000	0.000	0.000
295	A	415	GLN	0	-0.020	-0.023	65.120	-0.031	-0.031	0.000	0.000	0.000	0.000
296	A	416	ALA	0	-0.045	-0.010	64.612	-0.044	-0.044	0.000	0.000	0.000	0.000
297	A	417	GLY	0	0.051	0.019	64.422	-0.020	-0.020	0.000	0.000	0.000	0.000
298	A	418	LYS	1	0.955	0.986	65.128	-4.461	-4.461	0.000	0.000	0.000	0.000
299	A	419	ASP	-1	-0.783	-0.864	68.463	4.341	4.341	0.000	0.000	0.000	0.000
300	A	420	PHE	0	-0.035	-0.019	63.736	-0.043	-0.043	0.000	0.000	0.000	0.000
301	A	421	ASP	-1	-0.818	-0.905	66.617	4.830	4.830	0.000	0.000	0.000	0.000
302	A	422	LYS	1	0.849	0.934	68.618	-4.239	-4.239	0.000	0.000	0.000	0.000
303	A	423	ALA	0	-0.009	-0.014	69.718	-0.056	-0.056	0.000	0.000	0.000	0.000
304	A	424	LYS	1	0.835	0.926	65.632	-4.818	-4.818	0.000	0.000	0.000	0.000
305	A	425	GLU	-1	-0.892	-0.945	69.666	4.567	4.567	0.000	0.000	0.000	0.000
306	A	426	LEU	0	-0.120	-0.054	72.607	-0.078	-0.078	0.000	0.000	0.000	0.000
307	A	427	ASP	-1	-0.910	-0.961	72.409	4.417	4.417	0.000	0.000	0.000	0.000
308	A	428	PRO	0	-0.032	0.006	69.822	0.067	0.067	0.000	0.000	0.000	0.000
309	A	429	GLU	-1	-0.861	-0.931	68.603	4.721	4.721	0.000	0.000	0.000	0.000
310	A	430	ASN	0	-0.046	-0.021	68.374	0.145	0.145	0.000	0.000	0.000	0.000
311	A	431	ILE	0	0.065	0.028	61.414	0.032	0.032	0.000	0.000	0.000	0.000
312	A	432	PHE	0	0.011	0.005	63.214	0.082	0.082	0.000	0.000	0.000	0.000
313	A	433	PRO	0	-0.021	-0.025	64.153	0.064	0.064	0.000	0.000	0.000	0.000
314	A	434	TYR	0	-0.040	-0.020	62.185	0.054	0.054	0.000	0.000	0.000	0.000
315	A	435	ILE	0	0.000	-0.003	58.885	0.085	0.085	0.000	0.000	0.000	0.000
316	A	436	GLN	0	-0.023	0.017	59.422	0.021	0.021	0.000	0.000	0.000	0.000
317	A	437	LEU	0	0.022	0.000	60.517	0.053	0.053	0.000	0.000	0.000	0.000
318	A	438	ALA	0	-0.036	-0.018	57.266	0.068	0.068	0.000	0.000	0.000	0.000
319	A	439	CYS	0	-0.008	0.013	52.081	0.115	0.115	0.000	0.000	0.000	0.000
320	A	440	LEU	0	-0.025	0.014	55.857	0.049	0.049	0.000	0.000	0.000	0.000
321	A	441	ALA	0	0.064	0.027	55.236	0.034	0.034	0.000	0.000	0.000	0.000
322	A	442	TYR	0	-0.043	-0.044	48.092	0.139	0.139	0.000	0.000	0.000	0.000
323	A	443	ARG	1	0.793	0.887	52.178	-5.855	-5.855	0.000	0.000	0.000	0.000
324	A	444	GLU	-1	-0.884	-0.950	55.004	5.363	5.363	0.000	0.000	0.000	0.000
325	A	445	ASN	0	-0.105	-0.053	47.560	0.101	0.101	0.000	0.000	0.000	0.000
326	A	446	LYS	1	0.813	0.895	50.086	-5.897	-5.897	0.000	0.000	0.000	0.000
