FMO DATABASE

FMODB ID: KGK53

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	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	518
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9713838.439758
FMO2-HF: Nuclear repulsion	9498396.796604
FMO2-HF: Total energy	-215441.643154
FMO2-MP2: Total energy	-216066.773227

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.
-47.713	-41.393	17.763	-11.349	-12.732	-0.088

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 : -0.080 / 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	-0.003	0.012	3.674	-1.399	0.801	-0.002	-1.031	-1.167	0.000
4	A	97	GLU	-1	-0.829	-0.909	3.546	2.519	3.621	0.020	-0.371	-0.751	0.002
5	A	98	ILE	0	-0.023	-0.002	3.171	-2.051	-0.850	0.170	-0.429	-0.942	0.002
6	A	99	GLU	-1	-0.869	-0.929	6.600	0.628	0.628	0.000	0.000	0.000	0.000
7	A	100	ARG	1	0.784	0.873	8.337	-2.819	-2.819	0.000	0.000	0.000	0.000
8	A	101	LEU	0	0.003	0.003	7.040	-0.177	-0.177	0.000	0.000	0.000	0.000
9	A	102	GLU	-1	-0.783	-0.897	10.592	-0.880	-0.880	0.000	0.000	0.000	0.000
10	A	103	GLU	-1	-0.967	-0.976	12.632	0.861	0.861	0.000	0.000	0.000	0.000
11	A	104	GLN	0	0.049	0.046	13.113	0.091	0.091	0.000	0.000	0.000	0.000
12	A	105	LEU	0	-0.017	-0.025	14.089	-0.105	-0.105	0.000	0.000	0.000	0.000
13	A	106	SER	0	-0.135	-0.080	16.553	-0.079	-0.079	0.000	0.000	0.000	0.000
14	A	107	ILE	0	-0.028	-0.008	18.106	-0.051	-0.051	0.000	0.000	0.000	0.000
15	A	108	ASN	0	-0.017	-0.020	19.102	-0.084	-0.084	0.000	0.000	0.000	0.000
16	A	109	VAL	0	0.051	0.035	19.081	0.020	0.020	0.000	0.000	0.000	0.000
17	A	110	TYR	0	-0.009	-0.004	20.368	-0.058	-0.058	0.000	0.000	0.000	0.000
18	A	111	ASP	-1	-0.821	-0.906	16.642	0.631	0.631	0.000	0.000	0.000	0.000
19	A	112	TYR	0	0.021	0.003	17.003	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	113	ASN	0	0.007	-0.002	15.270	-0.110	-0.110	0.000	0.000	0.000	0.000
21	A	114	CYS	0	-0.015	0.015	12.759	0.095	0.095	0.000	0.000	0.000	0.000
22	A	115	HIS	0	-0.027	-0.018	12.229	-0.071	-0.071	0.000	0.000	0.000	0.000
23	A	116	VAL	0	0.026	0.009	12.269	-0.136	-0.136	0.000	0.000	0.000	0.000
24	A	117	ASP	-1	-0.879	-0.933	9.250	0.586	0.586	0.000	0.000	0.000	0.000
25	A	118	LEU	0	-0.009	0.009	7.705	-0.015	-0.015	0.000	0.000	0.000	0.000
26	A	119	ILE	0	-0.012	-0.009	7.857	-0.605	-0.605	0.000	0.000	0.000	0.000
27	A	120	ARG	1	0.860	0.911	7.745	-0.636	-0.636	0.000	0.000	0.000	0.000
28	A	121	LEU	0	-0.009	-0.003	2.549	-2.881	-1.427	0.827	-0.763	-1.517	0.006
29	A	122	LEU	0	-0.031	-0.020	4.035	-3.234	-3.057	0.000	-0.049	-0.127	0.000
30	A	123	ARG	1	0.796	0.868	6.701	0.726	0.726	0.000	0.000	0.000	0.000
31	A	124	LEU	0	-0.072	-0.023	2.381	-0.161	0.640	0.446	-0.316	-0.931	0.002
32	A	125	GLU	-1	-0.867	-0.940	1.792	-39.467	-40.168	16.303	-8.369	-7.233	-0.100
33	A	126	GLY	0	-0.003	0.012	4.325	1.559	1.645	-0.001	-0.021	-0.064	0.000
34	A	127	GLU	-1	-0.813	-0.877	7.738	-0.896	-0.896	0.000	0.000	0.000	0.000
35	A	128	LEU	0	0.048	0.005	9.674	0.345	0.345	0.000	0.000	0.000	0.000
36	A	129	THR	0	-0.078	-0.051	12.834	0.297	0.297	0.000	0.000	0.000	0.000
37	A	130	LYS	1	0.811	0.876	9.145	1.474	1.474	0.000	0.000	0.000	0.000
38	A	131	VAL	0	-0.003	0.015	9.804	0.216	0.216	0.000	0.000	0.000	0.000
39	A	132	ARG	1	0.865	0.931	12.104	0.984	0.984	0.000	0.000	0.000	0.000
40	A	133	MET	0	-0.022	-0.008	15.583	0.155	0.155	0.000	0.000	0.000	0.000
41	A	134	ALA	0	0.027	0.007	12.693	0.137	0.137	0.000	0.000	0.000	0.000
42	A	135	ARG	1	0.814	0.878	12.931	1.100	1.100	0.000	0.000	0.000	0.000
43	A	136	GLN	0	-0.029	-0.018	16.245	0.067	0.067	0.000	0.000	0.000	0.000
44	A	137	LYS	1	0.804	0.889	17.763	0.247	0.247	0.000	0.000	0.000	0.000
45	A	138	MET	0	0.043	0.038	16.254	0.078	0.078	0.000	0.000	0.000	0.000
46	A	139	SER	0	-0.049	-0.030	18.676	0.035	0.035	0.000	0.000	0.000	0.000
47	A	140	GLU	-1	-0.849	-0.898	21.553	-0.139	-0.139	0.000	0.000	0.000	0.000
48	A	141	ILE	0	-0.043	-0.013	20.587	0.020	0.020	0.000	0.000	0.000	0.000
49	A	142	PHE	0	-0.019	-0.009	19.999	0.034	0.034	0.000	0.000	0.000	0.000
50	A	143	PRO	0	-0.043	-0.011	23.564	-0.036	-0.036	0.000	0.000	0.000	0.000
51	A	144	LEU	0	-0.036	-0.021	19.526	0.016	0.016	0.000	0.000	0.000	0.000
52	A	145	THR	0	0.011	-0.033	20.788	-0.009	-0.009	0.000	0.000	0.000	0.000
53	A	146	GLU	-1	-0.815	-0.926	22.234	-0.195	-0.195	0.000	0.000	0.000	0.000
54	A	147	GLU	-1	-0.780	-0.883	18.692	-0.153	-0.153	0.000	0.000	0.000	0.000
55	A	148	LEU	0	-0.002	0.006	16.728	-0.069	-0.069	0.000	0.000	0.000	0.000
56	A	149	TRP	0	-0.008	0.001	18.265	-0.093	-0.093	0.000	0.000	0.000	0.000
57	A	150	LEU	0	-0.022	-0.009	20.575	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	151	GLU	-1	-0.839	-0.901	13.143	-0.870	-0.870	0.000	0.000	0.000	0.000
59	A	152	TRP	0	-0.046	-0.030	16.078	-0.076	-0.076	0.000	0.000	0.000	0.000
60	A	153	LEU	0	-0.004	-0.016	17.421	-0.058	-0.058	0.000	0.000	0.000	0.000
61	A	154	HIS	0	-0.047	-0.044	17.918	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	155	ASP	-1	-0.735	-0.810	13.289	-1.363	-1.363	0.000	0.000	0.000	0.000
