FMO DATABASE

FMODB ID: 3J3VL

Calculation Name: 2PFT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PFT

Chain ID: A

ChEMBL ID:

UniProt ID: O35250

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	519
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8963101.151549
FMO2-HF: Nuclear repulsion	8753936.099692
FMO2-HF: Total energy	-209165.051857
FMO2-MP2: Total energy	-209781.263519

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:85:ASP)

Summations of interaction energy for fragment #1(A:85:ASP)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-2.142	3.358	0.288	-2.606	-3.182	0.017

Interaction energy analysis for fragmet #1(A:85:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.916 / q_NPA : -0.979

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	87	VAL	0	0.075	0.047	2.951	-14.248	-9.249	0.288	-2.527	-2.759	0.017
4	A	88	ILE	0	0.044	0.017	4.282	-8.860	-8.359	0.000	-0.079	-0.423	0.000
5	A	89	SER	0	-0.069	-0.058	6.151	-7.836	-7.836	0.000	0.000	0.000	0.000
6	A	90	TYR	0	0.031	0.008	7.637	-5.085	-5.085	0.000	0.000	0.000	0.000
7	A	91	TYR	0	-0.004	-0.002	8.754	-2.147	-2.147	0.000	0.000	0.000	0.000
8	A	92	HIS	0	-0.035	-0.007	9.680	-2.522	-2.522	0.000	0.000	0.000	0.000
9	A	93	VAL	0	-0.013	0.014	12.735	-1.943	-1.943	0.000	0.000	0.000	0.000
10	A	94	ALA	0	0.031	0.009	14.977	-1.295	-1.295	0.000	0.000	0.000	0.000
11	A	95	SER	0	-0.043	-0.028	16.409	-1.335	-1.335	0.000	0.000	0.000	0.000
12	A	96	ASP	-1	-0.877	-0.942	14.190	20.471	20.471	0.000	0.000	0.000	0.000
13	A	97	THR	0	-0.093	-0.045	17.640	-0.909	-0.909	0.000	0.000	0.000	0.000
14	A	98	GLU	-1	-0.870	-0.917	20.178	12.083	12.083	0.000	0.000	0.000	0.000
15	A	99	LYS	1	0.907	0.941	22.731	-12.758	-12.758	0.000	0.000	0.000	0.000
16	A	100	ILE	0	0.039	0.028	22.485	-0.545	-0.545	0.000	0.000	0.000	0.000
17	A	101	ILE	0	0.013	0.004	22.954	-0.519	-0.519	0.000	0.000	0.000	0.000
18	A	102	ARG	1	0.873	0.935	25.761	-12.309	-12.309	0.000	0.000	0.000	0.000
19	A	103	GLU	-1	-0.928	-0.973	28.197	10.917	10.917	0.000	0.000	0.000	0.000
20	A	104	GLY	0	0.035	0.040	29.239	-0.394	-0.394	0.000	0.000	0.000	0.000
21	A	105	PRO	0	-0.003	-0.034	29.357	0.180	0.180	0.000	0.000	0.000	0.000
22	A	106	THR	0	-0.049	-0.052	30.364	-0.089	-0.089	0.000	0.000	0.000	0.000
23	A	107	GLY	0	-0.010	0.000	32.831	0.055	0.055	0.000	0.000	0.000	0.000
24	A	108	ARG	1	0.823	0.933	27.587	-11.237	-11.237	0.000	0.000	0.000	0.000
25	A	109	LEU	0	0.068	0.043	27.969	0.488	0.488	0.000	0.000	0.000	0.000
26	A	110	GLU	-1	-0.880	-0.960	25.753	10.939	10.939	0.000	0.000	0.000	0.000
27	A	111	GLU	-1	-0.905	-0.950	23.282	12.892	12.892	0.000	0.000	0.000	0.000
28	A	112	TYR	0	-0.029	-0.019	23.034	0.699	0.699	0.000	0.000	0.000	0.000
29	A	113	LEU	0	0.009	-0.015	23.715	0.524	0.524	0.000	0.000	0.000	0.000
30	A	114	GLY	0	0.015	0.028	20.649	0.478	0.478	0.000	0.000	0.000	0.000
31	A	115	SER	0	0.000	-0.007	19.144	1.144	1.144	0.000	0.000	0.000	0.000
32	A	116	MET	0	-0.045	-0.002	19.624	0.762	0.762	0.000	0.000	0.000	0.000
33	A	117	ALA	0	0.006	0.011	18.971	0.347	0.347	0.000	0.000	0.000	0.000
34	A	118	LYS	1	0.929	0.972	13.539	-20.211	-20.211	0.000	0.000	0.000	0.000
35	A	119	ILE	0	-0.024	-0.027	15.685	1.112	1.112	0.000	0.000	0.000	0.000
36	A	120	GLN	0	0.001	-0.012	17.583	0.701	0.701	0.000	0.000	0.000	0.000
37	A	121	LYS	1	0.970	0.992	13.311	-18.523	-18.523	0.000	0.000	0.000	0.000
38	A	122	ALA	0	0.006	-0.001	13.428	1.023	1.023	0.000	0.000	0.000	0.000
39	A	123	VAL	0	-0.055	-0.022	14.483	0.150	0.150	0.000	0.000	0.000	0.000
40	A	124	GLU	-1	-0.890	-0.951	15.567	17.157	17.157	0.000	0.000	0.000	0.000
41	A	125	TYR	0	-0.017	0.007	8.623	1.254	1.254	0.000	0.000	0.000	0.000
42	A	126	PHE	0	0.033	-0.018	11.926	0.209	0.209	0.000	0.000	0.000	0.000
43	A	127	GLN	0	-0.021	-0.012	15.088	-1.223	-1.223	0.000	0.000	0.000	0.000
44	A	128	ASP	-1	-0.886	-0.932	15.205	16.438	16.438	0.000	0.000	0.000	0.000
45	A	129	ASN	0	-0.077	-0.034	11.934	0.459	0.459	0.000	0.000	0.000	0.000
46	A	130	SER	0	-0.143	-0.072	13.608	1.384	1.384	0.000	0.000	0.000	0.000
47	A	131	PRO	0	0.039	0.033	15.806	-0.156	-0.156	0.000	0.000	0.000	0.000
48	A	132	ASP	-1	-0.935	-0.968	19.412	13.670	13.670	0.000	0.000	0.000	0.000
49	A	133	SER	0	-0.015	0.009	17.041	-0.108	-0.108	0.000	0.000	0.000	0.000
50	A	134	PRO	0	-0.020	-0.038	18.324	-0.442	-0.442	0.000	0.000	0.000	0.000
51	A	135	GLU	-1	-0.908	-0.956	13.955	19.444	19.444	0.000	0.000	0.000	0.000
52	A	136	LEU	0	0.034	0.024	17.141	-0.367	-0.367	0.000	0.000	0.000	0.000
53	A	137	ASN	0	0.040	0.010	18.620	-0.721	-0.721	0.000	0.000	0.000	0.000
54	A	138	LYS	1	0.945	0.979	19.056	-16.832	-16.832	0.000	0.000	0.000	0.000
55	A	139	VAL	0	-0.001	-0.006	16.592	-0.504	-0.504	0.000	0.000	0.000	0.000
56	A	140	LYS	1	0.913	0.966	20.032	-14.057	-14.057	0.000	0.000	0.000	0.000
57	A	141	LEU	0	-0.009	-0.009	22.671	-0.657	-0.657	0.000	0.000	0.000	0.000
58	A	142	LEU	0	-0.023	0.008	20.816	-0.536	-0.536	0.000	0.000	0.000	0.000
