FMO DATABASE

FMODB ID: QVK6Y

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9696477.807701
FMO2-HF: Nuclear repulsion	9481037.338458
FMO2-HF: Total energy	-215440.469244
FMO2-MP2: Total energy	-216065.461427

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.
-41.87	-37.522	18.389	-10.943	-11.79	-0.087

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 : -0.061 / q_NPA : -0.062

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	-0.029	-0.007	2.876	-2.454	0.084	0.033	-1.178	-1.392	0.001
4	A	97	GLU	-1	-0.826	-0.919	3.369	2.283	3.198	0.032	-0.217	-0.730	0.000
5	A	98	ILE	0	-0.016	0.006	3.839	-0.961	-0.112	0.025	-0.249	-0.625	0.000
6	A	99	GLU	-1	-0.868	-0.926	6.779	0.408	0.408	0.000	0.000	0.000	0.000
7	A	100	ARG	1	0.792	0.887	8.106	-1.958	-1.958	0.000	0.000	0.000	0.000
8	A	101	LEU	0	0.013	0.005	7.395	-0.174	-0.174	0.000	0.000	0.000	0.000
9	A	102	GLU	-1	-0.816	-0.904	10.744	-0.527	-0.527	0.000	0.000	0.000	0.000
10	A	103	GLU	-1	-0.962	-0.972	12.762	0.514	0.514	0.000	0.000	0.000	0.000
11	A	104	GLN	0	0.049	0.039	13.666	0.077	0.077	0.000	0.000	0.000	0.000
12	A	105	LEU	0	-0.018	-0.023	14.334	-0.064	-0.064	0.000	0.000	0.000	0.000
13	A	106	SER	0	-0.124	-0.066	16.862	-0.063	-0.063	0.000	0.000	0.000	0.000
14	A	107	ILE	0	-0.048	0.000	18.298	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	108	ASN	0	-0.002	-0.019	19.519	-0.068	-0.068	0.000	0.000	0.000	0.000
16	A	109	VAL	0	0.053	0.046	19.209	0.027	0.027	0.000	0.000	0.000	0.000
17	A	110	TYR	0	-0.043	-0.032	20.595	-0.034	-0.034	0.000	0.000	0.000	0.000
18	A	111	ASP	-1	-0.832	-0.917	17.111	0.510	0.510	0.000	0.000	0.000	0.000
19	A	112	TYR	0	0.017	0.001	17.567	0.006	0.006	0.000	0.000	0.000	0.000
20	A	113	ASN	0	0.033	-0.010	15.684	-0.055	-0.055	0.000	0.000	0.000	0.000
21	A	114	CYS	0	0.003	0.035	13.263	0.114	0.114	0.000	0.000	0.000	0.000
22	A	115	HIS	0	-0.025	-0.018	12.613	0.003	0.003	0.000	0.000	0.000	0.000
23	A	116	VAL	0	-0.007	-0.009	12.784	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	117	ASP	-1	-0.889	-0.948	9.575	0.800	0.800	0.000	0.000	0.000	0.000
25	A	118	LEU	0	-0.017	-0.001	8.248	0.176	0.176	0.000	0.000	0.000	0.000
26	A	119	ILE	0	-0.017	-0.021	8.339	-0.406	-0.406	0.000	0.000	0.000	0.000
27	A	120	ARG	1	0.904	0.952	7.933	-0.746	-0.746	0.000	0.000	0.000	0.000
28	A	121	LEU	0	0.001	-0.003	2.669	-2.410	-1.104	0.752	-0.662	-1.395	0.006
29	A	122	LEU	0	-0.021	-0.009	4.200	-2.744	-2.621	-0.001	-0.025	-0.097	0.000
30	A	123	ARG	1	0.809	0.878	6.863	0.431	0.431	0.000	0.000	0.000	0.000
31	A	124	LEU	0	-0.080	-0.032	2.115	-0.090	0.375	0.923	-0.365	-1.022	0.001
32	A	125	GLU	-1	-0.887	-0.938	1.761	-35.352	-37.273	16.626	-8.232	-6.472	-0.095
33	A	126	GLY	0	-0.012	0.011	4.444	1.296	1.369	-0.001	-0.015	-0.057	0.000
34	A	127	GLU	-1	-0.852	-0.923	7.889	-0.671	-0.671	0.000	0.000	0.000	0.000
35	A	128	LEU	0	0.053	0.017	9.727	0.290	0.290	0.000	0.000	0.000	0.000
36	A	129	THR	0	-0.065	-0.037	12.972	0.201	0.201	0.000	0.000	0.000	0.000
37	A	130	LYS	1	0.843	0.883	9.661	0.971	0.971	0.000	0.000	0.000	0.000
38	A	131	VAL	0	-0.004	0.024	9.928	0.176	0.176	0.000	0.000	0.000	0.000
39	A	132	ARG	1	0.882	0.930	12.362	0.752	0.752	0.000	0.000	0.000	0.000
40	A	133	MET	0	-0.014	0.005	15.783	0.111	0.111	0.000	0.000	0.000	0.000
41	A	134	ALA	0	0.027	-0.001	13.131	0.098	0.098	0.000	0.000	0.000	0.000
42	A	135	ARG	1	0.820	0.883	13.305	0.780	0.780	0.000	0.000	0.000	0.000
43	A	136	GLN	0	-0.044	-0.025	16.757	0.058	0.058	0.000	0.000	0.000	0.000
44	A	137	LYS	1	0.805	0.878	18.165	0.154	0.154	0.000	0.000	0.000	0.000
45	A	138	MET	0	0.035	0.049	16.565	0.058	0.058	0.000	0.000	0.000	0.000
46	A	139	SER	0	-0.026	-0.014	19.292	0.024	0.024	0.000	0.000	0.000	0.000
47	A	140	GLU	-1	-0.840	-0.892	21.947	-0.081	-0.081	0.000	0.000	0.000	0.000
48	A	141	ILE	0	-0.066	-0.026	21.252	0.014	0.014	0.000	0.000	0.000	0.000
49	A	142	PHE	0	-0.019	-0.016	20.565	0.022	0.022	0.000	0.000	0.000	0.000
50	A	143	PRO	0	-0.044	-0.010	23.838	-0.026	-0.026	0.000	0.000	0.000	0.000
51	A	144	LEU	0	-0.019	-0.018	19.549	0.017	0.017	0.000	0.000	0.000	0.000
52	A	145	THR	0	-0.015	-0.040	21.112	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	146	GLU	-1	-0.786	-0.914	22.313	-0.131	-0.131	0.000	0.000	0.000	0.000
54	A	147	GLU	-1	-0.798	-0.883	18.968	-0.065	-0.065	0.000	0.000	0.000	0.000
55	A	148	LEU	0	-0.005	-0.001	16.743	-0.048	-0.048	0.000	0.000	0.000	0.000
56	A	149	TRP	0	-0.039	-0.019	18.300	-0.077	-0.077	0.000	0.000	0.000	0.000
57	A	150	LEU	0	-0.007	0.002	20.572	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	151	GLU	-1	-0.852	-0.904	13.154	-0.562	-0.562	0.000	0.000	0.000	0.000
59	A	152	TRP	0	-0.060	-0.038	16.694	-0.051	-0.051	0.000	0.000	0.000	0.000
60	A	153	LEU	0	-0.003	-0.020	17.642	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	154	HIS	0	-0.056	-0.053	18.118	-0.044	-0.044	0.000	0.000	0.000	0.000
62	A	155	ASP	-1	-0.752	-0.827	13.670	-0.997	-0.997	0.000	0.000	0.000	0.000
63	A	156	GLU	-1	-0.818	-0.898	16.880	-0.636	-0.636	0.000	0.000	0.000	0.000
