FMO DATABASE

FMODB ID: R8Q28

Calculation Name: 5CTQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CTQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q15020

Base Structure: X-ray

Registration Date: 2023-09-22

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	518
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9692986.660841
FMO2-HF: Nuclear repulsion	9477549.593823
FMO2-HF: Total energy	-215437.067018
FMO2-MP2: Total energy	-216061.970413

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:ASN)

Summations of interaction energy for fragment #1(A:94:ASN)

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.
-40.282	-41.904	25.666	-11.72	-12.321	-0.074

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.054 / q_NPA : -0.063

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	LEU	0	-0.028	-0.006	3.029	-3.100	-0.469	0.021	-1.246	-1.405	0.002
4	A	97	GLU	-1	-0.882	-0.958	3.446	2.308	3.194	0.028	-0.206	-0.708	0.000
5	A	98	ILE	0	-0.015	0.003	3.439	-1.399	-0.363	0.073	-0.355	-0.754	0.002
6	A	99	GLU	-1	-0.893	-0.950	6.404	0.689	0.689	0.000	0.000	0.000	0.000
7	A	100	ARG	1	0.876	0.949	8.131	-2.254	-2.254	0.000	0.000	0.000	0.000
8	A	101	LEU	0	0.015	0.005	7.363	-0.274	-0.274	0.000	0.000	0.000	0.000
9	A	102	GLU	-1	-0.884	-0.963	10.250	0.184	0.184	0.000	0.000	0.000	0.000
10	A	103	GLU	-1	-0.944	-0.967	12.379	0.684	0.684	0.000	0.000	0.000	0.000
11	A	104	GLN	0	0.016	0.039	13.695	0.001	0.001	0.000	0.000	0.000	0.000
12	A	105	LEU	0	-0.012	-0.021	14.203	-0.105	-0.105	0.000	0.000	0.000	0.000
13	A	106	SER	0	-0.140	-0.086	16.549	-0.085	-0.085	0.000	0.000	0.000	0.000
14	A	107	ILE	0	-0.056	-0.005	18.302	-0.066	-0.066	0.000	0.000	0.000	0.000
15	A	108	ASN	0	-0.014	-0.025	19.256	-0.089	-0.089	0.000	0.000	0.000	0.000
16	A	109	VAL	0	0.047	0.042	18.946	0.041	0.041	0.000	0.000	0.000	0.000
17	A	110	TYR	0	-0.045	-0.039	20.284	-0.029	-0.029	0.000	0.000	0.000	0.000
18	A	111	ASP	-1	-0.851	-0.925	17.077	0.629	0.629	0.000	0.000	0.000	0.000
19	A	112	TYR	0	0.013	-0.005	17.354	0.032	0.032	0.000	0.000	0.000	0.000
20	A	113	ASN	0	0.027	-0.017	15.607	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	114	CYS	0	0.028	0.057	12.947	0.124	0.124	0.000	0.000	0.000	0.000
22	A	115	HIS	0	-0.025	-0.014	12.374	0.103	0.103	0.000	0.000	0.000	0.000
23	A	116	VAL	0	-0.007	-0.007	12.942	-0.032	-0.032	0.000	0.000	0.000	0.000
24	A	117	ASP	-1	-0.922	-0.970	9.476	1.064	1.064	0.000	0.000	0.000	0.000
25	A	118	LEU	0	-0.023	-0.010	8.284	0.358	0.358	0.000	0.000	0.000	0.000
26	A	119	ILE	0	-0.016	-0.019	8.486	-0.234	-0.234	0.000	0.000	0.000	0.000
27	A	120	ARG	1	0.944	0.975	8.402	-0.714	-0.714	0.000	0.000	0.000	0.000
28	A	121	LEU	0	0.027	0.012	2.739	-2.899	-1.176	0.620	-0.771	-1.572	0.007
29	A	122	LEU	0	-0.026	-0.012	4.179	-2.633	-2.514	-0.001	-0.031	-0.087	0.000
30	A	123	ARG	1	0.839	0.922	6.822	0.211	0.211	0.000	0.000	0.000	0.000
31	A	124	LEU	0	-0.085	-0.036	1.646	1.742	-1.164	6.109	-1.490	-1.713	-0.001
32	A	125	GLU	-1	-0.895	-0.941	1.728	-35.167	-40.352	18.817	-7.609	-6.022	-0.084
33	A	126	GLY	0	-0.002	0.023	4.532	1.098	1.172	-0.001	-0.012	-0.060	0.000
34	A	127	GLU	-1	-0.895	-0.960	8.019	-0.490	-0.490	0.000	0.000	0.000	0.000
35	A	128	LEU	0	0.066	0.019	9.855	0.330	0.330	0.000	0.000	0.000	0.000
36	A	129	THR	0	-0.063	-0.030	13.000	0.179	0.179	0.000	0.000	0.000	0.000
37	A	130	LYS	1	0.906	0.953	9.710	0.396	0.396	0.000	0.000	0.000	0.000
38	A	131	VAL	0	0.024	0.028	9.729	0.189	0.189	0.000	0.000	0.000	0.000
39	A	132	ARG	1	0.945	0.984	12.304	0.580	0.580	0.000	0.000	0.000	0.000
40	A	133	MET	0	-0.020	0.001	15.722	0.078	0.078	0.000	0.000	0.000	0.000
41	A	134	ALA	0	0.032	-0.001	13.200	0.072	0.072	0.000	0.000	0.000	0.000
42	A	135	ARG	1	0.909	0.957	13.771	0.500	0.500	0.000	0.000	0.000	0.000
43	A	136	GLN	0	-0.038	-0.023	16.816	0.038	0.038	0.000	0.000	0.000	0.000
44	A	137	LYS	1	0.922	0.957	18.174	-0.037	-0.037	0.000	0.000	0.000	0.000
45	A	138	MET	0	0.040	0.050	16.444	0.045	0.045	0.000	0.000	0.000	0.000
46	A	139	SER	0	-0.057	-0.028	19.439	0.000	0.000	0.000	0.000	0.000	0.000
47	A	140	GLU	-1	-0.940	-0.965	22.068	0.054	0.054	0.000	0.000	0.000	0.000
48	A	141	ILE	0	-0.071	-0.028	21.123	0.002	0.002	0.000	0.000	0.000	0.000
49	A	142	PHE	0	-0.018	-0.018	20.117	0.012	0.012	0.000	0.000	0.000	0.000
50	A	143	PRO	0	-0.055	-0.022	24.008	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	144	LEU	0	-0.006	-0.008	19.608	0.023	0.023	0.000	0.000	0.000	0.000
52	A	145	THR	0	-0.025	-0.060	21.333	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	146	GLU	-1	-0.818	-0.941	22.471	-0.080	-0.080	0.000	0.000	0.000	0.000
54	A	147	GLU	-1	-0.807	-0.873	19.240	0.015	0.015	0.000	0.000	0.000	0.000
55	A	148	LEU	0	-0.008	-0.007	16.912	-0.038	-0.038	0.000	0.000	0.000	0.000
56	A	149	TRP	0	-0.041	-0.016	18.398	-0.061	-0.061	0.000	0.000	0.000	0.000
57	A	150	LEU	0	-0.007	-0.001	20.617	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	151	GLU	-1	-0.938	-0.952	13.693	-0.276	-0.276	0.000	0.000	0.000	0.000