63	A	156	GLU	-1	-0.794	-0.886	16.663	-0.811	-0.811	0.000	0.000	0.000	0.000
64	A	157	ILE	0	-0.040	-0.026	19.517	0.021	0.021	0.000	0.000	0.000	0.000
65	A	158	SER	0	-0.103	-0.050	17.513	-0.018	-0.018	0.000	0.000	0.000	0.000
66	A	159	MET	0	-0.006	-0.005	14.978	-0.059	-0.059	0.000	0.000	0.000	0.000
67	A	160	ALA	0	-0.063	-0.018	19.473	0.027	0.027	0.000	0.000	0.000	0.000
68	A	161	GLN	0	-0.093	-0.053	20.461	0.035	0.035	0.000	0.000	0.000	0.000
69	A	162	ASP	-1	-0.871	-0.935	25.042	-0.380	-0.380	0.000	0.000	0.000	0.000
70	A	163	GLY	0	-0.056	-0.035	27.746	0.006	0.006	0.000	0.000	0.000	0.000
71	A	164	LEU	0	-0.045	-0.030	28.304	0.019	0.019	0.000	0.000	0.000	0.000
72	A	165	ASP	-1	-0.774	-0.890	24.228	-0.586	-0.586	0.000	0.000	0.000	0.000
73	A	166	ARG	1	0.827	0.922	26.180	0.342	0.342	0.000	0.000	0.000	0.000
74	A	167	GLU	-1	-0.892	-0.965	28.555	-0.279	-0.279	0.000	0.000	0.000	0.000
75	A	168	HIS	0	0.004	0.009	24.573	0.027	0.027	0.000	0.000	0.000	0.000
76	A	169	VAL	0	0.013	0.011	23.296	0.003	0.003	0.000	0.000	0.000	0.000
77	A	170	TYR	0	-0.025	-0.012	25.537	0.024	0.024	0.000	0.000	0.000	0.000
78	A	171	ASP	-1	-0.871	-0.933	27.696	-0.262	-0.262	0.000	0.000	0.000	0.000
79	A	172	LEU	0	-0.051	-0.013	20.672	0.024	0.024	0.000	0.000	0.000	0.000
80	A	173	PHE	0	0.030	0.006	25.087	0.019	0.019	0.000	0.000	0.000	0.000
81	A	174	GLU	-1	-0.827	-0.875	27.247	-0.171	-0.171	0.000	0.000	0.000	0.000
82	A	175	LYS	1	0.910	0.949	23.202	0.295	0.295	0.000	0.000	0.000	0.000
83	A	176	ALA	0	0.037	0.025	24.637	0.023	0.023	0.000	0.000	0.000	0.000
84	A	177	VAL	0	-0.068	-0.036	26.174	0.025	0.025	0.000	0.000	0.000	0.000
85	A	178	LYS	1	0.800	0.902	28.989	0.197	0.197	0.000	0.000	0.000	0.000
86	A	179	ASP	-1	-0.769	-0.864	25.810	-0.105	-0.105	0.000	0.000	0.000	0.000
87	A	180	TYR	0	-0.014	-0.035	25.755	0.024	0.024	0.000	0.000	0.000	0.000
88	A	181	ILE	0	0.007	0.022	30.144	-0.017	-0.017	0.000	0.000	0.000	0.000
89	A	182	CYS	0	-0.011	0.002	27.647	0.000	0.000	0.000	0.000	0.000	0.000
90	A	183	PRO	0	0.009	-0.006	29.552	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	184	ASN	0	0.001	0.006	26.860	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	185	ILE	0	0.022	0.018	24.381	-0.020	-0.020	0.000	0.000	0.000	0.000
93	A	186	TRP	0	-0.001	-0.016	27.587	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	187	LEU	0	0.012	0.012	30.311	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	188	GLU	-1	-0.862	-0.912	24.515	-0.385	-0.385	0.000	0.000	0.000	0.000
96	A	189	TYR	0	-0.051	-0.050	28.252	-0.017	-0.017	0.000	0.000	0.000	0.000
97	A	190	GLY	0	0.023	0.004	29.838	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	191	GLN	0	0.026	0.010	30.378	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	192	TYR	0	0.056	0.029	26.251	0.005	0.005	0.000	0.000	0.000	0.000
100	A	193	SER	0	-0.050	-0.045	29.640	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	194	VAL	0	0.021	0.011	32.758	0.007	0.007	0.000	0.000	0.000	0.000
102	A	195	GLY	0	-0.020	-0.008	31.844	0.006	0.006	0.000	0.000	0.000	0.000
103	A	196	GLY	0	0.026	0.013	32.913	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	197	ILE	0	-0.039	-0.019	34.803	0.017	0.017	0.000	0.000	0.000	0.000
105	A	198	GLY	0	-0.028	-0.010	38.119	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	199	GLN	0	0.023	0.008	33.983	0.002	0.002	0.000	0.000	0.000	0.000
107	A	200	LYS	1	0.908	0.940	39.175	0.178	0.178	0.000	0.000	0.000	0.000
108	A	201	GLY	0	0.062	0.038	40.461	0.010	0.010	0.000	0.000	0.000	0.000
109	A	202	GLY	0	0.013	0.013	38.196	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	203	LEU	0	-0.001	-0.001	38.828	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	204	GLU	-1	-0.894	-0.962	41.407	-0.166	-0.166	0.000	0.000	0.000	0.000
112	A	205	LYS	1	0.867	0.952	32.988	0.251	0.251	0.000	0.000	0.000	0.000
113	A	206	VAL	0	0.049	0.035	36.168	0.001	0.001	0.000	0.000	0.000	0.000
114	A	207	ARG	1	0.825	0.871	37.689	0.153	0.153	0.000	0.000	0.000	0.000
115	A	208	SER	0	-0.056	-0.015	38.635	0.005	0.005	0.000	0.000	0.000	0.000
116	A	209	VAL	0	-0.031	-0.001	33.688	0.006	0.006	0.000	0.000	0.000	0.000
117	A	210	PHE	0	0.062	0.037	35.183	0.005	0.005	0.000	0.000	0.000	0.000
118	A	211	GLU	-1	-0.794	-0.854	37.842	-0.112	-0.112	0.000	0.000	0.000	0.000
119	A	212	ARG	1	0.796	0.880	34.664	0.187	0.187	0.000	0.000	0.000	0.000
120	A	213	ALA	0	0.063	0.048	35.193	0.008	0.008	0.000	0.000	0.000	0.000
121	A	214	LEU	0	-0.007	-0.011	36.674	0.009	0.009	0.000	0.000	0.000	0.000
122	A	215	SER	0	-0.111	-0.068	39.560	0.009	0.009	0.000	0.000	0.000	0.000
123	A	216	SER	0	-0.021	-0.004	35.694	0.005	0.005	0.000	0.000	0.000	0.000
124	A	217	VAL	0	-0.022	-0.019	34.083	0.007	0.007	0.000	0.000	0.000	0.000
125	A	218	GLY	0	0.033	0.028	37.578	0.003	0.003	0.000	0.000	0.000	0.000
126	A	219	LEU	0	-0.006	-0.002	40.607	0.003	0.003	0.000	0.000	0.000	0.000
127	A	220	HIS	0	-0.011	-0.008	34.507	0.006	0.006	0.000	0.000	0.000	0.000
