FMO DATABASE

FMODB ID: YNZ12

Calculation Name: 4WVM-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WVM

Chain ID: B

ChEMBL ID:

UniProt ID: Q98989

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	637
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-12799059.631677
FMO2-HF: Nuclear repulsion	12543888.325194
FMO2-HF: Total energy	-255171.306484
FMO2-MP2: Total energy	-255912.81394

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(B:4:ASP)

Summations of interaction energy for fragment #1(B:4:ASP)

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.
20.514	25.853	3.632	-3.936	-5.036	0.029

Interaction energy analysis for fragmet #1(B:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.954 / q_NPA : -0.991

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	B	6	LEU	0	-0.009	0.006	3.069	-4.359	-0.762	0.134	-1.713	-2.018	0.013
4	B	7	VAL	0	-0.015	-0.025	5.545	-4.538	-4.508	-0.001	-0.004	-0.025	0.000
5	B	8	VAL	0	-0.004	0.002	8.995	0.971	0.971	0.000	0.000	0.000	0.000
6	B	9	ALA	0	0.065	0.032	11.352	-1.517	-1.517	0.000	0.000	0.000	0.000
7	B	10	ALA	0	0.005	-0.004	15.045	0.198	0.198	0.000	0.000	0.000	0.000
8	B	11	LEU	0	0.017	0.005	17.054	-0.458	-0.458	0.000	0.000	0.000	0.000
9	B	12	GLY	0	0.083	0.043	19.794	-0.518	-0.518	0.000	0.000	0.000	0.000
10	B	13	ARG	1	0.815	0.913	14.116	-20.470	-20.470	0.000	0.000	0.000	0.000
11	B	14	PRO	0	-0.006	-0.013	20.388	0.373	0.373	0.000	0.000	0.000	0.000
12	B	15	PHE	0	0.060	0.016	14.579	0.661	0.661	0.000	0.000	0.000	0.000
13	B	16	THR	0	-0.015	-0.024	18.891	-0.921	-0.921	0.000	0.000	0.000	0.000
14	B	17	LEU	0	-0.016	-0.024	17.727	0.812	0.812	0.000	0.000	0.000	0.000
15	B	18	GLY	0	0.050	0.047	15.523	0.939	0.939	0.000	0.000	0.000	0.000
16	B	19	MET	0	-0.061	-0.006	14.944	-1.241	-1.241	0.000	0.000	0.000	0.000
17	B	20	DLE	0	0.021	0.011	13.176	1.566	1.566	0.000	0.000	0.000	0.000
18	B	21	TYR	0	0.036	0.008	9.903	-2.386	-2.386	0.000	0.000	0.000	0.000
19	B	22	ASP	-1	-0.717	-0.848	10.735	29.202	29.202	0.000	0.000	0.000	0.000
20	B	23	ALA	0	-0.013	0.008	7.268	-0.034	-0.034	0.000	0.000	0.000	0.000
21	B	24	ARG	1	0.807	0.897	9.133	-25.802	-25.802	0.000	0.000	0.000	0.000
22	B	25	ASN	0	-0.028	-0.021	11.363	-0.326	-0.326	0.000	0.000	0.000	0.000
23	B	26	ASP	-1	-0.855	-0.912	13.319	17.900	17.900	0.000	0.000	0.000	0.000
24	B	27	LYS	1	0.830	0.902	14.491	-15.309	-15.309	0.000	0.000	0.000	0.000
25	B	28	LEU	0	-0.005	0.007	16.014	-1.343	-1.343	0.000	0.000	0.000	0.000
26	B	29	ILE	0	0.007	0.006	18.238	-0.123	-0.123	0.000	0.000	0.000	0.000
27	B	46	GLU	-1	-0.764	-0.841	22.391	12.732	12.732	0.000	0.000	0.000	0.000
28	B	47	SER	0	-0.035	-0.017	20.996	-0.571	-0.571	0.000	0.000	0.000	0.000
29	B	48	SER	0	0.007	-0.003	23.087	0.184	0.184	0.000	0.000	0.000	0.000
30	B	49	GLN	0	-0.049	-0.044	20.429	0.724	0.724	0.000	0.000	0.000	0.000
31	B	50	PRO	0	0.006	0.021	23.845	0.170	0.170	0.000	0.000	0.000	0.000
32	B	51	SER	0	-0.015	-0.018	24.907	-0.128	-0.128	0.000	0.000	0.000	0.000
33	B	52	SER	0	-0.008	-0.009	26.912	-0.062	-0.062	0.000	0.000	0.000	0.000
34	B	53	ALA	0	0.020	0.019	27.379	-0.138	-0.138	0.000	0.000	0.000	0.000
35	B	54	PHE	0	-0.016	-0.008	29.410	-0.018	-0.018	0.000	0.000	0.000	0.000
36	B	55	GLU	-1	-0.893	-0.943	26.233	11.904	11.904	0.000	0.000	0.000	0.000
37	B	56	ILE	0	-0.032	-0.012	30.319	-0.137	-0.137	0.000	0.000	0.000	0.000
38	B	57	ILE	0	0.023	0.025	28.065	-0.098	-0.098	0.000	0.000	0.000	0.000
39	B	58	ALA	0	0.048	0.016	32.050	-0.170	-0.170	0.000	0.000	0.000	0.000
40	B	59	SER	0	-0.050	-0.030	30.647	-0.149	-0.149	0.000	0.000	0.000	0.000
41	B	60	ASP	-1	-0.750	-0.838	29.287	10.651	10.651	0.000	0.000	0.000	0.000
42	B	61	SER	0	-0.019	-0.026	26.858	0.247	0.247	0.000	0.000	0.000	0.000
43	B	62	THR	0	0.054	0.009	22.101	0.224	0.224	0.000	0.000	0.000	0.000
44	B	63	ASP	-1	-0.771	-0.854	21.641	15.262	15.262	0.000	0.000	0.000	0.000
45	B	64	ASP	-1	-0.789	-0.844	22.828	11.584	11.584	0.000	0.000	0.000	0.000
46	B	65	LYS	1	0.778	0.883	24.348	-10.848	-10.848	0.000	0.000	0.000	0.000
47	B	66	SER	0	-0.013	-0.038	19.040	0.518	0.518	0.000	0.000	0.000	0.000
48	B	67	SER	0	-0.058	-0.030	19.860	0.739	0.739	0.000	0.000	0.000	0.000
49	B	68	LEU	0	0.039	0.029	21.439	0.266	0.266	0.000	0.000	0.000	0.000
50	B	69	MET	0	-0.098	-0.011	20.276	0.006	0.006	0.000	0.000	0.000	0.000
51	B	70	ASP	-1	-0.861	-0.904	17.247	16.139	16.139	0.000	0.000	0.000	0.000
52	B	71	ILE	0	-0.037	-0.008	15.618	1.282	1.282	0.000	0.000	0.000	0.000
53	B	72	GLU	-1	-0.784	-0.889	10.136	23.650	23.650	0.000	0.000	0.000	0.000
54	B	73	ALA	0	-0.030	-0.030	12.980	-0.794	-0.794	0.000	0.000	0.000	0.000
55	B	74	SER	0	0.025	0.007	9.145	-1.835	-1.835	0.000	0.000	0.000	0.000
56	B	75	LEU	0	0.037	0.043	12.247	-1.090	-1.090	0.000	0.000	0.000	0.000
57	B	76	LYS	1	0.876	0.924	13.748	-17.517	-17.517	0.000	0.000	0.000	0.000
58	B	77	ALA	0	0.000	-0.008	15.561	-1.040	-1.040	0.000	0.000	0.000	0.000
59	B	78	SER	0	0.012	0.001	14.207	-0.392	-0.392	0.000	0.000	0.000	0.000
60	B	79	PHE	0	-0.035	-0.014	16.765	-0.701	-0.701	0.000	0.000	0.000	0.000
61	B	80	LEU	0	-0.016	-0.003	19.463	-0.790	-0.790	0.000	0.000	0.000	0.000
62	B	81	GLY	0	0.010	-0.005	19.996	-0.762	-0.762	0.000	0.000	0.000	0.000
63	B	82	GLY	0	-0.018	-0.005	21.274	-0.362	-0.362	0.000	0.000	0.000	0.000
64	B	83	LEU	0	-0.034	-0.013	16.706	-0.327	-0.327	0.000	0.000	0.000	0.000
65	B	84	VAL	0	-0.062	-0.023	16.484	0.428	0.428	0.000	0.000	0.000	0.000
66	B	85	GLU	-1	-0.856	-0.915	19.454	11.874	11.874	0.000	0.000	0.000	0.000
67	B	86	VAL	0	-0.028	-0.025	20.760	0.808	0.808	0.000	0.000	0.000	0.000
68	B	87	GLY	0	-0.017	-0.012	22.756	-0.551	-0.551	0.000	0.000	0.000	0.000
69	B	88	GLY	0	-0.017	-0.020	24.920	-0.314	-0.314	0.000	0.000	0.000	0.000
70	B	89	SER	0	0.043	0.017	25.458	0.366	0.366	0.000	0.000	0.000	0.000
71	B	90	ALA	0	0.038	-0.005	22.511	-0.153	-0.153	0.000	0.000	0.000	0.000
72	B	91	LYS	1	0.845	0.929	24.457	-11.589	-11.589	0.000	0.000	0.000	0.000
73	B	92	TYR	0	0.045	0.001	26.691	-0.248	-0.248	0.000	0.000	0.000	0.000