59	A	152	TRP	0	-0.105	-0.056	16.684	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	153	LEU	0	-0.002	-0.019	17.647	-0.043	-0.043	0.000	0.000	0.000	0.000
61	A	154	HIS	0	-0.008	-0.011	18.136	-0.039	-0.039	0.000	0.000	0.000	0.000
62	A	155	ASP	-1	-0.754	-0.879	13.494	-0.803	-0.803	0.000	0.000	0.000	0.000
63	A	156	GLU	-1	-0.871	-0.939	16.778	-0.491	-0.491	0.000	0.000	0.000	0.000
64	A	157	ILE	0	-0.047	-0.018	19.451	0.011	0.011	0.000	0.000	0.000	0.000
65	A	158	SER	0	-0.106	-0.049	17.399	-0.030	-0.030	0.000	0.000	0.000	0.000
66	A	159	MET	0	-0.005	-0.012	14.623	-0.057	-0.057	0.000	0.000	0.000	0.000
67	A	160	ALA	0	-0.060	-0.005	19.487	0.025	0.025	0.000	0.000	0.000	0.000
68	A	161	GLN	0	-0.037	-0.017	21.400	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	162	ASP	-1	-0.888	-0.930	24.933	-0.249	-0.249	0.000	0.000	0.000	0.000
70	A	163	GLY	0	-0.068	-0.052	27.717	0.004	0.004	0.000	0.000	0.000	0.000
71	A	164	LEU	0	-0.032	-0.022	28.060	0.017	0.017	0.000	0.000	0.000	0.000
72	A	165	ASP	-1	-0.788	-0.913	24.230	-0.358	-0.358	0.000	0.000	0.000	0.000
73	A	166	ARG	1	0.877	0.944	25.855	0.231	0.231	0.000	0.000	0.000	0.000
74	A	167	GLU	-1	-0.950	-0.986	28.224	-0.151	-0.151	0.000	0.000	0.000	0.000
75	A	168	HIS	0	0.036	0.023	24.814	0.023	0.023	0.000	0.000	0.000	0.000
76	A	169	VAL	0	0.007	0.010	23.379	0.010	0.010	0.000	0.000	0.000	0.000
77	A	170	TYR	0	-0.032	-0.021	25.570	0.015	0.015	0.000	0.000	0.000	0.000
78	A	171	ASP	-1	-0.891	-0.943	27.549	-0.133	-0.133	0.000	0.000	0.000	0.000
79	A	172	LEU	0	-0.029	-0.013	20.961	0.023	0.023	0.000	0.000	0.000	0.000
80	A	173	PHE	0	0.026	0.004	25.435	0.018	0.018	0.000	0.000	0.000	0.000
81	A	174	GLU	-1	-0.874	-0.909	27.366	-0.074	-0.074	0.000	0.000	0.000	0.000
82	A	175	LYS	1	0.925	0.952	24.466	0.088	0.088	0.000	0.000	0.000	0.000
83	A	176	ALA	0	0.042	0.030	24.960	0.017	0.017	0.000	0.000	0.000	0.000
84	A	177	VAL	0	-0.065	-0.040	26.494	0.016	0.016	0.000	0.000	0.000	0.000
85	A	178	LYS	1	0.830	0.932	29.572	0.074	0.074	0.000	0.000	0.000	0.000
86	A	179	ASP	-1	-0.803	-0.875	25.799	0.012	0.012	0.000	0.000	0.000	0.000
87	A	180	TYR	0	-0.011	-0.035	26.357	0.017	0.017	0.000	0.000	0.000	0.000
88	A	181	ILE	0	-0.001	0.021	30.670	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	182	CYS	0	-0.005	0.012	28.260	0.005	0.005	0.000	0.000	0.000	0.000
90	A	183	PRO	0	0.018	-0.010	30.064	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	184	ASN	0	0.008	0.014	26.882	-0.013	-0.013	0.000	0.000	0.000	0.000
92	A	185	ILE	0	0.043	0.031	25.341	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	186	TRP	0	-0.021	-0.020	27.692	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	187	LEU	0	0.018	0.002	30.118	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	188	GLU	-1	-0.897	-0.952	24.745	-0.222	-0.222	0.000	0.000	0.000	0.000
96	A	189	TYR	0	-0.104	-0.064	28.211	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	190	GLY	0	0.011	-0.011	29.869	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	191	GLN	0	0.025	0.009	29.761	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	192	TYR	0	0.050	0.037	26.300	0.001	0.001	0.000	0.000	0.000	0.000
100	A	193	SER	0	-0.050	-0.038	29.664	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	194	VAL	0	0.018	0.011	32.628	0.005	0.005	0.000	0.000	0.000	0.000
102	A	195	GLY	0	-0.034	-0.016	31.665	0.002	0.002	0.000	0.000	0.000	0.000
103	A	196	GLY	0	-0.014	-0.002	32.741	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	197	ILE	0	-0.009	0.006	34.581	0.013	0.013	0.000	0.000	0.000	0.000
105	A	198	GLY	0	-0.027	-0.014	37.864	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	199	GLN	0	-0.012	-0.006	33.773	0.009	0.009	0.000	0.000	0.000	0.000
107	A	200	LYS	1	0.948	0.960	39.385	0.103	0.103	0.000	0.000	0.000	0.000
108	A	201	GLY	0	0.049	0.027	40.066	0.006	0.006	0.000	0.000	0.000	0.000
109	A	202	GLY	0	0.010	0.013	37.959	0.001	0.001	0.000	0.000	0.000	0.000
110	A	203	LEU	0	0.023	0.005	38.813	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	204	GLU	-1	-0.915	-0.980	41.458	-0.098	-0.098	0.000	0.000	0.000	0.000
112	A	205	LYS	1	0.924	0.979	33.544	0.134	0.134	0.000	0.000	0.000	0.000
113	A	206	VAL	0	0.044	0.037	35.986	0.003	0.003	0.000	0.000	0.000	0.000
114	A	207	ARG	1	0.817	0.891	37.766	0.094	0.094	0.000	0.000	0.000	0.000
115	A	208	SER	0	-0.069	-0.013	38.922	0.005	0.005	0.000	0.000	0.000	0.000
116	A	209	VAL	0	0.022	0.006	33.715	0.007	0.007	0.000	0.000	0.000	0.000
117	A	210	PHE	0	0.070	0.037	35.351	0.004	0.004	0.000	0.000	0.000	0.000
118	A	211	GLU	-1	-0.816	-0.870	38.032	-0.059	-0.059	0.000	0.000	0.000	0.000
119	A	212	ARG	1	0.822	0.891	34.167	0.089	0.089	0.000	0.000	0.000	0.000
120	A	213	ALA	0	0.036	0.031	35.387	0.007	0.007	0.000	0.000	0.000	0.000
121	A	214	LEU	0	-0.001	-0.002	36.785	0.007	0.007	0.000	0.000	0.000	0.000
122	A	215	SER	0	-0.113	-0.044	39.877	0.007	0.007	0.000	0.000	0.000	0.000
123	A	216	SER	0	-0.035	-0.004	36.099	0.004	0.004	0.000	0.000	0.000	0.000
124	A	217	VAL	0	0.006	-0.023	34.215	0.006	0.006	0.000	0.000	0.000	0.000
125	A	218	GLY	0	0.028	0.021	37.681	0.000	0.000	0.000	0.000	0.000	0.000