327	A	447	PHE	0	0.001	-0.003	46.155	-0.077	-0.077	0.000	0.000	0.000	0.000
328	A	448	ASP	-1	-0.825	-0.910	48.586	6.375	6.375	0.000	0.000	0.000	0.000
329	A	449	ASP	-1	-0.815	-0.888	50.171	5.820	5.820	0.000	0.000	0.000	0.000
330	A	451	GLU	-1	-0.923	-0.952	46.662	6.812	6.812	0.000	0.000	0.000	0.000
331	A	452	THR	0	-0.060	-0.056	51.065	-0.067	-0.067	0.000	0.000	0.000	0.000
332	A	453	LEU	0	0.010	0.016	53.259	-0.073	-0.073	0.000	0.000	0.000	0.000
333	A	454	PHE	0	0.058	0.005	53.084	-0.101	-0.101	0.000	0.000	0.000	0.000
334	A	455	SER	0	-0.049	-0.014	52.295	-0.051	-0.051	0.000	0.000	0.000	0.000
335	A	456	GLU	-1	-0.866	-0.913	54.276	5.182	5.182	0.000	0.000	0.000	0.000
336	A	457	ALA	0	0.079	0.030	57.838	-0.069	-0.069	0.000	0.000	0.000	0.000
337	A	458	LYS	1	0.889	0.955	52.557	-6.109	-6.109	0.000	0.000	0.000	0.000
338	A	459	ARG	1	0.879	0.924	56.164	-5.402	-5.402	0.000	0.000	0.000	0.000
339	A	460	LYS	1	0.786	0.902	58.315	-5.168	-5.168	0.000	0.000	0.000	0.000
340	A	461	PHE	0	0.043	0.017	60.886	-0.069	-0.069	0.000	0.000	0.000	0.000
341	A	462	PRO	0	-0.049	-0.020	58.631	0.055	0.055	0.000	0.000	0.000	0.000
342	A	463	GLU	-1	-0.892	-0.951	58.782	5.280	5.280	0.000	0.000	0.000	0.000
343	A	464	ALA	0	0.026	0.023	60.898	-0.026	-0.026	0.000	0.000	0.000	0.000
344	A	465	PRO	0	0.004	0.005	57.731	0.100	0.100	0.000	0.000	0.000	0.000
345	A	466	GLU	-1	-0.856	-0.948	57.072	5.345	5.345	0.000	0.000	0.000	0.000
346	A	467	VAL	0	-0.002	0.007	55.649	0.083	0.083	0.000	0.000	0.000	0.000
347	A	468	PRO	0	-0.025	-0.014	53.101	0.105	0.105	0.000	0.000	0.000	0.000
348	A	469	ASN	0	0.043	0.021	52.556	0.171	0.171	0.000	0.000	0.000	0.000
349	A	470	PHE	0	-0.006	-0.015	53.144	0.071	0.071	0.000	0.000	0.000	0.000
350	A	471	PHE	0	0.010	0.004	49.216	0.061	0.061	0.000	0.000	0.000	0.000
351	A	472	ALA	0	-0.004	0.000	48.964	0.143	0.143	0.000	0.000	0.000	0.000
352	A	473	GLU	-1	-0.911	-0.961	48.561	6.034	6.034	0.000	0.000	0.000	0.000
353	A	474	ILE	0	0.014	-0.002	49.583	0.093	0.093	0.000	0.000	0.000	0.000
354	A	475	LEU	0	0.011	0.011	45.289	0.117	0.117	0.000	0.000	0.000	0.000
355	A	476	THR	0	-0.005	0.000	45.057	0.248	0.248	0.000	0.000	0.000	0.000
356	A	477	ASP	-1	-0.825	-0.855	45.325	6.544	6.544	0.000	0.000	0.000	0.000
357	A	478	LYS	1	0.876	0.936	43.824	-6.815	-6.815	0.000	0.000	0.000	0.000
358	A	479	ASN	0	-0.032	-0.015	40.691	0.319	0.319	0.000	0.000	0.000	0.000