74	B	93	LEU	0	-0.038	-0.029	21.124	-0.189	-0.189	0.000	0.000	0.000	0.000
75	B	94	ASN	0	-0.011	-0.013	25.570	0.069	0.069	0.000	0.000	0.000	0.000
76	B	95	ASN	0	-0.041	0.000	28.146	-0.375	-0.375	0.000	0.000	0.000	0.000
77	B	96	GLN	0	0.018	0.010	29.257	0.062	0.062	0.000	0.000	0.000	0.000
78	B	97	LYS	1	0.849	0.933	32.216	-8.784	-8.784	0.000	0.000	0.000	0.000
79	B	98	LYS	1	0.867	0.954	35.160	-7.348	-7.348	0.000	0.000	0.000	0.000
80	B	99	PHE	0	0.025	-0.009	38.345	-0.067	-0.067	0.000	0.000	0.000	0.000
81	B	100	LYS	1	0.890	0.941	37.703	-8.045	-8.045	0.000	0.000	0.000	0.000
82	B	101	ASN	0	-0.015	-0.018	39.610	0.251	0.251	0.000	0.000	0.000	0.000
83	B	102	GLN	0	-0.029	-0.038	39.397	-0.088	-0.088	0.000	0.000	0.000	0.000
84	B	103	SER	0	0.014	-0.003	39.361	0.290	0.290	0.000	0.000	0.000	0.000
85	B	104	ARG	1	0.792	0.851	32.213	-9.488	-9.488	0.000	0.000	0.000	0.000
86	B	105	VAL	0	-0.014	-0.005	35.181	0.116	0.116	0.000	0.000	0.000	0.000
87	B	106	THR	0	-0.009	0.000	30.175	-0.251	-0.251	0.000	0.000	0.000	0.000
88	B	107	LEU	0	-0.016	0.003	32.353	0.116	0.116	0.000	0.000	0.000	0.000
89	B	108	GLN	0	-0.031	-0.030	24.535	0.014	0.014	0.000	0.000	0.000	0.000
90	B	109	TYR	0	-0.008	-0.010	30.136	-0.175	-0.175	0.000	0.000	0.000	0.000
91	B	110	LYS	1	0.811	0.868	21.707	-13.629	-13.629	0.000	0.000	0.000	0.000
92	B	111	ALA	0	0.002	0.003	26.591	-0.153	-0.153	0.000	0.000	0.000	0.000
93	B	112	THR	0	-0.004	-0.015	22.556	0.640	0.640	0.000	0.000	0.000	0.000
94	B	113	THR	0	0.036	0.007	24.612	-0.671	-0.671	0.000	0.000	0.000	0.000
95	B	114	SER	0	-0.109	-0.070	23.681	-0.270	-0.270	0.000	0.000	0.000	0.000
96	B	115	PHE	0	0.029	0.029	14.177	0.349	0.349	0.000	0.000	0.000	0.000
97	B	116	LYS	1	0.790	0.892	19.083	-13.797	-13.797	0.000	0.000	0.000	0.000
98	B	117	GLN	0	0.048	0.032	14.949	0.477	0.477	0.000	0.000	0.000	0.000
99	B	138	ALA	0	-0.024	-0.011	12.522	-0.811	-0.811	0.000	0.000	0.000	0.000
100	B	139	THR	0	-0.084	-0.062	6.525	0.092	0.092	0.000	0.000	0.000	0.000
101	B	140	HIS	0	-0.003	-0.006	3.447	-7.711	-6.724	0.011	-0.490	-0.508	0.004
102	B	141	VAL	0	-0.004	-0.006	8.491	-4.159	-4.159	0.000	0.000	0.000	0.000
103	B	142	VAL	0	-0.057	-0.023	9.868	2.242	2.242	0.000	0.000	0.000	0.000
104	B	143	ILE	0	-0.017	-0.015	9.041	-1.025	-1.025	0.000	0.000	0.000	0.000
105	B	144	GLY	0	0.009	-0.005	12.510	-1.427	-1.427	0.000	0.000	0.000	0.000
106	B	145	ILE	0	-0.034	-0.009	13.996	1.206	1.206	0.000	0.000	0.000	0.000
107	B	146	LEU	0	0.009	0.016	16.648	-0.860	-0.860	0.000	0.000	0.000	0.000
108	B	147	TYR	0	-0.003	-0.018	18.841	0.289	0.289	0.000	0.000	0.000	0.000
109	B	148	GLY	0	0.007	-0.014	22.429	-0.236	-0.236	0.000	0.000	0.000	0.000
110	B	149	ALA	0	0.018	0.029	24.800	-0.088	-0.088	0.000	0.000	0.000	0.000
111	B	150	ASN	0	-0.029	0.001	23.361	-0.296	-0.296	0.000	0.000	0.000	0.000
112	B	151	ALA	0	0.021	0.003	27.263	-0.173	-0.173	0.000	0.000	0.000	0.000
113	B	152	PHE	0	0.005	0.000	24.817	0.142	0.142	0.000	0.000	0.000	0.000
114	B	153	PHE	0	0.009	-0.001	30.954	-0.199	-0.199	0.000	0.000	0.000	0.000
115	B	154	VAL	0	0.012	0.013	32.092	0.033	0.033	0.000	0.000	0.000	0.000
116	B	155	PHE	0	0.014	-0.004	34.742	-0.271	-0.271	0.000	0.000	0.000	0.000
117	B	156	ASP	-1	-0.782	-0.885	37.647	8.600	8.600	0.000	0.000	0.000	0.000
118	B	157	SER	0	-0.022	-0.016	39.521	-0.268	-0.268	0.000	0.000	0.000	0.000
119	B	158	ASN	0	-0.003	0.008	42.705	0.090	0.090	0.000	0.000	0.000	0.000
120	B	159	LYS	1	0.790	0.895	44.674	-6.706	-6.706	0.000	0.000	0.000	0.000
121	B	160	VAL	0	-0.009	-0.001	44.743	-0.176	-0.176	0.000	0.000	0.000	0.000
122	B	161	ASP	-1	-0.788	-0.879	46.831	6.583	6.583	0.000	0.000	0.000	0.000
123	B	162	SER	0	-0.017	-0.017	44.655	0.086	0.086	0.000	0.000	0.000	0.000
124	B	163	THR	0	-0.094	-0.060	44.924	0.088	0.088	0.000	0.000	0.000	0.000
125	B	164	ASN	0	-0.009	-0.024	46.767	0.007	0.007	0.000	0.000	0.000	0.000
126	B	165	VAL	0	-0.012	-0.001	41.522	0.044	0.044	0.000	0.000	0.000	0.000
127	B	166	GLN	0	0.001	0.003	39.461	0.192	0.192	0.000	0.000	0.000	0.000
128	B	167	GLU	-1	-0.881	-0.926	43.046	6.559	6.559	0.000	0.000	0.000	0.000
129	B	168	ILE	0	0.025	0.008	43.921	0.066	0.066	0.000	0.000	0.000	0.000
130	B	169	GLN	0	0.040	0.015	36.684	0.024	0.024	0.000	0.000	0.000	0.000
131	B	170	GLY	0	0.003	0.009	40.781	0.142	0.142	0.000	0.000	0.000	0.000
132	B	171	GLN	0	-0.065	-0.051	42.493	0.067	0.067	0.000	0.000	0.000	0.000
133	B	172	MET	0	-0.015	0.037	39.677	-0.033	-0.033	0.000	0.000	0.000	0.000
134	B	173	GLU	-1	-0.861	-0.934	36.429	8.793	8.793	0.000	0.000	0.000	0.000
135	B	174	ALA	0	-0.044	-0.013	39.832	0.051	0.051	0.000	0.000	0.000	0.000
136	B	175	VAL	0	0.007	0.002	42.868	-0.023	-0.023	0.000	0.000	0.000	0.000
137	B	176	ILE	0	0.001	-0.001	37.243	0.039	0.039	0.000	0.000	0.000	0.000
138	B	177	LYS	1	0.808	0.890	34.741	-8.769	-8.769	0.000	0.000	0.000	0.000
139	B	178	LYS	1	0.782	0.881	39.265	-6.839	-6.839	0.000	0.000	0.000	0.000
140	B	179	ILE	0	0.009	0.023	38.745	-0.099	-0.099	0.000	0.000	0.000	0.000
141	B	180	PRO	0	-0.051	-0.028	36.781	-0.069	-0.069	0.000	0.000	0.000	0.000
142	B	181	SER	0	-0.067	-0.029	39.311	-0.027	-0.027	0.000	0.000	0.000	0.000
143	B	182	VAL	0	-0.036	-0.012	40.389	-0.227	-0.227	0.000	0.000	0.000	0.000
144	B	193	THR	0	0.002	-0.017	49.950	0.004	0.004	0.000	0.000	0.000	0.000
145	B	194	GLY	0	0.003	0.012	52.605	0.038	0.038	0.000	0.000	0.000	0.000
146	B	195	GLU	-1	-0.831	-0.904	53.322	5.845	5.845	0.000	0.000	0.000	0.000
147	B	196	GLU	-1	-0.817	-0.892	48.588	6.775	6.775	0.000	0.000	0.000	0.000
148	B	197	THR	0	-0.029	-0.032	49.352	0.143	0.143	0.000	0.000	0.000	0.000
149	B	198	ASP	-1	-0.870	-0.924	50.746	5.956	5.956	0.000	0.000	0.000	0.000
150	B	199	ILE	0	-0.005	0.020	46.183	0.099	0.099	0.000	0.000	0.000	0.000
151	B	200	THR	0	-0.101	-0.066	45.618	0.120	0.120	0.000	0.000	0.000	0.000
152	B	201	ASN	0	-0.055	-0.034	46.817	0.073	0.073	0.000	0.000	0.000	0.000
153	B	202	SER	0	-0.047	-0.026	47.556	-0.085	-0.085	0.000	0.000	0.000	0.000
154	B	203	PHE	0	-0.078	-0.044	42.077	0.066	0.066	0.000	0.000	0.000	0.000
155	B	204	SER	0	-0.024	0.000	41.904	-0.048	-0.048	0.000	0.000	0.000	0.000
