FMO DATABASE

FMODB ID: N3M2Q

Calculation Name: 1E9S-L-Xray309

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1E9S

Chain ID: L

ChEMBL ID:

UniProt ID: Q04230

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	430
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-7474305.524563
FMO2-HF: Nuclear repulsion	7308676.510684
FMO2-HF: Total energy	-165629.01388
FMO2-MP2: Total energy	-166117.711176

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(L:71:ACE )

Summations of interaction energy for fragment #1(L:71:ACE )

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.
-3.011	-0.159	2.334	-2.295	-2.889	-0.011

Interaction energy analysis for fragmet #1(L:71:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : -0.005

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	L	73	SER	0	-0.008	0.013	3.878	0.702	1.678	-0.005	-0.432	-0.537	-0.001
4	L	74	VAL	0	0.020	0.012	6.036	0.359	0.359	0.000	0.000	0.000	0.000
5	L	75	GLY	0	0.050	0.027	8.683	-0.162	-0.162	0.000	0.000	0.000	0.000
6	L	76	GLN	0	0.040	0.020	8.230	0.099	0.099	0.000	0.000	0.000	0.000
7	L	77	GLY	0	0.008	0.020	12.646	0.037	0.037	0.000	0.000	0.000	0.000
8	L	78	GLU	-1	-1.021	-1.031	14.193	-0.184	-0.184	0.000	0.000	0.000	0.000
9	L	79	PHE	0	-0.077	-0.032	12.924	0.027	0.027	0.000	0.000	0.000	0.000
10	L	80	GLY	0	0.052	0.042	15.484	-0.021	-0.021	0.000	0.000	0.000	0.000
11	L	81	GLY	0	0.026	0.015	15.495	0.005	0.005	0.000	0.000	0.000	0.000
12	L	82	ALA	0	-0.005	-0.002	10.814	-0.035	-0.035	0.000	0.000	0.000	0.000
13	L	83	PRO	0	0.043	0.007	7.804	-0.022	-0.022	0.000	0.000	0.000	0.000
14	L	84	PHE	0	0.008	-0.024	6.950	-0.177	-0.177	0.000	0.000	0.000	0.000
15	L	85	LYS	1	0.929	0.983	2.523	-4.129	-3.567	0.405	-0.432	-0.535	0.002
16	L	86	ARG	1	0.901	0.937	5.243	0.603	0.683	0.000	-0.011	-0.069	0.000
17	L	87	PHE	0	-0.025	0.005	8.604	-0.075	-0.075	0.000	0.000	0.000	0.000
18	L	88	LEU	0	-0.057	-0.021	12.096	0.070	0.070	0.000	0.000	0.000	0.000
19	L	89	ARG	1	0.907	0.952	14.724	0.176	0.176	0.000	0.000	0.000	0.000
20	L	90	GLY	0	0.033	0.025	17.853	-0.031	-0.031	0.000	0.000	0.000	0.000
21	L	91	THR	0	0.032	0.006	20.416	0.016	0.016	0.000	0.000	0.000	0.000
22	L	92	ARG	1	0.914	0.965	14.995	0.097	0.097	0.000	0.000	0.000	0.000
23	L	93	ILE	0	0.032	0.052	16.894	0.021	0.021	0.000	0.000	0.000	0.000
24	L	94	VAL	0	-0.069	-0.027	17.106	-0.015	-0.015	0.000	0.000	0.000	0.000
25	L	95	SER	0	0.086	0.030	18.791	0.007	0.007	0.000	0.000	0.000	0.000
26	L	96	GLY	0	0.101	0.017	20.338	0.013	0.013	0.000	0.000	0.000	0.000
27	L	97	GLY	0	-0.002	-0.002	23.275	0.010	0.010	0.000	0.000	0.000	0.000
28	L	98	LYS	1	0.960	0.965	16.086	0.073	0.073	0.000	0.000	0.000	0.000
29	L	99	LEU	0	0.084	0.038	21.976	0.009	0.009	0.000	0.000	0.000	0.000
30	L	100	LYS	1	0.959	1.003	24.180	0.067	0.067	0.000	0.000	0.000	0.000
31	L	101	ARG	1	0.902	0.956	20.683	0.041	0.041	0.000	0.000	0.000	0.000
32	L	102	MET	0	-0.069	-0.025	21.787	0.001	0.001	0.000	0.000	0.000	0.000
33	L	103	THR	0	-0.022	-0.026	25.615	0.004	0.004	0.000	0.000	0.000	0.000
34	L	104	ARG	1	0.933	0.986	28.893	0.027	0.027	0.000	0.000	0.000	0.000
35	L	105	GLU	-1	-0.845	-0.924	30.938	-0.017	-0.017	0.000	0.000	0.000	0.000
36	L	106	LYS	1	0.885	0.937	33.675	0.012	0.012	0.000	0.000	0.000	0.000
37	L	107	ALA	0	-0.012	-0.008	36.603	0.000	0.000	0.000	0.000	0.000	0.000
38	L	108	LYS	1	0.983	1.006	38.048	0.013	0.013	0.000	0.000	0.000	0.000
39	L	109	GLN	0	-0.034	-0.026	33.209	0.001	0.001	0.000	0.000	0.000	0.000
40	L	110	VAL	0	0.058	0.059	37.862	0.001	0.001	0.000	0.000	0.000	0.000
41	L	111	THR	0	-0.103	-0.104	34.608	0.000	0.000	0.000	0.000	0.000	0.000
42	L	112	VAL	0	0.057	0.017	32.945	0.000	0.000	0.000	0.000	0.000	0.000
43	L	113	ALA	0	0.050	0.008	31.385	-0.004	-0.004	0.000	0.000	0.000	0.000
44	L	114	GLY	0	0.006	0.003	31.409	-0.004	-0.004	0.000	0.000	0.000	0.000
45	L	115	VAL	0	-0.109	-0.075	28.334	0.003	0.003	0.000	0.000	0.000	0.000
46	L	116	PRO	0	-0.041	0.007	30.072	0.001	0.001	0.000	0.000	0.000	0.000
47	L	117	MET	0	0.047	0.021	31.631	-0.003	-0.003	0.000	0.000	0.000	0.000