128	A	221	MET	0	0.008	0.004	38.973	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	222	THR	0	0.040	0.016	36.228	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	223	LYS	1	0.892	0.950	28.446	0.123	0.123	0.000	0.000	0.000	0.000
131	A	224	GLY	0	0.009	0.009	35.020	-0.011	-0.011	0.000	0.000	0.000	0.000
132	A	225	LEU	0	-0.026	0.008	37.564	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	226	ALA	0	0.092	0.039	34.591	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	227	LEU	0	-0.047	-0.019	33.678	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	228	TRP	0	-0.030	-0.036	36.979	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	229	GLU	-1	-0.896	-0.941	38.210	-0.133	-0.133	0.000	0.000	0.000	0.000
137	A	230	ALA	0	0.049	0.023	35.482	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	231	TYR	0	-0.077	-0.051	37.462	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	232	ARG	1	0.805	0.862	39.999	0.116	0.116	0.000	0.000	0.000	0.000
140	A	233	GLU	-1	-0.911	-0.945	36.464	-0.200	-0.200	0.000	0.000	0.000	0.000
141	A	234	PHE	0	0.014	0.000	38.306	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	235	GLU	-1	-0.752	-0.849	40.173	-0.144	-0.144	0.000	0.000	0.000	0.000
143	A	236	SER	0	-0.054	-0.028	43.148	0.005	0.005	0.000	0.000	0.000	0.000
144	A	237	ALA	0	-0.010	0.003	41.005	0.002	0.002	0.000	0.000	0.000	0.000
145	A	238	ILE	0	-0.063	-0.027	42.203	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	239	VAL	0	-0.128	-0.074	44.894	0.006	0.006	0.000	0.000	0.000	0.000
147	A	240	GLU	-1	-0.866	-0.910	48.583	-0.126	-0.126	0.000	0.000	0.000	0.000
148	A	241	ALA	0	0.052	0.012	51.235	0.005	0.005	0.000	0.000	0.000	0.000
149	A	242	ALA	0	-0.001	-0.008	54.029	0.002	0.002	0.000	0.000	0.000	0.000
150	A	243	ARG	1	0.852	0.913	49.860	0.114	0.114	0.000	0.000	0.000	0.000
151	A	244	LEU	0	0.119	0.082	50.112	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	245	GLU	-1	-0.818	-0.905	51.463	-0.086	-0.086	0.000	0.000	0.000	0.000
153	A	246	LYS	1	0.783	0.879	44.598	0.132	0.132	0.000	0.000	0.000	0.000
154	A	247	VAL	0	0.050	0.019	46.439	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	248	HIS	0	0.074	0.055	48.327	0.001	0.001	0.000	0.000	0.000	0.000
156	A	249	SER	0	-0.074	-0.033	49.729	0.002	0.002	0.000	0.000	0.000	0.000
157	A	250	LEU	0	-0.042	-0.019	43.603	0.003	0.003	0.000	0.000	0.000	0.000
158	A	251	PHE	0	0.077	0.043	46.992	0.002	0.002	0.000	0.000	0.000	0.000
159	A	252	ARG	1	0.777	0.884	48.774	0.086	0.086	0.000	0.000	0.000	0.000
160	A	253	ARG	1	0.791	0.875	45.263	0.109	0.109	0.000	0.000	0.000	0.000
161	A	254	GLN	0	0.048	0.027	43.723	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	255	LEU	0	-0.004	0.001	46.788	0.005	0.005	0.000	0.000	0.000	0.000
163	A	256	ALA	0	-0.055	-0.022	49.769	0.005	0.005	0.000	0.000	0.000	0.000
164	A	257	ILE	0	-0.048	-0.027	44.891	0.004	0.004	0.000	0.000	0.000	0.000
165	A	258	PRO	0	-0.060	-0.018	46.606	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	259	LEU	0	-0.005	-0.023	41.140	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	260	TYR	0	0.015	-0.014	40.826	0.006	0.006	0.000	0.000	0.000	0.000
168	A	261	ASP	-1	-0.886	-0.940	41.690	-0.081	-0.081	0.000	0.000	0.000	0.000
169	A	262	MET	0	-0.024	0.011	44.276	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	263	GLU	-1	-0.898	-0.966	46.527	-0.060	-0.060	0.000	0.000	0.000	0.000
171	A	264	ALA	0	-0.018	-0.003	45.017	0.000	0.000	0.000	0.000	0.000	0.000
172	A	265	THR	0	0.024	0.013	44.603	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	266	PHE	0	-0.022	-0.010	46.992	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	267	ALA	0	-0.010	-0.008	49.815	0.000	0.000	0.000	0.000	0.000	0.000
175	A	268	GLU	-1	-0.829	-0.886	45.088	-0.113	-0.113	0.000	0.000	0.000	0.000
176	A	269	TYR	0	-0.069	-0.060	48.893	0.001	0.001	0.000	0.000	0.000	0.000
177	A	270	GLU	-1	-0.952	-1.001	51.086	-0.063	-0.063	0.000	0.000	0.000	0.000
178	A	271	GLU	-1	-1.015	-0.989	51.136	-0.094	-0.094	0.000	0.000	0.000	0.000
179	A	272	TRP	0	0.014	-0.001	48.573	0.000	0.000	0.000	0.000	0.000	0.000
180	A	273	SER	0	-0.076	-0.058	52.031	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	274	GLU	-1	-0.948	-0.964	54.996	-0.079	-0.079	0.000	0.000	0.000	0.000
182	A	275	ASP	-1	-0.947	-0.960	57.947	-0.075	-0.075	0.000	0.000	0.000	0.000
183	A	276	PRO	0	-0.001	0.013	58.406	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	277	ILE	0	0.042	0.023	54.799	0.000	0.000	0.000	0.000	0.000	0.000
185	A	278	PRO	0	-0.021	-0.016	57.797	0.004	0.004	0.000	0.000	0.000	0.000
186	A	279	GLU	-1	-0.817	-0.898	59.697	-0.045	-0.045	0.000	0.000	0.000	0.000
187	A	280	SER	0	0.012	-0.001	60.414	0.000	0.000	0.000	0.000	0.000	0.000
188	A	281	VAL	0	0.007	0.003	54.520	0.000	0.000	0.000	0.000	0.000	0.000
189	A	282	ILE	0	0.054	0.036	56.109	0.000	0.000	0.000	0.000	0.000	0.000
190	A	283	GLN	0	-0.066	-0.048	57.636	0.002	0.002	0.000	0.000	0.000	0.000
191	A	284	ASN	0	-0.012	-0.021	55.048	0.005	0.005	0.000	0.000	0.000	0.000
192	A	285	TYR	0	0.109	0.069	50.723	0.000	0.000	0.000	0.000	0.000	0.000