59	A	143	PHE	0	0.036	0.012	22.146	-0.421	-0.421	0.000	0.000	0.000	0.000
60	A	144	GLU	-1	-0.838	-0.914	24.161	10.565	10.565	0.000	0.000	0.000	0.000
61	A	145	ARG	1	0.966	0.985	27.237	-11.655	-11.655	0.000	0.000	0.000	0.000
62	A	146	GLY	0	0.053	0.013	26.443	-0.336	-0.336	0.000	0.000	0.000	0.000
63	A	147	LYS	1	0.860	0.936	27.456	-11.611	-11.611	0.000	0.000	0.000	0.000
64	A	148	GLU	-1	-0.891	-0.942	29.386	9.644	9.644	0.000	0.000	0.000	0.000
65	A	149	SER	0	-0.035	-0.018	30.194	-0.424	-0.424	0.000	0.000	0.000	0.000
66	A	150	LEU	0	-0.020	-0.006	27.732	-0.276	-0.276	0.000	0.000	0.000	0.000
67	A	151	GLU	-1	-0.898	-0.951	32.116	8.729	8.729	0.000	0.000	0.000	0.000
68	A	152	SER	0	-0.037	-0.022	35.202	-0.382	-0.382	0.000	0.000	0.000	0.000
69	A	153	GLU	-1	-0.768	-0.862	33.707	8.709	8.709	0.000	0.000	0.000	0.000
70	A	154	PHE	0	0.024	0.019	36.077	-0.235	-0.235	0.000	0.000	0.000	0.000
71	A	155	ARG	1	0.998	1.000	37.614	-7.747	-7.747	0.000	0.000	0.000	0.000
72	A	156	SER	0	-0.022	-0.018	38.384	-0.203	-0.203	0.000	0.000	0.000	0.000
73	A	157	LEU	0	-0.055	0.004	35.989	-0.249	-0.249	0.000	0.000	0.000	0.000
74	A	158	MET	0	0.043	0.029	40.487	-0.182	-0.182	0.000	0.000	0.000	0.000
75	A	159	THR	0	-0.068	-0.041	43.250	-0.239	-0.239	0.000	0.000	0.000	0.000
76	A	160	ARG	1	0.790	0.866	37.746	-8.311	-8.311	0.000	0.000	0.000	0.000
77	A	161	HIS	0	0.031	0.025	41.263	-0.225	-0.225	0.000	0.000	0.000	0.000
78	A	162	SER	0	0.002	0.022	45.725	-0.107	-0.107	0.000	0.000	0.000	0.000
79	A	163	LYS	1	0.825	0.936	48.016	-6.603	-6.603	0.000	0.000	0.000	0.000
80	A	164	VAL	0	-0.008	-0.005	51.386	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	165	VAL	0	0.002	0.001	54.625	0.019	0.019	0.000	0.000	0.000	0.000
82	A	166	SER	0	-0.032	-0.012	56.527	-0.101	-0.101	0.000	0.000	0.000	0.000
83	A	167	PRO	0	0.055	0.001	59.422	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	168	VAL	0	0.005	-0.001	62.864	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	169	LEU	0	0.056	0.038	56.015	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	170	LEU	0	0.003	-0.005	59.565	0.009	0.009	0.000	0.000	0.000	0.000
87	A	171	LEU	0	-0.016	-0.016	61.496	-0.033	-0.033	0.000	0.000	0.000	0.000
88	A	172	ASP	-1	-0.903	-0.940	62.024	4.940	4.940	0.000	0.000	0.000	0.000
89	A	173	LEU	0	-0.034	-0.015	57.436	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	174	ILE	0	-0.071	-0.039	61.229	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	175	SER	0	-0.078	-0.036	64.203	-0.057	-0.057	0.000	0.000	0.000	0.000
92	A	176	ALA	0	-0.041	-0.010	62.276	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	177	ASP	-1	-0.871	-0.912	63.027	4.946	4.946	0.000	0.000	0.000	0.000
94	A	178	ASP	-1	-0.918	-0.955	57.408	5.469	5.469	0.000	0.000	0.000	0.000
95	A	179	GLU	-1	-0.954	-0.976	52.693	6.053	6.053	0.000	0.000	0.000	0.000
96	A	188	LEU	0	0.018	0.005	51.581	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	189	GLU	-1	-0.891	-0.946	45.785	6.865	6.865	0.000	0.000	0.000	0.000
98	A	190	HIS	0	0.018	-0.009	47.249	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	191	LEU	0	-0.052	-0.032	42.273	0.009	0.009	0.000	0.000	0.000	0.000
100	A	192	PRO	0	0.025	0.026	41.932	-0.016	-0.016	0.000	0.000	0.000	0.000
101	A	193	GLU	-1	-0.804	-0.906	39.267	7.893	7.893	0.000	0.000	0.000	0.000
102	A	194	SER	0	-0.047	-0.027	36.976	0.120	0.120	0.000	0.000	0.000	0.000
103	A	195	VAL	0	0.033	0.013	36.984	0.222	0.222	0.000	0.000	0.000	0.000
104	A	196	LEU	0	0.031	0.023	38.285	0.150	0.150	0.000	0.000	0.000	0.000
105	A	197	ARG	1	0.958	0.976	31.544	-9.054	-9.054	0.000	0.000	0.000	0.000
106	A	198	ASP	-1	-0.860	-0.941	33.467	9.523	9.523	0.000	0.000	0.000	0.000
107	A	199	VAL	0	-0.015	-0.008	34.432	0.194	0.194	0.000	0.000	0.000	0.000
108	A	200	VAL	0	0.015	0.021	35.164	0.138	0.138	0.000	0.000	0.000	0.000
109	A	201	ARG	1	0.823	0.932	25.563	-10.965	-10.965	0.000	0.000	0.000	0.000
110	A	202	ILE	0	0.021	-0.010	31.684	0.268	0.268	0.000	0.000	0.000	0.000
111	A	203	SER	0	-0.040	-0.024	32.959	0.175	0.175	0.000	0.000	0.000	0.000
112	A	204	ARG	1	0.958	0.956	31.960	-8.815	-8.815	0.000	0.000	0.000	0.000
113	A	205	TRP	0	0.021	0.018	25.034	0.012	0.012	0.000	0.000	0.000	0.000
114	A	206	LEU	0	-0.002	-0.024	29.968	0.215	0.215	0.000	0.000	0.000	0.000
115	A	207	VAL	0	-0.069	-0.022	32.170	-0.059	-0.059	0.000	0.000	0.000	0.000
116	A	208	GLU	-1	-0.934	-0.964	26.652	11.288	11.288	0.000	0.000	0.000	0.000
117	A	209	TYR	0	-0.050	-0.013	24.029	0.567	0.567	0.000	0.000	0.000	0.000
118	A	210	GLY	0	-0.054	-0.034	28.422	0.151	0.151	0.000	0.000	0.000	0.000
119	A	211	ARG	1	0.826	0.897	31.554	-9.960	-9.960	0.000	0.000	0.000	0.000
120	A	212	ASN	0	0.011	0.018	33.490	-0.241	-0.241	0.000	0.000	0.000	0.000
121	A	213	GLN	0	0.036	-0.001	36.400	0.029	0.029	0.000	0.000	0.000	0.000
122	A	214	ASP	-1	-0.863	-0.927	39.036	7.616	7.616	0.000	0.000	0.000	0.000
123	A	215	PHE	0	-0.001	-0.011	36.780	-0.171	-0.171	0.000	0.000	0.000	0.000
124	A	216	MET	0	-0.009	0.000	38.815	-0.187	-0.187	0.000	0.000	0.000	0.000