64	A	157	ILE	0	-0.035	-0.016	19.578	0.021	0.021	0.000	0.000	0.000	0.000
65	A	158	SER	0	-0.106	-0.044	17.467	-0.024	-0.024	0.000	0.000	0.000	0.000
66	A	159	MET	0	0.000	-0.012	14.860	-0.035	-0.035	0.000	0.000	0.000	0.000
67	A	160	ALA	0	-0.068	-0.002	19.576	0.027	0.027	0.000	0.000	0.000	0.000
68	A	161	GLN	0	-0.033	-0.018	20.917	0.014	0.014	0.000	0.000	0.000	0.000
69	A	162	ASP	-1	-0.878	-0.935	24.885	-0.290	-0.290	0.000	0.000	0.000	0.000
70	A	163	GLY	0	-0.069	-0.048	27.661	0.004	0.004	0.000	0.000	0.000	0.000
71	A	164	LEU	0	-0.020	-0.015	28.390	0.017	0.017	0.000	0.000	0.000	0.000
72	A	165	ASP	-1	-0.791	-0.915	24.248	-0.441	-0.441	0.000	0.000	0.000	0.000
73	A	166	ARG	1	0.848	0.930	26.013	0.260	0.260	0.000	0.000	0.000	0.000
74	A	167	GLU	-1	-0.914	-0.975	28.385	-0.204	-0.204	0.000	0.000	0.000	0.000
75	A	168	HIS	0	0.025	0.021	24.932	0.024	0.024	0.000	0.000	0.000	0.000
76	A	169	VAL	0	0.010	0.010	23.342	0.005	0.005	0.000	0.000	0.000	0.000
77	A	170	TYR	0	-0.050	-0.025	25.670	0.017	0.017	0.000	0.000	0.000	0.000
78	A	171	ASP	-1	-0.885	-0.941	27.851	-0.191	-0.191	0.000	0.000	0.000	0.000
79	A	172	LEU	0	-0.045	-0.017	20.924	0.021	0.021	0.000	0.000	0.000	0.000
80	A	173	PHE	0	0.027	0.007	25.464	0.017	0.017	0.000	0.000	0.000	0.000
81	A	174	GLU	-1	-0.810	-0.857	27.375	-0.120	-0.120	0.000	0.000	0.000	0.000
82	A	175	LYS	1	0.939	0.969	23.965	0.198	0.198	0.000	0.000	0.000	0.000
83	A	176	ALA	0	0.019	0.021	24.883	0.018	0.018	0.000	0.000	0.000	0.000
84	A	177	VAL	0	-0.045	-0.033	26.429	0.018	0.018	0.000	0.000	0.000	0.000
85	A	178	LYS	1	0.787	0.903	29.514	0.138	0.138	0.000	0.000	0.000	0.000
86	A	179	ASP	-1	-0.783	-0.878	25.766	-0.064	-0.064	0.000	0.000	0.000	0.000
87	A	180	TYR	0	0.000	-0.023	26.101	0.019	0.019	0.000	0.000	0.000	0.000
88	A	181	ILE	0	0.012	0.023	30.508	-0.012	-0.012	0.000	0.000	0.000	0.000
89	A	182	CYS	0	-0.028	-0.009	28.048	0.000	0.000	0.000	0.000	0.000	0.000
90	A	183	PRO	0	0.017	-0.002	29.945	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	184	ASN	0	-0.028	-0.019	26.812	-0.007	-0.007	0.000	0.000	0.000	0.000
92	A	185	ILE	0	0.043	0.030	24.690	-0.017	-0.017	0.000	0.000	0.000	0.000
93	A	186	TRP	0	-0.004	-0.009	27.637	-0.016	-0.016	0.000	0.000	0.000	0.000
94	A	187	LEU	0	0.009	0.002	30.170	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	188	GLU	-1	-0.854	-0.911	24.689	-0.279	-0.279	0.000	0.000	0.000	0.000
96	A	189	TYR	0	-0.070	-0.059	28.218	-0.015	-0.015	0.000	0.000	0.000	0.000
97	A	190	GLY	0	0.002	-0.007	29.894	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	191	GLN	0	0.032	0.008	30.150	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	192	TYR	0	0.066	0.042	26.395	0.004	0.004	0.000	0.000	0.000	0.000
100	A	193	SER	0	-0.056	-0.036	29.753	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	194	VAL	0	0.014	0.007	32.723	0.007	0.007	0.000	0.000	0.000	0.000
102	A	195	GLY	0	-0.020	-0.008	31.815	0.004	0.004	0.000	0.000	0.000	0.000
103	A	196	GLY	0	-0.009	0.002	32.890	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	197	ILE	0	-0.011	-0.002	34.737	0.014	0.014	0.000	0.000	0.000	0.000
105	A	198	GLY	0	-0.027	-0.012	38.040	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	199	GLN	0	-0.014	-0.007	34.259	0.005	0.005	0.000	0.000	0.000	0.000
107	A	200	LYS	1	0.943	0.956	39.566	0.129	0.129	0.000	0.000	0.000	0.000
108	A	201	GLY	0	0.055	0.030	40.219	0.007	0.007	0.000	0.000	0.000	0.000
109	A	202	GLY	0	0.004	0.010	38.085	0.000	0.000	0.000	0.000	0.000	0.000
110	A	203	LEU	0	0.013	0.005	38.924	0.000	0.000	0.000	0.000	0.000	0.000
111	A	204	GLU	-1	-0.897	-0.972	41.570	-0.122	-0.122	0.000	0.000	0.000	0.000
112	A	205	LYS	1	0.895	0.967	33.218	0.181	0.181	0.000	0.000	0.000	0.000
113	A	206	VAL	0	0.038	0.036	36.095	0.002	0.002	0.000	0.000	0.000	0.000
114	A	207	ARG	1	0.820	0.862	37.838	0.112	0.112	0.000	0.000	0.000	0.000
115	A	208	SER	0	-0.062	-0.010	38.884	0.005	0.005	0.000	0.000	0.000	0.000
116	A	209	VAL	0	-0.013	-0.012	34.011	0.007	0.007	0.000	0.000	0.000	0.000
117	A	210	PHE	0	0.068	0.041	35.307	0.003	0.003	0.000	0.000	0.000	0.000
118	A	211	GLU	-1	-0.795	-0.844	38.036	-0.079	-0.079	0.000	0.000	0.000	0.000
119	A	212	ARG	1	0.804	0.863	34.581	0.133	0.133	0.000	0.000	0.000	0.000
120	A	213	ALA	0	0.040	0.035	35.275	0.006	0.006	0.000	0.000	0.000	0.000
121	A	214	LEU	0	-0.001	-0.001	36.739	0.007	0.007	0.000	0.000	0.000	0.000
122	A	215	SER	0	-0.112	-0.049	39.842	0.008	0.008	0.000	0.000	0.000	0.000
123	A	216	SER	0	-0.047	-0.009	36.059	0.004	0.004	0.000	0.000	0.000	0.000
124	A	217	VAL	0	0.000	-0.025	34.103	0.006	0.006	0.000	0.000	0.000	0.000
125	A	218	GLY	0	0.030	0.023	37.576	0.001	0.001	0.000	0.000	0.000	0.000
126	A	219	LEU	0	0.001	-0.003	40.513	0.002	0.002	0.000	0.000	0.000	0.000
127	A	220	HIS	0	-0.021	-0.011	34.845	0.005	0.005	0.000	0.000	0.000	0.000
128	A	221	MET	0	0.004	0.010	39.421	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	222	THR	0	0.038	0.019	36.382	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	223	LYS	1	0.938	0.960	28.992	0.069	0.069	0.000	0.000	0.000	0.000