48	L	118	PRO	0	-0.043	-0.015	30.590	0.004	0.004	0.000	0.000	0.000	0.000
49	L	119	ARG	1	0.967	0.993	33.548	0.020	0.020	0.000	0.000	0.000	0.000
50	L	120	ASP	-1	-0.901	-0.957	33.833	-0.032	-0.032	0.000	0.000	0.000	0.000
51	L	121	ALA	0	-0.020	-0.031	33.591	-0.001	-0.001	0.000	0.000	0.000	0.000
52	L	122	GLU	-1	-0.741	-0.853	35.716	-0.028	-0.028	0.000	0.000	0.000	0.000
53	L	123	PRO	0	-0.056	-0.020	38.872	-0.001	-0.001	0.000	0.000	0.000	0.000
54	L	124	ARG	1	0.849	0.923	35.506	0.033	0.033	0.000	0.000	0.000	0.000
55	L	125	HIS	0	0.096	0.091	38.099	-0.004	-0.004	0.000	0.000	0.000	0.000
56	L	126	LEU	0	-0.036	-0.014	34.626	-0.003	-0.003	0.000	0.000	0.000	0.000
57	L	127	LEU	0	0.011	0.020	36.163	0.002	0.002	0.000	0.000	0.000	0.000
58	L	128	VAL	0	0.008	-0.011	35.458	-0.005	-0.005	0.000	0.000	0.000	0.000
59	L	129	ASN	0	0.023	0.003	34.666	0.006	0.006	0.000	0.000	0.000	0.000
60	L	130	GLY	0	-0.015	-0.014	34.798	-0.005	-0.005	0.000	0.000	0.000	0.000
61	L	131	ALA	0	0.043	0.027	36.357	0.004	0.004	0.000	0.000	0.000	0.000
62	L	132	THR	0	0.054	0.016	38.615	0.001	0.001	0.000	0.000	0.000	0.000
63	L	133	GLY	0	-0.005	0.002	40.593	-0.001	-0.001	0.000	0.000	0.000	0.000
64	L	134	THR	0	0.036	0.033	35.421	0.000	0.000	0.000	0.000	0.000	0.000
65	L	135	GLY	0	0.006	-0.011	35.823	-0.002	-0.002	0.000	0.000	0.000	0.000
66	L	136	LYS	1	0.869	0.933	37.978	0.057	0.057	0.000	0.000	0.000	0.000
67	L	137	SER	0	0.056	0.027	39.306	0.001	0.001	0.000	0.000	0.000	0.000
68	L	138	VAL	0	-0.030	-0.008	37.922	0.002	0.002	0.000	0.000	0.000	0.000
69	L	139	LEU	0	0.031	0.025	34.580	0.002	0.002	0.000	0.000	0.000	0.000
70	L	140	LEU	0	0.054	0.011	38.252	0.002	0.002	0.000	0.000	0.000	0.000
71	L	141	ARG	1	0.965	1.002	41.363	0.039	0.039	0.000	0.000	0.000	0.000
72	L	142	GLU	-1	-0.810	-0.850	35.944	-0.042	-0.042	0.000	0.000	0.000	0.000
73	L	143	LEU	0	-0.030	-0.015	38.065	0.002	0.002	0.000	0.000	0.000	0.000
74	L	144	ALA	0	0.048	0.020	40.326	0.002	0.002	0.000	0.000	0.000	0.000
75	L	145	TYR	0	-0.001	-0.008	42.236	0.002	0.002	0.000	0.000	0.000	0.000
76	L	146	THR	0	-0.026	-0.019	38.917	0.002	0.002	0.000	0.000	0.000	0.000
77	L	147	GLY	0	0.049	0.023	42.140	0.002	0.002	0.000	0.000	0.000	0.000
78	L	148	LEU	0	0.038	0.020	43.801	0.002	0.002	0.000	0.000	0.000	0.000
79	L	149	LEU	0	-0.042	-0.002	43.047	0.002	0.002	0.000	0.000	0.000	0.000
80	L	150	ARG	1	0.572	0.757	40.125	0.026	0.026	0.000	0.000	0.000	0.000
81	L	151	GLY	0	-0.015	-0.019	45.554	0.001	0.001	0.000	0.000	0.000	0.000
82	L	152	ASP	-1	-0.864	-0.927	44.565	-0.021	-0.021	0.000	0.000	0.000	0.000
83	L	153	ARG	1	0.843	0.920	48.084	0.017	0.017	0.000	0.000	0.000	0.000
84	L	154	MET	0	-0.057	-0.043	47.432	-0.001	-0.001	0.000	0.000	0.000	0.000
85	L	155	VAL	0	0.047	0.037	49.882	0.001	0.001	0.000	0.000	0.000	0.000
86	L	156	ILE	0	-0.044	-0.034	47.860	-0.002	-0.002	0.000	0.000	0.000	0.000
87	L	157	VAL	0	-0.016	0.014	49.427	0.001	0.001	0.000	0.000	0.000	0.000
88	L	158	ASP	-1	-0.796	-0.906	49.625	-0.030	-0.030	0.000	0.000	0.000	0.000
89	L	159	PRO	0	0.050	0.036	49.460	0.002	0.002	0.000	0.000	0.000	0.000
90	L	160	ASN	0	-0.041	-0.018	51.820	0.001	0.001	0.000	0.000	0.000	0.000
91	L	161	GLY	0	0.025	0.009	53.973	0.001	0.001	0.000	0.000	0.000	0.000
92	L	162	ASP	-1	-0.887	-0.942	49.319	-0.030	-0.030	0.000	0.000	0.000	0.000
93	L	163	MET	0	-0.082	-0.071	45.143	0.000	0.000	0.000	0.000	0.000	0.000
94	L	164	LEU	0	0.008	0.013	50.125	0.001	0.001	0.000	0.000	0.000	0.000
95	L	165	SER	0	-0.042	-0.007	52.598	0.001	0.001	0.000	0.000	0.000	0.000
96	L	166	LYS	1	0.829	0.902	48.665	0.027	0.027	0.000	0.000	0.000	0.000
97	L	167	PHE	0	-0.100	-0.075	45.580	0.001	0.001	0.000	0.000	0.000	0.000
98	L	168	GLY	0	0.022	0.025	51.477	0.001	0.001	0.000	0.000	0.000	0.000
99	L	169	ARG	1	0.730	0.860	53.527	0.018	0.018	0.000	0.000	0.000	0.000
100	L	170	ASP	-1	-0.811	-0.914	57.085	-0.014	-0.014	0.000	0.000	0.000	0.000
101	L	171	LYS	1	0.887	0.946	56.298	0.014	0.014	0.000	0.000	0.000	0.000
102	L	172	ASP	-1	-0.794	-0.882	55.376	-0.018	-0.018	0.000	0.000	0.000	0.000
103	L	173	ILE	0	-0.021	-0.006	58.083	0.000	0.000	0.000	0.000	0.000	0.000