359	A	480	ASP	-1	-0.878	-0.951	40.306	7.902	7.902	0.000	0.000	0.000	0.000
360	A	481	PHE	0	0.003	-0.016	39.224	-0.081	-0.081	0.000	0.000	0.000	0.000
361	A	482	ASP	-1	-0.801	-0.897	38.261	8.074	8.074	0.000	0.000	0.000	0.000
362	A	483	LYN	0	0.033	0.018	40.353	-0.072	-0.072	0.000	0.000	0.000	0.000
363	A	484	ALA	0	0.016	0.011	43.717	-0.170	-0.170	0.000	0.000	0.000	0.000
364	A	485	LEU	0	-0.007	-0.002	41.185	-0.158	-0.158	0.000	0.000	0.000	0.000
365	A	486	LYS	1	0.803	0.891	39.958	-8.048	-8.048	0.000	0.000	0.000	0.000
366	A	487	GLN	0	-0.006	0.005	45.981	-0.192	-0.192	0.000	0.000	0.000	0.000
367	A	488	TYR	0	0.060	0.020	47.692	-0.108	-0.108	0.000	0.000	0.000	0.000
368	A	489	ASP	-1	-0.876	-0.927	47.462	6.734	6.734	0.000	0.000	0.000	0.000
369	A	490	LEU	0	-0.010	-0.006	49.592	-0.118	-0.118	0.000	0.000	0.000	0.000
370	A	491	ALA	0	0.001	0.003	51.926	-0.138	-0.138	0.000	0.000	0.000	0.000
371	A	492	ILE	0	-0.019	-0.012	50.660	-0.124	-0.124	0.000	0.000	0.000	0.000
372	A	493	GLU	-1	-0.993	-0.992	52.899	5.900	5.900	0.000	0.000	0.000	0.000
373	A	494	LEU	0	0.000	-0.017	54.850	-0.105	-0.105	0.000	0.000	0.000	0.000
374	A	495	GLU	-1	-0.864	-0.932	57.530	5.187	5.187	0.000	0.000	0.000	0.000
375	A	496	ASN	0	-0.068	-0.041	56.310	-0.099	-0.099	0.000	0.000	0.000	0.000
376	A	497	LYS	1	0.819	0.930	58.666	-5.520	-5.520	0.000	0.000	0.000	0.000
377	A	498	LEU	0	-0.057	-0.022	60.680	-0.093	-0.093	0.000	0.000	0.000	0.000
378	A	499	ASP	-1	-0.945	-0.965	64.058	4.800	4.800	0.000	0.000	0.000	0.000
379	A	500	GLY	0	-0.020	-0.008	65.713	-0.078	-0.078	0.000	0.000	0.000	0.000
380	A	501	ILE	0	-0.026	-0.041	63.187	-0.010	-0.010	0.000	0.000	0.000	0.000
381	A	502	TYR	0	0.025	0.016	62.753	-0.047	-0.047	0.000	0.000	0.000	0.000
382	A	503	VAL	0	0.000	-0.002	58.006	0.089	0.089	0.000	0.000	0.000	0.000
383	A	504	GLY	0	0.042	0.015	59.123	0.073	0.073	0.000	0.000	0.000	0.000
384	A	505	ILE	0	-0.023	-0.012	57.169	0.106	0.106	0.000	0.000	0.000	0.000
385	A	506	ALA	0	-0.007	0.010	55.947	0.114	0.114	0.000	0.000	0.000	0.000
386	A	507	PRO	0	0.058	0.021	53.038	0.141	0.141	0.000	0.000	0.000	0.000
387	A	508	LEU	0	-0.046	-0.006	51.551	0.156	0.156	0.000	0.000	0.000	0.000
388	A	509	VAL	0	0.054	0.015	50.931	0.141	0.141	0.000	0.000	0.000	0.000
389	A	510	GLY	0	0.014	0.031	50.407	0.117	0.117	0.000	0.000	0.000	0.000
390	A	511	LYS	1	0.831	0.904	45.423	-6.875	-6.875	0.000	0.000	0.000	0.000