126	A	219	LEU	0	-0.009	-0.008	40.601	0.001	0.001	0.000	0.000	0.000	0.000
127	A	220	HIS	0	-0.025	-0.004	35.189	0.002	0.002	0.000	0.000	0.000	0.000
128	A	221	MET	0	0.006	0.004	39.560	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	222	THR	0	0.032	0.018	36.435	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	223	LYS	1	0.981	0.970	30.601	0.024	0.024	0.000	0.000	0.000	0.000
131	A	224	GLY	0	0.028	0.025	35.584	-0.007	-0.007	0.000	0.000	0.000	0.000
132	A	225	LEU	0	-0.011	0.005	38.112	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	226	ALA	0	0.081	0.031	34.373	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	227	LEU	0	-0.005	-0.009	33.978	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	228	TRP	0	-0.065	-0.046	36.908	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	229	GLU	-1	-0.910	-0.966	38.438	-0.084	-0.084	0.000	0.000	0.000	0.000
137	A	230	ALA	0	0.039	0.027	35.373	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	231	TYR	0	-0.086	-0.038	37.280	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	232	ARG	1	0.910	0.924	39.729	0.071	0.071	0.000	0.000	0.000	0.000
140	A	233	GLU	-1	-0.893	-0.925	37.240	-0.131	-0.131	0.000	0.000	0.000	0.000
141	A	234	PHE	0	-0.005	-0.010	38.221	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	235	GLU	-1	-0.797	-0.912	40.089	-0.089	-0.089	0.000	0.000	0.000	0.000
143	A	236	SER	0	-0.061	-0.034	43.209	0.002	0.002	0.000	0.000	0.000	0.000
144	A	237	ALA	0	0.015	0.021	41.051	0.001	0.001	0.000	0.000	0.000	0.000
145	A	238	ILE	0	-0.072	-0.021	42.023	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	239	VAL	0	-0.155	-0.082	44.515	0.004	0.004	0.000	0.000	0.000	0.000
147	A	240	GLU	-1	-0.850	-0.919	48.128	-0.089	-0.089	0.000	0.000	0.000	0.000
148	A	241	ALA	0	0.040	0.017	50.786	0.003	0.003	0.000	0.000	0.000	0.000
149	A	242	ALA	0	0.020	-0.004	53.535	0.003	0.003	0.000	0.000	0.000	0.000
150	A	243	ARG	1	0.856	0.932	49.166	0.075	0.075	0.000	0.000	0.000	0.000
151	A	244	LEU	0	0.141	0.071	50.269	0.000	0.000	0.000	0.000	0.000	0.000
152	A	245	GLU	-1	-0.925	-0.952	51.803	-0.052	-0.052	0.000	0.000	0.000	0.000
153	A	246	LYS	1	0.834	0.917	45.450	0.077	0.077	0.000	0.000	0.000	0.000
154	A	247	VAL	0	0.052	0.011	46.282	0.001	0.001	0.000	0.000	0.000	0.000
155	A	248	HIS	0	0.128	0.113	48.334	0.002	0.002	0.000	0.000	0.000	0.000
156	A	249	SER	0	-0.053	-0.012	49.850	0.002	0.002	0.000	0.000	0.000	0.000
157	A	250	LEU	0	-0.025	-0.007	43.608	0.003	0.003	0.000	0.000	0.000	0.000
158	A	251	PHE	0	0.080	0.044	46.911	0.001	0.001	0.000	0.000	0.000	0.000
159	A	252	ARG	1	0.882	0.936	48.680	0.050	0.050	0.000	0.000	0.000	0.000
160	A	253	ARG	1	0.773	0.848	45.152	0.060	0.060	0.000	0.000	0.000	0.000
161	A	254	GLN	0	0.070	0.052	44.394	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	255	LEU	0	-0.002	0.010	47.021	0.003	0.003	0.000	0.000	0.000	0.000
163	A	256	ALA	0	-0.040	-0.017	49.908	0.003	0.003	0.000	0.000	0.000	0.000
164	A	257	ILE	0	-0.058	-0.030	44.940	0.004	0.004	0.000	0.000	0.000	0.000
165	A	258	PRO	0	-0.066	-0.026	47.125	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	259	LEU	0	-0.021	-0.015	41.556	0.001	0.001	0.000	0.000	0.000	0.000
167	A	260	TYR	0	0.006	-0.022	41.217	0.004	0.004	0.000	0.000	0.000	0.000
168	A	261	ASP	-1	-0.890	-0.939	41.691	-0.049	-0.049	0.000	0.000	0.000	0.000
169	A	262	MET	0	-0.028	0.016	44.381	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	263	GLU	-1	-0.893	-0.974	46.585	-0.034	-0.034	0.000	0.000	0.000	0.000
171	A	264	ALA	0	-0.030	-0.016	45.297	0.000	0.000	0.000	0.000	0.000	0.000
172	A	265	THR	0	0.026	0.017	44.719	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	266	PHE	0	-0.035	-0.024	47.181	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	267	ALA	0	-0.011	-0.012	50.199	0.000	0.000	0.000	0.000	0.000	0.000
175	A	268	GLU	-1	-0.942	-0.962	44.890	-0.074	-0.074	0.000	0.000	0.000	0.000
176	A	269	TYR	0	-0.088	-0.093	49.116	0.000	0.000	0.000	0.000	0.000	0.000
177	A	270	GLU	-1	-0.988	-1.005	51.080	-0.041	-0.041	0.000	0.000	0.000	0.000
178	A	271	GLU	-1	-1.012	-0.996	51.207	-0.065	-0.065	0.000	0.000	0.000	0.000
179	A	272	TRP	0	0.012	0.012	48.913	0.000	0.000	0.000	0.000	0.000	0.000
180	A	273	SER	0	-0.116	-0.107	52.093	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	274	GLU	-1	-0.943	-0.955	55.000	-0.052	-0.052	0.000	0.000	0.000	0.000
182	A	275	ASP	-1	-0.938	-0.961	58.097	-0.045	-0.045	0.000	0.000	0.000	0.000
183	A	276	PRO	0	-0.006	0.028	58.574	0.000	0.000	0.000	0.000	0.000	0.000
184	A	277	ILE	0	0.043	0.024	55.032	0.000	0.000	0.000	0.000	0.000	0.000
185	A	278	PRO	0	-0.055	-0.028	57.907	0.002	0.002	0.000	0.000	0.000	0.000
186	A	279	GLU	-1	-0.855	-0.940	59.928	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	280	SER	0	-0.032	-0.028	60.004	0.000	0.000	0.000	0.000	0.000	0.000
188	A	281	VAL	0	0.025	0.008	54.574	0.001	0.001	0.000	0.000	0.000	0.000
189	A	282	ILE	0	0.055	0.037	56.123	0.001	0.001	0.000	0.000	0.000	0.000
190	A	283	GLN	0	-0.054	-0.030	57.902	0.002	0.002	0.000	0.000	0.000	0.000
191	A	284	ASN	0	-0.047	-0.034	54.703	0.004	0.004	0.000	0.000	0.000	0.000