104	L	174	ILE	0	0.037	0.010	57.923	-0.001	-0.001	0.000	0.000	0.000	0.000
105	L	175	LEU	0	-0.013	-0.007	58.362	0.001	0.001	0.000	0.000	0.000	0.000
106	L	176	ASN	0	0.051	0.003	59.152	-0.001	-0.001	0.000	0.000	0.000	0.000
107	L	177	PRO	0	-0.004	0.004	61.437	0.001	0.001	0.000	0.000	0.000	0.000
108	L	178	TYR	0	-0.041	-0.042	63.395	0.001	0.001	0.000	0.000	0.000	0.000
109	L	179	ASP	-1	-0.707	-0.831	61.458	-0.019	-0.019	0.000	0.000	0.000	0.000
110	L	180	GLN	0	0.025	-0.020	64.243	0.000	0.000	0.000	0.000	0.000	0.000
111	L	181	ARG	1	0.670	0.803	59.657	0.019	0.019	0.000	0.000	0.000	0.000
112	L	182	THR	0	-0.072	-0.020	63.132	0.000	0.000	0.000	0.000	0.000	0.000
113	L	183	LYS	1	0.876	0.953	63.170	0.016	0.016	0.000	0.000	0.000	0.000
114	L	184	GLY	0	0.077	0.030	65.399	0.000	0.000	0.000	0.000	0.000	0.000
115	L	185	TRP	0	-0.096	-0.085	62.698	0.000	0.000	0.000	0.000	0.000	0.000
116	L	186	SER	0	0.118	0.057	66.775	0.000	0.000	0.000	0.000	0.000	0.000
117	L	187	PHE	0	0.020	0.000	64.741	0.000	0.000	0.000	0.000	0.000	0.000
118	L	188	PHE	0	0.021	-0.003	65.963	0.000	0.000	0.000	0.000	0.000	0.000
119	L	189	ASN	0	-0.035	-0.017	66.386	0.001	0.001	0.000	0.000	0.000	0.000
120	L	190	GLU	-1	-0.761	-0.871	62.560	-0.017	-0.017	0.000	0.000	0.000	0.000
121	L	191	ILE	0	-0.048	-0.002	64.857	0.000	0.000	0.000	0.000	0.000	0.000
122	L	192	ARG	1	0.839	0.925	63.384	0.014	0.014	0.000	0.000	0.000	0.000
123	L	193	ASN	0	-0.016	-0.027	64.969	0.001	0.001	0.000	0.000	0.000	0.000
124	L	194	ASP	-1	-0.839	-0.926	68.453	-0.013	-0.013	0.000	0.000	0.000	0.000
125	L	195	TYR	0	-0.028	-0.022	62.240	-0.001	-0.001	0.000	0.000	0.000	0.000
126	L	196	ASP	-1	-0.743	-0.897	63.653	-0.016	-0.016	0.000	0.000	0.000	0.000
127	L	197	TRP	0	0.081	0.046	64.826	-0.001	-0.001	0.000	0.000	0.000	0.000
128	L	198	GLN	0	0.043	0.034	62.154	0.000	0.000	0.000	0.000	0.000	0.000
129	L	199	ARG	1	0.822	0.917	57.899	0.017	0.017	0.000	0.000	0.000	0.000
130	L	200	TYR	0	0.003	-0.025	59.962	-0.001	-0.001	0.000	0.000	0.000	0.000
131	L	201	ALA	0	0.036	0.033	62.488	0.000	0.000	0.000	0.000	0.000	0.000
132	L	202	LEU	0	-0.084	-0.054	58.489	-0.001	-0.001	0.000	0.000	0.000	0.000
133	L	203	SER	0	-0.074	-0.039	57.952	-0.001	-0.001	0.000	0.000	0.000	0.000
134	L	204	VAL	0	-0.010	0.005	59.364	-0.001	-0.001	0.000	0.000	0.000	0.000
135	L	205	VAL	0	-0.019	-0.002	61.810	0.000	0.000	0.000	0.000	0.000	0.000
136	L	206	PRO	0	0.026	0.023	56.293	0.000	0.000	0.000	0.000	0.000	0.000
137	L	207	ARG	1	0.872	0.933	54.241	0.025	0.025	0.000	0.000	0.000	0.000
138	L	208	GLY	0	0.051	0.018	56.168	-0.001	-0.001	0.000	0.000	0.000	0.000
139	L	209	LYS	1	0.913	0.954	52.307	0.034	0.034	0.000	0.000	0.000	0.000
140	L	210	THR	0	-0.024	-0.023	54.009	-0.001	-0.001	0.000	0.000	0.000	0.000
141	L	211	ASP	-1	-0.861	-0.942	56.132	-0.028	-0.028	0.000	0.000	0.000	0.000
142	L	212	GLU	-1	-0.921	-0.961	58.159	-0.023	-0.023	0.000	0.000	0.000	0.000
143	L	213	ALA	0	-0.004	0.004	59.049	0.001	0.001	0.000	0.000	0.000	0.000
144	L	214	GLU	-1	-0.729	-0.845	58.134	-0.023	-0.023	0.000	0.000	0.000	0.000
145	L	215	GLU	-1	-0.929	-0.942	60.249	-0.020	-0.020	0.000	0.000	0.000	0.000
146	L	216	TRP	0	0.015	-0.011	63.404	0.001	0.001	0.000	0.000	0.000	0.000
147	L	217	ALA	0	0.027	0.010	61.537	0.001	0.001	0.000	0.000	0.000	0.000
148	L	218	SER	0	-0.064	-0.033	62.562	0.001	0.001	0.000	0.000	0.000	0.000
149	L	219	TYR	0	-0.003	0.003	64.634	0.001	0.001	0.000	0.000	0.000	0.000
150	L	220	GLY	0	0.054	0.015	66.693	0.001	0.001	0.000	0.000	0.000	0.000
151	L	221	ARG	1	0.743	0.843	59.713	0.023	0.023	0.000	0.000	0.000	0.000
152	L	222	LEU	0	-0.055	-0.005	66.581	0.001	0.001	0.000	0.000	0.000	0.000
153	L	223	LEU	0	0.027	0.015	69.525	0.001	0.001	0.000	0.000	0.000	0.000
154	L	224	LEU	0	0.004	0.012	66.209	0.000	0.000	0.000	0.000	0.000	0.000
155	L	225	ARG	1	0.897	0.917	66.785	0.017	0.017	0.000	0.000	0.000	0.000
156	L	226	GLU	-1	-0.839	-0.915	70.064	-0.013	-0.013	0.000	0.000	0.000	0.000
157	L	227	THR	0	-0.006	-0.008	73.437	0.001	0.001	0.000	0.000	0.000	0.000