131	A	224	GLY	0	0.027	0.022	35.460	-0.008	-0.008	0.000	0.000	0.000	0.000
132	A	225	LEU	0	-0.017	0.005	38.011	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	226	ALA	0	0.081	0.035	34.292	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	227	LEU	0	-0.021	-0.012	33.600	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	228	TRP	0	-0.062	-0.049	36.866	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	229	GLU	-1	-0.897	-0.954	38.348	-0.094	-0.094	0.000	0.000	0.000	0.000
137	A	230	ALA	0	0.022	0.019	35.365	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	231	TYR	0	-0.077	-0.047	37.289	-0.005	-0.005	0.000	0.000	0.000	0.000
139	A	232	ARG	1	0.842	0.887	39.745	0.081	0.081	0.000	0.000	0.000	0.000
140	A	233	GLU	-1	-0.903	-0.933	36.842	-0.143	-0.143	0.000	0.000	0.000	0.000
141	A	234	PHE	0	0.008	-0.003	38.270	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	235	GLU	-1	-0.757	-0.850	40.157	-0.104	-0.104	0.000	0.000	0.000	0.000
143	A	236	SER	0	-0.053	-0.032	43.220	0.003	0.003	0.000	0.000	0.000	0.000
144	A	237	ALA	0	0.004	0.016	41.144	0.002	0.002	0.000	0.000	0.000	0.000
145	A	238	ILE	0	-0.071	-0.026	42.053	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	239	VAL	0	-0.139	-0.068	44.631	0.004	0.004	0.000	0.000	0.000	0.000
147	A	240	GLU	-1	-0.866	-0.930	48.236	-0.094	-0.094	0.000	0.000	0.000	0.000
148	A	241	ALA	0	0.051	0.019	50.894	0.003	0.003	0.000	0.000	0.000	0.000
149	A	242	ALA	0	0.021	0.002	53.618	0.003	0.003	0.000	0.000	0.000	0.000
150	A	243	ARG	1	0.848	0.931	49.418	0.085	0.085	0.000	0.000	0.000	0.000
151	A	244	LEU	0	0.145	0.074	50.330	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	245	GLU	-1	-0.855	-0.925	51.863	-0.061	-0.061	0.000	0.000	0.000	0.000
153	A	246	LYS	1	0.761	0.857	44.798	0.096	0.096	0.000	0.000	0.000	0.000
154	A	247	VAL	0	0.043	0.008	46.556	0.000	0.000	0.000	0.000	0.000	0.000
155	A	248	HIS	0	0.130	0.088	48.363	0.001	0.001	0.000	0.000	0.000	0.000
156	A	249	SER	0	-0.057	-0.015	49.863	0.002	0.002	0.000	0.000	0.000	0.000
157	A	250	LEU	0	-0.024	-0.006	43.729	0.003	0.003	0.000	0.000	0.000	0.000
158	A	251	PHE	0	0.071	0.044	46.882	0.001	0.001	0.000	0.000	0.000	0.000
159	A	252	ARG	1	0.805	0.905	48.656	0.062	0.062	0.000	0.000	0.000	0.000
160	A	253	ARG	1	0.770	0.850	45.145	0.078	0.078	0.000	0.000	0.000	0.000
161	A	254	GLN	0	0.058	0.036	44.019	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	255	LEU	0	-0.004	0.010	46.958	0.004	0.004	0.000	0.000	0.000	0.000
163	A	256	ALA	0	-0.050	-0.020	49.834	0.004	0.004	0.000	0.000	0.000	0.000
164	A	257	ILE	0	-0.064	-0.033	44.920	0.003	0.003	0.000	0.000	0.000	0.000
165	A	258	PRO	0	-0.058	-0.020	46.712	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	259	LEU	0	-0.009	-0.018	41.544	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	260	TYR	0	0.013	-0.024	40.851	0.004	0.004	0.000	0.000	0.000	0.000
168	A	261	ASP	-1	-0.892	-0.941	41.796	-0.052	-0.052	0.000	0.000	0.000	0.000
169	A	262	MET	0	-0.024	0.026	44.269	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	263	GLU	-1	-0.900	-0.972	46.486	-0.039	-0.039	0.000	0.000	0.000	0.000
171	A	264	ALA	0	-0.030	-0.017	45.213	0.000	0.000	0.000	0.000	0.000	0.000
172	A	265	THR	0	0.015	0.009	44.651	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	266	PHE	0	-0.036	-0.024	47.122	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	267	ALA	0	-0.013	-0.012	50.114	0.000	0.000	0.000	0.000	0.000	0.000
175	A	268	GLU	-1	-0.831	-0.899	45.159	-0.079	-0.079	0.000	0.000	0.000	0.000
176	A	269	TYR	0	-0.069	-0.065	49.089	0.000	0.000	0.000	0.000	0.000	0.000
177	A	270	GLU	-1	-0.965	-0.998	51.059	-0.045	-0.045	0.000	0.000	0.000	0.000
178	A	271	GLU	-1	-1.016	-0.994	51.146	-0.068	-0.068	0.000	0.000	0.000	0.000
179	A	272	TRP	0	0.008	0.003	48.899	0.000	0.000	0.000	0.000	0.000	0.000
180	A	273	SER	0	-0.083	-0.068	52.110	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	274	GLU	-1	-0.940	-0.950	55.014	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	275	ASP	-1	-0.969	-0.978	58.126	-0.051	-0.051	0.000	0.000	0.000	0.000
183	A	276	PRO	0	-0.012	0.003	58.578	0.000	0.000	0.000	0.000	0.000	0.000
184	A	277	ILE	0	0.046	0.028	54.828	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	278	PRO	0	-0.045	-0.025	58.019	0.003	0.003	0.000	0.000	0.000	0.000
186	A	279	GLU	-1	-0.823	-0.916	59.878	-0.030	-0.030	0.000	0.000	0.000	0.000
187	A	280	SER	0	-0.025	-0.025	59.966	0.000	0.000	0.000	0.000	0.000	0.000
188	A	281	VAL	0	0.026	0.008	54.460	0.001	0.001	0.000	0.000	0.000	0.000
189	A	282	ILE	0	0.059	0.041	56.048	0.000	0.000	0.000	0.000	0.000	0.000
190	A	283	GLN	0	-0.060	-0.040	57.809	0.002	0.002	0.000	0.000	0.000	0.000
191	A	284	ASN	0	-0.044	-0.042	54.802	0.004	0.004	0.000	0.000	0.000	0.000
192	A	285	TYR	0	0.127	0.072	50.625	0.000	0.000	0.000	0.000	0.000	0.000
193	A	286	ASN	0	0.017	0.005	53.675	0.000	0.000	0.000	0.000	0.000	0.000
194	A	287	LYS	1	0.842	0.929	55.640	0.032	0.032	0.000	0.000	0.000	0.000