193	A	286	ASN	0	0.013	0.001	53.665	0.001	0.001	0.000	0.000	0.000	0.000
194	A	287	LYS	1	0.794	0.888	55.681	0.047	0.047	0.000	0.000	0.000	0.000
195	A	288	ALA	0	0.001	0.015	50.329	0.003	0.003	0.000	0.000	0.000	0.000
196	A	289	LEU	0	0.062	0.027	50.480	0.001	0.001	0.000	0.000	0.000	0.000
197	A	290	GLN	0	-0.056	-0.024	51.970	0.003	0.003	0.000	0.000	0.000	0.000
198	A	291	GLN	0	-0.024	-0.017	50.212	0.006	0.006	0.000	0.000	0.000	0.000
199	A	292	LEU	0	0.049	0.028	45.290	0.003	0.003	0.000	0.000	0.000	0.000
200	A	293	GLU	-1	-0.817	-0.894	48.327	-0.025	-0.025	0.000	0.000	0.000	0.000
201	A	294	LYS	1	0.789	0.897	50.490	0.035	0.035	0.000	0.000	0.000	0.000
202	A	295	TYR	0	-0.027	-0.070	45.728	0.004	0.004	0.000	0.000	0.000	0.000
203	A	296	LYS	1	0.827	0.929	45.584	0.029	0.029	0.000	0.000	0.000	0.000
204	A	297	PRO	0	0.038	0.022	45.257	0.002	0.002	0.000	0.000	0.000	0.000
205	A	298	TYR	0	-0.044	-0.022	44.529	0.006	0.006	0.000	0.000	0.000	0.000
206	A	299	GLU	-1	-0.734	-0.818	40.040	-0.038	-0.038	0.000	0.000	0.000	0.000
207	A	300	GLU	-1	-0.882	-0.939	40.657	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	301	ALA	0	-0.004	-0.007	41.532	0.004	0.004	0.000	0.000	0.000	0.000
209	A	302	LEU	0	-0.025	-0.013	37.533	0.006	0.006	0.000	0.000	0.000	0.000
210	A	303	LEU	0	-0.035	-0.003	35.815	0.003	0.003	0.000	0.000	0.000	0.000
211	A	304	GLN	0	-0.092	-0.054	37.148	0.006	0.006	0.000	0.000	0.000	0.000
212	A	305	ALA	0	-0.021	0.015	38.092	0.008	0.008	0.000	0.000	0.000	0.000
213	A	306	GLU	-1	-0.847	-0.923	31.621	0.023	0.023	0.000	0.000	0.000	0.000
214	A	307	ALA	0	-0.012	-0.020	30.707	0.007	0.007	0.000	0.000	0.000	0.000
215	A	308	PRO	0	-0.052	0.002	30.826	0.015	0.015	0.000	0.000	0.000	0.000
216	A	309	ARG	1	0.786	0.857	31.970	-0.021	-0.021	0.000	0.000	0.000	0.000
217	A	310	LEU	0	0.035	0.033	36.242	-0.008	-0.008	0.000	0.000	0.000	0.000
218	A	311	ALA	0	0.018	0.004	37.693	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	312	GLU	-1	-0.865	-0.947	39.320	0.032	0.032	0.000	0.000	0.000	0.000
220	A	313	TYR	0	-0.012	-0.028	34.248	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	314	GLN	0	-0.058	-0.027	40.180	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	315	ALA	0	0.031	0.020	42.856	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	316	TYR	0	-0.056	-0.049	41.763	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	317	ILE	0	0.003	-0.006	40.065	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	318	ASP	-1	-0.847	-0.919	44.376	0.007	0.007	0.000	0.000	0.000	0.000
226	A	319	PHE	0	-0.084	-0.036	47.498	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	320	GLU	-1	-0.672	-0.810	44.941	-0.036	-0.036	0.000	0.000	0.000	0.000
228	A	321	MET	0	-0.019	0.003	47.075	0.000	0.000	0.000	0.000	0.000	0.000
229	A	322	LYS	1	0.860	0.943	49.620	0.001	0.001	0.000	0.000	0.000	0.000
230	A	323	ILE	0	-0.061	-0.012	50.097	0.000	0.000	0.000	0.000	0.000	0.000
231	A	324	GLY	0	-0.032	-0.016	51.217	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	325	ASP	-1	-0.845	-0.925	48.118	-0.051	-0.051	0.000	0.000	0.000	0.000
233	A	326	PRO	0	0.005	-0.004	47.639	0.001	0.001	0.000	0.000	0.000	0.000
234	A	327	ALA	0	0.031	0.021	44.516	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	328	ARG	1	0.870	0.917	43.257	0.044	0.044	0.000	0.000	0.000	0.000
236	A	329	ILE	0	-0.029	-0.004	43.377	0.002	0.002	0.000	0.000	0.000	0.000
237	A	330	GLN	0	-0.017	-0.015	41.045	0.003	0.003	0.000	0.000	0.000	0.000
238	A	331	LEU	0	0.007	0.018	37.695	0.001	0.001	0.000	0.000	0.000	0.000
239	A	332	ILE	0	-0.002	0.002	38.530	0.000	0.000	0.000	0.000	0.000	0.000
240	A	333	PHE	0	0.009	-0.008	39.005	0.007	0.007	0.000	0.000	0.000	0.000
241	A	334	GLU	-1	-0.760	-0.836	35.051	-0.059	-0.059	0.000	0.000	0.000	0.000
242	A	335	ARG	1	0.791	0.854	34.347	0.044	0.044	0.000	0.000	0.000	0.000
243	A	336	ALA	0	0.024	0.023	34.034	0.004	0.004	0.000	0.000	0.000	0.000
244	A	337	LEU	0	-0.032	-0.032	33.527	0.010	0.010	0.000	0.000	0.000	0.000
245	A	338	VAL	0	-0.038	-0.003	28.686	0.001	0.001	0.000	0.000	0.000	0.000
246	A	339	GLU	-1	-0.811	-0.875	29.005	0.003	0.003	0.000	0.000	0.000	0.000
247	A	340	ASN	0	-0.069	-0.054	30.515	0.028	0.028	0.000	0.000	0.000	0.000
248	A	341	CYS	0	0.019	0.021	27.399	0.010	0.010	0.000	0.000	0.000	0.000
249	A	342	LEU	0	0.027	0.012	26.866	0.000	0.000	0.000	0.000	0.000	0.000
250	A	343	VAL	0	0.022	0.017	31.251	0.012	0.012	0.000	0.000	0.000	0.000
251	A	344	PRO	0	0.049	0.013	35.064	-0.012	-0.012	0.000	0.000	0.000	0.000
252	A	345	ASP	-1	-0.887	-0.954	37.063	0.044	0.044	0.000	0.000	0.000	0.000
253	A	346	LEU	0	-0.025	0.002	35.951	-0.006	-0.006	0.000	0.000	0.000	0.000
254	A	347	TRP	0	0.068	0.028	32.003	-0.014	-0.014	0.000	0.000	0.000	0.000
255	A	348	ILE	0	-0.050	0.002	38.481	-0.008	-0.008	0.000	0.000	0.000	0.000