158	L	228	ALA	0	-0.049	-0.022	71.300	0.000	0.000	0.000	0.000	0.000	0.000
159	L	229	LYS	1	0.882	0.944	70.886	0.014	0.014	0.000	0.000	0.000	0.000
160	L	230	LYS	1	0.901	0.960	74.307	0.012	0.012	0.000	0.000	0.000	0.000
161	L	231	LEU	0	-0.001	0.014	75.627	0.000	0.000	0.000	0.000	0.000	0.000
162	L	232	ALA	0	-0.022	-0.013	74.430	0.000	0.000	0.000	0.000	0.000	0.000
163	L	233	LEU	0	-0.025	-0.004	76.574	0.000	0.000	0.000	0.000	0.000	0.000
164	L	234	ILE	0	-0.101	-0.040	79.412	0.000	0.000	0.000	0.000	0.000	0.000
165	L	235	GLY	0	0.016	0.004	80.190	0.000	0.000	0.000	0.000	0.000	0.000
166	L	236	THR	0	-0.004	0.001	79.626	0.000	0.000	0.000	0.000	0.000	0.000
167	L	237	PRO	0	0.015	0.029	74.151	0.000	0.000	0.000	0.000	0.000	0.000
168	L	238	SER	0	0.003	-0.013	74.395	0.000	0.000	0.000	0.000	0.000	0.000
169	L	239	MET	0	0.066	0.020	68.359	0.000	0.000	0.000	0.000	0.000	0.000
170	L	240	ARG	1	0.990	1.003	72.903	0.014	0.014	0.000	0.000	0.000	0.000
171	L	241	GLU	-1	-0.881	-0.938	75.576	-0.012	-0.012	0.000	0.000	0.000	0.000
172	L	242	LEU	0	0.003	-0.010	70.459	0.000	0.000	0.000	0.000	0.000	0.000
173	L	243	PHE	0	-0.001	-0.001	70.943	0.000	0.000	0.000	0.000	0.000	0.000
174	L	244	HIS	0	0.055	0.026	73.934	0.000	0.000	0.000	0.000	0.000	0.000
175	L	245	TRP	0	-0.005	0.000	77.249	0.000	0.000	0.000	0.000	0.000	0.000
176	L	246	THR	0	-0.034	-0.046	72.659	0.000	0.000	0.000	0.000	0.000	0.000
177	L	247	THR	0	-0.036	-0.025	72.675	-0.001	-0.001	0.000	0.000	0.000	0.000
178	L	248	ILE	0	-0.070	-0.025	75.014	0.000	0.000	0.000	0.000	0.000	0.000
179	L	249	ALA	0	-0.014	0.015	78.454	0.000	0.000	0.000	0.000	0.000	0.000
180	L	250	THR	0	-0.017	-0.060	80.239	0.000	0.000	0.000	0.000	0.000	0.000
181	L	251	PHE	0	-0.011	-0.032	76.952	0.000	0.000	0.000	0.000	0.000	0.000
182	L	252	ASP	-1	-0.879	-0.946	81.430	-0.012	-0.012	0.000	0.000	0.000	0.000
183	L	253	ASP	-1	-0.822	-0.855	83.427	-0.012	-0.012	0.000	0.000	0.000	0.000
184	L	254	LEU	0	-0.054	-0.023	76.195	0.000	0.000	0.000	0.000	0.000	0.000
185	L	255	ARG	1	0.904	0.949	78.901	0.014	0.014	0.000	0.000	0.000	0.000
186	L	256	GLY	0	0.077	0.054	81.811	0.000	0.000	0.000	0.000	0.000	0.000
187	L	257	PHE	0	-0.016	-0.009	78.452	0.000	0.000	0.000	0.000	0.000	0.000
188	L	258	LEU	0	-0.045	-0.026	76.713	0.000	0.000	0.000	0.000	0.000	0.000
189	L	259	GLU	-1	-0.883	-0.916	80.210	-0.011	-0.011	0.000	0.000	0.000	0.000
190	L	260	GLY	0	-0.094	-0.042	82.496	0.000	0.000	0.000	0.000	0.000	0.000
191	L	261	THR	0	-0.129	-0.097	77.037	0.000	0.000	0.000	0.000	0.000	0.000
192	L	262	LEU	0	0.001	-0.025	73.261	0.000	0.000	0.000	0.000	0.000	0.000
193	L	263	ALA	0	-0.062	-0.042	74.330	0.000	0.000	0.000	0.000	0.000	0.000
194	L	264	GLU	-1	-0.855	-0.885	76.017	-0.011	-0.011	0.000	0.000	0.000	0.000
195	L	265	SER	0	0.004	-0.019	79.316	0.000	0.000	0.000	0.000	0.000	0.000
196	L	266	LEU	0	-0.035	-0.005	72.524	0.000	0.000	0.000	0.000	0.000	0.000
197	L	267	PHE	0	-0.022	-0.012	71.373	0.000	0.000	0.000	0.000	0.000	0.000
198	L	268	ALA	0	0.011	-0.010	76.800	0.000	0.000	0.000	0.000	0.000	0.000
199	L	269	GLY	0	0.056	0.031	79.978	0.000	0.000	0.000	0.000	0.000	0.000
200	L	270	SER	0	-0.010	-0.010	78.017	0.000	0.000	0.000	0.000	0.000	0.000
201	L	271	ASN	0	0.038	0.002	78.506	0.000	0.000	0.000	0.000	0.000	0.000
202	L	272	GLU	-1	-0.870	-0.922	71.660	-0.018	-0.018	0.000	0.000	0.000	0.000
203	L	273	ALA	0	0.027	0.026	74.288	0.000	0.000	0.000	0.000	0.000	0.000
204	L	274	SER	0	0.022	-0.001	75.729	0.000	0.000	0.000	0.000	0.000	0.000
205	L	275	LYS	1	0.981	0.996	70.127	0.018	0.018	0.000	0.000	0.000	0.000
206	L	276	ALA	0	-0.003	-0.001	71.179	-0.001	-0.001	0.000	0.000	0.000	0.000
207	L	277	LEU	0	-0.021	-0.001	71.474	0.000	0.000	0.000	0.000	0.000	0.000
208	L	278	THR	0	-0.018	-0.023	73.196	0.000	0.000	0.000	0.000	0.000	0.000
209	L	279	SER	0	-0.029	-0.014	68.247	-0.001	-0.001	0.000	0.000	0.000	0.000
210	L	280	ALA	0	-0.008	0.001	68.740	-0.001	-0.001	0.000	0.000	0.000	0.000
211	L	281	ARG	1	0.880	0.950	69.733	0.015	0.015	0.000	0.000	0.000	0.000
212	L	282	PHE	0	0.006	0.011	68.606	0.000	0.000	0.000	0.000	0.000	0.000