125	A	217	ASN	0	0.033	0.009	42.188	-0.273	-0.273	0.000	0.000	0.000	0.000
126	A	218	VAL	0	-0.045	-0.015	41.878	-0.167	-0.167	0.000	0.000	0.000	0.000
127	A	219	TYR	0	0.018	-0.001	42.741	-0.139	-0.139	0.000	0.000	0.000	0.000
128	A	220	TYR	0	0.048	0.010	44.582	-0.146	-0.146	0.000	0.000	0.000	0.000
129	A	221	GLN	0	0.002	0.004	47.565	-0.092	-0.092	0.000	0.000	0.000	0.000
130	A	222	ILE	0	-0.055	-0.021	44.610	-0.136	-0.136	0.000	0.000	0.000	0.000
131	A	223	ARG	1	0.780	0.862	46.626	-6.687	-6.687	0.000	0.000	0.000	0.000
132	A	224	SER	0	0.027	0.030	49.865	-0.163	-0.163	0.000	0.000	0.000	0.000
133	A	225	SER	0	-0.007	0.002	52.069	-0.161	-0.161	0.000	0.000	0.000	0.000
134	A	226	GLN	0	-0.058	-0.067	51.010	-0.210	-0.210	0.000	0.000	0.000	0.000
135	A	227	LEU	0	0.028	0.034	53.910	-0.115	-0.115	0.000	0.000	0.000	0.000
136	A	228	ASP	-1	-0.785	-0.910	55.625	5.258	5.258	0.000	0.000	0.000	0.000
137	A	229	ARG	1	0.906	0.952	55.741	-5.844	-5.844	0.000	0.000	0.000	0.000
138	A	230	SER	0	-0.006	-0.001	56.197	-0.080	-0.080	0.000	0.000	0.000	0.000
139	A	231	ILE	0	0.007	0.017	58.900	-0.097	-0.097	0.000	0.000	0.000	0.000
140	A	232	LYS	1	0.898	0.937	61.784	-5.292	-5.292	0.000	0.000	0.000	0.000
141	A	233	GLY	0	0.000	0.004	62.008	-0.083	-0.083	0.000	0.000	0.000	0.000
142	A	234	LEU	0	-0.020	-0.009	63.147	-0.067	-0.067	0.000	0.000	0.000	0.000
143	A	235	LYS	1	0.897	0.931	64.861	-4.733	-4.733	0.000	0.000	0.000	0.000
144	A	236	GLU	-1	-0.953	-0.983	66.266	4.612	4.612	0.000	0.000	0.000	0.000
145	A	237	HIS	0	0.015	0.010	66.197	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	238	PHE	0	0.012	0.003	68.127	-0.044	-0.044	0.000	0.000	0.000	0.000
147	A	239	ARG	1	0.890	0.964	71.218	-4.580	-4.580	0.000	0.000	0.000	0.000
148	A	240	LYS	1	0.856	0.954	66.930	-4.820	-4.820	0.000	0.000	0.000	0.000
149	A	241	SER	0	-0.051	-0.024	71.022	-0.067	-0.067	0.000	0.000	0.000	0.000
150	A	275	LEU	0	-0.017	-0.026	80.597	0.006	0.006	0.000	0.000	0.000	0.000
151	A	276	ASP	-1	-0.878	-0.940	79.697	4.059	4.059	0.000	0.000	0.000	0.000
152	A	277	VAL	0	0.053	0.019	75.218	0.055	0.055	0.000	0.000	0.000	0.000
153	A	278	GLU	-1	-0.893	-0.941	73.046	4.500	4.500	0.000	0.000	0.000	0.000
154	A	279	THR	0	0.002	-0.005	74.004	0.046	0.046	0.000	0.000	0.000	0.000
155	A	280	ASP	-1	-0.823	-0.921	74.213	4.411	4.411	0.000	0.000	0.000	0.000
156	A	281	ALA	0	-0.012	-0.003	70.409	0.078	0.078	0.000	0.000	0.000	0.000
157	A	282	TYR	0	-0.023	-0.023	68.968	0.078	0.078	0.000	0.000	0.000	0.000
158	A	283	ILE	0	0.007	0.006	69.456	0.067	0.067	0.000	0.000	0.000	0.000
159	A	284	HIS	1	0.877	0.932	67.377	-4.520	-4.520	0.000	0.000	0.000	0.000
160	A	285	CYS	0	-0.023	-0.009	65.203	0.110	0.110	0.000	0.000	0.000	0.000
161	A	286	VAL	0	0.001	0.011	64.398	0.101	0.101	0.000	0.000	0.000	0.000
162	A	287	SER	0	0.036	0.009	64.445	0.038	0.038	0.000	0.000	0.000	0.000
163	A	288	ALA	0	-0.016	-0.010	61.924	0.080	0.080	0.000	0.000	0.000	0.000
164	A	289	PHE	0	-0.018	-0.016	58.919	0.112	0.112	0.000	0.000	0.000	0.000
165	A	290	VAL	0	0.021	0.018	59.201	0.106	0.106	0.000	0.000	0.000	0.000
166	A	291	LYS	1	0.862	0.933	58.666	-5.071	-5.071	0.000	0.000	0.000	0.000
167	A	292	LEU	0	0.013	-0.010	55.437	0.137	0.137	0.000	0.000	0.000	0.000
168	A	293	ALA	0	-0.006	0.013	54.564	0.144	0.144	0.000	0.000	0.000	0.000
169	A	294	GLN	0	0.058	0.009	53.901	0.166	0.166	0.000	0.000	0.000	0.000
170	A	295	SER	0	-0.063	-0.020	52.563	0.175	0.175	0.000	0.000	0.000	0.000
171	A	296	GLU	-1	-0.776	-0.891	50.180	6.495	6.495	0.000	0.000	0.000	0.000
172	A	297	TYR	0	-0.007	0.002	48.925	0.161	0.161	0.000	0.000	0.000	0.000
173	A	298	ARG	1	0.897	0.938	48.186	-5.876	-5.876	0.000	0.000	0.000	0.000
174	A	299	LEU	0	-0.001	0.011	44.198	0.173	0.173	0.000	0.000	0.000	0.000
175	A	300	LEU	0	-0.037	-0.014	44.267	0.194	0.194	0.000	0.000	0.000	0.000
176	A	301	MET	0	-0.042	-0.020	43.689	0.151	0.151	0.000	0.000	0.000	0.000
177	A	302	GLU	-1	-0.938	-0.942	40.928	7.662	7.662	0.000	0.000	0.000	0.000
178	A	303	ILE	0	-0.061	-0.034	39.197	0.284	0.284	0.000	0.000	0.000	0.000
179	A	304	ILE	0	-0.056	-0.007	39.303	0.225	0.225	0.000	0.000	0.000	0.000
180	A	305	PRO	0	0.020	0.003	37.595	-0.063	-0.063	0.000	0.000	0.000	0.000
181	A	306	GLU	-1	-0.841	-0.924	39.845	7.014	7.014	0.000	0.000	0.000	0.000
182	A	307	HIS	0	0.028	0.002	39.933	-0.268	-0.268	0.000	0.000	0.000	0.000
183	A	308	HIS	0	-0.011	-0.025	39.715	-0.301	-0.301	0.000	0.000	0.000	0.000
184	A	309	GLN	0	0.025	0.033	42.601	-0.304	-0.304	0.000	0.000	0.000	0.000
185	A	310	LYS	1	0.943	0.986	45.930	-6.308	-6.308	0.000	0.000	0.000	0.000
186	A	311	LYS	1	0.893	0.958	44.617	-7.157	-7.157	0.000	0.000	0.000	0.000
187	A	312	THR	0	0.017	-0.003	45.206	-0.064	-0.064	0.000	0.000	0.000	0.000
188	A	313	PHE	0	0.011	-0.003	47.749	-0.039	-0.039	0.000	0.000	0.000	0.000
189	A	314	ASP	-1	-0.765	-0.892	50.308	5.721	5.721	0.000	0.000	0.000	0.000
190	A	315	SER	0	-0.047	-0.027	50.056	-0.098	-0.098	0.000	0.000	0.000	0.000