192	A	285	TYR	0	0.106	0.062	50.569	0.001	0.001	0.000	0.000	0.000	0.000
193	A	286	ASN	0	0.022	0.008	53.788	0.001	0.001	0.000	0.000	0.000	0.000
194	A	287	LYS	1	0.908	0.950	55.773	0.022	0.022	0.000	0.000	0.000	0.000
195	A	288	ALA	0	-0.009	0.011	50.476	0.002	0.002	0.000	0.000	0.000	0.000
196	A	289	LEU	0	0.079	0.032	50.501	0.001	0.001	0.000	0.000	0.000	0.000
197	A	290	GLN	0	-0.032	0.001	52.376	0.001	0.001	0.000	0.000	0.000	0.000
198	A	291	GLN	0	-0.067	-0.058	50.237	0.004	0.004	0.000	0.000	0.000	0.000
199	A	292	LEU	0	0.057	0.032	45.892	0.003	0.003	0.000	0.000	0.000	0.000
200	A	293	GLU	-1	-0.910	-0.961	48.720	-0.008	-0.008	0.000	0.000	0.000	0.000
201	A	294	LYS	1	0.826	0.933	51.007	0.009	0.009	0.000	0.000	0.000	0.000
202	A	295	TYR	0	-0.058	-0.057	46.160	0.002	0.002	0.000	0.000	0.000	0.000
203	A	296	LYS	1	0.960	1.003	46.074	0.016	0.016	0.000	0.000	0.000	0.000
204	A	297	PRO	0	0.039	0.025	45.778	0.002	0.002	0.000	0.000	0.000	0.000
205	A	298	TYR	0	-0.031	-0.020	44.781	0.004	0.004	0.000	0.000	0.000	0.000
206	A	299	GLU	-1	-0.751	-0.861	40.437	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	300	GLU	-1	-0.937	-0.963	41.021	0.001	0.001	0.000	0.000	0.000	0.000
208	A	301	ALA	0	-0.040	-0.018	41.954	0.003	0.003	0.000	0.000	0.000	0.000
209	A	302	LEU	0	-0.031	-0.028	37.925	0.005	0.005	0.000	0.000	0.000	0.000
210	A	303	LEU	0	-0.033	-0.017	36.238	0.003	0.003	0.000	0.000	0.000	0.000
211	A	304	GLN	0	-0.039	-0.018	37.500	0.005	0.005	0.000	0.000	0.000	0.000
212	A	305	ALA	0	-0.010	0.028	38.633	0.005	0.005	0.000	0.000	0.000	0.000
213	A	306	GLU	-1	-0.946	-0.978	33.423	0.042	0.042	0.000	0.000	0.000	0.000
214	A	307	ALA	0	-0.002	-0.014	31.019	0.003	0.003	0.000	0.000	0.000	0.000
215	A	308	PRO	0	-0.026	0.004	32.005	0.009	0.009	0.000	0.000	0.000	0.000
216	A	309	ARG	1	0.866	0.931	32.493	-0.046	-0.046	0.000	0.000	0.000	0.000
217	A	310	LEU	0	0.025	0.022	36.850	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	311	ALA	0	0.018	0.004	38.286	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	312	GLU	-1	-0.858	-0.947	40.122	0.045	0.045	0.000	0.000	0.000	0.000
220	A	313	TYR	0	-0.062	-0.056	34.561	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	314	GLN	0	-0.049	-0.029	40.646	-0.004	-0.004	0.000	0.000	0.000	0.000
222	A	315	ALA	0	0.041	0.037	43.359	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	316	TYR	0	-0.034	-0.024	42.063	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	317	ILE	0	-0.002	-0.006	40.780	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	318	ASP	-1	-0.910	-0.963	45.047	0.028	0.028	0.000	0.000	0.000	0.000
226	A	319	PHE	0	-0.096	-0.045	48.080	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	320	GLU	-1	-0.720	-0.892	45.317	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	321	MET	0	-0.079	-0.032	47.738	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	322	LYS	1	0.879	0.951	50.216	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	323	ILE	0	-0.063	-0.024	50.636	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	324	GLY	0	-0.026	-0.011	51.518	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	325	ASP	-1	-0.854	-0.929	49.204	-0.015	-0.015	0.000	0.000	0.000	0.000
233	A	326	PRO	0	0.003	-0.008	48.266	0.001	0.001	0.000	0.000	0.000	0.000
234	A	327	ALA	0	0.014	0.011	45.336	0.001	0.001	0.000	0.000	0.000	0.000
235	A	328	ARG	1	0.916	0.956	44.024	0.014	0.014	0.000	0.000	0.000	0.000
236	A	329	ILE	0	-0.002	0.006	43.993	0.003	0.003	0.000	0.000	0.000	0.000
237	A	330	GLN	0	0.002	-0.009	41.450	0.003	0.003	0.000	0.000	0.000	0.000
238	A	331	LEU	0	-0.012	0.018	38.426	0.003	0.003	0.000	0.000	0.000	0.000
239	A	332	ILE	0	0.003	-0.001	38.990	0.002	0.002	0.000	0.000	0.000	0.000
240	A	333	PHE	0	0.008	-0.005	39.755	0.006	0.006	0.000	0.000	0.000	0.000
241	A	334	GLU	-1	-0.770	-0.895	35.323	0.010	0.010	0.000	0.000	0.000	0.000
242	A	335	ARG	1	0.805	0.878	34.808	0.005	0.005	0.000	0.000	0.000	0.000
243	A	336	ALA	0	0.018	0.024	34.703	0.004	0.004	0.000	0.000	0.000	0.000
244	A	337	LEU	0	-0.047	-0.050	34.295	0.009	0.009	0.000	0.000	0.000	0.000
245	A	338	VAL	0	-0.037	0.003	29.258	0.007	0.007	0.000	0.000	0.000	0.000
246	A	339	GLU	-1	-0.831	-0.888	29.623	0.049	0.049	0.000	0.000	0.000	0.000
247	A	340	ASN	0	-0.043	-0.027	31.116	0.021	0.021	0.000	0.000	0.000	0.000
248	A	341	CYS	0	0.025	0.021	28.410	0.003	0.003	0.000	0.000	0.000	0.000
249	A	342	LEU	0	0.041	0.025	27.667	0.001	0.001	0.000	0.000	0.000	0.000
250	A	343	VAL	0	0.015	0.013	32.157	0.006	0.006	0.000	0.000	0.000	0.000
251	A	344	PRO	0	0.062	0.016	35.679	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	345	ASP	-1	-0.892	-0.949	37.797	0.064	0.064	0.000	0.000	0.000	0.000
253	A	346	LEU	0	-0.043	-0.017	36.874	-0.007	-0.007	0.000	0.000	0.000	0.000
254	A	347	TRP	0	0.040	-0.005	32.723	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	348	ILE	0	-0.058	-0.016	39.102	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	349	ARG	1	0.883	0.941	42.515	-0.037	-0.037	0.000	0.000	0.000	0.000