256	A	349	ARG	1	0.790	0.848	41.887	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	350	TYR	0	-0.017	-0.022	37.737	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	351	SER	0	0.049	-0.008	41.206	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	352	GLN	0	-0.032	-0.012	42.899	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	353	TYR	0	0.060	0.020	45.179	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	354	LEU	0	0.038	0.022	41.242	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	355	ASP	-1	-0.771	-0.869	45.663	-0.022	-0.022	0.000	0.000	0.000	0.000
263	A	356	ARG	1	0.814	0.915	47.751	0.003	0.003	0.000	0.000	0.000	0.000
264	A	357	GLN	0	-0.035	-0.017	49.499	0.001	0.001	0.000	0.000	0.000	0.000
265	A	358	LEU	0	0.030	0.024	45.216	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	359	LYS	1	0.823	0.908	48.309	0.021	0.021	0.000	0.000	0.000	0.000
267	A	360	VAL	0	0.047	0.025	45.070	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	361	LYS	1	0.915	0.962	44.671	0.054	0.054	0.000	0.000	0.000	0.000
269	A	362	ASP	-1	-0.870	-0.942	41.271	-0.074	-0.074	0.000	0.000	0.000	0.000
270	A	363	LEU	0	-0.005	0.012	40.108	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	364	VAL	0	0.014	0.006	40.321	0.002	0.002	0.000	0.000	0.000	0.000
272	A	365	LEU	0	-0.017	-0.004	40.506	0.005	0.005	0.000	0.000	0.000	0.000
273	A	366	SER	0	-0.047	-0.021	36.292	0.001	0.001	0.000	0.000	0.000	0.000
274	A	367	VAL	0	0.015	0.006	35.858	0.001	0.001	0.000	0.000	0.000	0.000
275	A	368	HIS	0	-0.040	-0.040	36.741	0.010	0.010	0.000	0.000	0.000	0.000
276	A	369	ASN	0	0.003	0.006	32.984	0.014	0.014	0.000	0.000	0.000	0.000
277	A	370	ARG	1	0.769	0.843	31.935	0.075	0.075	0.000	0.000	0.000	0.000
278	A	371	ALA	0	0.035	0.023	32.227	0.007	0.007	0.000	0.000	0.000	0.000
279	A	372	ILE	0	-0.041	-0.016	33.045	0.012	0.012	0.000	0.000	0.000	0.000
280	A	373	ARG	1	0.773	0.875	24.930	0.102	0.102	0.000	0.000	0.000	0.000
281	A	374	ASN	0	-0.004	0.005	28.565	0.012	0.012	0.000	0.000	0.000	0.000
282	A	375	CYS	0	-0.050	-0.009	30.298	0.015	0.015	0.000	0.000	0.000	0.000
283	A	376	PRO	0	0.062	0.033	29.536	0.002	0.002	0.000	0.000	0.000	0.000
284	A	377	TRP	0	0.054	0.039	29.468	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	378	THR	0	-0.011	-0.020	34.396	0.001	0.001	0.000	0.000	0.000	0.000
286	A	379	VAL	0	0.033	0.024	37.638	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	380	ALA	0	0.027	0.013	40.455	-0.008	-0.008	0.000	0.000	0.000	0.000
288	A	381	LEU	0	-0.012	0.001	36.246	-0.008	-0.008	0.000	0.000	0.000	0.000
289	A	382	TRP	0	0.034	0.009	33.927	-0.014	-0.014	0.000	0.000	0.000	0.000
290	A	383	SER	0	0.005	0.001	40.137	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	384	ARG	1	0.831	0.909	42.767	-0.013	-0.013	0.000	0.000	0.000	0.000
292	A	385	TYR	0	0.037	0.022	36.717	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	386	LEU	0	0.016	0.001	41.998	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	387	LEU	0	-0.025	-0.015	44.132	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	388	ALA	0	-0.023	-0.002	43.888	-0.003	-0.003	0.000	0.000	0.000	0.000
296	A	389	MET	0	-0.036	-0.023	40.960	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	390	GLU	-1	-0.801	-0.895	45.098	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	391	ARG	1	0.804	0.883	47.416	0.011	0.011	0.000	0.000	0.000	0.000
299	A	392	HIS	0	-0.006	0.016	46.181	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	393	GLY	0	0.002	0.011	48.575	-0.005	-0.005	0.000	0.000	0.000	0.000
301	A	394	VAL	0	-0.069	-0.034	42.879	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	395	ASP	-1	-0.868	-0.935	45.056	-0.051	-0.051	0.000	0.000	0.000	0.000
303	A	396	HIS	0	0.005	0.007	45.261	0.000	0.000	0.000	0.000	0.000	0.000
304	A	397	GLN	0	0.032	0.005	43.584	0.004	0.004	0.000	0.000	0.000	0.000
305	A	398	VAL	0	0.038	0.023	39.522	0.002	0.002	0.000	0.000	0.000	0.000
306	A	399	ILE	0	0.029	0.021	41.016	0.004	0.004	0.000	0.000	0.000	0.000
307	A	400	SER	0	-0.002	0.004	42.572	0.008	0.008	0.000	0.000	0.000	0.000
308	A	401	VAL	0	0.002	0.002	37.390	0.006	0.006	0.000	0.000	0.000	0.000
309	A	402	THR	0	-0.012	-0.009	37.879	0.003	0.003	0.000	0.000	0.000	0.000
310	A	403	PHE	0	0.009	-0.007	38.638	0.007	0.007	0.000	0.000	0.000	0.000
311	A	404	GLU	-1	-0.775	-0.852	38.999	0.029	0.029	0.000	0.000	0.000	0.000
312	A	405	LYS	1	0.871	0.929	30.529	-0.033	-0.033	0.000	0.000	0.000	0.000
313	A	406	ALA	0	0.018	0.007	35.474	0.009	0.009	0.000	0.000	0.000	0.000
314	A	407	LEU	0	-0.039	-0.010	37.518	0.011	0.011	0.000	0.000	0.000	0.000
315	A	408	ASN	0	-0.086	-0.041	33.858	0.018	0.018	0.000	0.000	0.000	0.000
316	A	409	ALA	0	-0.032	0.007	32.924	0.002	0.002	0.000	0.000	0.000	0.000
317	A	410	GLY	0	0.017	0.015	32.207	0.011	0.011	0.000	0.000	0.000	0.000
318	A	411	PHE	0	-0.040	-0.020	34.157	0.000	0.000	0.000	0.000	0.000	0.000
319	A	412	ILE	0	-0.005	-0.013	35.351	0.012	0.012	0.000	0.000	0.000	0.000
320	A	413	GLN	0	-0.061	-0.033	37.903	0.007	0.007	0.000	0.000	0.000	0.000
321	A	414	ALA	0	0.089	0.043	41.733	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	415	THR	0	0.004	-0.016	43.919	-0.004	-0.004	0.000	0.000	0.000	0.000
323	A	416	ASP	-1	-0.780	-0.875	40.218	0.081	0.081	0.000	0.000	0.000	0.000