391	A	512	ALA	0	0.033	0.008	46.165	0.183	0.183	0.000	0.000	0.000	0.000
392	A	513	THR	0	-0.033	-0.016	46.087	0.127	0.127	0.000	0.000	0.000	0.000
393	A	514	LEU	0	-0.061	-0.038	43.179	0.163	0.163	0.000	0.000	0.000	0.000
394	A	515	LEU	0	-0.033	0.006	41.661	0.218	0.218	0.000	0.000	0.000	0.000
395	A	516	THR	0	0.006	-0.012	41.104	0.198	0.198	0.000	0.000	0.000	0.000
396	A	517	ARG	1	0.740	0.878	41.515	-7.247	-7.247	0.000	0.000	0.000	0.000
397	A	518	ASN	0	-0.023	-0.030	34.713	0.255	0.255	0.000	0.000	0.000	0.000
398	A	519	PRO	0	0.042	0.047	36.970	0.021	0.021	0.000	0.000	0.000	0.000
399	A	520	THR	0	-0.028	-0.034	34.958	0.422	0.422	0.000	0.000	0.000	0.000
400	A	521	VAL	0	0.005	-0.001	35.209	-0.203	-0.203	0.000	0.000	0.000	0.000
401	A	522	GLU	-1	-0.830	-0.896	34.807	9.174	9.174	0.000	0.000	0.000	0.000
402	A	523	ASN	0	-0.024	-0.021	38.454	-0.371	-0.371	0.000	0.000	0.000	0.000
403	A	524	PHE	0	0.095	0.025	39.985	-0.176	-0.176	0.000	0.000	0.000	0.000
404	A	525	ILE	0	0.014	0.020	42.376	-0.219	-0.219	0.000	0.000	0.000	0.000
405	A	526	GLU	-1	-0.870	-0.934	43.241	7.191	7.191	0.000	0.000	0.000	0.000
406	A	527	ALA	0	0.015	0.001	44.663	-0.191	-0.191	0.000	0.000	0.000	0.000
407	A	528	THR	0	0.018	-0.012	46.464	-0.166	-0.166	0.000	0.000	0.000	0.000
408	A	529	ASN	0	-0.054	-0.027	47.641	-0.279	-0.279	0.000	0.000	0.000	0.000
409	A	530	LEU	0	-0.071	-0.029	47.479	-0.176	-0.176	0.000	0.000	0.000	0.000
410	A	531	LEU	0	0.018	0.014	49.209	-0.161	-0.161	0.000	0.000	0.000	0.000
411	A	532	GLU	-1	-0.815	-0.899	51.594	6.136	6.136	0.000	0.000	0.000	0.000
412	A	533	LYS	1	0.914	0.968	53.194	-6.220	-6.220	0.000	0.000	0.000	0.000
413	A	534	ALA	0	0.028	0.012	54.965	-0.137	-0.137	0.000	0.000	0.000	0.000
414	A	535	SER	0	-0.009	-0.019	56.572	-0.117	-0.117	0.000	0.000	0.000	0.000
415	A	536	LYS	1	0.882	0.939	58.524	-5.390	-5.390	0.000	0.000	0.000	0.000
416	A	537	LEU	0	-0.022	-0.008	58.834	-0.091	-0.091	0.000	0.000	0.000	0.000
417	A	538	ASP	-1	-0.750	-0.882	60.878	5.061	5.061	0.000	0.000	0.000	0.000
418	A	539	PRO	0	-0.012	-0.010	61.624	0.049	0.049	0.000	0.000	0.000	0.000
419	A	540	ARG	1	0.883	0.961	63.266	-4.855	-4.855	0.000	0.000	0.000	0.000
420	A	541	SER	0	-0.032	-0.022	58.999	0.003	0.003	0.000	0.000	0.000	0.000
421	A	542	GLU	-1	-0.830	-0.931	58.442	5.546	5.546	0.000	0.000	0.000	0.000
422	A	543	GLN	0	0.003	-0.007	52.708	0.108	0.108	0.000	0.000	0.000	0.000