195	A	288	ALA	0	-0.003	0.012	50.390	0.002	0.002	0.000	0.000	0.000	0.000
196	A	289	LEU	0	0.083	0.034	50.428	0.001	0.001	0.000	0.000	0.000	0.000
197	A	290	GLN	0	-0.056	-0.015	52.220	0.002	0.002	0.000	0.000	0.000	0.000
198	A	291	GLN	0	-0.023	-0.020	50.266	0.005	0.005	0.000	0.000	0.000	0.000
199	A	292	LEU	0	0.055	0.028	45.533	0.002	0.002	0.000	0.000	0.000	0.000
200	A	293	GLU	-1	-0.821	-0.896	48.541	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	294	LYS	1	0.792	0.909	50.550	0.021	0.021	0.000	0.000	0.000	0.000
202	A	295	TYR	0	-0.072	-0.098	45.971	0.003	0.003	0.000	0.000	0.000	0.000
203	A	296	LYS	1	0.883	0.947	45.884	0.017	0.017	0.000	0.000	0.000	0.000
204	A	297	PRO	0	0.027	0.018	45.561	0.002	0.002	0.000	0.000	0.000	0.000
205	A	298	TYR	0	-0.034	-0.020	44.643	0.004	0.004	0.000	0.000	0.000	0.000
206	A	299	GLU	-1	-0.728	-0.808	40.265	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	300	GLU	-1	-0.922	-0.958	40.794	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	301	ALA	0	-0.029	-0.016	41.704	0.004	0.004	0.000	0.000	0.000	0.000
209	A	302	LEU	0	-0.025	-0.020	37.447	0.005	0.005	0.000	0.000	0.000	0.000
210	A	303	LEU	0	-0.023	-0.008	36.077	0.003	0.003	0.000	0.000	0.000	0.000
211	A	304	GLN	0	-0.067	-0.034	37.242	0.005	0.005	0.000	0.000	0.000	0.000
212	A	305	ALA	0	-0.016	0.024	38.344	0.007	0.007	0.000	0.000	0.000	0.000
213	A	306	GLU	-1	-0.882	-0.940	32.458	0.038	0.038	0.000	0.000	0.000	0.000
214	A	307	ALA	0	0.002	-0.011	30.735	0.004	0.004	0.000	0.000	0.000	0.000
215	A	308	PRO	0	-0.054	-0.006	31.432	0.011	0.011	0.000	0.000	0.000	0.000
216	A	309	ARG	1	0.820	0.882	32.096	-0.035	-0.035	0.000	0.000	0.000	0.000
217	A	310	LEU	0	0.035	0.029	36.556	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	311	ALA	0	0.014	0.004	37.992	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	312	GLU	-1	-0.854	-0.949	39.603	0.035	0.035	0.000	0.000	0.000	0.000
220	A	313	TYR	0	-0.042	-0.034	34.393	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	314	GLN	0	-0.048	-0.027	40.384	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	315	ALA	0	0.025	0.030	43.089	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	316	TYR	0	-0.052	-0.057	41.954	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	317	ILE	0	0.005	-0.003	40.461	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	318	ASP	-1	-0.883	-0.937	44.810	0.012	0.012	0.000	0.000	0.000	0.000
226	A	319	PHE	0	-0.085	-0.038	47.826	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	320	GLU	-1	-0.663	-0.822	45.224	-0.021	-0.021	0.000	0.000	0.000	0.000
228	A	321	MET	0	-0.042	0.000	47.494	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	322	LYS	1	0.869	0.947	50.000	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	323	ILE	0	-0.061	-0.017	50.354	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	324	GLY	0	-0.029	-0.015	51.316	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	325	ASP	-1	-0.845	-0.923	49.197	-0.033	-0.033	0.000	0.000	0.000	0.000
233	A	326	PRO	0	-0.013	-0.014	48.100	0.000	0.000	0.000	0.000	0.000	0.000
234	A	327	ALA	0	0.031	0.017	45.201	0.000	0.000	0.000	0.000	0.000	0.000
235	A	328	ARG	1	0.878	0.922	43.875	0.027	0.027	0.000	0.000	0.000	0.000
236	A	329	ILE	0	-0.025	0.002	43.814	0.002	0.002	0.000	0.000	0.000	0.000
237	A	330	GLN	0	0.003	-0.007	41.366	0.003	0.003	0.000	0.000	0.000	0.000
238	A	331	LEU	0	-0.005	0.021	38.172	0.001	0.001	0.000	0.000	0.000	0.000
239	A	332	ILE	0	0.007	-0.001	38.807	0.001	0.001	0.000	0.000	0.000	0.000
240	A	333	PHE	0	0.003	-0.006	39.539	0.006	0.006	0.000	0.000	0.000	0.000
241	A	334	GLU	-1	-0.748	-0.835	35.136	-0.031	-0.031	0.000	0.000	0.000	0.000
242	A	335	ARG	1	0.793	0.859	34.608	0.023	0.023	0.000	0.000	0.000	0.000
243	A	336	ALA	0	0.024	0.024	34.481	0.004	0.004	0.000	0.000	0.000	0.000
244	A	337	LEU	0	-0.049	-0.050	34.141	0.008	0.008	0.000	0.000	0.000	0.000
245	A	338	VAL	0	-0.037	0.000	29.038	0.003	0.003	0.000	0.000	0.000	0.000
246	A	339	GLU	-1	-0.815	-0.878	29.382	0.023	0.023	0.000	0.000	0.000	0.000
247	A	340	ASN	0	-0.070	-0.045	30.834	0.022	0.022	0.000	0.000	0.000	0.000
248	A	341	CYS	0	0.016	0.020	28.114	0.005	0.005	0.000	0.000	0.000	0.000
249	A	342	LEU	0	0.033	0.012	27.572	0.000	0.000	0.000	0.000	0.000	0.000
250	A	343	VAL	0	0.021	0.016	32.034	0.008	0.008	0.000	0.000	0.000	0.000
251	A	344	PRO	0	0.063	0.019	35.747	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	345	ASP	-1	-0.893	-0.952	37.712	0.040	0.040	0.000	0.000	0.000	0.000
253	A	346	LEU	0	-0.022	-0.010	36.616	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	347	TRP	0	0.060	0.014	32.397	-0.011	-0.011	0.000	0.000	0.000	0.000
255	A	348	ILE	0	-0.057	0.000	38.860	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	349	ARG	1	0.826	0.881	42.270	-0.015	-0.015	0.000	0.000	0.000	0.000
257	A	350	TYR	0	-0.020	-0.014	37.928	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	351	SER	0	0.026	-0.018	41.175	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	352	GLN	0	-0.015	0.003	42.944	-0.002	-0.002	0.000	0.000	0.000	0.000