191	A	316	LEU	0	-0.081	-0.022	48.693	-0.051	-0.051	0.000	0.000	0.000	0.000
192	A	317	ILE	0	0.023	-0.002	51.882	-0.068	-0.068	0.000	0.000	0.000	0.000
193	A	318	GLN	0	-0.046	-0.011	55.238	-0.216	-0.216	0.000	0.000	0.000	0.000
194	A	319	ASP	-1	-0.812	-0.897	56.199	5.645	5.645	0.000	0.000	0.000	0.000
195	A	320	ALA	0	-0.027	-0.004	57.752	-0.107	-0.107	0.000	0.000	0.000	0.000
196	A	321	LEU	0	-0.022	-0.005	59.334	-0.118	-0.118	0.000	0.000	0.000	0.000
197	A	322	ASP	-1	-0.798	-0.891	60.795	5.187	5.187	0.000	0.000	0.000	0.000
198	A	323	GLY	0	-0.042	-0.022	62.267	-0.108	-0.108	0.000	0.000	0.000	0.000
199	A	324	LEU	0	-0.008	0.004	63.741	-0.098	-0.098	0.000	0.000	0.000	0.000
200	A	325	MET	0	-0.034	-0.021	65.009	-0.121	-0.121	0.000	0.000	0.000	0.000
201	A	326	LEU	0	0.000	-0.002	65.402	-0.093	-0.093	0.000	0.000	0.000	0.000
202	A	327	GLU	-1	-0.895	-0.929	68.196	4.518	4.518	0.000	0.000	0.000	0.000
203	A	328	GLY	0	0.041	0.012	69.804	-0.079	-0.079	0.000	0.000	0.000	0.000
204	A	329	GLU	-1	-0.834	-0.935	71.236	4.351	4.351	0.000	0.000	0.000	0.000
205	A	330	ASN	0	-0.054	-0.022	71.366	-0.105	-0.105	0.000	0.000	0.000	0.000
206	A	331	ILE	0	0.011	0.015	73.788	-0.085	-0.085	0.000	0.000	0.000	0.000
207	A	332	VAL	0	0.012	0.019	75.650	-0.088	-0.088	0.000	0.000	0.000	0.000
208	A	333	SER	0	-0.069	-0.039	77.078	-0.099	-0.099	0.000	0.000	0.000	0.000
209	A	334	ALA	0	-0.027	-0.026	78.557	-0.065	-0.065	0.000	0.000	0.000	0.000
210	A	335	ALA	0	0.057	0.036	80.346	-0.065	-0.065	0.000	0.000	0.000	0.000
211	A	336	ARG	1	0.965	0.983	79.435	-4.084	-4.084	0.000	0.000	0.000	0.000
212	A	337	LYS	1	0.941	0.958	80.596	-4.079	-4.079	0.000	0.000	0.000	0.000
213	A	338	ALA	0	-0.033	-0.007	84.696	-0.053	-0.053	0.000	0.000	0.000	0.000
214	A	339	ILE	0	0.073	0.037	85.431	-0.048	-0.048	0.000	0.000	0.000	0.000
215	A	340	ILE	0	-0.028	0.006	86.532	-0.045	-0.045	0.000	0.000	0.000	0.000
216	A	341	ARG	1	0.785	0.897	86.536	-3.753	-3.753	0.000	0.000	0.000	0.000
217	A	342	HIS	0	-0.029	-0.025	91.143	-0.067	-0.067	0.000	0.000	0.000	0.000
218	A	343	ASP	-1	-0.818	-0.890	88.128	3.673	3.673	0.000	0.000	0.000	0.000
219	A	344	PHE	0	0.037	-0.004	88.650	0.048	0.048	0.000	0.000	0.000	0.000
220	A	345	SER	0	0.021	0.038	88.068	0.024	0.024	0.000	0.000	0.000	0.000
221	A	346	THR	0	-0.062	-0.036	82.853	0.052	0.052	0.000	0.000	0.000	0.000
222	A	347	VAL	0	-0.028	-0.032	83.490	0.044	0.044	0.000	0.000	0.000	0.000
223	A	348	LEU	0	0.040	0.015	83.544	0.036	0.036	0.000	0.000	0.000	0.000
224	A	349	THR	0	-0.038	-0.011	80.149	0.023	0.023	0.000	0.000	0.000	0.000
225	A	350	VAL	0	0.042	0.012	78.650	0.064	0.064	0.000	0.000	0.000	0.000
226	A	351	PHE	0	-0.022	-0.011	78.701	0.047	0.047	0.000	0.000	0.000	0.000
227	A	352	PRO	0	-0.015	-0.002	77.981	0.037	0.037	0.000	0.000	0.000	0.000
228	A	353	ILE	0	0.057	0.023	73.419	0.058	0.058	0.000	0.000	0.000	0.000
229	A	354	LEU	0	-0.014	0.008	74.191	0.067	0.067	0.000	0.000	0.000	0.000
230	A	355	ARG	1	0.944	0.980	74.966	-4.058	-4.058	0.000	0.000	0.000	0.000
231	A	356	HIS	0	0.044	0.030	68.508	-0.016	-0.016	0.000	0.000	0.000	0.000
232	A	357	LEU	0	-0.006	0.013	69.671	0.075	0.075	0.000	0.000	0.000	0.000
233	A	358	LYS	1	0.792	0.892	70.141	-4.208	-4.208	0.000	0.000	0.000	0.000
234	A	359	GLN	0	-0.021	-0.016	71.198	-0.041	-0.041	0.000	0.000	0.000	0.000
235	A	360	THR	0	0.031	-0.005	65.491	0.049	0.049	0.000	0.000	0.000	0.000
236	A	361	LYS	1	0.861	0.932	66.035	-4.693	-4.693	0.000	0.000	0.000	0.000
237	A	362	PRO	0	-0.012	-0.001	65.470	0.077	0.077	0.000	0.000	0.000	0.000
238	A	363	GLU	-1	-0.890	-0.943	62.466	5.054	5.054	0.000	0.000	0.000	0.000
239	A	364	PHE	0	-0.015	-0.022	61.223	0.112	0.112	0.000	0.000	0.000	0.000
240	A	365	ASP	-1	-0.870	-0.948	60.880	5.039	5.039	0.000	0.000	0.000	0.000
241	A	366	GLN	0	-0.041	-0.024	58.822	0.155	0.155	0.000	0.000	0.000	0.000
242	A	367	VAL	0	-0.006	0.001	56.464	0.115	0.115	0.000	0.000	0.000	0.000
243	A	368	LEU	0	0.007	0.015	55.965	0.110	0.110	0.000	0.000	0.000	0.000
244	A	369	GLN	0	0.024	0.042	56.180	0.047	0.047	0.000	0.000	0.000	0.000
245	A	370	GLY	0	-0.066	-0.048	53.620	0.118	0.118	0.000	0.000	0.000	0.000
246	A	371	THR	0	-0.066	-0.038	53.547	0.075	0.075	0.000	0.000	0.000	0.000
247	A	372	ALA	0	0.042	0.008	55.383	-0.064	-0.064	0.000	0.000	0.000	0.000
248	A	373	ALA	0	0.005	-0.010	57.141	-0.077	-0.077	0.000	0.000	0.000	0.000
249	A	374	SER	0	-0.045	-0.029	59.626	-0.065	-0.065	0.000	0.000	0.000	0.000
250	A	375	THR	0	0.023	0.003	57.325	-0.080	-0.080	0.000	0.000	0.000	0.000
251	A	376	LYS	1	0.919	0.963	58.685	-5.497	-5.497	0.000	0.000	0.000	0.000
252	A	377	ASN	0	0.002	-0.007	62.090	-0.084	-0.084	0.000	0.000	0.000	0.000
253	A	378	LYS	1	0.791	0.897	60.398	-5.389	-5.389	0.000	0.000	0.000	0.000
254	A	379	LEU	0	0.071	0.046	65.298	-0.072	-0.072	0.000	0.000	0.000	0.000
255	A	380	PRO	0	-0.042	-0.030	66.505	-0.083	-0.083	0.000	0.000	0.000	0.000
256	A	381	GLY	0	0.038	0.029	68.758	-0.079	-0.079	0.000	0.000	0.000	0.000
257	A	382	LEU	0	0.053	0.033	69.759	-0.074	-0.074	0.000	0.000	0.000	0.000