257	A	350	TYR	0	-0.023	0.006	38.281	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	351	SER	0	0.031	-0.002	41.339	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	352	GLN	0	-0.016	-0.007	43.148	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	353	TYR	0	0.031	0.009	45.519	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	354	LEU	0	0.014	0.002	41.907	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	355	ASP	-1	-0.880	-0.939	46.220	0.020	0.020	0.000	0.000	0.000	0.000
263	A	356	ARG	1	0.813	0.902	48.157	-0.026	-0.026	0.000	0.000	0.000	0.000
264	A	357	GLN	0	-0.038	-0.007	49.915	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	358	LEU	0	0.005	0.014	45.654	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	359	LYS	1	0.876	0.948	48.715	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	360	VAL	0	0.055	0.029	45.536	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	361	LYS	1	0.992	1.003	44.717	0.007	0.007	0.000	0.000	0.000	0.000
269	A	362	ASP	-1	-0.880	-0.953	41.613	-0.017	-0.017	0.000	0.000	0.000	0.000
270	A	363	LEU	0	-0.029	-0.004	40.458	0.001	0.001	0.000	0.000	0.000	0.000
271	A	364	VAL	0	0.010	-0.007	40.823	0.003	0.003	0.000	0.000	0.000	0.000
272	A	365	LEU	0	0.005	-0.003	41.022	0.005	0.005	0.000	0.000	0.000	0.000
273	A	366	SER	0	-0.052	-0.008	36.702	0.004	0.004	0.000	0.000	0.000	0.000
274	A	367	VAL	0	0.036	0.007	36.361	0.004	0.004	0.000	0.000	0.000	0.000
275	A	368	HIS	0	-0.034	-0.034	37.472	0.010	0.010	0.000	0.000	0.000	0.000
276	A	369	ASN	0	-0.023	-0.004	33.123	0.012	0.012	0.000	0.000	0.000	0.000
277	A	370	ARG	1	0.799	0.890	32.215	0.000	0.000	0.000	0.000	0.000	0.000
278	A	371	ALA	0	0.015	0.035	32.905	0.009	0.009	0.000	0.000	0.000	0.000
279	A	372	ILE	0	-0.019	-0.011	33.736	0.010	0.010	0.000	0.000	0.000	0.000
280	A	373	ARG	1	0.828	0.915	25.829	-0.038	-0.038	0.000	0.000	0.000	0.000
281	A	374	ASN	0	0.015	0.007	29.233	0.017	0.017	0.000	0.000	0.000	0.000
282	A	375	CYS	0	-0.051	-0.009	30.612	0.014	0.014	0.000	0.000	0.000	0.000
283	A	376	PRO	0	0.052	0.033	30.061	-0.006	-0.006	0.000	0.000	0.000	0.000
284	A	377	TRP	0	0.077	0.039	29.409	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	378	THR	0	-0.009	0.001	34.664	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	379	VAL	0	0.085	0.040	37.951	-0.005	-0.005	0.000	0.000	0.000	0.000
287	A	380	ALA	0	0.017	0.009	40.661	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	381	LEU	0	-0.041	-0.008	36.482	-0.007	-0.007	0.000	0.000	0.000	0.000
289	A	382	TRP	0	0.028	-0.003	34.233	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	383	SER	0	-0.006	-0.005	40.436	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	384	ARG	1	0.909	0.938	43.294	-0.048	-0.048	0.000	0.000	0.000	0.000
292	A	385	TYR	0	0.044	0.037	37.539	-0.008	-0.008	0.000	0.000	0.000	0.000
293	A	386	LEU	0	0.021	-0.004	42.476	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	387	LEU	0	-0.038	-0.017	44.697	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	388	ALA	0	-0.024	-0.006	44.375	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	389	MET	0	-0.029	-0.011	42.016	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	390	GLU	-1	-0.815	-0.900	45.758	0.022	0.022	0.000	0.000	0.000	0.000
298	A	391	ARG	1	0.883	0.938	48.345	-0.025	-0.025	0.000	0.000	0.000	0.000
299	A	392	HIS	0	-0.046	-0.016	47.158	-0.004	-0.004	0.000	0.000	0.000	0.000
300	A	393	GLY	0	-0.017	-0.002	48.819	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	394	VAL	0	-0.066	-0.020	43.506	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	395	ASP	-1	-0.872	-0.937	45.616	0.000	0.000	0.000	0.000	0.000	0.000
303	A	396	HIS	0	0.061	0.031	46.094	0.002	0.002	0.000	0.000	0.000	0.000
304	A	397	GLN	0	0.041	0.011	44.340	0.004	0.004	0.000	0.000	0.000	0.000
305	A	398	VAL	0	0.028	0.014	40.398	0.004	0.004	0.000	0.000	0.000	0.000
306	A	399	ILE	0	0.038	0.013	41.656	0.005	0.005	0.000	0.000	0.000	0.000
307	A	400	SER	0	-0.016	-0.011	43.139	0.005	0.005	0.000	0.000	0.000	0.000
308	A	401	VAL	0	-0.030	0.003	37.741	0.005	0.005	0.000	0.000	0.000	0.000
309	A	402	THR	0	-0.015	-0.014	38.363	0.005	0.005	0.000	0.000	0.000	0.000
310	A	403	PHE	0	0.000	-0.008	38.842	0.007	0.007	0.000	0.000	0.000	0.000
311	A	404	GLU	-1	-0.838	-0.925	38.652	0.065	0.065	0.000	0.000	0.000	0.000
312	A	405	LYS	1	0.918	0.979	30.701	-0.098	-0.098	0.000	0.000	0.000	0.000
313	A	406	ALA	0	0.031	0.009	35.494	0.009	0.009	0.000	0.000	0.000	0.000
314	A	407	LEU	0	-0.052	-0.014	37.532	0.007	0.007	0.000	0.000	0.000	0.000
315	A	408	ASN	0	-0.096	-0.067	33.469	0.012	0.012	0.000	0.000	0.000	0.000
316	A	409	ALA	0	-0.050	-0.001	32.676	0.011	0.011	0.000	0.000	0.000	0.000
317	A	410	GLY	0	0.011	0.016	32.296	0.012	0.012	0.000	0.000	0.000	0.000
318	A	411	PHE	0	-0.039	-0.023	34.339	0.001	0.001	0.000	0.000	0.000	0.000
319	A	412	ILE	0	0.023	-0.009	35.505	0.006	0.006	0.000	0.000	0.000	0.000
320	A	413	GLN	0	-0.024	0.005	37.754	0.002	0.002	0.000	0.000	0.000	0.000
321	A	414	ALA	0	0.095	0.045	41.559	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	415	THR	0	0.015	-0.013	43.885	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	416	ASP	-1	-0.816	-0.914	40.625	0.092	0.092	0.000	0.000	0.000	0.000