324	A	417	TYR	0	0.059	0.010	37.226	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	418	VAL	0	-0.003	0.000	43.617	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	419	GLU	-1	-0.958	-0.966	44.946	0.043	0.043	0.000	0.000	0.000	0.000
327	A	420	ILE	0	-0.018	-0.008	41.284	-0.007	-0.007	0.000	0.000	0.000	0.000
328	A	421	TRP	0	0.038	0.020	44.479	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	422	GLN	0	-0.047	-0.031	46.921	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	423	ALA	0	0.000	0.000	46.425	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	424	TYR	0	-0.015	-0.012	45.868	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	425	LEU	0	0.010	0.003	47.938	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	426	ASP	-1	-0.833	-0.907	51.348	0.012	0.012	0.000	0.000	0.000	0.000
334	A	427	TYR	0	-0.045	-0.037	48.325	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	428	LEU	0	-0.019	-0.016	49.670	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	429	ARG	1	0.830	0.900	52.676	-0.009	-0.009	0.000	0.000	0.000	0.000
337	A	430	ARG	1	0.800	0.885	51.071	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	431	ARG	1	0.796	0.883	51.455	0.011	0.011	0.000	0.000	0.000	0.000
339	A	432	VAL	0	-0.022	0.002	55.732	-0.002	-0.002	0.000	0.000	0.000	0.000
340	A	433	ASP	-1	-0.815	-0.888	58.997	-0.009	-0.009	0.000	0.000	0.000	0.000
341	A	434	PHE	0	0.028	-0.013	59.723	0.000	0.000	0.000	0.000	0.000	0.000
342	A	435	LYS	1	0.775	0.881	64.498	0.010	0.010	0.000	0.000	0.000	0.000
343	A	436	GLN	0	-0.023	-0.006	65.912	0.001	0.001	0.000	0.000	0.000	0.000
344	A	437	ASP	-1	-0.774	-0.847	64.728	0.003	0.003	0.000	0.000	0.000	0.000
345	A	438	SER	0	-0.053	-0.022	63.381	0.000	0.000	0.000	0.000	0.000	0.000
346	A	439	SER	0	-0.001	-0.010	60.507	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	440	LYS	1	0.946	0.974	55.274	0.020	0.020	0.000	0.000	0.000	0.000
348	A	441	GLU	-1	-0.848	-0.939	55.560	-0.012	-0.012	0.000	0.000	0.000	0.000
349	A	442	LEU	0	-0.004	-0.002	56.117	0.002	0.002	0.000	0.000	0.000	0.000
350	A	443	GLU	-1	-0.851	-0.920	57.658	0.009	0.009	0.000	0.000	0.000	0.000
351	A	444	GLU	-1	-0.822	-0.875	51.601	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	445	LEU	0	0.011	0.013	53.030	0.003	0.003	0.000	0.000	0.000	0.000
353	A	446	ARG	1	0.708	0.813	54.628	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	447	ALA	0	0.000	0.007	52.676	0.004	0.004	0.000	0.000	0.000	0.000
355	A	448	ALA	0	-0.010	0.000	50.308	0.004	0.004	0.000	0.000	0.000	0.000
356	A	449	PHE	0	0.034	-0.007	50.782	0.004	0.004	0.000	0.000	0.000	0.000
357	A	450	THR	0	-0.050	-0.026	52.839	0.004	0.004	0.000	0.000	0.000	0.000
358	A	451	ARG	1	0.805	0.861	43.003	-0.022	-0.022	0.000	0.000	0.000	0.000
359	A	452	ALA	0	0.009	0.008	48.205	0.005	0.005	0.000	0.000	0.000	0.000
360	A	453	LEU	0	-0.031	-0.030	48.929	0.005	0.005	0.000	0.000	0.000	0.000
361	A	454	GLU	-1	-0.865	-0.920	48.520	0.059	0.059	0.000	0.000	0.000	0.000
362	A	455	TYR	0	0.043	0.020	39.897	0.005	0.005	0.000	0.000	0.000	0.000
363	A	456	LEU	0	-0.071	-0.056	45.417	0.006	0.006	0.000	0.000	0.000	0.000
364	A	457	LYS	1	0.755	0.889	47.768	-0.072	-0.072	0.000	0.000	0.000	0.000
365	A	458	GLN	0	-0.068	-0.041	44.722	0.009	0.009	0.000	0.000	0.000	0.000
366	A	459	GLU	-1	-0.830	-0.923	40.203	0.072	0.072	0.000	0.000	0.000	0.000
367	A	460	VAL	0	-0.049	-0.021	41.283	0.009	0.009	0.000	0.000	0.000	0.000
368	A	461	GLU	-1	-0.837	-0.908	42.831	0.086	0.086	0.000	0.000	0.000	0.000
369	A	462	GLU	-1	-0.942	-0.971	39.919	0.127	0.127	0.000	0.000	0.000	0.000
370	A	463	ARG	1	0.783	0.897	36.415	-0.117	-0.117	0.000	0.000	0.000	0.000
371	A	464	PHE	0	-0.060	-0.037	39.192	0.007	0.007	0.000	0.000	0.000	0.000
372	A	465	ASN	0	-0.050	-0.012	41.911	0.000	0.000	0.000	0.000	0.000	0.000
373	A	466	GLU	-1	-0.940	-0.967	44.844	0.096	0.096	0.000	0.000	0.000	0.000
374	A	467	SER	0	-0.016	-0.009	46.460	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	468	GLY	0	0.064	0.016	47.030	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	469	ASP	-1	-0.778	-0.888	47.782	0.045	0.045	0.000	0.000	0.000	0.000
377	A	470	PRO	0	0.030	0.036	51.101	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	471	SER	0	0.025	0.013	53.917	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	472	CYS	0	-0.062	-0.021	55.043	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	473	VAL	0	0.036	0.006	53.270	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	474	ILE	0	0.025	0.011	50.587	-0.004	-0.004	0.000	0.000	0.000	0.000
382	A	475	MET	0	0.001	0.001	54.428	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	476	GLN	0	-0.024	-0.011	57.465	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	477	ASN	0	0.008	0.018	54.857	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	478	TRP	0	-0.016	-0.001	56.902	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	479	ALA	0	0.016	0.001	58.978	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	480	ARG	1	0.794	0.855	58.802	-0.029	-0.029	0.000	0.000	0.000	0.000