258	A	383	ILE	0	-0.007	-0.011	70.742	-0.081	-0.081	0.000	0.000	0.000	0.000
259	A	384	THR	0	0.022	0.019	73.401	-0.079	-0.079	0.000	0.000	0.000	0.000
260	A	385	SER	0	-0.040	-0.021	74.308	-0.103	-0.103	0.000	0.000	0.000	0.000
261	A	386	MET	0	-0.037	-0.035	74.374	-0.053	-0.053	0.000	0.000	0.000	0.000
262	A	387	GLU	-1	-0.821	-0.921	77.238	4.131	4.131	0.000	0.000	0.000	0.000
263	A	388	THR	0	-0.005	0.008	79.065	-0.076	-0.076	0.000	0.000	0.000	0.000
264	A	389	ILE	0	-0.102	-0.052	79.940	-0.062	-0.062	0.000	0.000	0.000	0.000
265	A	390	GLY	0	0.054	0.008	81.673	-0.045	-0.045	0.000	0.000	0.000	0.000
266	A	391	ALA	0	0.035	0.016	83.301	-0.057	-0.057	0.000	0.000	0.000	0.000
267	A	392	LYS	1	0.836	0.925	84.950	-3.769	-3.769	0.000	0.000	0.000	0.000
268	A	393	ALA	0	0.021	0.011	85.744	-0.045	-0.045	0.000	0.000	0.000	0.000
269	A	394	LEU	0	0.022	0.009	86.463	-0.046	-0.046	0.000	0.000	0.000	0.000
270	A	395	GLU	-1	-0.821	-0.896	89.394	3.513	3.513	0.000	0.000	0.000	0.000
271	A	396	ASP	-1	-0.860	-0.932	90.324	3.574	3.574	0.000	0.000	0.000	0.000
272	A	397	PHE	0	0.000	0.016	91.950	-0.050	-0.050	0.000	0.000	0.000	0.000
273	A	398	ALA	0	-0.066	-0.035	93.697	-0.047	-0.047	0.000	0.000	0.000	0.000
274	A	399	ASP	-1	-0.858	-0.945	95.255	3.364	3.364	0.000	0.000	0.000	0.000
275	A	400	ASN	0	-0.048	-0.025	94.526	-0.012	-0.012	0.000	0.000	0.000	0.000
276	A	401	ILE	0	0.013	0.007	97.496	-0.046	-0.046	0.000	0.000	0.000	0.000
277	A	402	LYS	1	0.854	0.944	98.990	-3.325	-3.325	0.000	0.000	0.000	0.000
278	A	403	ASN	0	-0.065	-0.051	100.306	-0.034	-0.034	0.000	0.000	0.000	0.000
279	A	404	ASP	-1	-0.820	-0.894	102.074	3.153	3.153	0.000	0.000	0.000	0.000
280	A	405	PRO	0	-0.031	-0.023	102.907	-0.035	-0.035	0.000	0.000	0.000	0.000
281	A	406	ASP	-1	-0.826	-0.912	106.119	2.967	2.967	0.000	0.000	0.000	0.000
282	A	407	LYS	1	0.853	0.922	109.274	-3.014	-3.014	0.000	0.000	0.000	0.000
283	A	408	GLU	-1	-0.866	-0.949	111.353	2.824	2.824	0.000	0.000	0.000	0.000
284	A	409	TYR	0	-0.009	-0.016	105.879	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	410	ASN	0	-0.040	-0.010	105.694	-0.024	-0.024	0.000	0.000	0.000	0.000
286	A	411	MET	0	0.037	0.035	109.065	0.035	0.035	0.000	0.000	0.000	0.000
287	A	412	PRO	0	-0.020	0.021	110.359	-0.021	-0.021	0.000	0.000	0.000	0.000
288	A	413	LYS	1	1.025	1.004	112.957	-2.856	-2.856	0.000	0.000	0.000	0.000
289	A	414	ASP	-1	-0.885	-0.967	114.426	2.838	2.838	0.000	0.000	0.000	0.000
290	A	415	GLY	0	0.017	0.023	114.819	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	416	THR	0	-0.012	0.007	110.623	0.006	0.006	0.000	0.000	0.000	0.000
292	A	417	VAL	0	-0.042	-0.033	106.352	0.005	0.005	0.000	0.000	0.000	0.000
293	A	418	HIS	0	0.003	-0.002	105.527	0.015	0.015	0.000	0.000	0.000	0.000
294	A	419	GLU	-1	-0.869	-0.933	101.161	3.231	3.231	0.000	0.000	0.000	0.000
295	A	420	LEU	0	0.007	0.005	100.763	0.035	0.035	0.000	0.000	0.000	0.000
296	A	421	THR	0	-0.027	-0.037	101.464	0.031	0.031	0.000	0.000	0.000	0.000
297	A	422	SER	0	-0.015	-0.013	101.398	0.010	0.010	0.000	0.000	0.000	0.000
298	A	423	ASN	0	-0.008	-0.006	97.754	0.031	0.031	0.000	0.000	0.000	0.000
299	A	424	ALA	0	-0.006	0.001	96.973	0.041	0.041	0.000	0.000	0.000	0.000
300	A	425	ILE	0	-0.049	-0.031	97.075	0.027	0.027	0.000	0.000	0.000	0.000
301	A	426	LEU	0	0.026	-0.002	93.968	0.031	0.031	0.000	0.000	0.000	0.000
302	A	427	PHE	0	0.036	0.016	89.889	0.038	0.038	0.000	0.000	0.000	0.000
303	A	428	LEU	0	-0.004	-0.007	92.161	0.039	0.039	0.000	0.000	0.000	0.000
304	A	429	GLN	0	-0.060	-0.020	93.062	0.002	0.002	0.000	0.000	0.000	0.000
305	A	430	GLN	0	0.031	0.012	88.847	0.037	0.037	0.000	0.000	0.000	0.000
306	A	431	LEU	0	-0.002	0.002	88.019	0.042	0.042	0.000	0.000	0.000	0.000
307	A	432	LEU	0	-0.079	-0.037	87.990	0.024	0.024	0.000	0.000	0.000	0.000
308	A	433	ASP	-1	-0.900	-0.941	85.340	3.724	3.724	0.000	0.000	0.000	0.000
309	A	434	PHE	0	-0.071	-0.048	81.339	0.080	0.080	0.000	0.000	0.000	0.000
310	A	435	GLN	0	0.045	0.035	84.491	0.014	0.014	0.000	0.000	0.000	0.000
311	A	436	GLU	-1	-0.848	-0.933	81.504	3.893	3.893	0.000	0.000	0.000	0.000
312	A	437	THR	0	-0.066	-0.018	79.789	0.044	0.044	0.000	0.000	0.000	0.000
313	A	438	ALA	0	0.055	0.014	81.620	0.017	0.017	0.000	0.000	0.000	0.000
314	A	439	GLY	0	-0.010	-0.003	84.822	-0.016	-0.016	0.000	0.000	0.000	0.000
315	A	440	ALA	0	-0.056	-0.042	80.053	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	441	MET	0	0.002	0.041	81.174	0.014	0.014	0.000	0.000	0.000	0.000
317	A	442	LEU	0	0.000	0.011	82.373	0.005	0.005	0.000	0.000	0.000	0.000
318	A	443	ALA	0	-0.021	-0.025	82.965	-0.009	-0.009	0.000	0.000	0.000	0.000
319	A	444	SER	0	-0.071	-0.049	79.535	0.006	0.006	0.000	0.000	0.000	0.000
320	A	445	GLN	0	-0.050	-0.024	80.619	0.017	0.017	0.000	0.000	0.000	0.000
321	A	446	GLU	-1	-1.008	-0.992	83.670	3.643	3.643	0.000	0.000	0.000	0.000
322	A	455	SER	0	0.019	-0.007	81.515	0.010	0.010	0.000	0.000	0.000	0.000