423	A	544	ALA	0	0.011	0.010	54.239	0.127	0.127	0.000	0.000	0.000	0.000
424	A	545	LYS	1	0.821	0.922	54.218	-5.291	-5.291	0.000	0.000	0.000	0.000
425	A	546	ILE	0	0.067	0.026	53.536	0.077	0.077	0.000	0.000	0.000	0.000
426	A	547	GLY	0	-0.011	0.005	50.576	0.126	0.126	0.000	0.000	0.000	0.000
427	A	548	LEU	0	-0.009	-0.019	50.128	0.126	0.126	0.000	0.000	0.000	0.000
428	A	549	ALA	0	0.012	0.015	51.283	0.084	0.084	0.000	0.000	0.000	0.000
429	A	550	GLN	0	-0.022	-0.024	47.091	0.185	0.185	0.000	0.000	0.000	0.000
430	A	551	MET	0	-0.078	-0.027	44.705	0.240	0.240	0.000	0.000	0.000	0.000
431	A	552	LYS	1	0.889	0.939	46.890	-6.150	-6.150	0.000	0.000	0.000	0.000
432	A	553	LEU	0	-0.040	-0.014	46.785	0.017	0.017	0.000	0.000	0.000	0.000
433	A	554	GLN	0	-0.026	-0.005	40.638	0.054	0.054	0.000	0.000	0.000	0.000
434	A	555	GLN	0	-0.054	-0.045	43.623	0.040	0.040	0.000	0.000	0.000	0.000
435	A	556	GLU	-1	-0.816	-0.883	42.832	7.353	7.353	0.000	0.000	0.000	0.000
436	A	557	ASP	-1	-0.866	-0.908	46.520	6.548	6.548	0.000	0.000	0.000	0.000
437	A	558	ILE	0	-0.041	-0.058	48.953	-0.125	-0.125	0.000	0.000	0.000	0.000
438	A	559	ASP	-1	-0.823	-0.888	51.431	5.569	5.569	0.000	0.000	0.000	0.000
439	A	560	GLU	-1	-0.869	-0.929	53.085	5.970	5.970	0.000	0.000	0.000	0.000
440	A	561	ALA	0	-0.025	-0.007	51.361	-0.074	-0.074	0.000	0.000	0.000	0.000
441	A	562	ILE	0	-0.022	-0.009	53.430	-0.076	-0.076	0.000	0.000	0.000	0.000
442	A	563	THR	0	-0.020	-0.005	56.381	-0.120	-0.120	0.000	0.000	0.000	0.000
443	A	564	LEU	0	0.003	0.006	54.070	-0.088	-0.088	0.000	0.000	0.000	0.000
444	A	565	PHE	0	0.013	0.001	51.174	-0.027	-0.027	0.000	0.000	0.000	0.000
445	A	566	GLU	-1	-0.814	-0.894	57.146	5.222	5.222	0.000	0.000	0.000	0.000
446	A	567	GLU	-1	-0.845	-0.922	60.322	5.240	5.240	0.000	0.000	0.000	0.000
447	A	568	SER	0	-0.053	-0.047	57.612	-0.032	-0.032	0.000	0.000	0.000	0.000
448	A	569	ALA	0	0.021	0.012	59.875	-0.038	-0.038	0.000	0.000	0.000	0.000
449	A	570	ASP	-1	-0.917	-0.948	61.835	4.805	4.805	0.000	0.000	0.000	0.000
450	A	571	LEU	0	-0.105	-0.061	61.032	-0.070	-0.070	0.000	0.000	0.000	0.000
451	A	572	ALA	0	-0.035	0.005	60.846	-0.034	-0.034	0.000	0.000	0.000	0.000
452	A	573	ARG	1	0.809	0.903	62.588	-4.879	-4.879	0.000	0.000	0.000	0.000
453	A	574	THR	0	-0.004	-0.010	63.234	-0.126	-0.126	0.000	0.000	0.000	0.000
454	A	575	MET	0	-0.006	-0.009	63.667	0.038	0.038	0.000	0.000	0.000	0.000