260	A	353	TYR	0	0.026	0.005	45.383	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	354	LEU	0	0.015	0.004	41.565	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	355	ASP	-1	-0.811	-0.898	46.042	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	356	ARG	1	0.855	0.927	47.975	-0.004	-0.004	0.000	0.000	0.000	0.000
264	A	357	GLN	0	-0.048	-0.016	49.787	0.000	0.000	0.000	0.000	0.000	0.000
265	A	358	LEU	0	0.015	0.022	45.500	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	359	LYS	1	0.857	0.932	48.544	0.012	0.012	0.000	0.000	0.000	0.000
267	A	360	VAL	0	0.045	0.025	45.409	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	361	LYS	1	0.936	0.972	44.844	0.037	0.037	0.000	0.000	0.000	0.000
269	A	362	ASP	-1	-0.873	-0.952	41.583	-0.052	-0.052	0.000	0.000	0.000	0.000
270	A	363	LEU	0	-0.019	0.002	40.276	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	364	VAL	0	0.002	-0.011	40.685	0.002	0.002	0.000	0.000	0.000	0.000
272	A	365	LEU	0	0.002	0.000	40.951	0.004	0.004	0.000	0.000	0.000	0.000
273	A	366	SER	0	-0.049	-0.010	36.586	0.001	0.001	0.000	0.000	0.000	0.000
274	A	367	VAL	0	0.027	0.002	36.211	0.001	0.001	0.000	0.000	0.000	0.000
275	A	368	HIS	0	-0.030	-0.025	37.286	0.008	0.008	0.000	0.000	0.000	0.000
276	A	369	ASN	0	-0.006	0.004	33.299	0.011	0.011	0.000	0.000	0.000	0.000
277	A	370	ARG	1	0.778	0.849	32.116	0.045	0.045	0.000	0.000	0.000	0.000
278	A	371	ALA	0	0.021	0.026	32.701	0.007	0.007	0.000	0.000	0.000	0.000
279	A	372	ILE	0	-0.020	-0.011	33.673	0.009	0.009	0.000	0.000	0.000	0.000
280	A	373	ARG	1	0.806	0.912	25.363	0.052	0.052	0.000	0.000	0.000	0.000
281	A	374	ASN	0	-0.004	0.007	29.107	0.012	0.012	0.000	0.000	0.000	0.000
282	A	375	CYS	0	-0.055	-0.012	30.578	0.013	0.013	0.000	0.000	0.000	0.000
283	A	376	PRO	0	0.048	0.028	30.235	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	377	TRP	0	0.067	0.032	29.901	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	378	THR	0	-0.001	0.009	34.871	0.001	0.001	0.000	0.000	0.000	0.000
286	A	379	VAL	0	0.064	0.032	38.152	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	380	ALA	0	0.015	0.009	40.893	-0.006	-0.006	0.000	0.000	0.000	0.000
288	A	381	LEU	0	-0.036	-0.014	36.643	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	382	TRP	0	0.040	0.019	34.445	-0.011	-0.011	0.000	0.000	0.000	0.000
290	A	383	SER	0	-0.001	-0.007	40.483	-0.006	-0.006	0.000	0.000	0.000	0.000
291	A	384	ARG	1	0.893	0.922	43.159	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	385	TYR	0	0.026	0.025	37.008	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	386	LEU	0	0.021	-0.002	42.356	-0.005	-0.005	0.000	0.000	0.000	0.000
294	A	387	LEU	0	-0.028	-0.012	44.598	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	388	ALA	0	-0.017	-0.003	44.206	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	389	MET	0	-0.033	-0.019	41.467	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	390	GLU	-1	-0.805	-0.886	45.616	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	391	ARG	1	0.798	0.886	47.822	0.004	0.004	0.000	0.000	0.000	0.000
299	A	392	HIS	0	-0.028	-0.004	47.133	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	393	GLY	0	0.002	0.010	48.716	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	394	VAL	0	-0.070	-0.027	43.355	-0.004	-0.004	0.000	0.000	0.000	0.000
302	A	395	ASP	-1	-0.863	-0.932	45.604	-0.035	-0.035	0.000	0.000	0.000	0.000
303	A	396	HIS	0	0.064	0.036	45.995	0.001	0.001	0.000	0.000	0.000	0.000
304	A	397	GLN	0	0.018	-0.002	44.252	0.003	0.003	0.000	0.000	0.000	0.000
305	A	398	VAL	0	0.033	0.020	40.361	0.002	0.002	0.000	0.000	0.000	0.000
306	A	399	ILE	0	0.029	0.020	41.537	0.003	0.003	0.000	0.000	0.000	0.000
307	A	400	SER	0	-0.011	0.000	43.132	0.006	0.006	0.000	0.000	0.000	0.000
308	A	401	VAL	0	0.001	0.002	37.970	0.004	0.004	0.000	0.000	0.000	0.000
309	A	402	THR	0	-0.019	-0.014	38.325	0.002	0.002	0.000	0.000	0.000	0.000
310	A	403	PHE	0	-0.003	-0.006	38.950	0.005	0.005	0.000	0.000	0.000	0.000
311	A	404	GLU	-1	-0.790	-0.873	39.123	0.022	0.022	0.000	0.000	0.000	0.000
312	A	405	LYS	1	0.932	0.977	30.761	-0.027	-0.027	0.000	0.000	0.000	0.000
313	A	406	ALA	0	0.014	0.007	35.818	0.007	0.007	0.000	0.000	0.000	0.000
314	A	407	LEU	0	-0.035	-0.007	37.831	0.008	0.008	0.000	0.000	0.000	0.000
315	A	408	ASN	0	-0.100	-0.068	33.812	0.011	0.011	0.000	0.000	0.000	0.000
316	A	409	ALA	0	-0.070	-0.009	32.974	0.006	0.006	0.000	0.000	0.000	0.000
317	A	410	GLY	0	0.026	0.026	32.558	0.009	0.009	0.000	0.000	0.000	0.000
318	A	411	PHE	0	-0.035	-0.019	34.561	0.001	0.001	0.000	0.000	0.000	0.000
319	A	412	ILE	0	0.039	0.002	35.545	0.006	0.006	0.000	0.000	0.000	0.000
320	A	413	GLN	0	-0.047	-0.025	37.914	0.004	0.004	0.000	0.000	0.000	0.000
321	A	414	ALA	0	0.085	0.039	41.725	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	415	THR	0	0.012	-0.009	44.080	-0.003	-0.003	0.000	0.000	0.000	0.000
323	A	416	ASP	-1	-0.794	-0.897	40.680	0.061	0.061	0.000	0.000	0.000	0.000