324	A	417	TYR	0	0.038	0.002	37.274	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	418	VAL	0	-0.003	-0.006	43.585	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	419	GLU	-1	-0.970	-0.970	45.175	0.066	0.066	0.000	0.000	0.000	0.000
327	A	420	ILE	0	-0.031	-0.010	41.607	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	421	TRP	0	0.014	-0.004	44.493	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	422	GLN	0	-0.020	-0.006	46.937	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	423	ALA	0	0.014	0.013	46.491	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	424	TYR	0	0.002	-0.003	45.977	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	425	LEU	0	0.011	0.002	47.997	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	426	ASP	-1	-0.964	-0.986	51.377	0.037	0.037	0.000	0.000	0.000	0.000
334	A	427	TYR	0	-0.056	-0.054	48.668	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	428	LEU	0	-0.011	-0.016	49.645	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	429	ARG	1	0.939	0.979	52.812	-0.030	-0.030	0.000	0.000	0.000	0.000
337	A	430	ARG	1	0.780	0.882	51.885	-0.031	-0.031	0.000	0.000	0.000	0.000
338	A	431	ARG	1	0.886	0.956	51.668	-0.023	-0.023	0.000	0.000	0.000	0.000
339	A	432	VAL	0	-0.001	0.015	56.191	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	433	ASP	-1	-0.881	-0.929	59.267	0.013	0.013	0.000	0.000	0.000	0.000
341	A	434	PHE	0	0.004	-0.036	60.101	0.001	0.001	0.000	0.000	0.000	0.000
342	A	435	LYS	1	0.855	0.938	64.903	-0.012	-0.012	0.000	0.000	0.000	0.000
343	A	436	GLN	0	-0.027	-0.014	66.522	0.000	0.000	0.000	0.000	0.000	0.000
344	A	437	ASP	-1	-0.840	-0.897	65.424	0.023	0.023	0.000	0.000	0.000	0.000
345	A	438	SER	0	-0.047	-0.020	63.998	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	439	SER	0	-0.031	-0.010	60.695	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	440	LYS	1	0.989	0.977	56.039	-0.014	-0.014	0.000	0.000	0.000	0.000
348	A	441	GLU	-1	-0.866	-0.940	55.935	0.018	0.018	0.000	0.000	0.000	0.000
349	A	442	LEU	0	-0.004	-0.004	56.373	0.002	0.002	0.000	0.000	0.000	0.000
350	A	443	GLU	-1	-0.896	-0.960	57.762	0.029	0.029	0.000	0.000	0.000	0.000
351	A	444	GLU	-1	-0.918	-0.957	52.664	0.026	0.026	0.000	0.000	0.000	0.000
352	A	445	LEU	0	-0.014	0.000	53.024	0.003	0.003	0.000	0.000	0.000	0.000
353	A	446	ARG	1	0.817	0.893	54.425	-0.025	-0.025	0.000	0.000	0.000	0.000
354	A	447	ALA	0	-0.008	-0.001	52.535	0.003	0.003	0.000	0.000	0.000	0.000
355	A	448	ALA	0	-0.003	0.001	50.237	0.004	0.004	0.000	0.000	0.000	0.000
356	A	449	PHE	0	0.038	0.005	50.579	0.003	0.003	0.000	0.000	0.000	0.000
357	A	450	THR	0	-0.044	-0.011	52.471	0.003	0.003	0.000	0.000	0.000	0.000
358	A	451	ARG	1	0.896	0.945	42.763	-0.058	-0.058	0.000	0.000	0.000	0.000
359	A	452	ALA	0	0.019	0.017	47.911	0.004	0.004	0.000	0.000	0.000	0.000
360	A	453	LEU	0	-0.025	-0.025	48.666	0.003	0.003	0.000	0.000	0.000	0.000
361	A	454	GLU	-1	-0.857	-0.930	48.296	0.071	0.071	0.000	0.000	0.000	0.000
362	A	455	TYR	0	0.034	0.028	40.040	0.004	0.004	0.000	0.000	0.000	0.000
363	A	456	LEU	0	-0.090	-0.074	45.301	0.005	0.005	0.000	0.000	0.000	0.000
364	A	457	LYS	1	0.872	0.944	47.498	-0.070	-0.070	0.000	0.000	0.000	0.000
365	A	458	GLN	0	-0.075	-0.035	44.861	0.006	0.006	0.000	0.000	0.000	0.000
366	A	459	GLU	-1	-0.799	-0.906	40.446	0.094	0.094	0.000	0.000	0.000	0.000
367	A	460	VAL	0	-0.066	-0.022	41.484	0.007	0.007	0.000	0.000	0.000	0.000
368	A	461	GLU	-1	-0.956	-0.985	43.044	0.090	0.090	0.000	0.000	0.000	0.000
369	A	462	GLU	-1	-0.963	-0.967	40.430	0.125	0.125	0.000	0.000	0.000	0.000
370	A	463	ARG	1	0.842	0.937	35.457	-0.134	-0.134	0.000	0.000	0.000	0.000
371	A	464	PHE	0	-0.092	-0.053	39.026	0.006	0.006	0.000	0.000	0.000	0.000
372	A	465	ASN	0	-0.025	-0.003	42.190	-0.004	-0.004	0.000	0.000	0.000	0.000
373	A	466	GLU	-1	-0.977	-0.973	45.104	0.095	0.095	0.000	0.000	0.000	0.000
374	A	467	SER	0	-0.014	-0.008	46.674	0.001	0.001	0.000	0.000	0.000	0.000
375	A	468	GLY	0	0.068	0.018	47.057	0.001	0.001	0.000	0.000	0.000	0.000
376	A	469	ASP	-1	-0.793	-0.918	47.792	0.058	0.058	0.000	0.000	0.000	0.000
377	A	470	PRO	0	-0.003	0.032	51.341	-0.002	-0.002	0.000	0.000	0.000	0.000
378	A	471	SER	0	0.001	-0.019	53.888	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	472	CYS	0	-0.057	-0.035	55.061	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	473	VAL	0	0.041	0.013	53.150	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	474	ILE	0	0.040	0.027	50.420	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	475	MET	0	0.012	-0.005	54.489	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	476	GLN	0	-0.008	0.001	57.433	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	477	ASN	0	0.010	0.022	55.043	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	478	TRP	0	-0.010	0.005	56.514	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	479	ALA	0	0.020	0.003	58.953	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	480	ARG	1	0.903	0.920	59.382	-0.040	-0.040	0.000	0.000	0.000	0.000