156	B	205	CYS	0	-0.033	-0.025	38.287	0.189	0.189	0.000	0.000	0.000	0.000
157	B	206	GLU	-1	-0.791	-0.875	34.838	9.004	9.004	0.000	0.000	0.000	0.000
158	B	207	PHE	0	-0.023	-0.021	33.788	0.173	0.173	0.000	0.000	0.000	0.000
159	B	208	HIS	0	-0.038	-0.018	29.592	0.319	0.319	0.000	0.000	0.000	0.000
160	B	209	GLY	0	0.033	-0.005	29.477	0.053	0.053	0.000	0.000	0.000	0.000
161	B	210	ASP	-1	-0.831	-0.911	26.114	12.334	12.334	0.000	0.000	0.000	0.000
162	B	211	PHE	0	-0.027	-0.019	29.036	-0.129	-0.129	0.000	0.000	0.000	0.000
163	B	212	PHE	0	-0.021	-0.012	30.951	-0.082	-0.082	0.000	0.000	0.000	0.000
164	B	213	LEU	0	-0.006	0.004	35.199	-0.269	-0.269	0.000	0.000	0.000	0.000
165	B	214	THR	0	-0.035	-0.020	37.920	0.005	0.005	0.000	0.000	0.000	0.000
166	B	215	THR	0	-0.037	-0.019	41.256	-0.161	-0.161	0.000	0.000	0.000	0.000
167	B	216	ASN	0	0.019	0.004	36.814	0.305	0.305	0.000	0.000	0.000	0.000
168	B	217	PRO	0	-0.014	-0.003	38.197	-0.181	-0.181	0.000	0.000	0.000	0.000
169	B	218	THR	0	0.035	0.019	40.125	0.140	0.140	0.000	0.000	0.000	0.000
170	B	219	THR	0	-0.003	-0.019	42.711	-0.057	-0.057	0.000	0.000	0.000	0.000
171	B	220	PHE	0	0.069	0.025	42.377	0.146	0.146	0.000	0.000	0.000	0.000
172	B	221	GLU	-1	-0.874	-0.950	43.725	6.529	6.529	0.000	0.000	0.000	0.000
173	B	222	ASP	-1	-0.858	-0.893	43.173	7.060	7.060	0.000	0.000	0.000	0.000
174	B	223	ALA	0	0.039	0.028	39.382	0.143	0.143	0.000	0.000	0.000	0.000
175	B	224	VAL	0	0.020	0.017	40.066	0.173	0.173	0.000	0.000	0.000	0.000
176	B	225	LYS	1	0.810	0.892	41.972	-6.908	-6.908	0.000	0.000	0.000	0.000
177	B	226	THR	0	-0.020	-0.017	37.430	0.024	0.024	0.000	0.000	0.000	0.000
178	B	227	TYR	0	0.019	-0.006	34.508	0.228	0.228	0.000	0.000	0.000	0.000
179	B	228	GLN	0	-0.045	-0.029	37.908	0.076	0.076	0.000	0.000	0.000	0.000
180	B	229	GLN	0	0.001	0.006	39.758	-0.136	-0.136	0.000	0.000	0.000	0.000
181	B	230	LEU	0	0.008	0.015	33.362	0.105	0.105	0.000	0.000	0.000	0.000
182	B	231	PRO	0	0.013	0.002	34.575	0.220	0.220	0.000	0.000	0.000	0.000
183	B	232	GLN	0	-0.028	-0.022	35.663	0.073	0.073	0.000	0.000	0.000	0.000
184	B	233	MET	0	-0.043	-0.008	34.976	0.068	0.068	0.000	0.000	0.000	0.000
185	B	234	MET	0	0.001	0.021	28.735	0.243	0.243	0.000	0.000	0.000	0.000
186	B	235	GLY	0	0.017	0.007	32.648	0.082	0.082	0.000	0.000	0.000	0.000
187	B	236	LYS	1	0.773	0.887	32.984	-8.414	-8.414	0.000	0.000	0.000	0.000
188	B	237	ASP	-1	-0.848	-0.939	33.379	8.700	8.700	0.000	0.000	0.000	0.000
189	B	238	ASN	0	0.011	0.008	29.794	0.422	0.422	0.000	0.000	0.000	0.000
190	B	239	ALA	0	-0.005	0.011	27.028	0.335	0.335	0.000	0.000	0.000	0.000
191	B	240	VAL	0	0.022	0.013	22.836	0.122	0.122	0.000	0.000	0.000	0.000
192	B	241	PRO	0	-0.051	-0.023	19.091	0.137	0.137	0.000	0.000	0.000	0.000
193	B	242	MET	0	0.001	0.009	19.691	0.091	0.091	0.000	0.000	0.000	0.000
194	B	243	THR	0	-0.017	-0.008	13.900	0.217	0.217	0.000	0.000	0.000	0.000
195	B	244	VAL	0	0.006	0.004	12.620	-0.867	-0.867	0.000	0.000	0.000	0.000
196	B	245	TRP	0	0.014	0.011	9.487	1.398	1.398	0.000	0.000	0.000	0.000
197	B	246	LEU	0	0.021	-0.007	7.789	-2.614	-2.614	0.000	0.000	0.000	0.000
198	B	247	VAL	0	0.001	0.000	4.967	5.300	5.307	-0.001	-0.031	0.025	0.000
199	B	248	PRO	0	0.017	0.025	1.904	-8.920	-8.292	3.490	-1.694	-2.425	0.012
200	B	249	MET	0	-0.028	-0.011	5.120	-3.747	-3.657	-0.001	-0.004	-0.085	0.000
201	B	264	SER	0	-0.002	-0.033	13.128	0.331	0.331	0.000	0.000	0.000	0.000
202	B	265	THR	0	0.013	-0.009	14.934	-0.935	-0.935	0.000	0.000	0.000	0.000
203	B	266	PRO	0	0.005	-0.002	17.127	-0.672	-0.672	0.000	0.000	0.000	0.000
204	B	267	ILE	0	0.046	0.031	15.941	-0.748	-0.748	0.000	0.000	0.000	0.000
205	B	268	LEU	0	0.005	0.008	13.695	-0.486	-0.486	0.000	0.000	0.000	0.000
206	B	269	ARG	1	0.924	0.966	18.238	-12.853	-12.853	0.000	0.000	0.000	0.000
207	B	270	LYS	1	0.801	0.897	21.626	-12.716	-12.716	0.000	0.000	0.000	0.000
208	B	271	VAL	0	0.041	0.030	19.780	-0.655	-0.655	0.000	0.000	0.000	0.000
209	B	272	ARG	1	0.800	0.884	21.229	-13.744	-13.744	0.000	0.000	0.000	0.000
210	B	273	ASN	0	-0.026	-0.021	23.053	-0.339	-0.339	0.000	0.000	0.000	0.000
211	B	274	THR	0	-0.030	-0.024	26.089	-0.649	-0.649	0.000	0.000	0.000	0.000
212	B	275	LEU	0	0.012	0.010	23.558	-0.447	-0.447	0.000	0.000	0.000	0.000
213	B	276	GLU	-1	-0.822	-0.910	25.994	11.785	11.785	0.000	0.000	0.000	0.000
214	B	277	ALA	0	-0.015	-0.005	28.569	-0.425	-0.425	0.000	0.000	0.000	0.000
215	B	278	ILE	0	0.019	0.009	30.019	-0.392	-0.392	0.000	0.000	0.000	0.000
216	B	279	VAL	0	0.082	0.045	29.708	-0.354	-0.354	0.000	0.000	0.000	0.000
217	B	280	GLN	0	-0.027	-0.019	30.699	-0.531	-0.531	0.000	0.000	0.000	0.000
218	B	281	VAL	0	-0.027	-0.004	34.616	-0.348	-0.348	0.000	0.000	0.000	0.000
219	B	282	GLN	0	-0.025	-0.024	33.898	-0.091	-0.091	0.000	0.000	0.000	0.000
220	B	283	MET	0	-0.001	0.006	33.746	-0.222	-0.222	0.000	0.000	0.000	0.000
221	B	284	ARG	1	0.674	0.793	38.091	-7.559	-7.559	0.000	0.000	0.000	0.000
222	B	285	CYS	0	0.014	0.005	40.551	-0.261	-0.261	0.000	0.000	0.000	0.000
223	B	286	ASN	0	-0.027	-0.017	38.266	-0.314	-0.314	0.000	0.000	0.000	0.000
224	B	287	ASP	-1	-0.773	-0.879	42.271	7.417	7.417	0.000	0.000	0.000	0.000
225	B	288	ALA	0	0.011	0.010	44.436	-0.211	-0.211	0.000	0.000	0.000	0.000
226	B	289	LEU	0	0.004	-0.014	43.239	-0.208	-0.208	0.000	0.000	0.000	0.000
227	B	290	ASP	-1	-0.801	-0.868	45.902	6.766	6.766	0.000	0.000	0.000	0.000
228	B	291	ASP	-1	-0.788	-0.860	47.945	6.037	6.037	0.000	0.000	0.000	0.000
229	B	292	PRO	0	0.023	-0.002	50.941	-0.050	-0.050	0.000	0.000	0.000	0.000
230	B	293	THR	0	-0.024	-0.013	54.517	-0.086	-0.086	0.000	0.000	0.000	0.000
231	B	294	VAL	0	0.019	0.010	49.671	-0.092	-0.092	0.000	0.000	0.000	0.000
232	B	295	ASN	0	-0.065	-0.048	50.397	-0.015	-0.015	0.000	0.000	0.000	0.000
233	B	296	LEU	0	-0.056	0.001	54.007	-0.099	-0.099	0.000	0.000	0.000	0.000
234	B	297	PHE	0	0.014	-0.003	56.016	-0.080	-0.080	0.000	0.000	0.000	0.000
235	B	298	THR	0	0.065	0.025	54.396	0.104	0.104	0.000	0.000	0.000	0.000