324	A	417	TYR	0	0.068	0.016	37.574	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	418	VAL	0	0.004	0.001	43.835	-0.005	-0.005	0.000	0.000	0.000	0.000
326	A	419	GLU	-1	-0.965	-0.967	45.409	0.036	0.036	0.000	0.000	0.000	0.000
327	A	420	ILE	0	-0.029	-0.013	41.739	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	421	TRP	0	0.016	0.001	44.771	-0.007	-0.007	0.000	0.000	0.000	0.000
329	A	422	GLN	0	-0.043	-0.019	47.236	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	423	ALA	0	-0.010	-0.002	46.660	-0.003	-0.003	0.000	0.000	0.000	0.000
331	A	424	TYR	0	-0.015	-0.017	46.198	-0.004	-0.004	0.000	0.000	0.000	0.000
332	A	425	LEU	0	0.016	0.002	48.201	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	426	ASP	-1	-0.850	-0.922	51.653	0.011	0.011	0.000	0.000	0.000	0.000
334	A	427	TYR	0	-0.033	-0.039	48.736	-0.003	-0.003	0.000	0.000	0.000	0.000
335	A	428	LEU	0	-0.030	-0.020	49.978	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	429	ARG	1	0.845	0.918	52.940	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	430	ARG	1	0.777	0.878	51.862	-0.003	-0.003	0.000	0.000	0.000	0.000
338	A	431	ARG	1	0.828	0.911	51.692	0.006	0.006	0.000	0.000	0.000	0.000
339	A	432	VAL	0	-0.017	0.006	56.161	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	433	ASP	-1	-0.870	-0.930	59.315	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	434	PHE	0	0.019	-0.025	60.232	0.001	0.001	0.000	0.000	0.000	0.000
342	A	435	LYS	1	0.842	0.933	64.993	0.005	0.005	0.000	0.000	0.000	0.000
343	A	436	GLN	0	-0.034	-0.022	66.583	0.001	0.001	0.000	0.000	0.000	0.000
344	A	437	ASP	-1	-0.807	-0.885	65.626	0.003	0.003	0.000	0.000	0.000	0.000
345	A	438	SER	0	-0.062	-0.025	64.355	0.000	0.000	0.000	0.000	0.000	0.000
346	A	439	SER	0	-0.016	-0.004	60.829	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	440	LYS	1	0.977	0.976	55.860	0.013	0.013	0.000	0.000	0.000	0.000
348	A	441	GLU	-1	-0.845	-0.935	56.066	-0.007	-0.007	0.000	0.000	0.000	0.000
349	A	442	LEU	0	-0.001	-0.007	56.573	0.002	0.002	0.000	0.000	0.000	0.000
350	A	443	GLU	-1	-0.854	-0.922	58.156	0.007	0.007	0.000	0.000	0.000	0.000
351	A	444	GLU	-1	-0.870	-0.918	52.952	-0.005	-0.005	0.000	0.000	0.000	0.000
352	A	445	LEU	0	-0.010	0.000	53.365	0.002	0.002	0.000	0.000	0.000	0.000
353	A	446	ARG	1	0.747	0.853	54.787	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	447	ALA	0	-0.010	-0.003	52.950	0.003	0.003	0.000	0.000	0.000	0.000
355	A	448	ALA	0	-0.010	-0.002	50.582	0.003	0.003	0.000	0.000	0.000	0.000
356	A	449	PHE	0	0.042	0.005	50.925	0.003	0.003	0.000	0.000	0.000	0.000
357	A	450	THR	0	-0.044	-0.010	52.799	0.003	0.003	0.000	0.000	0.000	0.000
358	A	451	ARG	1	0.852	0.895	43.220	-0.016	-0.016	0.000	0.000	0.000	0.000
359	A	452	ALA	0	0.019	0.019	48.232	0.003	0.003	0.000	0.000	0.000	0.000
360	A	453	LEU	0	-0.019	-0.024	48.967	0.003	0.003	0.000	0.000	0.000	0.000
361	A	454	GLU	-1	-0.867	-0.923	48.680	0.042	0.042	0.000	0.000	0.000	0.000
362	A	455	TYR	0	0.031	0.028	39.968	0.004	0.004	0.000	0.000	0.000	0.000
363	A	456	LEU	0	-0.079	-0.063	45.584	0.005	0.005	0.000	0.000	0.000	0.000
364	A	457	LYS	1	0.765	0.886	47.769	-0.050	-0.050	0.000	0.000	0.000	0.000
365	A	458	GLN	0	-0.091	-0.060	45.138	0.006	0.006	0.000	0.000	0.000	0.000
366	A	459	GLU	-1	-0.800	-0.909	40.630	0.053	0.053	0.000	0.000	0.000	0.000
367	A	460	VAL	0	-0.058	-0.025	41.732	0.006	0.006	0.000	0.000	0.000	0.000
368	A	461	GLU	-1	-0.867	-0.927	43.285	0.062	0.062	0.000	0.000	0.000	0.000
369	A	462	GLU	-1	-0.964	-0.971	40.370	0.086	0.086	0.000	0.000	0.000	0.000
370	A	463	ARG	1	0.815	0.912	36.472	-0.088	-0.088	0.000	0.000	0.000	0.000
371	A	464	PHE	0	-0.075	-0.041	39.127	0.005	0.005	0.000	0.000	0.000	0.000
372	A	465	ASN	0	-0.048	-0.013	42.362	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	466	GLU	-1	-0.947	-0.960	45.273	0.072	0.072	0.000	0.000	0.000	0.000
374	A	467	SER	0	-0.025	-0.012	46.866	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	468	GLY	0	0.065	0.015	47.279	0.001	0.001	0.000	0.000	0.000	0.000
376	A	469	ASP	-1	-0.818	-0.911	48.002	0.035	0.035	0.000	0.000	0.000	0.000
377	A	470	PRO	0	0.028	0.035	51.314	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	471	SER	0	0.002	-0.005	54.081	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	472	CYS	0	-0.054	-0.024	55.287	-0.002	-0.002	0.000	0.000	0.000	0.000
380	A	473	VAL	0	0.044	-0.002	53.449	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	474	ILE	0	0.032	0.020	50.872	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	475	MET	0	0.001	-0.003	54.764	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	476	GLN	0	-0.006	0.000	57.713	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	477	ASN	0	0.012	0.017	55.363	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	478	TRP	0	-0.013	0.002	57.016	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	479	ALA	0	0.016	0.002	59.263	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	480	ARG	1	0.824	0.883	59.496	-0.022	-0.022	0.000	0.000	0.000	0.000