323	A	456	SER	0	0.062	0.020	81.972	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	457	GLU	-1	-0.868	-0.938	83.968	3.550	3.550	0.000	0.000	0.000	0.000
325	A	458	PHE	0	-0.036	-0.018	85.279	-0.040	-0.040	0.000	0.000	0.000	0.000
326	A	459	SER	0	0.030	0.021	84.282	-0.028	-0.028	0.000	0.000	0.000	0.000
327	A	460	LYS	1	0.976	1.007	86.448	-3.604	-3.604	0.000	0.000	0.000	0.000
328	A	461	ARG	1	0.940	0.960	88.896	-3.476	-3.476	0.000	0.000	0.000	0.000
329	A	462	LEU	0	0.016	0.048	87.201	-0.046	-0.046	0.000	0.000	0.000	0.000
330	A	463	LEU	0	0.052	0.035	88.623	-0.033	-0.033	0.000	0.000	0.000	0.000
331	A	464	SER	0	-0.030	-0.060	90.495	-0.045	-0.045	0.000	0.000	0.000	0.000
332	A	465	THR	0	-0.022	-0.037	93.576	-0.049	-0.049	0.000	0.000	0.000	0.000
333	A	466	TYR	0	-0.053	-0.048	91.858	-0.040	-0.040	0.000	0.000	0.000	0.000
334	A	467	ILE	0	0.035	0.012	92.591	-0.029	-0.029	0.000	0.000	0.000	0.000
335	A	468	CYS	0	-0.066	-0.029	95.525	-0.049	-0.049	0.000	0.000	0.000	0.000
336	A	469	LYS	1	0.846	0.924	93.459	-3.504	-3.504	0.000	0.000	0.000	0.000
337	A	470	VAL	0	0.045	0.037	95.137	-0.033	-0.033	0.000	0.000	0.000	0.000
338	A	471	LEU	0	0.027	0.017	98.280	-0.036	-0.036	0.000	0.000	0.000	0.000
339	A	472	GLY	0	0.002	0.005	101.273	-0.037	-0.037	0.000	0.000	0.000	0.000
340	A	473	ASN	0	-0.050	-0.032	99.439	-0.012	-0.012	0.000	0.000	0.000	0.000
341	A	474	LEU	0	0.036	0.014	101.872	-0.025	-0.025	0.000	0.000	0.000	0.000
342	A	475	GLN	0	-0.030	-0.021	103.501	-0.009	-0.009	0.000	0.000	0.000	0.000
343	A	476	LEU	0	-0.008	-0.009	105.717	-0.035	-0.035	0.000	0.000	0.000	0.000
344	A	477	ASN	0	0.004	-0.006	104.893	-0.039	-0.039	0.000	0.000	0.000	0.000
345	A	478	LEU	0	0.008	-0.001	106.854	-0.030	-0.030	0.000	0.000	0.000	0.000
346	A	479	LEU	0	-0.037	-0.007	109.158	-0.039	-0.039	0.000	0.000	0.000	0.000
347	A	480	SER	0	-0.024	0.000	109.809	-0.040	-0.040	0.000	0.000	0.000	0.000
348	A	481	LYS	1	0.859	0.930	106.122	-3.091	-3.091	0.000	0.000	0.000	0.000
349	A	482	SER	0	-0.050	-0.035	111.717	-0.032	-0.032	0.000	0.000	0.000	0.000
350	A	483	LYS	1	0.869	0.930	114.704	-2.832	-2.832	0.000	0.000	0.000	0.000
351	A	484	VAL	0	0.011	0.025	113.355	-0.018	-0.018	0.000	0.000	0.000	0.000
352	A	485	TYR	0	-0.066	-0.048	114.589	-0.011	-0.011	0.000	0.000	0.000	0.000
353	A	486	GLU	-1	-0.908	-0.953	119.342	2.622	2.622	0.000	0.000	0.000	0.000
354	A	487	ASP	-1	-0.877	-0.933	122.764	2.594	2.594	0.000	0.000	0.000	0.000
355	A	488	PRO	0	0.025	-0.003	122.004	0.022	0.022	0.000	0.000	0.000	0.000
356	A	489	ALA	0	-0.008	-0.012	121.732	0.017	0.017	0.000	0.000	0.000	0.000
357	A	490	LEU	0	-0.007	0.006	118.652	0.015	0.015	0.000	0.000	0.000	0.000
358	A	491	SER	0	0.001	-0.008	117.500	0.020	0.020	0.000	0.000	0.000	0.000
359	A	492	ALA	0	-0.023	-0.006	116.787	0.028	0.028	0.000	0.000	0.000	0.000
360	A	493	ILE	0	0.005	0.009	117.218	0.020	0.020	0.000	0.000	0.000	0.000
361	A	494	PHE	0	0.030	0.024	110.028	0.027	0.027	0.000	0.000	0.000	0.000
362	A	495	LEU	0	-0.041	-0.020	112.297	0.033	0.033	0.000	0.000	0.000	0.000
363	A	496	HIS	0	-0.013	0.011	112.629	0.021	0.021	0.000	0.000	0.000	0.000
364	A	497	ASN	0	-0.025	-0.054	112.072	0.018	0.018	0.000	0.000	0.000	0.000
365	A	498	ASN	0	0.013	0.008	108.367	0.060	0.060	0.000	0.000	0.000	0.000
366	A	499	TYR	0	0.038	0.014	107.880	0.037	0.037	0.000	0.000	0.000	0.000
367	A	500	ASN	0	0.017	0.013	108.664	0.016	0.016	0.000	0.000	0.000	0.000
368	A	501	TYR	0	-0.008	-0.001	102.404	0.025	0.025	0.000	0.000	0.000	0.000
369	A	502	ILE	0	0.025	0.008	103.367	0.027	0.027	0.000	0.000	0.000	0.000
370	A	503	LEU	0	-0.052	-0.023	104.027	0.025	0.025	0.000	0.000	0.000	0.000
371	A	504	LYS	1	0.845	0.928	105.810	-2.930	-2.930	0.000	0.000	0.000	0.000
372	A	505	SER	0	-0.022	-0.019	100.899	0.026	0.026	0.000	0.000	0.000	0.000
373	A	506	LEU	0	-0.118	-0.045	100.234	0.041	0.041	0.000	0.000	0.000	0.000
374	A	507	GLU	-1	-0.766	-0.910	101.311	3.055	3.055	0.000	0.000	0.000	0.000
375	A	508	LYS	1	0.891	0.962	99.973	-3.144	-3.144	0.000	0.000	0.000	0.000
376	A	509	SER	0	0.002	0.001	95.585	0.040	0.040	0.000	0.000	0.000	0.000
377	A	510	GLU	-1	-0.891	-0.947	91.208	3.521	3.521	0.000	0.000	0.000	0.000
378	A	511	LEU	0	0.071	0.028	94.611	0.003	0.003	0.000	0.000	0.000	0.000
379	A	512	ILE	0	0.029	0.037	96.617	0.009	0.009	0.000	0.000	0.000	0.000
380	A	513	GLN	0	-0.038	-0.022	94.459	0.017	0.017	0.000	0.000	0.000	0.000
381	A	514	LEU	0	0.021	0.008	91.204	0.012	0.012	0.000	0.000	0.000	0.000
382	A	515	VAL	0	0.003	0.040	95.164	0.004	0.004	0.000	0.000	0.000	0.000
383	A	516	ALA	0	0.065	0.039	98.267	-0.012	-0.012	0.000	0.000	0.000	0.000
384	A	517	VAL	0	-0.020	-0.001	93.516	-0.018	-0.018	0.000	0.000	0.000	0.000
385	A	518	THR	0	-0.092	-0.070	95.867	-0.012	-0.012	0.000	0.000	0.000	0.000
386	A	519	GLN	0	-0.038	-0.014	98.603	-0.061	-0.061	0.000	0.000	0.000	0.000
387	A	520	LYS	1	0.857	0.924	99.086	-3.253	-3.253	0.000	0.000	0.000	0.000
388	A	521	THR	0	0.019	-0.004	103.541	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	522	ALA	0	0.039	0.032	103.631	-0.028	-0.028	0.000	0.000	0.000	0.000