236	B	299	GLU	-1	-0.821	-0.909	53.497	5.883	5.883	0.000	0.000	0.000	0.000
237	B	300	VAL	0	0.019	0.006	51.128	0.090	0.090	0.000	0.000	0.000	0.000
238	B	301	GLN	0	0.021	0.015	50.009	0.066	0.066	0.000	0.000	0.000	0.000
239	B	302	LYS	1	0.811	0.902	48.713	-5.756	-5.756	0.000	0.000	0.000	0.000
240	B	303	LYS	1	0.843	0.934	48.007	-6.006	-6.006	0.000	0.000	0.000	0.000
241	B	304	LEU	0	0.016	0.001	45.657	0.136	0.136	0.000	0.000	0.000	0.000
242	B	305	SER	0	-0.009	-0.010	44.100	0.187	0.187	0.000	0.000	0.000	0.000
243	B	306	ASP	-1	-0.914	-0.972	43.385	7.160	7.160	0.000	0.000	0.000	0.000
244	B	307	PHE	0	-0.012	-0.010	40.493	0.188	0.188	0.000	0.000	0.000	0.000
245	B	308	GLN	0	0.031	0.006	39.576	0.048	0.048	0.000	0.000	0.000	0.000
246	B	309	LYS	1	0.885	0.947	38.446	-7.544	-7.544	0.000	0.000	0.000	0.000
247	B	310	ILE	0	-0.023	-0.010	38.342	0.207	0.207	0.000	0.000	0.000	0.000
248	B	311	CYS	0	-0.052	-0.031	35.755	0.195	0.195	0.000	0.000	0.000	0.000
249	B	312	ASP	-1	-0.815	-0.905	34.046	9.416	9.416	0.000	0.000	0.000	0.000
250	B	313	ASP	-1	-0.862	-0.913	33.631	8.677	8.677	0.000	0.000	0.000	0.000
251	B	314	HIS	0	-0.050	-0.035	32.597	0.141	0.141	0.000	0.000	0.000	0.000
252	B	315	MET	0	-0.003	-0.003	27.748	0.242	0.242	0.000	0.000	0.000	0.000
253	B	316	SER	0	0.008	-0.008	28.984	0.441	0.441	0.000	0.000	0.000	0.000
254	B	317	LYS	1	0.840	0.910	29.056	-8.529	-8.529	0.000	0.000	0.000	0.000
255	B	318	LEU	0	-0.015	0.003	27.366	0.365	0.365	0.000	0.000	0.000	0.000
256	B	319	GLN	0	-0.024	-0.024	24.671	0.045	0.045	0.000	0.000	0.000	0.000
257	B	320	ALA	0	0.028	0.022	24.050	0.613	0.613	0.000	0.000	0.000	0.000
258	B	321	THR	0	-0.037	-0.024	24.626	0.346	0.346	0.000	0.000	0.000	0.000
259	B	322	ILE	0	-0.044	-0.026	20.213	0.561	0.561	0.000	0.000	0.000	0.000
260	B	323	ALA	0	0.026	0.015	20.073	0.905	0.905	0.000	0.000	0.000	0.000
261	B	324	LYS	1	0.811	0.911	19.626	-13.128	-13.128	0.000	0.000	0.000	0.000
262	B	325	LYN	0	-0.037	-0.032	19.925	0.689	0.689	0.000	0.000	0.000	0.000
263	B	326	LEU	0	-0.023	-0.015	15.814	0.728	0.728	0.000	0.000	0.000	0.000
264	B	327	PHE	0	-0.001	0.004	14.964	1.803	1.803	0.000	0.000	0.000	0.000
265	B	328	ALA	0	0.011	0.017	15.105	1.312	1.312	0.000	0.000	0.000	0.000
266	B	329	ILE	0	0.000	0.003	11.536	0.629	0.629	0.000	0.000	0.000	0.000
267	B	330	ARG	1	0.903	0.936	6.054	-37.716	-37.716	0.000	0.000	0.000	0.000
268	B	331	SER	0	-0.048	-0.032	10.649	2.279	2.279	0.000	0.000	0.000	0.000
269	B	332	GLY	0	-0.022	-0.022	12.760	-0.487	-0.487	0.000	0.000	0.000	0.000
270	B	333	ASP	-1	-0.884	-0.918	14.443	20.494	20.494	0.000	0.000	0.000	0.000
271	B	334	GLU	-1	-0.832	-0.901	17.569	13.379	13.379	0.000	0.000	0.000	0.000
272	B	335	ASP	-1	-0.831	-0.883	18.400	15.522	15.522	0.000	0.000	0.000	0.000
273	B	336	GLU	-1	-0.811	-0.891	16.558	17.804	17.804	0.000	0.000	0.000	0.000
274	B	337	SER	0	-0.061	-0.066	19.928	-0.658	-0.658	0.000	0.000	0.000	0.000
275	B	338	ALA	0	0.030	0.015	23.408	-0.576	-0.576	0.000	0.000	0.000	0.000
276	B	339	LEU	0	0.008	0.001	19.259	-0.411	-0.411	0.000	0.000	0.000	0.000
277	B	340	LEU	0	-0.038	-0.031	21.421	-0.495	-0.495	0.000	0.000	0.000	0.000
278	B	341	ASN	0	0.002	-0.003	24.335	-0.557	-0.557	0.000	0.000	0.000	0.000
279	B	342	LEU	0	0.037	0.033	25.698	-0.427	-0.427	0.000	0.000	0.000	0.000
280	B	343	PHE	0	0.000	-0.020	22.925	-0.362	-0.362	0.000	0.000	0.000	0.000
281	B	344	GLU	-1	-0.857	-0.919	28.288	10.798	10.798	0.000	0.000	0.000	0.000
282	B	345	GLU	-1	-0.890	-0.933	30.662	9.652	9.652	0.000	0.000	0.000	0.000
283	B	346	ASN	0	0.003	0.000	30.929	-0.239	-0.239	0.000	0.000	0.000	0.000
284	B	347	LEU	0	-0.044	-0.009	30.425	-0.312	-0.312	0.000	0.000	0.000	0.000
285	B	348	GLN	0	-0.040	-0.015	33.846	-0.517	-0.517	0.000	0.000	0.000	0.000
286	B	349	SER	0	-0.038	-0.011	35.499	-0.314	-0.314	0.000	0.000	0.000	0.000
287	B	350	PRO	0	-0.046	-0.027	37.581	-0.037	-0.037	0.000	0.000	0.000	0.000
288	B	351	PHE	0	0.042	0.004	35.203	-0.151	-0.151	0.000	0.000	0.000	0.000
289	B	352	ASN	0	-0.016	0.003	35.177	0.290	0.290	0.000	0.000	0.000	0.000
290	B	353	ILE	0	0.054	0.014	33.488	-0.255	-0.255	0.000	0.000	0.000	0.000
291	B	354	GLU	-1	-0.817	-0.871	36.246	7.795	7.795	0.000	0.000	0.000	0.000
292	B	355	SER	0	-0.046	-0.035	39.346	-0.224	-0.224	0.000	0.000	0.000	0.000
293	B	356	LEU	0	0.013	0.017	36.283	-0.224	-0.224	0.000	0.000	0.000	0.000
294	B	357	ASN	0	-0.019	-0.022	37.345	-0.226	-0.226	0.000	0.000	0.000	0.000
295	B	358	MET	0	0.021	0.014	41.115	-0.208	-0.208	0.000	0.000	0.000	0.000
296	B	359	TRP	0	-0.055	-0.044	43.675	-0.157	-0.157	0.000	0.000	0.000	0.000
297	B	360	MET	0	0.001	0.021	42.002	-0.153	-0.153	0.000	0.000	0.000	0.000
298	B	361	GLU	-1	-0.836	-0.897	44.877	6.990	6.990	0.000	0.000	0.000	0.000
299	B	362	PHE	0	-0.032	-0.021	47.008	-0.213	-0.213	0.000	0.000	0.000	0.000
300	B	363	GLH	0	-0.013	-0.039	47.888	-0.180	-0.180	0.000	0.000	0.000	0.000
301	B	364	GLU	-1	-0.758	-0.866	45.388	6.930	6.930	0.000	0.000	0.000	0.000
302	B	365	ARG	1	0.779	0.884	50.010	-5.792	-5.792	0.000	0.000	0.000	0.000
303	B	366	GLU	-1	-0.797	-0.865	52.869	5.810	5.810	0.000	0.000	0.000	0.000
304	B	367	ILE	0	0.013	0.002	49.967	-0.144	-0.144	0.000	0.000	0.000	0.000
305	B	368	ASN	0	0.018	-0.002	51.845	-0.170	-0.170	0.000	0.000	0.000	0.000
306	B	369	VAL	0	-0.004	0.013	55.587	-0.121	-0.121	0.000	0.000	0.000	0.000
307	B	370	LEU	0	-0.006	0.007	56.521	-0.138	-0.138	0.000	0.000	0.000	0.000
308	B	371	ARG	1	0.796	0.877	52.549	-6.059	-6.059	0.000	0.000	0.000	0.000
309	B	372	SER	0	-0.009	0.000	58.821	-0.118	-0.118	0.000	0.000	0.000	0.000
310	B	373	CYS	0	-0.025	-0.013	61.337	-0.126	-0.126	0.000	0.000	0.000	0.000
311	B	374	MET	0	0.015	0.000	60.934	-0.125	-0.125	0.000	0.000	0.000	0.000
312	B	375	ASP	-1	-0.872	-0.920	60.593	5.281	5.281	0.000	0.000	0.000	0.000
313	B	376	ILE	0	-0.095	-0.043	63.668	-0.104	-0.104	0.000	0.000	0.000	0.000
314	B	377	LEU	0	0.026	0.016	65.834	-0.099	-0.099	0.000	0.000	0.000	0.000
315	B	378	THR	0	-0.006	-0.017	64.578	-0.075	-0.075	0.000	0.000	0.000	0.000
316	B	379	LYS	1	0.897	0.939	67.117	-4.754	-4.754	0.000	0.000	0.000	0.000