388	A	481	ILE	0	-0.035	-0.011	58.415	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	482	GLU	-1	-0.758	-0.878	62.020	0.009	0.009	0.000	0.000	0.000	0.000
390	A	483	ALA	0	0.013	0.005	64.248	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	484	ARG	1	0.905	0.966	66.434	-0.009	-0.009	0.000	0.000	0.000	0.000
392	A	485	LEU	0	-0.087	-0.041	62.408	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	486	CYS	0	0.013	0.032	63.723	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	487	ASN	0	-0.014	-0.004	67.017	0.001	0.001	0.000	0.000	0.000	0.000
395	A	488	ASN	0	-0.058	-0.037	65.113	0.001	0.001	0.000	0.000	0.000	0.000
396	A	489	MET	0	0.070	0.035	67.550	0.001	0.001	0.000	0.000	0.000	0.000
397	A	490	GLN	0	-0.036	-0.021	68.663	0.001	0.001	0.000	0.000	0.000	0.000
398	A	491	LYS	1	0.900	0.940	61.160	-0.017	-0.017	0.000	0.000	0.000	0.000
399	A	492	ALA	0	0.026	0.017	64.540	0.002	0.002	0.000	0.000	0.000	0.000
400	A	493	ARG	1	0.796	0.873	65.499	-0.013	-0.013	0.000	0.000	0.000	0.000
401	A	494	GLU	-1	-0.843	-0.904	64.286	0.020	0.020	0.000	0.000	0.000	0.000
402	A	495	LEU	0	-0.035	-0.011	59.430	0.002	0.002	0.000	0.000	0.000	0.000
403	A	496	TRP	0	0.065	0.006	62.202	0.002	0.002	0.000	0.000	0.000	0.000
404	A	497	ASP	-1	-0.968	-0.962	64.547	0.028	0.028	0.000	0.000	0.000	0.000
405	A	498	SER	0	0.011	-0.005	60.035	0.002	0.002	0.000	0.000	0.000	0.000
406	A	499	ILE	0	-0.034	-0.018	59.534	0.002	0.002	0.000	0.000	0.000	0.000
407	A	500	MET	0	-0.010	-0.007	61.104	0.003	0.003	0.000	0.000	0.000	0.000
408	A	501	THR	0	-0.020	-0.004	61.778	0.001	0.001	0.000	0.000	0.000	0.000
409	A	502	ARG	1	0.895	0.961	55.489	-0.039	-0.039	0.000	0.000	0.000	0.000
410	A	503	GLY	0	-0.007	-0.003	59.789	0.001	0.001	0.000	0.000	0.000	0.000
411	A	504	ASN	0	-0.008	-0.017	58.248	0.001	0.001	0.000	0.000	0.000	0.000
412	A	505	ALA	0	0.022	0.006	62.393	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	506	LYS	1	0.818	0.923	63.141	-0.039	-0.039	0.000	0.000	0.000	0.000
414	A	507	TYR	0	0.059	0.022	59.921	0.000	0.000	0.000	0.000	0.000	0.000
415	A	508	ALA	0	0.022	0.013	65.963	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	509	ASN	0	0.028	-0.009	62.582	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	510	MET	0	0.016	0.023	59.938	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	511	TRP	0	0.031	-0.005	65.384	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	512	LEU	0	-0.018	-0.002	68.871	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	513	GLU	-1	-0.888	-0.914	63.637	0.019	0.019	0.000	0.000	0.000	0.000
421	A	514	TYR	0	-0.050	-0.040	67.051	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	515	TYR	0	0.008	-0.015	68.259	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	516	ASN	0	-0.002	-0.014	69.768	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	517	LEU	0	0.009	0.021	65.827	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	518	GLU	-1	-0.774	-0.883	69.749	0.015	0.015	0.000	0.000	0.000	0.000
426	A	519	ARG	1	0.878	0.923	72.768	-0.015	-0.015	0.000	0.000	0.000	0.000
427	A	520	ALA	0	-0.063	-0.008	71.749	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	521	HIS	0	-0.017	-0.030	69.458	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	522	GLY	0	0.043	0.036	73.352	0.000	0.000	0.000	0.000	0.000	0.000
430	A	523	ASP	-1	-0.843	-0.895	75.063	0.013	0.013	0.000	0.000	0.000	0.000
431	A	524	THR	0	0.079	-0.009	77.957	0.001	0.001	0.000	0.000	0.000	0.000
432	A	525	GLN	0	0.008	0.012	80.169	0.001	0.001	0.000	0.000	0.000	0.000
433	A	526	HIS	0	-0.055	-0.060	74.431	0.002	0.002	0.000	0.000	0.000	0.000
434	A	527	CYS	0	-0.017	0.019	75.620	0.001	0.001	0.000	0.000	0.000	0.000
435	A	528	ARG	1	0.842	0.904	76.609	-0.014	-0.014	0.000	0.000	0.000	0.000
436	A	529	LYS	1	0.846	0.924	75.567	-0.017	-0.017	0.000	0.000	0.000	0.000
437	A	530	ALA	0	0.018	0.015	72.414	0.001	0.001	0.000	0.000	0.000	0.000
438	A	531	LEU	0	0.045	0.014	73.687	0.001	0.001	0.000	0.000	0.000	0.000
439	A	532	HIS	0	-0.005	-0.016	75.866	0.001	0.001	0.000	0.000	0.000	0.000
440	A	533	ARG	1	0.876	0.935	70.115	-0.026	-0.026	0.000	0.000	0.000	0.000
441	A	534	ALA	0	0.086	0.051	71.843	0.001	0.001	0.000	0.000	0.000	0.000
442	A	535	VAL	0	0.003	0.015	72.890	0.001	0.001	0.000	0.000	0.000	0.000
443	A	536	GLN	0	-0.052	-0.016	74.164	0.000	0.000	0.000	0.000	0.000	0.000
444	A	537	CYS	0	-0.082	-0.041	69.449	0.001	0.001	0.000	0.000	0.000	0.000
445	A	538	THR	0	-0.023	-0.016	69.520	0.001	0.001	0.000	0.000	0.000	0.000
446	A	539	SER	0	-0.081	-0.054	67.664	0.000	0.000	0.000	0.000	0.000	0.000
447	A	540	ASP	-1	-0.799	-0.874	65.813	0.034	0.034	0.000	0.000	0.000	0.000
448	A	541	TYR	0	0.010	-0.001	66.195	0.000	0.000	0.000	0.000	0.000	0.000
449	A	542	PRO	0	0.018	0.004	71.500	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	543	GLU	-1	-0.731	-0.846	74.228	0.026	0.026	0.000	0.000	0.000	0.000