213	L	283	VAL	0	0.005	0.010	64.221	0.000	0.000	0.000	0.000	0.000	0.000
214	L	284	LEU	0	-0.040	-0.031	65.987	-0.001	-0.001	0.000	0.000	0.000	0.000
215	L	285	SER	0	-0.037	-0.001	68.271	0.000	0.000	0.000	0.000	0.000	0.000
216	L	286	ASP	-1	-0.932	-0.970	64.087	-0.022	-0.022	0.000	0.000	0.000	0.000
217	L	287	LYS	1	0.803	0.893	59.823	0.024	0.024	0.000	0.000	0.000	0.000
218	L	288	LEU	0	-0.020	-0.014	64.574	0.000	0.000	0.000	0.000	0.000	0.000
219	L	289	PRO	0	0.041	0.039	66.729	0.000	0.000	0.000	0.000	0.000	0.000
220	L	290	GLU	-1	-0.750	-0.886	63.434	-0.020	-0.020	0.000	0.000	0.000	0.000
221	L	291	HIS	0	-0.092	-0.053	62.673	0.000	0.000	0.000	0.000	0.000	0.000
222	L	292	VAL	0	-0.069	-0.027	66.968	0.001	0.001	0.000	0.000	0.000	0.000
223	L	293	THR	0	-0.055	-0.022	67.510	0.001	0.001	0.000	0.000	0.000	0.000
224	L	294	MET	0	-0.030	0.008	63.456	0.000	0.000	0.000	0.000	0.000	0.000
225	L	295	PRO	0	0.019	0.026	67.070	0.000	0.000	0.000	0.000	0.000	0.000
226	L	296	ASP	-1	-0.855	-0.930	68.896	-0.014	-0.014	0.000	0.000	0.000	0.000
227	L	297	GLY	0	-0.059	-0.043	69.746	0.000	0.000	0.000	0.000	0.000	0.000
228	L	298	ASP	-1	-0.899	-0.933	69.853	-0.012	-0.012	0.000	0.000	0.000	0.000
229	L	299	PHE	0	-0.078	-0.022	60.138	0.000	0.000	0.000	0.000	0.000	0.000
230	L	300	SER	0	0.069	0.039	64.071	0.000	0.000	0.000	0.000	0.000	0.000
231	L	301	ILE	0	0.008	-0.013	57.437	0.000	0.000	0.000	0.000	0.000	0.000
232	L	302	ARG	1	0.813	0.906	59.264	0.015	0.015	0.000	0.000	0.000	0.000
233	L	303	SER	0	0.083	0.030	60.075	0.000	0.000	0.000	0.000	0.000	0.000
234	L	304	TRP	0	-0.022	0.015	53.771	0.000	0.000	0.000	0.000	0.000	0.000
235	L	305	LEU	0	-0.092	-0.045	54.291	0.000	0.000	0.000	0.000	0.000	0.000
236	L	306	GLU	-1	-0.947	-0.972	56.668	-0.013	-0.013	0.000	0.000	0.000	0.000
237	L	307	ASP	-1	-0.847	-0.912	59.258	-0.012	-0.012	0.000	0.000	0.000	0.000
238	L	308	PRO	0	-0.076	-0.049	56.780	-0.001	-0.001	0.000	0.000	0.000	0.000
239	L	309	ASN	0	-0.109	-0.063	56.599	-0.001	-0.001	0.000	0.000	0.000	0.000
240	L	310	GLY	0	0.089	0.061	58.605	0.000	0.000	0.000	0.000	0.000	0.000
241	L	311	GLY	0	-0.072	-0.028	56.040	0.000	0.000	0.000	0.000	0.000	0.000
242	L	312	ASN	0	-0.034	-0.046	51.832	0.000	0.000	0.000	0.000	0.000	0.000
243	L	313	LEU	0	0.024	0.016	53.922	0.001	0.001	0.000	0.000	0.000	0.000
244	L	314	PHE	0	-0.048	-0.011	51.853	-0.001	-0.001	0.000	0.000	0.000	0.000
245	L	315	ILE	0	0.023	0.020	53.751	0.001	0.001	0.000	0.000	0.000	0.000
246	L	316	THR	0	0.011	0.007	54.275	-0.001	-0.001	0.000	0.000	0.000	0.000
247	L	317	TRP	0	0.026	-0.006	51.583	0.001	0.001	0.000	0.000	0.000	0.000
248	L	318	ARG	1	0.985	1.015	56.067	0.022	0.022	0.000	0.000	0.000	0.000
249	L	319	GLU	-1	-0.857	-0.951	50.966	-0.033	-0.033	0.000	0.000	0.000	0.000
250	L	320	ASP	-1	-0.959	-0.965	55.655	-0.025	-0.025	0.000	0.000	0.000	0.000
251	L	321	MET	0	-0.020	-0.014	58.589	0.001	0.001	0.000	0.000	0.000	0.000
252	L	322	GLY	0	-0.017	0.001	55.882	0.000	0.000	0.000	0.000	0.000	0.000
253	L	323	PRO	0	-0.024	-0.036	56.572	0.000	0.000	0.000	0.000	0.000	0.000
254	L	324	ALA	0	0.031	0.026	58.181	0.000	0.000	0.000	0.000	0.000	0.000
255	L	325	LEU	0	0.072	0.029	58.793	0.001	0.001	0.000	0.000	0.000	0.000
256	L	326	ARG	1	0.878	0.979	52.526	0.031	0.031	0.000	0.000	0.000	0.000
257	L	327	PRO	0	0.027	0.028	56.943	-0.001	-0.001	0.000	0.000	0.000	0.000
258	L	328	LEU	0	0.054	0.024	59.323	0.000	0.000	0.000	0.000	0.000	0.000
259	L	329	ILE	0	0.009	0.000	54.218	0.000	0.000	0.000	0.000	0.000	0.000
260	L	330	SER	0	-0.038	-0.050	54.541	-0.001	-0.001	0.000	0.000	0.000	0.000
261	L	331	ALA	0	0.051	0.041	55.584	0.000	0.000	0.000	0.000	0.000	0.000
262	L	332	TRP	0	-0.001	-0.012	56.963	0.000	0.000	0.000	0.000	0.000	0.000
263	L	333	VAL	0	0.008	-0.005	50.766	0.000	0.000	0.000	0.000	0.000	0.000
264	L	334	ASP	-1	-0.735	-0.832	53.115	-0.025	-0.025	0.000	0.000	0.000	0.000
265	L	335	VAL	0	0.046	0.024	54.852	0.001	0.001	0.000	0.000	0.000	0.000
266	L	336	VAL	0	-0.032	-0.012	52.156	0.001	0.001	0.000	0.000	0.000	0.000
267	L	337	CYS	0	-0.094	-0.052	50.980	0.000	0.000	0.000	0.000	0.000	0.000