390	A	523	GLU	-1	-0.841	-0.923	105.218	3.057	3.057	0.000	0.000	0.000	0.000
391	A	524	ARG	1	0.938	0.967	106.812	-2.930	-2.930	0.000	0.000	0.000	0.000
392	A	525	SER	0	0.032	0.005	108.629	-0.029	-0.029	0.000	0.000	0.000	0.000
393	A	526	TYR	0	0.030	0.022	103.981	-0.025	-0.025	0.000	0.000	0.000	0.000
394	A	527	ARG	1	0.864	0.944	108.099	-2.994	-2.994	0.000	0.000	0.000	0.000
395	A	528	GLU	-1	-0.891	-0.951	112.677	2.826	2.826	0.000	0.000	0.000	0.000
396	A	529	HIS	0	-0.079	-0.042	112.420	-0.029	-0.029	0.000	0.000	0.000	0.000
397	A	530	ILE	0	-0.016	-0.007	110.817	-0.019	-0.019	0.000	0.000	0.000	0.000
398	A	531	GLU	-1	-0.906	-0.945	114.958	2.693	2.693	0.000	0.000	0.000	0.000
399	A	532	GLN	0	-0.019	-0.014	117.890	-0.038	-0.038	0.000	0.000	0.000	0.000
400	A	533	GLN	0	0.008	-0.001	115.494	-0.036	-0.036	0.000	0.000	0.000	0.000
401	A	534	ILE	0	0.030	0.025	117.874	-0.020	-0.020	0.000	0.000	0.000	0.000
402	A	535	GLN	0	0.022	0.006	120.807	-0.012	-0.012	0.000	0.000	0.000	0.000
403	A	536	THR	0	-0.076	-0.039	121.421	-0.027	-0.027	0.000	0.000	0.000	0.000
404	A	537	TYR	0	-0.008	-0.028	121.806	-0.024	-0.024	0.000	0.000	0.000	0.000
405	A	538	GLN	0	0.004	-0.001	123.580	-0.026	-0.026	0.000	0.000	0.000	0.000
406	A	539	ARG	1	0.943	0.978	125.095	-2.628	-2.628	0.000	0.000	0.000	0.000
407	A	540	SER	0	-0.044	-0.025	126.832	-0.026	-0.026	0.000	0.000	0.000	0.000
408	A	541	TRP	0	0.050	0.005	127.859	-0.035	-0.035	0.000	0.000	0.000	0.000
409	A	542	LEU	0	-0.018	0.002	131.316	-0.022	-0.022	0.000	0.000	0.000	0.000
410	A	543	LYS	1	0.943	0.987	133.467	-2.447	-2.447	0.000	0.000	0.000	0.000
411	A	544	VAL	0	-0.021	0.000	134.077	-0.021	-0.021	0.000	0.000	0.000	0.000
412	A	545	THR	0	-0.017	-0.036	134.962	-0.023	-0.023	0.000	0.000	0.000	0.000
413	A	546	ASP	-1	-0.867	-0.937	137.285	2.373	2.373	0.000	0.000	0.000	0.000
414	A	547	TYR	0	-0.057	-0.016	139.215	-0.021	-0.021	0.000	0.000	0.000	0.000
415	A	548	ILE	0	-0.044	-0.010	139.613	-0.022	-0.022	0.000	0.000	0.000	0.000
416	A	549	ALA	0	0.042	0.033	139.798	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	550	GLU	-1	-0.729	-0.865	141.807	2.241	2.241	0.000	0.000	0.000	0.000
418	A	551	LYS	1	0.855	0.942	138.345	-2.371	-2.371	0.000	0.000	0.000	0.000
419	A	552	ASN	0	-0.044	-0.013	143.629	-0.017	-0.017	0.000	0.000	0.000	0.000
420	A	553	LEU	0	-0.032	-0.017	145.527	-0.014	-0.014	0.000	0.000	0.000	0.000
421	A	554	PRO	0	-0.052	-0.016	148.271	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	555	VAL	0	0.059	0.021	150.829	0.002	0.002	0.000	0.000	0.000	0.000
423	A	556	PHE	0	-0.044	-0.014	152.098	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	557	GLN	0	0.043	0.017	150.438	0.017	0.017	0.000	0.000	0.000	0.000
425	A	558	PRO	0	-0.021	-0.003	154.965	-0.012	-0.012	0.000	0.000	0.000	0.000
426	A	559	GLY	0	0.080	0.021	157.781	0.010	0.010	0.000	0.000	0.000	0.000
427	A	560	VAL	0	-0.062	-0.017	160.254	-0.007	-0.007	0.000	0.000	0.000	0.000
428	A	561	LYN	0	0.035	0.004	162.461	-0.006	-0.006	0.000	0.000	0.000	0.000
429	A	562	LEU	0	0.017	0.017	156.250	-0.002	-0.002	0.000	0.000	0.000	0.000
430	A	563	ARG	1	0.993	1.000	160.454	-2.026	-2.026	0.000	0.000	0.000	0.000
431	A	564	ASP	-1	-0.926	-0.977	159.654	2.043	2.043	0.000	0.000	0.000	0.000
432	A	565	LYS	1	0.988	0.992	157.461	-2.048	-2.048	0.000	0.000	0.000	0.000
433	A	566	GLU	-1	-0.857	-0.931	155.328	2.119	2.119	0.000	0.000	0.000	0.000
434	A	567	ARG	1	0.900	0.959	154.572	-2.029	-2.029	0.000	0.000	0.000	0.000
435	A	568	GLN	0	-0.054	-0.017	152.153	0.001	0.001	0.000	0.000	0.000	0.000
436	A	569	MET	0	0.032	0.031	150.740	0.022	0.022	0.000	0.000	0.000	0.000
437	A	570	ILE	0	0.067	0.027	149.966	0.018	0.018	0.000	0.000	0.000	0.000
438	A	571	LYS	1	0.840	0.931	149.155	-2.097	-2.097	0.000	0.000	0.000	0.000
439	A	572	GLU	-1	-0.952	-0.984	147.329	2.217	2.217	0.000	0.000	0.000	0.000
440	A	573	ARG	1	0.857	0.933	145.449	-2.201	-2.201	0.000	0.000	0.000	0.000
441	A	574	PHE	0	0.010	0.013	144.234	0.016	0.016	0.000	0.000	0.000	0.000
442	A	575	LYS	1	0.803	0.912	143.646	-2.239	-2.239	0.000	0.000	0.000	0.000
443	A	576	GLY	0	0.068	0.036	142.224	0.013	0.013	0.000	0.000	0.000	0.000
444	A	577	PHE	0	0.004	-0.001	137.827	0.021	0.021	0.000	0.000	0.000	0.000
445	A	578	ASN	0	-0.050	-0.049	138.798	0.026	0.026	0.000	0.000	0.000	0.000
446	A	579	ASP	-1	-0.861	-0.929	138.608	2.326	2.326	0.000	0.000	0.000	0.000
447	A	580	GLY	0	0.025	0.009	136.299	0.020	0.020	0.000	0.000	0.000	0.000
448	A	581	LEU	0	-0.013	-0.011	133.562	0.023	0.023	0.000	0.000	0.000	0.000
449	A	582	GLU	-1	-0.880	-0.903	133.577	2.378	2.378	0.000	0.000	0.000	0.000
450	A	583	GLU	-1	-0.916	-0.956	132.444	2.470	2.470	0.000	0.000	0.000	0.000
451	A	584	LEU	0	0.020	0.017	128.883	0.022	0.022	0.000	0.000	0.000	0.000
452	A	585	CYS	0	-0.031	-0.021	128.991	0.027	0.027	0.000	0.000	0.000	0.000
453	A	586	LYS	1	0.879	0.954	128.551	-2.473	-2.473	0.000	0.000	0.000	0.000
454	A	587	ILE	0	-0.020	-0.018	125.775	0.021	0.021	0.000	0.000	0.000	0.000