388	A	481	ILE	0	-0.021	-0.004	57.785	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	482	GLU	-1	-0.731	-0.865	61.624	0.010	0.010	0.000	0.000	0.000	0.000
390	A	483	ALA	0	0.010	0.000	63.854	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	484	ARG	1	0.856	0.936	65.893	-0.011	-0.011	0.000	0.000	0.000	0.000
392	A	485	LEU	0	-0.073	-0.030	62.038	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	486	CYS	0	-0.001	0.021	63.096	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	487	ASN	0	-0.026	-0.011	66.299	0.001	0.001	0.000	0.000	0.000	0.000
395	A	488	ASN	0	-0.060	-0.044	64.644	0.001	0.001	0.000	0.000	0.000	0.000
396	A	489	MET	0	0.067	0.040	67.084	0.002	0.002	0.000	0.000	0.000	0.000
397	A	490	GLN	0	-0.038	-0.010	68.237	0.001	0.001	0.000	0.000	0.000	0.000
398	A	491	LYS	1	0.903	0.933	61.075	-0.022	-0.022	0.000	0.000	0.000	0.000
399	A	492	ALA	0	0.027	0.018	64.139	0.002	0.002	0.000	0.000	0.000	0.000
400	A	493	ARG	1	0.753	0.850	65.405	-0.018	-0.018	0.000	0.000	0.000	0.000
401	A	494	GLU	-1	-0.845	-0.906	64.041	0.027	0.027	0.000	0.000	0.000	0.000
402	A	495	LEU	0	-0.030	-0.008	59.151	0.003	0.003	0.000	0.000	0.000	0.000
403	A	496	TRP	0	0.063	0.007	62.071	0.003	0.003	0.000	0.000	0.000	0.000
404	A	497	ASP	-1	-0.934	-0.955	64.410	0.040	0.040	0.000	0.000	0.000	0.000
405	A	498	SER	0	0.010	0.002	59.860	0.003	0.003	0.000	0.000	0.000	0.000
406	A	499	ILE	0	-0.010	0.001	59.326	0.003	0.003	0.000	0.000	0.000	0.000
407	A	500	MET	0	-0.033	-0.008	60.750	0.004	0.004	0.000	0.000	0.000	0.000
408	A	501	THR	0	-0.015	-0.014	61.660	0.002	0.002	0.000	0.000	0.000	0.000
409	A	502	ARG	1	0.871	0.939	55.006	-0.052	-0.052	0.000	0.000	0.000	0.000
410	A	503	GLY	0	0.022	0.009	59.116	0.002	0.002	0.000	0.000	0.000	0.000
411	A	504	ASN	0	-0.036	-0.039	58.033	0.000	0.000	0.000	0.000	0.000	0.000
412	A	505	ALA	0	0.034	0.013	61.946	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	506	LYS	1	0.806	0.921	62.683	-0.053	-0.053	0.000	0.000	0.000	0.000
414	A	507	TYR	0	0.033	0.009	59.447	0.000	0.000	0.000	0.000	0.000	0.000
415	A	508	ALA	0	0.007	0.001	65.744	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	509	ASN	0	0.027	-0.006	62.660	-0.001	-0.001	0.000	0.000	0.000	0.000
417	A	510	MET	0	-0.005	0.014	59.815	-0.002	-0.002	0.000	0.000	0.000	0.000
418	A	511	TRP	0	0.014	-0.019	65.276	-0.002	-0.002	0.000	0.000	0.000	0.000
419	A	512	LEU	0	-0.012	0.001	68.788	-0.002	-0.002	0.000	0.000	0.000	0.000
420	A	513	GLU	-1	-0.857	-0.896	63.589	0.025	0.025	0.000	0.000	0.000	0.000
421	A	514	TYR	0	-0.057	-0.041	66.857	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	515	TYR	0	0.008	-0.013	68.039	-0.002	-0.002	0.000	0.000	0.000	0.000
423	A	516	ASN	0	-0.015	-0.020	69.658	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	517	LEU	0	0.016	0.024	65.517	-0.002	-0.002	0.000	0.000	0.000	0.000
425	A	518	GLU	-1	-0.756	-0.875	69.407	0.020	0.020	0.000	0.000	0.000	0.000
426	A	519	ARG	1	0.898	0.928	72.287	-0.020	-0.020	0.000	0.000	0.000	0.000
427	A	520	ALA	0	-0.063	-0.011	71.227	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	521	HIS	0	0.012	-0.002	69.314	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	522	GLY	0	0.043	0.031	72.577	0.000	0.000	0.000	0.000	0.000	0.000
430	A	523	ASP	-1	-0.811	-0.876	74.538	0.017	0.017	0.000	0.000	0.000	0.000
431	A	524	THR	0	0.080	0.012	77.628	0.001	0.001	0.000	0.000	0.000	0.000
432	A	525	GLN	0	0.036	0.028	79.814	0.001	0.001	0.000	0.000	0.000	0.000
433	A	526	HIS	0	-0.048	-0.044	73.991	0.003	0.003	0.000	0.000	0.000	0.000
434	A	527	CYS	0	-0.003	0.011	75.334	0.001	0.001	0.000	0.000	0.000	0.000
435	A	528	ARG	1	0.821	0.896	76.362	-0.018	-0.018	0.000	0.000	0.000	0.000
436	A	529	LYS	1	0.832	0.904	75.180	-0.023	-0.023	0.000	0.000	0.000	0.000
437	A	530	ALA	0	0.024	0.016	72.143	0.002	0.002	0.000	0.000	0.000	0.000
438	A	531	LEU	0	0.041	0.020	73.385	0.002	0.002	0.000	0.000	0.000	0.000
439	A	532	HIS	0	0.002	-0.010	75.679	0.002	0.002	0.000	0.000	0.000	0.000
440	A	533	ARG	1	0.876	0.936	69.425	-0.036	-0.036	0.000	0.000	0.000	0.000
441	A	534	ALA	0	0.093	0.047	71.597	0.002	0.002	0.000	0.000	0.000	0.000
442	A	535	VAL	0	0.003	0.003	72.656	0.002	0.002	0.000	0.000	0.000	0.000
443	A	536	GLN	0	-0.033	-0.002	73.595	0.001	0.001	0.000	0.000	0.000	0.000
444	A	537	CYS	0	-0.075	-0.032	68.962	0.002	0.002	0.000	0.000	0.000	0.000
445	A	538	THR	0	-0.009	0.001	69.360	0.002	0.002	0.000	0.000	0.000	0.000
446	A	539	SER	0	-0.060	-0.040	67.668	0.000	0.000	0.000	0.000	0.000	0.000
447	A	540	ASP	-1	-0.788	-0.865	65.836	0.046	0.046	0.000	0.000	0.000	0.000
448	A	541	TYR	0	0.009	-0.008	65.888	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	542	PRO	0	0.011	0.000	71.443	-0.002	-0.002	0.000	0.000	0.000	0.000
450	A	543	GLU	-1	-0.720	-0.845	74.037	0.036	0.036	0.000	0.000	0.000	0.000
451	A	544	HIS	0	-0.039	-0.004	71.685	-0.001	-0.001	0.000	0.000	0.000	0.000