268	L	338	THR	0	0.088	0.042	52.643	0.000	0.000	0.000	0.000	0.000	0.000
269	L	339	SER	0	-0.031	-0.013	55.418	0.001	0.001	0.000	0.000	0.000	0.000
270	L	340	ILE	0	-0.029	-0.010	50.633	0.001	0.001	0.000	0.000	0.000	0.000
271	L	341	LEU	0	-0.050	-0.033	51.320	0.000	0.000	0.000	0.000	0.000	0.000
272	L	342	SER	0	-0.068	-0.026	54.270	0.001	0.001	0.000	0.000	0.000	0.000
273	L	343	LEU	0	-0.038	0.006	53.703	0.001	0.001	0.000	0.000	0.000	0.000
274	L	344	PRO	0	0.027	0.030	55.621	0.000	0.000	0.000	0.000	0.000	0.000
275	L	345	GLU	-1	-0.908	-0.978	51.664	-0.014	-0.014	0.000	0.000	0.000	0.000
276	L	346	GLU	-1	-0.865	-0.931	52.362	-0.010	-0.010	0.000	0.000	0.000	0.000
277	L	347	PRO	0	-0.029	-0.020	48.310	-0.001	-0.001	0.000	0.000	0.000	0.000
278	L	348	LYS	1	0.960	0.985	47.764	0.011	0.011	0.000	0.000	0.000	0.000
279	L	349	ARG	1	0.858	0.944	49.116	0.015	0.015	0.000	0.000	0.000	0.000
280	L	350	ARG	1	0.830	0.905	43.839	0.018	0.018	0.000	0.000	0.000	0.000
281	L	351	LEU	0	-0.015	0.012	47.542	0.000	0.000	0.000	0.000	0.000	0.000
282	L	352	TRP	0	-0.002	-0.014	39.660	-0.002	-0.002	0.000	0.000	0.000	0.000
283	L	353	LEU	0	0.031	0.015	45.953	0.001	0.001	0.000	0.000	0.000	0.000
284	L	354	PHE	0	0.008	-0.022	42.532	-0.002	-0.002	0.000	0.000	0.000	0.000
285	L	355	ILE	0	0.013	0.010	45.453	0.001	0.001	0.000	0.000	0.000	0.000
286	L	356	ASP	-1	-0.853	-0.951	45.043	-0.040	-0.040	0.000	0.000	0.000	0.000
287	L	357	GLU	-1	-0.849	-0.911	43.596	-0.050	-0.050	0.000	0.000	0.000	0.000
288	L	358	LEU	0	-0.025	-0.036	43.244	0.002	0.002	0.000	0.000	0.000	0.000
289	L	359	ALA	0	-0.042	-0.029	45.240	0.001	0.001	0.000	0.000	0.000	0.000
290	L	360	SER	0	0.016	0.007	47.037	0.000	0.000	0.000	0.000	0.000	0.000
291	L	361	LEU	0	-0.004	0.010	49.567	0.002	0.002	0.000	0.000	0.000	0.000
292	L	362	GLU	-1	-0.889	-0.958	51.469	-0.028	-0.028	0.000	0.000	0.000	0.000
293	L	363	LYS	1	0.857	0.952	51.058	0.031	0.031	0.000	0.000	0.000	0.000
294	L	364	LEU	0	-0.024	-0.019	50.088	0.001	0.001	0.000	0.000	0.000	0.000
295	L	365	ALA	0	-0.008	-0.006	51.886	-0.001	-0.001	0.000	0.000	0.000	0.000
296	L	366	SER	0	-0.004	-0.032	52.882	0.000	0.000	0.000	0.000	0.000	0.000
297	L	367	LEU	0	-0.014	-0.002	46.524	0.000	0.000	0.000	0.000	0.000	0.000
298	L	368	ALA	0	0.049	0.014	46.841	-0.001	-0.001	0.000	0.000	0.000	0.000
299	L	369	ASP	-1	-0.863	-0.936	47.022	-0.026	-0.026	0.000	0.000	0.000	0.000
300	L	370	ALA	0	0.011	0.009	48.426	0.000	0.000	0.000	0.000	0.000	0.000
301	L	371	LEU	0	-0.057	-0.032	43.260	0.000	0.000	0.000	0.000	0.000	0.000
302	L	372	THR	0	-0.029	-0.013	43.502	-0.001	-0.001	0.000	0.000	0.000	0.000
303	L	373	LYS	1	0.855	0.922	45.236	0.024	0.024	0.000	0.000	0.000	0.000
304	L	374	GLY	0	0.086	0.060	46.873	0.002	0.002	0.000	0.000	0.000	0.000
305	L	375	ARG	1	0.912	0.959	41.495	0.023	0.023	0.000	0.000	0.000	0.000
306	L	376	LYS	1	0.919	0.947	45.696	0.016	0.016	0.000	0.000	0.000	0.000
307	L	377	ALA	0	0.053	0.053	48.781	0.001	0.001	0.000	0.000	0.000	0.000
308	L	378	GLY	0	-0.022	-0.008	46.391	0.000	0.000	0.000	0.000	0.000	0.000
309	L	379	LEU	0	-0.010	-0.011	46.527	0.000	0.000	0.000	0.000	0.000	0.000
310	L	380	ARG	1	0.786	0.888	42.107	0.024	0.024	0.000	0.000	0.000	0.000
311	L	381	VAL	0	0.027	0.010	42.878	0.001	0.001	0.000	0.000	0.000	0.000
312	L	382	VAL	0	-0.027	-0.018	39.850	-0.003	-0.003	0.000	0.000	0.000	0.000
313	L	383	ALA	0	0.007	0.013	40.920	0.002	0.002	0.000	0.000	0.000	0.000
314	L	384	GLY	0	0.002	0.022	40.301	-0.004	-0.004	0.000	0.000	0.000	0.000
315	L	385	LEU	0	-0.007	-0.012	39.086	0.002	0.002	0.000	0.000	0.000	0.000
316	L	386	GLN	0	0.022	0.023	39.235	-0.003	-0.003	0.000	0.000	0.000	0.000
317	L	387	SER	0	0.011	0.011	38.467	-0.003	-0.003	0.000	0.000	0.000	0.000
318	L	388	THR	0	-0.056	-0.051	37.011	0.003	0.003	0.000	0.000	0.000	0.000
319	L	389	SER	0	0.034	-0.013	39.819	0.003	0.003	0.000	0.000	0.000	0.000
320	L	390	GLN	0	0.053	0.031	43.075	0.000	0.000	0.000	0.000	0.000	0.000
321	L	391	LEU	0	0.024	0.005	42.164	0.002	0.002	0.000	0.000	0.000	0.000