455	A	588	GLN	0	0.076	0.055	124.535	0.026	0.026	0.000	0.000	0.000	0.000
456	A	589	LYS	1	0.878	0.958	123.819	-2.542	-2.542	0.000	0.000	0.000	0.000
457	A	590	VAL	0	-0.042	-0.020	119.804	0.017	0.017	0.000	0.000	0.000	0.000
458	A	591	TRP	0	0.016	0.005	119.436	0.022	0.022	0.000	0.000	0.000	0.000
459	A	592	ALA	0	0.045	0.041	115.496	-0.010	-0.010	0.000	0.000	0.000	0.000
460	A	593	ILE	0	0.015	0.015	115.660	0.007	0.007	0.000	0.000	0.000	0.000
461	A	594	PRO	0	-0.056	-0.014	110.848	-0.008	-0.008	0.000	0.000	0.000	0.000
462	A	595	ASP	-1	-0.749	-0.876	111.478	2.912	2.912	0.000	0.000	0.000	0.000
463	A	596	THR	0	0.093	0.018	112.825	-0.015	-0.015	0.000	0.000	0.000	0.000
464	A	597	GLU	-1	-0.915	-0.932	113.841	2.780	2.780	0.000	0.000	0.000	0.000
465	A	598	GLN	0	-0.056	-0.037	113.961	-0.022	-0.022	0.000	0.000	0.000	0.000
466	A	599	ARG	1	0.874	0.951	116.051	-2.791	-2.791	0.000	0.000	0.000	0.000
467	A	600	ASP	-1	-0.879	-0.943	118.898	2.691	2.691	0.000	0.000	0.000	0.000
468	A	601	LYS	1	0.850	0.915	116.389	-2.815	-2.815	0.000	0.000	0.000	0.000
469	A	602	ILE	0	-0.006	0.001	118.745	-0.026	-0.026	0.000	0.000	0.000	0.000
470	A	603	ARG	1	0.810	0.901	121.615	-2.692	-2.692	0.000	0.000	0.000	0.000
471	A	604	GLN	0	-0.016	-0.012	124.415	-0.031	-0.031	0.000	0.000	0.000	0.000
472	A	605	ALA	0	0.017	0.024	125.048	-0.026	-0.026	0.000	0.000	0.000	0.000
473	A	606	GLN	0	0.031	0.014	126.783	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	607	LYS	1	0.823	0.891	128.429	-2.561	-2.561	0.000	0.000	0.000	0.000
475	A	608	ASP	-1	-0.908	-0.941	129.254	2.489	2.489	0.000	0.000	0.000	0.000
476	A	609	ILE	0	-0.018	-0.004	129.175	-0.026	-0.026	0.000	0.000	0.000	0.000
477	A	610	VAL	0	-0.016	-0.022	132.469	-0.026	-0.026	0.000	0.000	0.000	0.000
478	A	611	LYS	1	0.812	0.894	133.342	-2.441	-2.441	0.000	0.000	0.000	0.000
479	A	612	GLU	-1	-0.919	-0.938	135.927	2.360	2.360	0.000	0.000	0.000	0.000
480	A	613	THR	0	0.010	0.003	137.382	-0.024	-0.024	0.000	0.000	0.000	0.000
481	A	614	TYR	0	-0.051	-0.070	138.750	-0.026	-0.026	0.000	0.000	0.000	0.000
482	A	615	GLY	0	0.007	0.002	140.127	-0.020	-0.020	0.000	0.000	0.000	0.000
483	A	616	ALA	0	0.020	0.018	141.942	-0.023	-0.023	0.000	0.000	0.000	0.000
484	A	617	PHE	0	-0.027	-0.015	143.453	-0.024	-0.024	0.000	0.000	0.000	0.000
485	A	618	LEU	0	0.010	-0.008	143.669	-0.021	-0.021	0.000	0.000	0.000	0.000
486	A	619	HIS	0	-0.021	-0.008	145.981	-0.016	-0.016	0.000	0.000	0.000	0.000
487	A	620	ARG	1	0.811	0.881	145.204	-2.250	-2.250	0.000	0.000	0.000	0.000
488	A	621	TYR	0	0.003	-0.010	148.498	-0.017	-0.017	0.000	0.000	0.000	0.000
489	A	622	GLY	0	-0.010	-0.015	149.395	-0.008	-0.008	0.000	0.000	0.000	0.000
490	A	623	SER	0	-0.065	-0.016	150.267	-0.016	-0.016	0.000	0.000	0.000	0.000
491	A	624	VAL	0	-0.014	0.005	152.972	-0.017	-0.017	0.000	0.000	0.000	0.000
492	A	625	PRO	0	0.043	0.015	155.115	0.008	0.008	0.000	0.000	0.000	0.000
493	A	626	PHE	0	0.037	0.003	150.586	-0.014	-0.014	0.000	0.000	0.000	0.000
494	A	627	THR	0	-0.060	-0.062	153.194	-0.006	-0.006	0.000	0.000	0.000	0.000
495	A	628	LYS	1	0.950	0.995	156.601	-2.013	-2.013	0.000	0.000	0.000	0.000
496	A	629	ASN	0	0.021	0.001	153.012	-0.012	-0.012	0.000	0.000	0.000	0.000
497	A	630	PRO	0	0.095	0.032	152.002	0.014	0.014	0.000	0.000	0.000	0.000
498	A	631	GLU	-1	-0.855	-0.904	148.357	2.177	2.177	0.000	0.000	0.000	0.000
499	A	632	LYS	1	0.897	0.963	147.403	-2.144	-2.144	0.000	0.000	0.000	0.000
500	A	633	TYR	0	-0.088	-0.068	147.484	0.003	0.003	0.000	0.000	0.000	0.000
501	A	634	ILE	0	0.037	0.030	146.117	0.015	0.015	0.000	0.000	0.000	0.000
502	A	635	LYS	1	0.934	0.970	142.592	-2.295	-2.295	0.000	0.000	0.000	0.000
503	A	636	TYR	0	-0.013	-0.044	137.761	0.013	0.013	0.000	0.000	0.000	0.000
504	A	637	ARG	1	0.950	1.012	139.297	-2.334	-2.334	0.000	0.000	0.000	0.000
505	A	638	VAL	0	0.098	0.032	138.141	0.015	0.015	0.000	0.000	0.000	0.000
506	A	639	GLU	-1	-0.896	-0.947	136.235	2.414	2.414	0.000	0.000	0.000	0.000
507	A	640	GLN	0	0.020	0.001	135.345	0.005	0.005	0.000	0.000	0.000	0.000
508	A	641	VAL	0	0.030	0.017	134.735	0.016	0.016	0.000	0.000	0.000	0.000
509	A	642	GLY	0	0.015	-0.004	132.548	0.019	0.019	0.000	0.000	0.000	0.000
510	A	643	ASP	-1	-0.806	-0.899	130.891	2.469	2.469	0.000	0.000	0.000	0.000
511	A	644	MET	0	-0.158	-0.068	130.067	0.016	0.016	0.000	0.000	0.000	0.000
512	A	645	ILE	0	0.032	0.024	128.022	0.016	0.016	0.000	0.000	0.000	0.000
513	A	646	ASP	-1	-0.766	-0.878	126.390	2.575	2.575	0.000	0.000	0.000	0.000
514	A	647	ARG	1	0.784	0.877	125.248	-2.472	-2.472	0.000	0.000	0.000	0.000
515	A	648	LEU	0	-0.031	0.002	125.005	0.008	0.008	0.000	0.000	0.000	0.000
516	A	649	PHE	0	0.001	-0.003	119.887	0.010	0.010	0.000	0.000	0.000	0.000
517	A	650	ASP	-1	-0.768	-0.889	118.971	2.755	2.755	0.000	0.000	0.000	0.000
518	A	651	THR	0	-0.046	-0.012	117.997	-0.018	-0.018	0.000	0.000	0.000	0.000
519	A	652	SER	0	-0.037	-0.004	119.744	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:85:ASP)