317	B	380	ALA	0	-0.021	-0.006	69.659	-0.069	-0.069	0.000	0.000	0.000	0.000
318	B	381	LYS	1	0.876	0.947	68.468	-4.739	-4.739	0.000	0.000	0.000	0.000
319	B	382	PRO	0	0.026	0.037	68.846	-0.043	-0.043	0.000	0.000	0.000	0.000
320	B	383	LYS	1	0.875	0.919	69.468	-4.285	-4.285	0.000	0.000	0.000	0.000
321	B	384	VAL	0	0.002	0.007	63.621	-0.015	-0.015	0.000	0.000	0.000	0.000
322	B	385	ILE	0	-0.036	-0.011	65.544	0.043	0.043	0.000	0.000	0.000	0.000
323	B	386	PHE	0	0.093	0.045	61.599	-0.049	-0.049	0.000	0.000	0.000	0.000
324	B	387	ASN	0	-0.022	0.005	62.877	-0.029	-0.029	0.000	0.000	0.000	0.000
325	B	388	GLN	0	0.105	0.024	64.155	-0.150	-0.150	0.000	0.000	0.000	0.000
326	B	389	GLY	0	0.042	0.032	66.453	-0.085	-0.085	0.000	0.000	0.000	0.000
327	B	390	VAL	0	-0.018	-0.024	65.965	-0.085	-0.085	0.000	0.000	0.000	0.000
328	B	391	LEU	0	0.027	0.032	68.403	-0.077	-0.077	0.000	0.000	0.000	0.000
329	B	392	PHE	0	0.092	0.045	70.092	-0.077	-0.077	0.000	0.000	0.000	0.000
330	B	393	LYS	1	0.825	0.918	70.595	-4.620	-4.620	0.000	0.000	0.000	0.000
331	B	394	GLY	0	-0.060	-0.046	73.515	-0.012	-0.012	0.000	0.000	0.000	0.000
332	B	395	LEU	0	-0.028	-0.006	72.999	-0.042	-0.042	0.000	0.000	0.000	0.000
333	B	396	TYR	0	-0.017	-0.005	76.039	-0.039	-0.039	0.000	0.000	0.000	0.000
334	B	397	ASP	-1	-0.827	-0.920	78.130	4.054	4.054	0.000	0.000	0.000	0.000
335	B	398	SER	0	-0.026	-0.017	79.834	-0.054	-0.054	0.000	0.000	0.000	0.000
336	B	399	LYS	1	0.904	0.952	81.400	-4.032	-4.032	0.000	0.000	0.000	0.000
337	B	400	VAL	0	-0.036	0.002	78.216	-0.019	-0.019	0.000	0.000	0.000	0.000
338	B	401	LYS	1	0.742	0.873	81.545	-3.870	-3.870	0.000	0.000	0.000	0.000
339	B	402	HIS	0	0.029	0.023	82.238	0.019	0.019	0.000	0.000	0.000	0.000
340	B	403	ALA	0	-0.001	0.000	76.650	0.024	0.024	0.000	0.000	0.000	0.000
341	B	404	LEU	0	0.000	0.015	76.600	-0.008	-0.008	0.000	0.000	0.000	0.000
342	B	405	CYS	0	-0.047	-0.030	71.742	0.031	0.031	0.000	0.000	0.000	0.000
343	B	406	TYR	0	0.030	0.012	65.932	-0.002	-0.002	0.000	0.000	0.000	0.000
344	B	407	VAL	0	-0.027	-0.017	67.555	0.064	0.064	0.000	0.000	0.000	0.000
345	B	408	PHE	0	0.040	0.005	62.779	-0.012	-0.012	0.000	0.000	0.000	0.000
346	B	409	THR	0	-0.021	-0.040	64.638	0.035	0.035	0.000	0.000	0.000	0.000
347	B	410	ASN	0	-0.004	0.001	61.241	-0.004	-0.004	0.000	0.000	0.000	0.000
348	B	411	VAL	0	0.009	0.024	57.059	0.087	0.087	0.000	0.000	0.000	0.000
349	B	412	THR	0	-0.006	-0.008	56.058	-0.019	-0.019	0.000	0.000	0.000	0.000
350	B	413	LYS	1	0.935	0.958	52.850	-5.705	-5.705	0.000	0.000	0.000	0.000
351	B	414	ASN	0	-0.023	-0.005	52.045	0.229	0.229	0.000	0.000	0.000	0.000
352	B	415	ASP	-1	-0.690	-0.829	49.021	6.551	6.551	0.000	0.000	0.000	0.000
353	B	416	VAL	0	-0.027	-0.003	50.141	0.085	0.085	0.000	0.000	0.000	0.000
354	B	417	PHE	0	0.060	0.013	42.306	0.031	0.031	0.000	0.000	0.000	0.000
355	B	418	LEU	0	0.060	0.030	44.661	0.148	0.148	0.000	0.000	0.000	0.000
356	B	419	ASN	0	-0.087	-0.053	45.214	0.116	0.116	0.000	0.000	0.000	0.000
357	B	420	VAL	0	-0.047	-0.020	43.437	0.038	0.038	0.000	0.000	0.000	0.000
358	B	421	LEU	0	0.024	0.023	39.892	0.127	0.127	0.000	0.000	0.000	0.000
359	B	422	ASN	0	0.057	0.014	40.931	0.326	0.326	0.000	0.000	0.000	0.000
360	B	423	GLU	-1	-0.811	-0.874	42.240	7.180	7.180	0.000	0.000	0.000	0.000
361	B	424	PHE	0	-0.006	-0.028	36.235	0.048	0.048	0.000	0.000	0.000	0.000
362	B	425	LEU	0	-0.027	0.002	36.277	0.232	0.232	0.000	0.000	0.000	0.000
363	B	426	ASP	-1	-0.894	-0.936	37.741	8.355	8.355	0.000	0.000	0.000	0.000
364	B	427	SER	0	-0.054	-0.017	40.297	-0.066	-0.066	0.000	0.000	0.000	0.000
365	B	428	PRO	0	0.023	0.023	36.130	-0.140	-0.140	0.000	0.000	0.000	0.000
366	B	429	GLN	0	-0.099	-0.069	38.541	-0.246	-0.246	0.000	0.000	0.000	0.000
367	B	430	SER	0	0.027	0.007	39.773	0.090	0.090	0.000	0.000	0.000	0.000
368	B	431	ARG	1	0.795	0.894	41.767	-7.211	-7.211	0.000	0.000	0.000	0.000
369	B	432	PRO	0	0.066	0.049	42.489	-0.151	-0.151	0.000	0.000	0.000	0.000
370	B	433	LYS	1	0.842	0.912	45.442	-6.572	-6.572	0.000	0.000	0.000	0.000
371	B	434	LYS	1	0.820	0.886	46.462	-6.431	-6.431	0.000	0.000	0.000	0.000
372	B	435	LEU	0	0.067	0.041	40.846	0.065	0.065	0.000	0.000	0.000	0.000
373	B	436	ARG	1	0.826	0.901	40.887	-7.480	-7.480	0.000	0.000	0.000	0.000
374	B	437	PRO	0	0.002	0.020	44.360	-0.145	-0.145	0.000	0.000	0.000	0.000
375	B	438	SER	0	-0.011	-0.040	47.358	-0.045	-0.045	0.000	0.000	0.000	0.000
376	B	439	PRO	0	0.082	0.041	50.845	-0.054	-0.054	0.000	0.000	0.000	0.000
377	B	440	LYS	1	0.862	0.944	53.752	-5.653	-5.653	0.000	0.000	0.000	0.000
378	B	441	ASP	-1	-0.782	-0.840	51.799	6.120	6.120	0.000	0.000	0.000	0.000
379	B	442	TYR	0	-0.063	-0.040	49.356	0.018	0.018	0.000	0.000	0.000	0.000
380	B	443	TRP	0	0.044	0.005	55.767	-0.066	-0.066	0.000	0.000	0.000	0.000
381	B	444	TYR	0	0.017	0.015	51.881	-0.066	-0.066	0.000	0.000	0.000	0.000
382	B	445	SER	0	-0.018	-0.012	55.232	0.059	0.059	0.000	0.000	0.000	0.000
383	B	446	TYR	0	-0.011	-0.022	56.372	0.029	0.029	0.000	0.000	0.000	0.000
384	B	447	ASP	-1	-0.725	-0.864	59.727	5.384	5.384	0.000	0.000	0.000	0.000
385	B	448	ASP	-1	-0.902	-0.932	62.196	4.953	4.953	0.000	0.000	0.000	0.000
386	B	449	ILE	0	0.028	0.022	63.189	-0.055	-0.055	0.000	0.000	0.000	0.000
387	B	450	PRO	0	0.033	-0.005	60.694	-0.056	-0.056	0.000	0.000	0.000	0.000
388	B	451	GLU	-1	-0.826	-0.879	63.637	4.850	4.850	0.000	0.000	0.000	0.000
389	B	452	THR	0	-0.007	0.005	66.703	-0.064	-0.064	0.000	0.000	0.000	0.000
390	B	453	MET	0	-0.067	-0.008	62.240	-0.031	-0.031	0.000	0.000	0.000	0.000
391	B	454	ARG	1	0.814	0.880	62.028	-5.118	-5.118	0.000	0.000	0.000	0.000
392	B	455	GLU	-1	-0.922	-0.963	67.632	4.415	4.415	0.000	0.000	0.000	0.000
393	B	456	LYS	1	0.820	0.901	70.257	-4.633	-4.633	0.000	0.000	0.000	0.000
394	B	457	ALA	0	0.015	0.015	68.122	-0.049	-0.049	0.000	0.000	0.000	0.000
395	B	458	TYR	0	-0.007	-0.018	68.035	-0.037	-0.037	0.000	0.000	0.000	0.000
396	B	459	LEU	0	-0.016	0.005	72.594	-0.066	-0.066	0.000	0.000	0.000	0.000
397	B	460	PHE	0	0.025	0.005	71.664	-0.058	-0.058	0.000	0.000	0.000	0.000