451	A	544	HIS	0	-0.045	-0.013	71.532	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	545	VAL	0	0.037	0.011	72.114	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	546	CYS	0	-0.059	-0.020	75.137	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	547	GLU	-1	-0.872	-0.934	77.476	0.019	0.019	0.000	0.000	0.000	0.000
455	A	548	VAL	0	0.005	0.009	74.897	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	549	LEU	0	-0.022	-0.011	78.148	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	550	LEU	0	-0.021	-0.023	79.905	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	551	THR	0	-0.039	-0.029	80.815	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	552	MET	0	-0.007	0.012	80.121	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	553	GLU	-1	-0.745	-0.868	82.240	0.015	0.015	0.000	0.000	0.000	0.000
461	A	554	ARG	1	0.902	0.964	85.269	-0.016	-0.016	0.000	0.000	0.000	0.000
462	A	555	THR	0	-0.061	-0.035	84.222	0.000	0.000	0.000	0.000	0.000	0.000
463	A	556	GLU	-1	-0.929	-0.939	82.715	0.011	0.011	0.000	0.000	0.000	0.000
464	A	557	GLY	0	-0.048	-0.001	86.499	0.000	0.000	0.000	0.000	0.000	0.000
465	A	558	SER	0	-0.046	-0.036	87.526	0.000	0.000	0.000	0.000	0.000	0.000
466	A	559	LEU	0	0.032	0.005	90.188	0.000	0.000	0.000	0.000	0.000	0.000
467	A	560	GLU	-1	-0.865	-0.944	91.098	0.013	0.013	0.000	0.000	0.000	0.000
468	A	561	ASP	-1	-0.828	-0.895	86.335	0.015	0.015	0.000	0.000	0.000	0.000
469	A	562	TRP	0	-0.022	-0.011	86.584	0.001	0.001	0.000	0.000	0.000	0.000
470	A	563	ASP	-1	-0.866	-0.946	88.019	0.016	0.016	0.000	0.000	0.000	0.000
471	A	564	ILE	0	-0.065	-0.038	84.727	0.001	0.001	0.000	0.000	0.000	0.000
472	A	565	ALA	0	-0.006	0.003	83.921	0.001	0.001	0.000	0.000	0.000	0.000
473	A	566	VAL	0	0.037	0.036	84.247	0.001	0.001	0.000	0.000	0.000	0.000
474	A	567	GLN	0	0.025	0.035	86.300	0.000	0.000	0.000	0.000	0.000	0.000
475	A	568	LYS	1	0.878	0.949	80.608	-0.020	-0.020	0.000	0.000	0.000	0.000
476	A	569	THR	0	-0.010	-0.032	80.419	0.001	0.001	0.000	0.000	0.000	0.000
477	A	570	GLU	-1	-0.902	-0.936	82.066	0.020	0.020	0.000	0.000	0.000	0.000
478	A	571	THR	0	-0.080	-0.056	82.655	0.001	0.001	0.000	0.000	0.000	0.000
479	A	572	ARG	1	0.866	0.937	72.705	-0.028	-0.028	0.000	0.000	0.000	0.000
480	A	573	LEU	0	0.049	-0.001	78.529	0.001	0.001	0.000	0.000	0.000	0.000
481	A	574	ALA	0	-0.015	0.013	80.436	0.001	0.001	0.000	0.000	0.000	0.000
482	A	575	ARG	1	0.850	0.915	77.547	-0.028	-0.028	0.000	0.000	0.000	0.000
483	A	576	VAL	0	0.015	0.001	75.225	0.001	0.001	0.000	0.000	0.000	0.000
484	A	577	ASN	0	0.028	-0.001	77.267	0.002	0.002	0.000	0.000	0.000	0.000
485	A	578	GLU	-1	-0.794	-0.849	79.593	0.031	0.031	0.000	0.000	0.000	0.000
486	A	579	GLN	0	-0.041	-0.025	73.978	0.001	0.001	0.000	0.000	0.000	0.000
487	A	580	ARG	1	0.802	0.856	74.000	-0.028	-0.028	0.000	0.000	0.000	0.000
488	A	581	MET	0	-0.001	-0.002	76.389	0.000	0.000	0.000	0.000	0.000	0.000
489	A	582	LYS	1	0.909	0.956	77.155	-0.032	-0.032	0.000	0.000	0.000	0.000
490	A	583	ALA	0	-0.063	-0.033	73.128	0.001	0.001	0.000	0.000	0.000	0.000
491	A	584	ALA	0	0.054	0.029	74.764	0.001	0.001	0.000	0.000	0.000	0.000
492	A	585	GLU	-1	-0.916	-0.959	76.673	0.032	0.032	0.000	0.000	0.000	0.000
493	A	586	LYS	1	0.890	0.930	71.932	-0.040	-0.040	0.000	0.000	0.000	0.000
494	A	587	GLU	-1	-0.935	-0.953	71.953	0.041	0.041	0.000	0.000	0.000	0.000
495	A	588	ALA	0	0.036	0.013	74.269	0.001	0.001	0.000	0.000	0.000	0.000
496	A	589	ALA	0	-0.021	-0.017	77.123	0.000	0.000	0.000	0.000	0.000	0.000
497	A	590	LEU	0	-0.024	-0.013	69.804	0.001	0.001	0.000	0.000	0.000	0.000
498	A	591	VAL	0	0.033	0.010	73.963	0.001	0.001	0.000	0.000	0.000	0.000
499	A	592	GLN	0	0.015	0.018	75.527	0.000	0.000	0.000	0.000	0.000	0.000
500	A	593	GLN	0	-0.042	-0.020	73.534	0.001	0.001	0.000	0.000	0.000	0.000
501	A	594	GLU	-1	-0.864	-0.937	71.379	0.049	0.049	0.000	0.000	0.000	0.000
502	A	595	GLU	-1	-0.929	-0.951	74.588	0.037	0.037	0.000	0.000	0.000	0.000
503	A	596	GLU	-1	-0.797	-0.911	77.761	0.038	0.038	0.000	0.000	0.000	0.000
504	A	597	LYS	1	0.833	0.904	70.952	-0.047	-0.047	0.000	0.000	0.000	0.000
505	A	598	ALA	0	-0.065	-0.037	74.979	0.001	0.001	0.000	0.000	0.000	0.000
506	A	599	GLU	-1	-0.847	-0.876	76.201	0.036	0.036	0.000	0.000	0.000	0.000
507	A	600	GLN	0	-0.063	-0.048	77.614	0.001	0.001	0.000	0.000	0.000	0.000
508	A	601	ARG	1	0.917	0.957	71.314	-0.047	-0.047	0.000	0.000	0.000	0.000
509	A	602	LYS	1	0.809	0.904	76.934	-0.036	-0.036	0.000	0.000	0.000	0.000
510	A	603	ARG	1	0.877	0.924	79.843	-0.037	-0.037	0.000	0.000	0.000	0.000
511	A	604	ALA	0	0.021	0.024	78.135	0.000	0.000	0.000	0.000	0.000	0.000
512	A	605	ARG	1	0.831	0.910	76.722	-0.041	-0.041	0.000	0.000	0.000	0.000
513	A	606	ALA	0	0.027	0.026	76.343	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	607	GLU	-1	-0.827	-0.906	75.915	0.043	0.043	0.000	0.000	0.000	0.000
515	A	608	LYS	1	0.939	0.973	75.707	-0.042	-0.042	0.000	0.000	0.000	0.000
516	A	609	LYS	1	0.896	0.930	71.490	-0.050	-0.050	0.000	0.000	0.000	0.000
517	A	610	ALA	0	0.025	0.025	72.404	0.001	0.001	0.000	0.000	0.000	0.000
518	A	611	LEU	0	0.013	0.012	66.978	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)