388	A	481	ILE	0	-0.045	-0.014	58.099	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	482	GLU	-1	-0.784	-0.896	61.662	0.029	0.029	0.000	0.000	0.000	0.000
390	A	483	ALA	0	0.016	0.002	63.916	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	484	ARG	1	0.902	0.971	66.168	-0.025	-0.025	0.000	0.000	0.000	0.000
392	A	485	LEU	0	-0.088	-0.045	62.273	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	486	CYS	0	0.013	0.023	63.465	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	487	ASN	0	0.009	0.010	66.707	0.001	0.001	0.000	0.000	0.000	0.000
395	A	488	ASN	0	-0.042	-0.012	64.785	0.000	0.000	0.000	0.000	0.000	0.000
396	A	489	MET	0	0.072	0.025	67.217	0.001	0.001	0.000	0.000	0.000	0.000
397	A	490	GLN	0	-0.057	-0.033	68.831	0.002	0.002	0.000	0.000	0.000	0.000
398	A	491	LYS	1	1.006	1.014	60.393	-0.038	-0.038	0.000	0.000	0.000	0.000
399	A	492	ALA	0	0.024	0.011	64.227	0.002	0.002	0.000	0.000	0.000	0.000
400	A	493	ARG	1	0.819	0.888	65.208	-0.028	-0.028	0.000	0.000	0.000	0.000
401	A	494	GLU	-1	-0.925	-0.955	64.246	0.038	0.038	0.000	0.000	0.000	0.000
402	A	495	LEU	0	-0.053	-0.018	59.084	0.002	0.002	0.000	0.000	0.000	0.000
403	A	496	TRP	0	0.067	0.010	61.929	0.003	0.003	0.000	0.000	0.000	0.000
404	A	497	ASP	-1	-0.969	-0.960	64.280	0.044	0.044	0.000	0.000	0.000	0.000
405	A	498	SER	0	0.005	-0.006	59.686	0.002	0.002	0.000	0.000	0.000	0.000
406	A	499	ILE	0	-0.029	-0.021	59.577	0.003	0.003	0.000	0.000	0.000	0.000
407	A	500	MET	0	-0.016	-0.018	60.875	0.003	0.003	0.000	0.000	0.000	0.000
408	A	501	THR	0	-0.016	0.005	61.237	0.001	0.001	0.000	0.000	0.000	0.000
409	A	502	ARG	1	0.916	0.984	55.501	-0.060	-0.060	0.000	0.000	0.000	0.000
410	A	503	GLY	0	-0.015	-0.012	59.599	0.001	0.001	0.000	0.000	0.000	0.000
411	A	504	ASN	0	-0.018	-0.014	58.154	0.001	0.001	0.000	0.000	0.000	0.000
412	A	505	ALA	0	0.039	0.009	62.204	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	506	LYS	1	0.910	0.982	62.954	-0.054	-0.054	0.000	0.000	0.000	0.000
414	A	507	TYR	0	0.042	0.021	59.779	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	508	ALA	0	0.034	0.016	65.796	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	509	ASN	0	0.032	-0.005	62.420	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	510	MET	0	0.012	0.021	59.857	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	511	TRP	0	0.014	-0.016	65.181	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	512	LEU	0	-0.019	-0.005	68.660	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	513	GLU	-1	-0.945	-0.961	63.457	0.036	0.036	0.000	0.000	0.000	0.000
421	A	514	TYR	0	-0.030	-0.008	66.821	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	515	TYR	0	0.005	-0.014	68.013	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	516	ASN	0	0.022	-0.011	69.530	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	517	LEU	0	-0.016	0.013	65.651	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	518	GLU	-1	-0.786	-0.908	69.479	0.029	0.029	0.000	0.000	0.000	0.000
426	A	519	ARG	1	0.877	0.935	72.493	-0.027	-0.027	0.000	0.000	0.000	0.000
427	A	520	ALA	0	-0.072	-0.017	71.490	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	521	HIS	0	-0.021	-0.027	69.460	0.000	0.000	0.000	0.000	0.000	0.000
429	A	522	GLY	0	0.039	0.026	73.049	0.000	0.000	0.000	0.000	0.000	0.000
430	A	523	ASP	-1	-0.853	-0.900	74.764	0.024	0.024	0.000	0.000	0.000	0.000
431	A	524	THR	0	0.042	-0.037	77.677	0.001	0.001	0.000	0.000	0.000	0.000
432	A	525	GLN	0	0.003	0.013	79.905	0.000	0.000	0.000	0.000	0.000	0.000
433	A	526	HIS	0	-0.084	-0.080	74.307	0.002	0.002	0.000	0.000	0.000	0.000
434	A	527	CYS	0	-0.012	0.022	75.360	0.001	0.001	0.000	0.000	0.000	0.000
435	A	528	ARG	1	0.942	0.981	76.367	-0.024	-0.024	0.000	0.000	0.000	0.000
436	A	529	LYS	1	0.878	0.947	74.844	-0.030	-0.030	0.000	0.000	0.000	0.000
437	A	530	ALA	0	0.017	0.016	72.198	0.001	0.001	0.000	0.000	0.000	0.000
438	A	531	LEU	0	0.054	0.015	73.465	0.001	0.001	0.000	0.000	0.000	0.000
439	A	532	HIS	0	0.020	-0.003	75.647	0.001	0.001	0.000	0.000	0.000	0.000
440	A	533	ARG	1	0.856	0.928	69.959	-0.038	-0.038	0.000	0.000	0.000	0.000
441	A	534	ALA	0	0.063	0.037	71.650	0.001	0.001	0.000	0.000	0.000	0.000
442	A	535	VAL	0	-0.006	0.011	72.693	0.001	0.001	0.000	0.000	0.000	0.000
443	A	536	GLN	0	-0.048	-0.018	73.741	0.000	0.000	0.000	0.000	0.000	0.000
444	A	537	CYS	0	-0.072	-0.032	69.237	0.001	0.001	0.000	0.000	0.000	0.000
445	A	538	THR	0	-0.020	-0.004	69.357	0.002	0.002	0.000	0.000	0.000	0.000
446	A	539	SER	0	-0.090	-0.063	67.511	0.000	0.000	0.000	0.000	0.000	0.000
447	A	540	ASP	-1	-0.861	-0.913	66.269	0.045	0.045	0.000	0.000	0.000	0.000
448	A	541	TYR	0	0.004	-0.011	66.003	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	542	PRO	0	0.014	0.004	71.368	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	543	GLU	-1	-0.756	-0.883	74.085	0.035	0.035	0.000	0.000	0.000	0.000
451	A	544	HIS	0	-0.034	0.001	71.316	0.000	0.000	0.000	0.000	0.000	0.000