398	B	461	ARG	1	0.906	0.953	69.081	-4.632	-4.632	0.000	0.000	0.000	0.000
399	B	462	ASN	0	-0.064	-0.038	74.262	-0.084	-0.084	0.000	0.000	0.000	0.000
400	B	463	LEU	0	0.012	0.005	77.408	-0.057	-0.057	0.000	0.000	0.000	0.000
401	B	464	ALA	0	0.030	0.005	75.745	-0.044	-0.044	0.000	0.000	0.000	0.000
402	B	465	LYS	1	0.847	0.921	77.750	-4.107	-4.107	0.000	0.000	0.000	0.000
403	B	466	GLU	-1	-0.916	-0.937	79.361	3.812	3.812	0.000	0.000	0.000	0.000
404	B	467	MET	0	-0.049	-0.015	80.983	-0.043	-0.043	0.000	0.000	0.000	0.000
405	B	468	ASN	0	0.001	0.015	79.466	0.043	0.043	0.000	0.000	0.000	0.000
406	B	469	ASN	0	-0.003	0.001	81.000	-0.024	-0.024	0.000	0.000	0.000	0.000
407	B	470	ARG	1	0.710	0.813	81.848	-3.652	-3.652	0.000	0.000	0.000	0.000
408	B	471	CYS	0	-0.044	-0.013	83.449	-0.003	-0.003	0.000	0.000	0.000	0.000
409	B	472	VAL	0	0.013	0.018	80.030	0.010	0.010	0.000	0.000	0.000	0.000
410	B	473	HIS	0	-0.028	0.010	76.838	0.096	0.096	0.000	0.000	0.000	0.000
411	B	474	PHE	0	0.044	0.027	74.073	0.006	0.006	0.000	0.000	0.000	0.000
412	B	475	PHE	0	-0.009	-0.022	70.919	0.026	0.026	0.000	0.000	0.000	0.000
413	B	476	VAL	0	0.007	0.005	65.522	-0.016	-0.016	0.000	0.000	0.000	0.000
414	B	477	THR	0	0.004	-0.011	65.320	0.056	0.056	0.000	0.000	0.000	0.000
415	B	478	ALA	0	0.025	0.009	62.084	0.006	0.006	0.000	0.000	0.000	0.000
416	B	479	ILE	0	-0.031	-0.013	64.078	0.018	0.018	0.000	0.000	0.000	0.000
417	B	480	HIS	0	0.004	0.015	61.099	-0.050	-0.050	0.000	0.000	0.000	0.000
418	B	481	ASN	0	0.024	-0.005	63.690	-0.032	-0.032	0.000	0.000	0.000	0.000
419	B	482	PRO	0	0.016	-0.001	63.872	-0.026	-0.026	0.000	0.000	0.000	0.000
420	B	483	LYS	1	0.893	0.958	66.180	-4.527	-4.527	0.000	0.000	0.000	0.000
421	B	484	GLN	0	0.023	0.006	68.510	-0.040	-0.040	0.000	0.000	0.000	0.000
422	B	485	GLU	-1	-0.908	-0.938	65.229	5.000	5.000	0.000	0.000	0.000	0.000
423	B	486	GLY	0	0.069	0.005	63.840	-0.050	-0.050	0.000	0.000	0.000	0.000
424	B	487	ALA	0	-0.045	-0.023	64.562	0.070	0.070	0.000	0.000	0.000	0.000
425	B	488	GLY	0	0.013	0.021	67.282	-0.056	-0.056	0.000	0.000	0.000	0.000
426	B	489	ILE	0	-0.046	-0.013	71.014	0.039	0.039	0.000	0.000	0.000	0.000
427	B	490	HIS	0	0.012	0.010	71.596	-0.096	-0.096	0.000	0.000	0.000	0.000
428	B	491	TYR	0	-0.034	-0.040	75.029	-0.028	-0.028	0.000	0.000	0.000	0.000
429	B	492	TYR	0	0.009	-0.001	73.264	-0.012	-0.012	0.000	0.000	0.000	0.000
430	B	493	ARG	1	0.816	0.886	79.397	-3.769	-3.769	0.000	0.000	0.000	0.000
431	B	494	GLU	-1	-0.802	-0.900	82.772	3.773	3.773	0.000	0.000	0.000	0.000
432	B	495	SER	0	-0.011	-0.002	80.262	0.051	0.051	0.000	0.000	0.000	0.000
433	B	496	ILE	0	-0.015	-0.005	80.198	0.030	0.030	0.000	0.000	0.000	0.000
434	B	497	GLN	0	0.009	0.009	74.858	-0.029	-0.029	0.000	0.000	0.000	0.000
435	B	498	ILE	0	-0.061	-0.032	79.154	-0.038	-0.038	0.000	0.000	0.000	0.000
436	B	499	ILE	0	-0.027	-0.011	79.130	-0.032	-0.032	0.000	0.000	0.000	0.000
437	B	500	ASP	-1	-0.858	-0.934	74.225	4.317	4.317	0.000	0.000	0.000	0.000
438	B	501	GLU	-1	-0.757	-0.874	73.349	4.546	4.546	0.000	0.000	0.000	0.000
439	B	502	PHE	0	-0.009	-0.007	76.530	-0.065	-0.065	0.000	0.000	0.000	0.000
440	B	503	THR	0	0.014	-0.005	77.952	0.011	0.011	0.000	0.000	0.000	0.000
441	B	504	LYS	1	0.902	0.942	80.349	-3.842	-3.842	0.000	0.000	0.000	0.000
442	B	505	PRO	0	0.044	0.017	83.635	0.001	0.001	0.000	0.000	0.000	0.000
443	B	506	TYR	0	-0.037	-0.012	83.852	-0.041	-0.041	0.000	0.000	0.000	0.000
444	B	507	MET	0	-0.022	0.006	88.547	-0.025	-0.025	0.000	0.000	0.000	0.000
445	B	508	PRO	0	0.039	0.025	91.106	-0.023	-0.023	0.000	0.000	0.000	0.000
446	B	509	GLY	0	0.044	0.026	94.623	-0.001	-0.001	0.000	0.000	0.000	0.000
447	B	510	VAL	0	0.064	0.019	96.615	-0.015	-0.015	0.000	0.000	0.000	0.000
448	B	511	GLU	-1	-0.856	-0.909	98.600	3.115	3.115	0.000	0.000	0.000	0.000
449	B	512	SER	0	-0.076	-0.041	99.401	-0.030	-0.030	0.000	0.000	0.000	0.000
450	B	513	ILE	0	-0.038	-0.002	94.590	0.012	0.012	0.000	0.000	0.000	0.000
451	B	514	LYS	1	0.975	0.980	97.053	-3.231	-3.231	0.000	0.000	0.000	0.000
452	B	515	ASP	-1	-0.784	-0.872	91.697	3.575	3.575	0.000	0.000	0.000	0.000
453	B	516	ARG	1	0.842	0.900	92.822	-3.462	-3.462	0.000	0.000	0.000	0.000
454	B	517	ARG	1	0.834	0.873	87.731	-3.649	-3.649	0.000	0.000	0.000	0.000
455	B	518	GLU	-1	-0.805	-0.871	89.028	3.701	3.701	0.000	0.000	0.000	0.000
456	B	519	LEU	0	0.002	-0.002	90.287	0.017	0.017	0.000	0.000	0.000	0.000
457	B	520	GLN	0	-0.021	-0.028	88.191	0.029	0.029	0.000	0.000	0.000	0.000
458	B	521	TRP	0	0.023	0.017	82.026	0.064	0.064	0.000	0.000	0.000	0.000
459	B	522	TYR	0	-0.018	-0.041	85.648	0.024	0.024	0.000	0.000	0.000	0.000
460	B	523	ASP	-1	-0.760	-0.852	86.949	3.676	3.676	0.000	0.000	0.000	0.000
461	B	524	CYS	0	-0.011	0.003	87.398	0.047	0.047	0.000	0.000	0.000	0.000
462	B	525	GLU	-1	-0.807	-0.878	87.001	3.634	3.634	0.000	0.000	0.000	0.000
463	B	526	LEU	0	-0.013	-0.007	89.114	0.002	0.002	0.000	0.000	0.000	0.000
464	B	527	THR	0	0.012	0.006	90.618	0.012	0.012	0.000	0.000	0.000	0.000
465	B	528	LEU	0	0.009	-0.005	93.561	0.000	0.000	0.000	0.000	0.000	0.000
466	B	529	ASP	-1	-0.756	-0.862	95.749	3.383	3.383	0.000	0.000	0.000	0.000
467	B	530	PRO	0	-0.020	-0.021	96.260	-0.042	-0.042	0.000	0.000	0.000	0.000
468	B	531	GLU	-1	-0.882	-0.921	96.521	3.323	3.323	0.000	0.000	0.000	0.000
469	B	532	THR	0	-0.022	-0.057	99.723	-0.044	-0.044	0.000	0.000	0.000	0.000
470	B	533	ALA	0	-0.044	-0.018	101.573	-0.041	-0.041	0.000	0.000	0.000	0.000
471	B	534	HIS	0	0.050	0.033	103.455	0.018	0.018	0.000	0.000	0.000	0.000
472	B	535	GLN	0	0.013	-0.012	106.621	-0.017	-0.017	0.000	0.000	0.000	0.000
473	B	536	VAL	0	-0.021	0.011	108.138	0.000	0.000	0.000	0.000	0.000	0.000
474	B	537	LEU	0	-0.044	-0.014	105.064	-0.001	-0.001	0.000	0.000	0.000	0.000
475	B	538	THR	0	0.006	-0.002	103.720	0.022	0.022	0.000	0.000	0.000	0.000
476	B	539	LEU	0	-0.008	-0.006	98.635	0.009	0.009	0.000	0.000	0.000	0.000
477	B	540	SER	0	-0.017	-0.017	98.367	0.004	0.004	0.000	0.000	0.000	0.000