322	L	392	ASP	-1	-0.850	-0.936	42.139	-0.051	-0.051	0.000	0.000	0.000	0.000
323	L	393	ASP	-1	-0.965	-0.970	45.130	-0.037	-0.037	0.000	0.000	0.000	0.000
324	L	394	VAL	0	-0.040	-0.006	48.027	0.002	0.002	0.000	0.000	0.000	0.000
325	L	395	TYR	0	0.005	-0.023	46.859	0.002	0.002	0.000	0.000	0.000	0.000
326	L	396	GLY	0	0.077	0.054	47.879	0.001	0.001	0.000	0.000	0.000	0.000
327	L	397	VAL	0	0.008	-0.012	42.489	-0.001	-0.001	0.000	0.000	0.000	0.000
328	L	398	LYS	1	0.943	0.969	42.215	0.045	0.045	0.000	0.000	0.000	0.000
329	L	399	GLU	-1	-0.820	-0.919	44.196	-0.034	-0.034	0.000	0.000	0.000	0.000
330	L	400	ALA	0	0.026	0.027	43.245	0.000	0.000	0.000	0.000	0.000	0.000
331	L	401	GLN	0	-0.064	-0.026	38.509	-0.001	-0.001	0.000	0.000	0.000	0.000
332	L	402	THR	0	-0.014	-0.011	40.193	-0.001	-0.001	0.000	0.000	0.000	0.000
333	L	403	LEU	0	0.018	0.013	42.027	0.000	0.000	0.000	0.000	0.000	0.000
334	L	404	ARG	1	0.922	0.952	37.463	0.057	0.057	0.000	0.000	0.000	0.000
335	L	405	ALA	0	-0.054	-0.012	37.281	-0.002	-0.002	0.000	0.000	0.000	0.000
336	L	406	SER	0	-0.067	-0.031	38.081	0.002	0.002	0.000	0.000	0.000	0.000
337	L	407	PHE	0	-0.043	-0.021	37.641	0.002	0.002	0.000	0.000	0.000	0.000
338	L	408	ARG	1	0.908	0.945	32.750	0.043	0.043	0.000	0.000	0.000	0.000
339	L	409	SER	0	-0.014	-0.001	32.473	-0.005	-0.005	0.000	0.000	0.000	0.000
340	L	410	LEU	0	0.058	0.038	30.040	0.002	0.002	0.000	0.000	0.000	0.000
341	L	411	VAL	0	-0.007	-0.012	30.948	-0.004	-0.004	0.000	0.000	0.000	0.000
342	L	412	VAL	0	-0.017	-0.010	29.199	0.003	0.003	0.000	0.000	0.000	0.000
343	L	413	LEU	0	0.011	-0.029	30.264	-0.006	-0.006	0.000	0.000	0.000	0.000
344	L	414	GLY	0	0.038	0.035	31.507	-0.001	-0.001	0.000	0.000	0.000	0.000
345	L	415	GLY	0	0.025	0.004	32.198	0.007	0.007	0.000	0.000	0.000	0.000
346	L	416	SER	0	0.074	0.065	34.353	-0.003	-0.003	0.000	0.000	0.000	0.000
347	L	417	ARG	1	0.964	0.971	31.784	0.090	0.090	0.000	0.000	0.000	0.000
348	L	418	THR	0	-0.078	-0.068	34.949	0.000	0.000	0.000	0.000	0.000	0.000
349	L	419	ASP	-1	-0.766	-0.875	36.676	-0.068	-0.068	0.000	0.000	0.000	0.000
350	L	420	PRO	0	-0.026	-0.022	33.622	-0.004	-0.004	0.000	0.000	0.000	0.000
351	L	421	LYS	1	0.993	0.991	33.285	0.064	0.064	0.000	0.000	0.000	0.000
352	L	422	THR	0	0.064	0.037	34.546	-0.002	-0.002	0.000	0.000	0.000	0.000
353	L	423	ASN	0	-0.064	-0.035	30.647	-0.004	-0.004	0.000	0.000	0.000	0.000
354	L	424	GLU	-1	-0.801	-0.894	29.105	-0.132	-0.132	0.000	0.000	0.000	0.000
355	L	425	ASP	-1	-0.813	-0.887	29.955	-0.085	-0.085	0.000	0.000	0.000	0.000
356	L	426	MET	0	-0.036	-0.011	30.477	0.000	0.000	0.000	0.000	0.000	0.000
357	L	427	SER	0	-0.039	-0.034	25.100	-0.006	-0.006	0.000	0.000	0.000	0.000
358	L	428	LEU	0	-0.013	-0.026	26.087	-0.009	-0.009	0.000	0.000	0.000	0.000
359	L	429	SER	0	-0.066	-0.035	27.586	0.002	0.002	0.000	0.000	0.000	0.000
360	L	430	LEU	0	-0.062	-0.025	24.522	0.001	0.001	0.000	0.000	0.000	0.000
361	L	431	GLY	0	0.018	0.033	24.256	-0.005	-0.005	0.000	0.000	0.000	0.000
362	L	432	GLU	-1	-0.846	-0.933	20.985	-0.189	-0.189	0.000	0.000	0.000	0.000
363	L	433	HIS	1	0.793	0.904	14.768	0.383	0.383	0.000	0.000	0.000	0.000
364	L	434	GLU	-1	-0.856	-0.933	16.245	-0.205	-0.205	0.000	0.000	0.000	0.000
365	L	435	VAL	0	-0.027	-0.032	10.294	0.011	0.011	0.000	0.000	0.000	0.000
366	L	436	GLU	-1	-0.876	-0.934	8.536	-0.158	-0.158	0.000	0.000	0.000	0.000
367	L	437	ARG	1	0.847	0.916	6.614	0.602	0.602	0.000	0.000	0.000	0.000
368	L	438	ASP	-1	-0.874	-0.937	3.408	-1.884	-0.579	0.048	-0.657	-0.697	-0.004
369	L	439	ARG	1	0.888	0.951	5.457	0.445	0.445	0.000	0.000	0.000	0.000
370	L	440	TYR	0	-0.032	-0.029	2.627	1.151	1.014	1.886	-0.756	-0.993	-0.008
371	L	441	SER	0	0.008	0.001	8.540	0.031	0.031	0.000	0.000	0.000	0.000
372	L	442	LYS	1	0.940	0.962	11.442	0.146	0.146	0.000	0.000	0.000	0.000
373	L	443	NME	0	0.071	0.060	14.708	0.021	0.021	0.000	0.000	0.000	0.000
374	L	451	ACE	0	0.034	0.008	9.876	-0.001	-0.001	0.000	0.000	0.000	0.000
375	L	452	ARG	1	0.911	0.956	4.748	-0.320	-0.254	0.000	-0.007	-0.058	0.000
376	L	453	ALA	0	0.021	0.021	7.268	0.075	0.075	0.000	0.000	0.000	0.000