452	A	545	VAL	0	0.021	0.007	71.923	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	546	CYS	0	-0.058	-0.027	75.033	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	547	GLU	-1	-0.840	-0.912	77.594	0.024	0.024	0.000	0.000	0.000	0.000
455	A	548	VAL	0	0.014	0.012	74.919	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	549	LEU	0	-0.010	-0.002	78.107	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	550	LEU	0	-0.010	-0.006	79.769	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	551	THR	0	-0.075	-0.065	80.557	-0.001	-0.001	0.000	0.000	0.000	0.000
459	A	552	MET	0	-0.002	0.018	79.757	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	553	GLU	-1	-0.757	-0.868	82.030	0.020	0.020	0.000	0.000	0.000	0.000
461	A	554	ARG	1	0.869	0.949	84.036	-0.022	-0.022	0.000	0.000	0.000	0.000
462	A	555	THR	0	-0.104	-0.070	83.960	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	556	GLU	-1	-0.899	-0.921	82.083	0.015	0.015	0.000	0.000	0.000	0.000
464	A	557	GLY	0	-0.035	-0.005	85.926	0.000	0.000	0.000	0.000	0.000	0.000
465	A	558	SER	0	-0.056	-0.039	87.175	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	559	LEU	0	0.000	-0.003	89.790	0.000	0.000	0.000	0.000	0.000	0.000
467	A	560	GLU	-1	-0.847	-0.938	90.759	0.018	0.018	0.000	0.000	0.000	0.000
468	A	561	ASP	-1	-0.843	-0.902	85.783	0.020	0.020	0.000	0.000	0.000	0.000
469	A	562	TRP	0	-0.005	-0.005	86.315	0.001	0.001	0.000	0.000	0.000	0.000
470	A	563	ASP	-1	-0.878	-0.946	87.689	0.021	0.021	0.000	0.000	0.000	0.000
471	A	564	ILE	0	-0.065	-0.039	84.389	0.001	0.001	0.000	0.000	0.000	0.000
472	A	565	ALA	0	-0.003	-0.002	83.545	0.001	0.001	0.000	0.000	0.000	0.000
473	A	566	VAL	0	0.027	0.032	83.895	0.001	0.001	0.000	0.000	0.000	0.000
474	A	567	GLN	0	0.029	0.037	85.581	0.001	0.001	0.000	0.000	0.000	0.000
475	A	568	LYS	1	0.881	0.954	80.175	-0.027	-0.027	0.000	0.000	0.000	0.000
476	A	569	THR	0	-0.017	-0.030	80.098	0.001	0.001	0.000	0.000	0.000	0.000
477	A	570	GLU	-1	-0.892	-0.940	81.676	0.028	0.028	0.000	0.000	0.000	0.000
478	A	571	THR	0	-0.073	-0.048	81.959	0.001	0.001	0.000	0.000	0.000	0.000
479	A	572	ARG	1	0.819	0.911	72.345	-0.039	-0.039	0.000	0.000	0.000	0.000
480	A	573	LEU	0	0.056	0.007	78.435	0.002	0.002	0.000	0.000	0.000	0.000
481	A	574	ALA	0	0.000	0.019	80.310	0.001	0.001	0.000	0.000	0.000	0.000
482	A	575	ARG	1	0.853	0.915	77.457	-0.039	-0.039	0.000	0.000	0.000	0.000
483	A	576	VAL	0	0.027	0.004	74.842	0.002	0.002	0.000	0.000	0.000	0.000
484	A	577	ASN	0	-0.006	-0.012	76.710	0.002	0.002	0.000	0.000	0.000	0.000
485	A	578	GLU	-1	-0.811	-0.865	79.238	0.044	0.044	0.000	0.000	0.000	0.000
486	A	579	GLN	0	-0.021	-0.015	73.794	0.001	0.001	0.000	0.000	0.000	0.000
487	A	580	ARG	1	0.795	0.858	73.518	-0.039	-0.039	0.000	0.000	0.000	0.000
488	A	581	MET	0	-0.003	-0.004	75.931	0.001	0.001	0.000	0.000	0.000	0.000
489	A	582	LYS	1	0.879	0.938	76.719	-0.043	-0.043	0.000	0.000	0.000	0.000
490	A	583	ALA	0	-0.049	-0.024	72.618	0.002	0.002	0.000	0.000	0.000	0.000
491	A	584	ALA	0	0.077	0.036	74.509	0.001	0.001	0.000	0.000	0.000	0.000
492	A	585	GLU	-1	-0.929	-0.964	76.411	0.044	0.044	0.000	0.000	0.000	0.000
493	A	586	LYS	1	0.910	0.944	71.868	-0.056	-0.056	0.000	0.000	0.000	0.000
494	A	587	GLU	-1	-0.935	-0.952	72.016	0.056	0.056	0.000	0.000	0.000	0.000
495	A	588	ALA	0	0.032	0.012	74.181	0.001	0.001	0.000	0.000	0.000	0.000
496	A	589	ALA	0	-0.017	-0.014	76.984	0.000	0.000	0.000	0.000	0.000	0.000
497	A	590	LEU	0	-0.012	0.000	69.582	0.001	0.001	0.000	0.000	0.000	0.000
498	A	591	VAL	0	0.014	0.005	73.860	0.001	0.001	0.000	0.000	0.000	0.000
499	A	592	GLN	0	0.013	-0.002	75.286	0.000	0.000	0.000	0.000	0.000	0.000
500	A	593	GLN	0	-0.035	-0.005	73.174	0.002	0.002	0.000	0.000	0.000	0.000
501	A	594	GLU	-1	-0.818	-0.913	71.019	0.068	0.068	0.000	0.000	0.000	0.000
502	A	595	GLU	-1	-0.896	-0.944	74.305	0.051	0.051	0.000	0.000	0.000	0.000
503	A	596	GLU	-1	-0.744	-0.852	77.605	0.053	0.053	0.000	0.000	0.000	0.000
504	A	597	LYS	1	0.849	0.914	71.082	-0.066	-0.066	0.000	0.000	0.000	0.000
505	A	598	ALA	0	-0.048	-0.009	75.198	0.001	0.001	0.000	0.000	0.000	0.000
506	A	599	GLU	-1	-0.824	-0.884	76.285	0.050	0.050	0.000	0.000	0.000	0.000
507	A	600	GLN	0	-0.099	-0.060	77.390	0.001	0.001	0.000	0.000	0.000	0.000
508	A	601	ARG	1	0.855	0.908	70.487	-0.066	-0.066	0.000	0.000	0.000	0.000
509	A	602	LYS	1	0.776	0.874	76.426	-0.051	-0.051	0.000	0.000	0.000	0.000
510	A	603	ARG	1	0.850	0.901	79.410	-0.053	-0.053	0.000	0.000	0.000	0.000
511	A	604	ALA	0	0.008	0.019	77.568	0.000	0.000	0.000	0.000	0.000	0.000
512	A	605	ARG	1	0.855	0.924	76.814	-0.056	-0.056	0.000	0.000	0.000	0.000
513	A	606	ALA	0	-0.009	-0.011	76.677	-0.001	-0.001	0.000	0.000	0.000	0.000
514	A	607	GLU	-1	-0.840	-0.896	75.944	0.060	0.060	0.000	0.000	0.000	0.000
515	A	608	LYS	1	0.947	0.975	75.158	-0.059	-0.059	0.000	0.000	0.000	0.000
516	A	609	LYS	1	0.897	0.931	71.068	-0.070	-0.070	0.000	0.000	0.000	0.000
517	A	610	ALA	0	0.028	0.016	72.119	0.000	0.000	0.000	0.000	0.000	0.000
518	A	611	LEU	0	0.001	0.014	67.407	0.002	0.002	0.000	0.000	0.000	0.000

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