452	A	545	VAL	0	0.039	0.009	71.972	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	546	CYS	0	-0.054	-0.018	74.962	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	547	GLU	-1	-0.904	-0.938	77.605	0.028	0.028	0.000	0.000	0.000	0.000
455	A	548	VAL	0	-0.006	-0.004	74.700	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	549	LEU	0	-0.022	-0.009	77.956	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	550	LEU	0	-0.006	-0.014	79.703	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	551	THR	0	-0.033	-0.025	80.607	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	552	MET	0	0.002	0.007	79.940	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	553	GLU	-1	-0.790	-0.924	82.017	0.025	0.025	0.000	0.000	0.000	0.000
461	A	554	ARG	1	0.903	0.957	85.046	-0.024	-0.024	0.000	0.000	0.000	0.000
462	A	555	THR	0	-0.113	-0.059	83.955	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	556	GLU	-1	-0.879	-0.900	82.513	0.022	0.022	0.000	0.000	0.000	0.000
464	A	557	GLY	0	-0.040	0.002	86.252	0.000	0.000	0.000	0.000	0.000	0.000
465	A	558	SER	0	-0.032	-0.007	87.284	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	559	LEU	0	0.032	0.005	89.957	0.000	0.000	0.000	0.000	0.000	0.000
467	A	560	GLU	-1	-0.889	-0.954	90.799	0.021	0.021	0.000	0.000	0.000	0.000
468	A	561	ASP	-1	-0.865	-0.934	86.277	0.024	0.024	0.000	0.000	0.000	0.000
469	A	562	TRP	0	-0.019	-0.010	86.423	0.001	0.001	0.000	0.000	0.000	0.000
470	A	563	ASP	-1	-0.863	-0.945	87.820	0.023	0.023	0.000	0.000	0.000	0.000
471	A	564	ILE	0	-0.081	-0.041	84.530	0.001	0.001	0.000	0.000	0.000	0.000
472	A	565	ALA	0	-0.009	0.002	83.702	0.001	0.001	0.000	0.000	0.000	0.000
473	A	566	VAL	0	0.030	0.033	84.063	0.001	0.001	0.000	0.000	0.000	0.000
474	A	567	GLN	0	0.040	0.046	86.133	0.000	0.000	0.000	0.000	0.000	0.000
475	A	568	LYS	1	0.844	0.917	80.624	-0.029	-0.029	0.000	0.000	0.000	0.000
476	A	569	THR	0	-0.015	-0.036	80.381	0.001	0.001	0.000	0.000	0.000	0.000
477	A	570	GLU	-1	-0.897	-0.937	81.916	0.028	0.028	0.000	0.000	0.000	0.000
478	A	571	THR	0	-0.069	-0.031	82.035	0.001	0.001	0.000	0.000	0.000	0.000
479	A	572	ARG	1	0.861	0.935	72.842	-0.038	-0.038	0.000	0.000	0.000	0.000
480	A	573	LEU	0	0.045	-0.005	78.235	0.001	0.001	0.000	0.000	0.000	0.000
481	A	574	ALA	0	-0.011	0.016	80.307	0.001	0.001	0.000	0.000	0.000	0.000
482	A	575	ARG	1	0.903	0.952	77.446	-0.036	-0.036	0.000	0.000	0.000	0.000
483	A	576	VAL	0	0.011	0.004	75.137	0.001	0.001	0.000	0.000	0.000	0.000
484	A	577	ASN	0	0.023	-0.009	77.176	0.002	0.002	0.000	0.000	0.000	0.000
485	A	578	GLU	-1	-0.929	-0.941	79.211	0.039	0.039	0.000	0.000	0.000	0.000
486	A	579	GLN	0	-0.012	-0.011	73.960	0.001	0.001	0.000	0.000	0.000	0.000
487	A	580	ARG	1	0.815	0.885	73.357	-0.037	-0.037	0.000	0.000	0.000	0.000
488	A	581	MET	0	0.021	0.008	76.323	0.000	0.000	0.000	0.000	0.000	0.000
489	A	582	LYS	1	0.979	1.008	77.367	-0.041	-0.041	0.000	0.000	0.000	0.000
490	A	583	ALA	0	-0.062	-0.035	73.076	0.001	0.001	0.000	0.000	0.000	0.000
491	A	584	ALA	0	0.057	0.031	74.745	0.001	0.001	0.000	0.000	0.000	0.000
492	A	585	GLU	-1	-0.932	-0.966	76.653	0.037	0.037	0.000	0.000	0.000	0.000
493	A	586	LYS	1	0.898	0.932	72.235	-0.048	-0.048	0.000	0.000	0.000	0.000
494	A	587	GLU	-1	-0.935	-0.952	72.000	0.047	0.047	0.000	0.000	0.000	0.000
495	A	588	ALA	0	0.030	0.010	74.279	0.000	0.000	0.000	0.000	0.000	0.000
496	A	589	ALA	0	-0.032	-0.022	77.095	0.000	0.000	0.000	0.000	0.000	0.000
497	A	590	LEU	0	-0.031	-0.017	69.858	0.000	0.000	0.000	0.000	0.000	0.000
498	A	591	VAL	0	0.033	0.014	74.363	0.001	0.001	0.000	0.000	0.000	0.000
499	A	592	GLN	0	0.034	0.021	75.582	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	593	GLN	0	-0.087	-0.040	73.682	0.001	0.001	0.000	0.000	0.000	0.000
501	A	594	GLU	-1	-0.954	-0.997	71.042	0.053	0.053	0.000	0.000	0.000	0.000
502	A	595	GLU	-1	-0.945	-0.959	74.674	0.040	0.040	0.000	0.000	0.000	0.000
503	A	596	GLU	-1	-0.892	-0.951	77.856	0.040	0.040	0.000	0.000	0.000	0.000
504	A	597	LYS	1	0.949	0.967	70.531	-0.053	-0.053	0.000	0.000	0.000	0.000
505	A	598	ALA	0	-0.072	-0.038	75.075	0.001	0.001	0.000	0.000	0.000	0.000
506	A	599	GLU	-1	-0.858	-0.907	76.304	0.038	0.038	0.000	0.000	0.000	0.000
507	A	600	GLN	0	-0.034	-0.034	77.400	0.000	0.000	0.000	0.000	0.000	0.000
508	A	601	ARG	1	0.935	0.966	71.768	-0.050	-0.050	0.000	0.000	0.000	0.000
509	A	602	LYS	1	0.889	0.960	76.961	-0.038	-0.038	0.000	0.000	0.000	0.000
510	A	603	ARG	1	0.907	0.950	79.933	-0.040	-0.040	0.000	0.000	0.000	0.000
511	A	604	ALA	0	0.023	0.029	78.102	0.000	0.000	0.000	0.000	0.000	0.000
512	A	605	ARG	1	0.936	0.972	76.518	-0.042	-0.042	0.000	0.000	0.000	0.000
513	A	606	ALA	0	0.015	0.025	76.321	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	607	GLU	-1	-0.915	-0.953	75.929	0.042	0.042	0.000	0.000	0.000	0.000
515	A	608	LYS	1	0.951	0.972	75.730	-0.041	-0.041	0.000	0.000	0.000	0.000
516	A	609	LYS	1	0.866	0.903	71.593	-0.050	-0.050	0.000	0.000	0.000	0.000
517	A	610	ALA	0	0.014	0.018	72.422	0.000	0.000	0.000	0.000	0.000	0.000
518	A	611	LEU	0	0.028	0.025	66.836	0.001	0.001	0.000	0.000	0.000	0.000

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