377	L	454	LEU	0	-0.023	-0.003	5.542	-0.145	-0.145	0.000	0.000	0.000	0.000
378	L	455	GLU	-1	-0.912	-0.949	8.309	-0.330	-0.330	0.000	0.000	0.000	0.000
379	L	456	ARG	1	0.917	0.948	10.487	0.120	0.120	0.000	0.000	0.000	0.000
380	L	457	VAL	0	0.031	0.014	12.072	0.026	0.026	0.000	0.000	0.000	0.000
381	L	458	ARG	1	0.902	0.954	14.764	0.161	0.161	0.000	0.000	0.000	0.000
382	L	459	GLU	-1	-0.821	-0.906	14.530	-0.481	-0.481	0.000	0.000	0.000	0.000
383	L	460	ARG	1	0.836	0.902	18.748	0.156	0.156	0.000	0.000	0.000	0.000
384	L	461	VAL	0	-0.072	-0.026	18.547	-0.025	-0.025	0.000	0.000	0.000	0.000
385	L	462	VAL	0	0.039	0.015	19.692	-0.013	-0.013	0.000	0.000	0.000	0.000
386	L	463	MET	0	-0.011	-0.009	21.409	0.011	0.011	0.000	0.000	0.000	0.000
387	L	464	PRO	0	0.062	0.022	23.824	0.008	0.008	0.000	0.000	0.000	0.000
388	L	465	ALA	0	0.013	-0.004	25.685	0.008	0.008	0.000	0.000	0.000	0.000
389	L	466	GLU	-1	-0.858	-0.915	21.064	-0.226	-0.226	0.000	0.000	0.000	0.000
390	L	467	ILE	0	-0.030	-0.005	25.475	0.008	0.008	0.000	0.000	0.000	0.000
391	L	468	ALA	0	-0.007	0.002	28.484	0.008	0.008	0.000	0.000	0.000	0.000
392	L	469	ASN	0	-0.037	-0.015	27.141	0.015	0.015	0.000	0.000	0.000	0.000
393	L	470	LEU	0	-0.036	-0.009	27.250	-0.005	-0.005	0.000	0.000	0.000	0.000
394	L	471	PRO	0	-0.059	0.000	28.338	0.005	0.005	0.000	0.000	0.000	0.000
395	L	472	ASP	-1	-0.789	-0.920	31.308	-0.068	-0.068	0.000	0.000	0.000	0.000
396	L	473	LEU	0	-0.038	-0.026	33.079	0.000	0.000	0.000	0.000	0.000	0.000
397	L	474	THR	0	-0.019	0.004	27.334	-0.003	-0.003	0.000	0.000	0.000	0.000
398	L	475	ALA	0	-0.004	-0.002	29.238	0.000	0.000	0.000	0.000	0.000	0.000
399	L	476	TYR	0	0.013	0.009	22.751	-0.004	-0.004	0.000	0.000	0.000	0.000
400	L	477	VAL	0	-0.008	-0.010	26.878	0.007	0.007	0.000	0.000	0.000	0.000
401	L	478	GLY	0	0.025	0.005	26.695	-0.007	-0.007	0.000	0.000	0.000	0.000
402	L	479	PHE	0	0.002	-0.005	27.985	0.005	0.005	0.000	0.000	0.000	0.000
403	L	480	ALA	0	0.046	0.030	29.068	-0.003	-0.003	0.000	0.000	0.000	0.000
404	L	481	GLY	0	-0.053	-0.037	29.799	0.003	0.003	0.000	0.000	0.000	0.000
405	L	482	ASN	0	0.006	-0.001	23.492	-0.015	-0.015	0.000	0.000	0.000	0.000
406	L	483	ARG	1	0.874	0.945	24.588	0.051	0.051	0.000	0.000	0.000	0.000
407	L	484	PRO	0	-0.046	-0.023	20.362	-0.005	-0.005	0.000	0.000	0.000	0.000
408	L	485	ILE	0	0.068	0.027	21.702	0.010	0.010	0.000	0.000	0.000	0.000
409	L	486	ALA	0	-0.020	-0.021	21.802	-0.012	-0.012	0.000	0.000	0.000	0.000
410	L	487	LYS	1	0.975	1.017	22.847	0.161	0.161	0.000	0.000	0.000	0.000
411	L	488	VAL	0	-0.083	-0.040	24.492	0.000	0.000	0.000	0.000	0.000	0.000
412	L	489	PRO	0	-0.010	0.012	27.129	0.000	0.000	0.000	0.000	0.000	0.000
413	L	490	LEU	0	-0.011	-0.003	29.958	0.004	0.004	0.000	0.000	0.000	0.000
414	L	491	GLU	-1	-0.904	-0.951	33.621	-0.037	-0.037	0.000	0.000	0.000	0.000
415	L	492	ILE	0	0.013	-0.005	35.835	0.001	0.001	0.000	0.000	0.000	0.000
416	L	493	LYS	1	0.911	0.980	39.314	0.029	0.029	0.000	0.000	0.000	0.000
417	L	494	GLN	0	0.017	0.006	41.397	0.000	0.000	0.000	0.000	0.000	0.000
418	L	495	PHE	0	-0.030	-0.021	42.925	0.001	0.001	0.000	0.000	0.000	0.000
419	L	496	ALA	0	0.052	0.027	47.736	0.000	0.000	0.000	0.000	0.000	0.000
420	L	497	ASN	0	0.042	0.008	51.438	-0.001	-0.001	0.000	0.000	0.000	0.000
421	L	498	ARG	1	0.930	0.970	52.276	0.019	0.019	0.000	0.000	0.000	0.000
422	L	499	GLN	0	-0.005	0.002	55.767	0.001	0.001	0.000	0.000	0.000	0.000
423	L	500	PRO	0	-0.012	0.024	57.108	-0.001	-0.001	0.000	0.000	0.000	0.000
424	L	501	ALA	0	0.051	0.013	55.811	0.000	0.000	0.000	0.000	0.000	0.000
425	L	502	PHE	0	-0.001	0.001	57.337	0.000	0.000	0.000	0.000	0.000	0.000
426	L	503	VAL	0	-0.037	-0.022	60.411	0.000	0.000	0.000	0.000	0.000	0.000
427	L	504	GLU	-1	-0.887	-0.929	63.969	-0.016	-0.016	0.000	0.000	0.000	0.000
428	L	505	GLY	0	0.021	0.023	65.673	-0.001	-0.001	0.000	0.000	0.000	0.000
429	L	506	THR	0	-0.047	-0.030	66.888	0.001	0.001	0.000	0.000	0.000	0.000
430	L	507	NME	0	-0.019	0.001	67.037	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(L:71:ACE )