478	B	541	GLU	-1	-0.818	-0.907	94.897	3.399	3.399	0.000	0.000	0.000	0.000
479	B	542	GLY	0	0.064	0.032	92.233	0.023	0.023	0.000	0.000	0.000	0.000
480	B	543	ASN	0	0.005	0.007	93.028	-0.004	-0.004	0.000	0.000	0.000	0.000
481	B	544	LYS	1	0.805	0.899	91.328	-3.559	-3.559	0.000	0.000	0.000	0.000
482	B	545	LYS	1	0.886	0.961	95.552	-3.282	-3.282	0.000	0.000	0.000	0.000
483	B	546	ALA	0	0.020	0.012	99.239	0.009	0.009	0.000	0.000	0.000	0.000
484	B	547	VAL	0	-0.005	-0.009	102.492	-0.007	-0.007	0.000	0.000	0.000	0.000
485	B	548	SER	0	-0.030	0.002	106.117	-0.006	-0.006	0.000	0.000	0.000	0.000
486	B	549	GLY	0	0.051	0.017	109.506	-0.016	-0.016	0.000	0.000	0.000	0.000
487	B	550	ASN	0	-0.060	-0.020	110.611	-0.027	-0.027	0.000	0.000	0.000	0.000
488	B	551	THR	0	0.015	-0.012	111.264	-0.022	-0.022	0.000	0.000	0.000	0.000
489	B	552	LYS	1	0.890	0.949	110.581	-2.885	-2.885	0.000	0.000	0.000	0.000
490	B	553	SER	0	-0.005	-0.001	105.449	-0.004	-0.004	0.000	0.000	0.000	0.000
491	B	554	PRO	0	0.020	0.002	107.275	-0.018	-0.018	0.000	0.000	0.000	0.000
492	B	555	THR	0	-0.016	0.002	103.025	-0.009	-0.009	0.000	0.000	0.000	0.000
493	B	556	ASP	-1	-0.854	-0.935	105.498	3.030	3.030	0.000	0.000	0.000	0.000
494	B	557	HIS	0	-0.022	-0.009	98.151	-0.010	-0.010	0.000	0.000	0.000	0.000
495	B	558	LEU	0	0.044	0.027	102.059	-0.033	-0.033	0.000	0.000	0.000	0.000
496	B	559	GLU	-1	-0.777	-0.868	98.467	3.285	3.285	0.000	0.000	0.000	0.000
497	B	560	LYS	1	0.837	0.949	102.620	-3.166	-3.166	0.000	0.000	0.000	0.000
498	B	561	PHE	0	-0.017	-0.007	103.671	-0.024	-0.024	0.000	0.000	0.000	0.000
499	B	562	SER	0	0.014	0.006	107.600	-0.001	-0.001	0.000	0.000	0.000	0.000
500	B	563	HIS	0	-0.030	-0.006	110.691	-0.046	-0.046	0.000	0.000	0.000	0.000
501	B	564	PHE	0	0.022	0.011	110.787	-0.008	-0.008	0.000	0.000	0.000	0.000
502	B	565	GLN	0	-0.013	0.000	109.857	0.053	0.053	0.000	0.000	0.000	0.000
503	B	566	GLN	0	-0.010	-0.010	106.301	-0.005	-0.005	0.000	0.000	0.000	0.000
504	B	567	VAL	0	0.008	0.003	100.573	0.006	0.006	0.000	0.000	0.000	0.000
505	B	568	MET	0	0.010	0.023	99.017	-0.016	-0.016	0.000	0.000	0.000	0.000
506	B	569	CYS	0	-0.007	0.005	94.641	0.017	0.017	0.000	0.000	0.000	0.000
507	B	570	THR	0	0.023	-0.003	91.323	-0.006	-0.006	0.000	0.000	0.000	0.000
508	B	571	LYS	1	0.860	0.929	87.512	-3.657	-3.657	0.000	0.000	0.000	0.000
509	B	572	GLY	0	0.035	0.017	91.856	-0.045	-0.045	0.000	0.000	0.000	0.000
510	B	573	LEU	0	-0.079	-0.042	90.967	0.050	0.050	0.000	0.000	0.000	0.000
511	B	574	SER	0	0.012	-0.006	90.386	-0.045	-0.045	0.000	0.000	0.000	0.000
512	B	575	GLY	0	0.022	0.011	89.311	0.017	0.017	0.000	0.000	0.000	0.000
513	B	576	ARG	1	0.833	0.907	88.813	-3.650	-3.650	0.000	0.000	0.000	0.000
514	B	577	HIS	0	0.025	0.003	88.702	0.030	0.030	0.000	0.000	0.000	0.000
515	B	578	TYR	0	-0.026	-0.039	91.109	-0.062	-0.062	0.000	0.000	0.000	0.000
516	B	579	TRP	0	0.006	-0.004	91.917	0.048	0.048	0.000	0.000	0.000	0.000
517	B	580	GLU	-1	-0.779	-0.858	94.039	3.435	3.435	0.000	0.000	0.000	0.000
518	B	581	LEU	0	-0.029	-0.008	96.127	0.029	0.029	0.000	0.000	0.000	0.000
519	B	582	GLU	-1	-0.821	-0.891	98.791	3.250	3.250	0.000	0.000	0.000	0.000
520	B	583	TRP	0	-0.042	-0.029	101.416	0.005	0.005	0.000	0.000	0.000	0.000
521	B	584	SER	0	-0.046	-0.049	104.947	-0.004	-0.004	0.000	0.000	0.000	0.000
522	B	585	GLY	0	0.033	0.016	108.474	-0.024	-0.024	0.000	0.000	0.000	0.000
523	B	586	TYR	0	-0.093	-0.059	110.961	0.004	0.004	0.000	0.000	0.000	0.000
524	B	587	VAL	0	0.021	0.027	105.734	0.008	0.008	0.000	0.000	0.000	0.000
525	B	588	GLY	0	0.016	-0.006	107.955	-0.020	-0.020	0.000	0.000	0.000	0.000
526	B	589	ALA	0	-0.029	-0.021	102.611	0.023	0.023	0.000	0.000	0.000	0.000
527	B	590	GLY	0	0.034	0.012	102.619	-0.024	-0.024	0.000	0.000	0.000	0.000
528	B	591	VAL	0	-0.003	0.008	98.752	0.039	0.039	0.000	0.000	0.000	0.000
529	B	592	THR	0	0.012	-0.004	100.774	-0.058	-0.058	0.000	0.000	0.000	0.000
530	B	593	TYR	0	0.061	0.043	99.857	0.050	0.050	0.000	0.000	0.000	0.000
531	B	594	LYS	1	0.890	0.932	96.498	-3.392	-3.392	0.000	0.000	0.000	0.000
532	B	595	GLY	0	-0.006	0.008	100.320	-0.013	-0.013	0.000	0.000	0.000	0.000
533	B	596	ILE	0	-0.038	-0.005	102.892	-0.028	-0.028	0.000	0.000	0.000	0.000
534	B	597	GLY	0	0.060	0.039	105.352	0.021	0.021	0.000	0.000	0.000	0.000
535	B	598	ARG	1	0.748	0.825	100.897	-3.179	-3.179	0.000	0.000	0.000	0.000
536	B	599	LYS	1	0.828	0.899	106.787	-3.058	-3.058	0.000	0.000	0.000	0.000
537	B	600	THR	0	-0.008	-0.020	111.121	-0.034	-0.034	0.000	0.000	0.000	0.000
538	B	601	SER	0	0.033	0.015	113.892	0.016	0.016	0.000	0.000	0.000	0.000
539	B	602	THR	0	-0.011	-0.013	115.236	-0.029	-0.029	0.000	0.000	0.000	0.000
540	B	603	SER	0	0.021	-0.005	114.155	0.021	0.021	0.000	0.000	0.000	0.000
541	B	604	ASP	-1	-0.784	-0.854	110.859	2.972	2.972	0.000	0.000	0.000	0.000
542	B	605	SER	0	-0.008	-0.013	109.594	0.042	0.042	0.000	0.000	0.000	0.000
543	B	606	SER	0	-0.007	0.023	109.939	0.011	0.011	0.000	0.000	0.000	0.000
544	B	607	LEU	0	0.077	0.025	104.864	-0.001	-0.001	0.000	0.000	0.000	0.000
545	B	608	GLY	0	-0.018	-0.010	108.038	-0.029	-0.029	0.000	0.000	0.000	0.000
546	B	609	LYS	1	0.846	0.914	109.686	-2.926	-2.926	0.000	0.000	0.000	0.000
547	B	610	ASN	0	-0.016	-0.001	108.376	-0.013	-0.013	0.000	0.000	0.000	0.000
548	B	611	GLU	-1	-0.851	-0.921	108.541	2.957	2.957	0.000	0.000	0.000	0.000
549	B	612	LYS	1	0.802	0.891	103.284	-3.115	-3.115	0.000	0.000	0.000	0.000
550	B	613	SER	0	-0.014	0.001	104.075	0.025	0.025	0.000	0.000	0.000	0.000
551	B	614	TRP	0	-0.004	0.008	102.885	-0.023	-0.023	0.000	0.000	0.000	0.000
552	B	615	LEU	0	-0.025	-0.003	105.046	0.031	0.031	0.000	0.000	0.000	0.000
553	B	616	PHE	0	0.021	0.010	105.714	-0.024	-0.024	0.000	0.000	0.000	0.000
554	B	617	GLU	-1	-0.818	-0.904	107.452	2.923	2.923	0.000	0.000	0.000	0.000
555	B	618	TYR	0	0.006	-0.001	110.180	-0.026	-0.026	0.000	0.000	0.000	0.000
556	B	619	SER	0	0.000	-0.018	112.341	-0.012	-0.012	0.000	0.000	0.000	0.000
557	B	620	THR	0	-0.035	-0.015	115.852	0.005	0.005	0.000	0.000	0.000	0.000