455	A	576	GLU	-1	-0.880	-0.946	59.945	5.142	5.142	0.000	0.000	0.000	0.000
456	A	577	GLU	-1	-0.771	-0.858	58.709	5.397	5.397	0.000	0.000	0.000	0.000
457	A	578	LYS	1	0.848	0.911	59.375	-4.885	-4.885	0.000	0.000	0.000	0.000
458	A	579	LEU	0	-0.025	0.000	58.292	0.040	0.040	0.000	0.000	0.000	0.000
459	A	580	GLN	0	-0.026	-0.025	52.788	0.004	0.004	0.000	0.000	0.000	0.000
460	A	581	ALA	0	0.020	0.008	55.743	0.108	0.108	0.000	0.000	0.000	0.000
461	A	582	ILE	0	0.052	0.017	56.869	0.058	0.058	0.000	0.000	0.000	0.000
462	A	583	THR	0	-0.086	-0.045	54.856	0.072	0.072	0.000	0.000	0.000	0.000
463	A	584	PHE	0	0.011	0.007	49.152	0.103	0.103	0.000	0.000	0.000	0.000
464	A	585	ALA	0	0.036	0.028	53.800	0.063	0.063	0.000	0.000	0.000	0.000
465	A	586	GLU	-1	-0.869	-0.934	56.445	5.376	5.376	0.000	0.000	0.000	0.000
466	A	587	ALA	0	0.001	0.009	51.329	0.019	0.019	0.000	0.000	0.000	0.000
467	A	588	ALA	0	0.008	0.000	52.056	0.083	0.083	0.000	0.000	0.000	0.000
468	A	589	LYS	1	0.802	0.878	53.066	-5.331	-5.331	0.000	0.000	0.000	0.000
469	A	590	VAL	0	-0.058	-0.027	52.831	-0.030	-0.030	0.000	0.000	0.000	0.000
470	A	591	GLN	0	0.020	0.006	47.189	0.042	0.042	0.000	0.000	0.000	0.000
471	A	592	GLN	0	-0.019	-0.036	51.578	0.147	0.147	0.000	0.000	0.000	0.000
472	A	593	ARG	1	0.895	0.948	53.710	-5.461	-5.461	0.000	0.000	0.000	0.000
473	A	594	ILE	0	-0.043	-0.026	50.092	-0.046	-0.046	0.000	0.000	0.000	0.000
474	A	595	ARG	1	0.818	0.899	46.220	-6.789	-6.789	0.000	0.000	0.000	0.000
475	A	596	SER	0	-0.004	-0.015	51.502	-0.061	-0.061	0.000	0.000	0.000	0.000
476	A	597	ASP	-1	-0.829	-0.919	53.082	6.002	6.002	0.000	0.000	0.000	0.000
477	A	598	PRO	0	-0.004	-0.016	50.652	0.101	0.101	0.000	0.000	0.000	0.000
478	A	599	VAL	0	-0.056	-0.014	49.905	0.137	0.137	0.000	0.000	0.000	0.000
479	A	600	LEU	0	-0.024	-0.013	48.997	0.094	0.094	0.000	0.000	0.000	0.000
480	A	601	ALA	0	0.053	0.035	48.384	0.171	0.171	0.000	0.000	0.000	0.000
481	A	602	LYS	1	0.764	0.865	42.662	-7.364	-7.364	0.000	0.000	0.000	0.000
482	A	603	LYS	1	0.922	0.955	44.415	-6.545	-6.545	0.000	0.000	0.000	0.000
483	A	604	ILE	0	0.044	0.032	43.343	0.154	0.154	0.000	0.000	0.000	0.000
484	A	605	GLN	0	-0.050	-0.025	42.538	-0.030	-0.030	0.000	0.000	0.000	0.000
485	A	606	GLU	-1	-0.862	-0.896	39.613	7.903	7.903	0.000	0.000	0.000	0.000
486	A	607	THR	0	-0.067	-0.029	35.033	0.472	0.472	0.000	0.000	0.000	0.000

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