558	B	621	LYS	1	0.920	0.958	117.391	-2.702	-2.702	0.000	0.000	0.000	0.000
559	B	622	SER	0	0.005	0.012	116.666	-0.022	-0.022	0.000	0.000	0.000	0.000
560	B	623	GLY	0	0.021	-0.009	116.047	-0.022	-0.022	0.000	0.000	0.000	0.000
561	B	624	TYR	0	-0.006	0.006	109.449	0.006	0.006	0.000	0.000	0.000	0.000
562	B	625	DGN	0	-0.025	-0.016	110.629	-0.011	-0.011	0.000	0.000	0.000	0.000
563	B	626	GLN	0	-0.005	0.044	109.681	0.012	0.012	0.000	0.000	0.000	0.000
564	B	627	ILE	0	-0.049	-0.042	110.111	-0.035	-0.035	0.000	0.000	0.000	0.000
565	B	628	HIS	0	-0.022	-0.029	106.856	0.031	0.031	0.000	0.000	0.000	0.000
566	B	629	ASN	0	-0.014	-0.001	110.319	-0.038	-0.038	0.000	0.000	0.000	0.000
567	B	630	SER	0	-0.016	-0.011	112.437	-0.032	-0.032	0.000	0.000	0.000	0.000
568	B	631	LYS	1	0.868	0.937	113.158	-2.901	-2.901	0.000	0.000	0.000	0.000
569	B	632	LYN	0	0.038	0.031	114.321	0.029	0.029	0.000	0.000	0.000	0.000
570	B	633	THR	0	-0.033	-0.027	114.542	-0.017	-0.017	0.000	0.000	0.000	0.000
571	B	634	ARG	1	0.960	0.971	114.393	-2.729	-2.729	0.000	0.000	0.000	0.000
572	B	635	VAL	0	0.043	0.030	110.510	-0.002	-0.002	0.000	0.000	0.000	0.000
573	B	636	THR	0	-0.018	-0.011	113.509	-0.016	-0.016	0.000	0.000	0.000	0.000
574	B	637	VAL	0	0.015	0.006	109.519	0.027	0.027	0.000	0.000	0.000	0.000
575	B	638	SER	0	0.017	0.001	111.150	-0.020	-0.020	0.000	0.000	0.000	0.000
576	B	639	SER	0	0.000	0.007	108.696	-0.011	-0.011	0.000	0.000	0.000	0.000
577	B	640	THR	0	0.008	-0.004	110.367	0.025	0.025	0.000	0.000	0.000	0.000
578	B	641	GLY	0	0.055	0.048	111.064	-0.008	-0.008	0.000	0.000	0.000	0.000
579	B	642	PHE	0	-0.019	-0.007	104.294	0.009	0.009	0.000	0.000	0.000	0.000
580	B	643	LYS	1	0.866	0.921	101.120	-3.221	-3.221	0.000	0.000	0.000	0.000
581	B	644	LEU	0	-0.010	-0.001	97.450	0.008	0.008	0.000	0.000	0.000	0.000
582	B	645	LEU	0	-0.001	0.008	101.376	-0.013	-0.013	0.000	0.000	0.000	0.000
583	B	646	GLY	0	0.036	0.008	98.119	0.037	0.037	0.000	0.000	0.000	0.000
584	B	647	VAL	0	-0.027	-0.020	97.472	-0.042	-0.042	0.000	0.000	0.000	0.000
585	B	648	TYR	0	-0.030	-0.042	91.865	0.056	0.056	0.000	0.000	0.000	0.000
586	B	649	LEU	0	-0.025	0.004	94.510	-0.044	-0.044	0.000	0.000	0.000	0.000
587	B	650	ASP	-1	-0.758	-0.854	93.145	3.574	3.574	0.000	0.000	0.000	0.000
588	B	651	TRP	0	0.010	-0.008	93.055	-0.017	-0.017	0.000	0.000	0.000	0.000
589	B	652	PRO	0	-0.011	-0.015	90.822	-0.027	-0.027	0.000	0.000	0.000	0.000
590	B	653	ALA	0	-0.003	0.011	93.912	-0.013	-0.013	0.000	0.000	0.000	0.000
591	B	654	GLY	0	0.001	0.018	96.377	-0.036	-0.036	0.000	0.000	0.000	0.000
592	B	655	THR	0	-0.003	-0.004	98.032	-0.035	-0.035	0.000	0.000	0.000	0.000
593	B	656	LEU	0	-0.047	-0.025	98.459	0.039	0.039	0.000	0.000	0.000	0.000
594	B	657	SER	0	-0.001	-0.015	99.489	-0.033	-0.033	0.000	0.000	0.000	0.000
595	B	658	PHE	0	-0.001	-0.008	100.350	0.030	0.030	0.000	0.000	0.000	0.000
596	B	659	TYR	0	-0.006	-0.033	98.680	-0.016	-0.016	0.000	0.000	0.000	0.000
597	B	660	MET	0	-0.011	0.023	102.067	0.018	0.018	0.000	0.000	0.000	0.000
598	B	661	VAL	0	0.007	-0.003	97.222	0.022	0.022	0.000	0.000	0.000	0.000
599	B	662	ASN	0	0.017	-0.001	99.736	0.000	0.000	0.000	0.000	0.000	0.000
600	B	663	LYS	1	1.001	0.996	95.937	-3.376	-3.376	0.000	0.000	0.000	0.000
601	B	664	ALA	0	-0.012	-0.005	93.735	0.037	0.037	0.000	0.000	0.000	0.000
602	B	665	TRP	0	-0.039	-0.006	94.481	0.027	0.027	0.000	0.000	0.000	0.000
603	B	666	VAL	0	0.004	0.007	96.573	-0.008	-0.008	0.000	0.000	0.000	0.000
604	B	667	THR	0	-0.017	-0.010	99.475	-0.015	-0.015	0.000	0.000	0.000	0.000
605	B	668	HIS	0	0.057	0.045	102.288	0.006	0.006	0.000	0.000	0.000	0.000
606	B	669	LEU	0	-0.067	-0.029	103.580	-0.029	-0.029	0.000	0.000	0.000	0.000
607	B	670	HIS	0	0.000	-0.003	105.327	-0.045	-0.045	0.000	0.000	0.000	0.000
608	B	671	THR	0	0.059	0.019	102.496	0.057	0.057	0.000	0.000	0.000	0.000
609	B	672	PHE	0	-0.081	-0.017	104.009	-0.042	-0.042	0.000	0.000	0.000	0.000
610	B	673	HIS	0	0.025	-0.006	102.475	0.056	0.056	0.000	0.000	0.000	0.000
611	B	674	THR	0	-0.059	-0.021	102.928	-0.041	-0.041	0.000	0.000	0.000	0.000
612	B	675	LYS	1	0.948	0.961	100.111	-3.198	-3.198	0.000	0.000	0.000	0.000
613	B	676	PHE	0	-0.021	0.012	97.913	-0.024	-0.024	0.000	0.000	0.000	0.000
614	B	677	ASN	0	0.013	-0.002	99.389	0.026	0.026	0.000	0.000	0.000	0.000
615	B	678	GLU	-1	-0.790	-0.889	97.264	3.254	3.254	0.000	0.000	0.000	0.000
616	B	679	ALA	0	0.018	0.020	93.432	-0.002	-0.002	0.000	0.000	0.000	0.000
617	B	680	VAL	0	-0.030	-0.017	95.348	-0.032	-0.032	0.000	0.000	0.000	0.000
618	B	681	TYR	0	0.048	0.016	93.553	0.038	0.038	0.000	0.000	0.000	0.000
619	B	682	PRO	0	-0.013	-0.012	95.202	-0.044	-0.044	0.000	0.000	0.000	0.000
620	B	683	ALA	0	-0.047	-0.016	98.361	0.009	0.009	0.000	0.000	0.000	0.000
621	B	684	PHE	0	-0.007	-0.020	98.819	-0.003	-0.003	0.000	0.000	0.000	0.000
622	B	685	LEU	0	0.011	0.012	104.289	-0.004	-0.004	0.000	0.000	0.000	0.000
623	B	686	ILE	0	-0.035	-0.027	104.386	0.005	0.005	0.000	0.000	0.000	0.000
624	B	687	GLY	0	0.078	0.024	109.029	-0.006	-0.006	0.000	0.000	0.000	0.000
625	B	688	ASP	-1	-0.916	-0.955	112.732	2.859	2.859	0.000	0.000	0.000	0.000
626	B	689	ALA	0	0.092	0.039	114.122	-0.011	-0.011	0.000	0.000	0.000	0.000
627	B	690	GLN	0	0.018	0.007	117.969	-0.011	-0.011	0.000	0.000	0.000	0.000
628	B	691	GLN	0	0.038	0.022	120.007	0.001	0.001	0.000	0.000	0.000	0.000
629	B	692	LYS	1	0.859	0.903	118.952	-2.660	-2.660	0.000	0.000	0.000	0.000
630	B	693	VAL	0	0.009	0.019	115.432	0.015	0.015	0.000	0.000	0.000	0.000
631	B	694	ASN	0	0.009	0.021	112.176	0.000	0.000	0.000	0.000	0.000	0.000
632	B	695	GLY	0	0.052	0.023	109.797	-0.008	-0.008	0.000	0.000	0.000	0.000
633	B	696	GLN	0	-0.018	0.004	104.482	-0.016	-0.016	0.000	0.000	0.000	0.000
634	B	697	ILE	0	0.024	0.019	101.195	-0.007	-0.007	0.000	0.000	0.000	0.000
635	B	698	LYS	1	0.825	0.893	95.445	-3.386	-3.386	0.000	0.000	0.000	0.000
636	B	699	LEU	0	0.036	0.019	95.285	0.003	0.003	0.000	0.000	0.000	0.000
637	B	700	LEU	0	-0.004	-0.002	91.191	0.035	0.035	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:4:ASP)