FMO DATABASE

FMODB ID: MNLNZ

Calculation Name: 2GRV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GRV

Chain ID: A

ChEMBL ID:

UniProt ID: A0R2I8

Base Structure: X-ray

Registration Date: 2023-09-23

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	515
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9669156.442221
FMO2-HF: Nuclear repulsion	9479067.835755
FMO2-HF: Total energy	-190088.606466
FMO2-MP2: Total energy	-190651.08775

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:25:ALA)

Summations of interaction energy for fragment #1(A:25:ALA)

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.
-0.719	0.256	-0.007	-0.416	-0.553	0.002

Interaction energy analysis for fragmet #1(A:25:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.037 / q_NPA : -0.037

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	27	THR	0	-0.023	0.000	3.842	-0.681	0.294	-0.007	-0.416	-0.553	0.002
4	A	28	GLN	0	0.022	0.006	6.304	0.583	0.583	0.000	0.000	0.000	0.000
5	A	29	ILE	0	-0.040	-0.022	7.893	-0.013	-0.013	0.000	0.000	0.000	0.000
6	A	30	ILE	0	-0.025	-0.010	10.206	0.068	0.068	0.000	0.000	0.000	0.000
7	A	31	MET	0	0.010	0.006	13.245	-0.001	-0.001	0.000	0.000	0.000	0.000
8	A	32	ALA	0	-0.017	-0.015	16.985	0.022	0.022	0.000	0.000	0.000	0.000
9	A	33	ILE	0	0.024	0.006	19.473	0.001	0.001	0.000	0.000	0.000	0.000
10	A	34	ASP	-1	-0.790	-0.861	22.451	-0.082	-0.082	0.000	0.000	0.000	0.000
11	A	35	SER	0	-0.032	-0.027	24.190	0.007	0.007	0.000	0.000	0.000	0.000
12	A	36	ILE	0	-0.003	0.001	21.692	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	37	GLY	0	0.007	0.020	24.287	-0.001	-0.001	0.000	0.000	0.000	0.000
14	A	38	PRO	0	0.010	0.006	28.004	0.006	0.006	0.000	0.000	0.000	0.000
15	A	39	GLY	0	-0.013	-0.007	29.116	0.007	0.007	0.000	0.000	0.000	0.000
16	A	40	PHE	0	-0.031	-0.013	24.076	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	41	ASN	0	0.046	0.025	28.344	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	42	PRO	0	-0.019	-0.001	29.732	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	43	HIS	1	0.792	0.895	32.316	0.020	0.020	0.000	0.000	0.000	0.000
20	A	44	LEU	0	0.016	0.029	34.529	0.002	0.002	0.000	0.000	0.000	0.000
21	A	45	LEU	0	-0.007	-0.011	35.946	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	46	SER	0	-0.062	-0.053	35.209	-0.002	-0.002	0.000	0.000	0.000	0.000
23	A	47	ASP	-1	-0.798	-0.892	31.586	-0.015	-0.015	0.000	0.000	0.000	0.000
24	A	48	GLN	0	-0.061	-0.023	31.699	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	49	SER	0	0.021	-0.008	28.398	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	50	PRO	0	0.022	0.022	27.339	0.001	0.001	0.000	0.000	0.000	0.000
27	A	51	VAL	0	0.012	0.015	23.112	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	52	ASN	0	0.043	0.000	24.854	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	53	ALA	0	0.009	0.010	27.085	0.001	0.001	0.000	0.000	0.000	0.000
30	A	54	ALA	0	0.003	0.002	22.801	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	55	ILE	0	0.009	-0.011	20.359	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	56	ALA	0	0.025	0.014	23.164	0.003	0.003	0.000	0.000	0.000	0.000
33	A	57	SER	0	0.002	0.011	24.717	0.004	0.004	0.000	0.000	0.000	0.000
34	A	58	LEU	0	-0.007	0.014	19.085	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	59	VAL	0	-0.032	-0.012	20.077	0.001	0.001	0.000	0.000	0.000	0.000
36	A	60	LEU	0	-0.012	-0.007	22.612	0.017	0.017	0.000	0.000	0.000	0.000
37	A	61	PRO	0	-0.007	0.024	26.348	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	62	SER	0	0.010	-0.006	28.541	0.004	0.004	0.000	0.000	0.000	0.000
39	A	63	SER	0	0.015	-0.004	31.509	0.001	0.001	0.000	0.000	0.000	0.000
40	A	64	PHE	0	-0.032	-0.023	34.658	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	65	ARG	1	0.851	0.897	26.255	0.076	0.076	0.000	0.000	0.000	0.000
42	A	66	PRO	0	-0.012	0.014	31.333	0.001	0.001	0.000	0.000	0.000	0.000
43	A	67	VAL	0	-0.004	0.007	32.313	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	68	PRO	0	-0.011	-0.023	32.862	0.006	0.006	0.000	0.000	0.000	0.000
45	A	69	ASP	-1	-0.844	-0.944	36.035	-0.055	-0.055	0.000	0.000	0.000	0.000
46	A	70	PRO	0	-0.014	-0.011	39.789	0.003	0.003	0.000	0.000	0.000	0.000
47	A	71	THR	0	-0.033	-0.007	42.285	0.003	0.003	0.000	0.000	0.000	0.000
48	A	72	SER	0	-0.019	0.008	41.957	0.004	0.004	0.000	0.000	0.000	0.000
49	A	73	PRO	0	0.006	-0.008	43.850	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	74	THR	0	0.028	0.023	39.773	0.001	0.001	0.000	0.000	0.000	0.000
51	A	75	GLY	0	-0.012	-0.010	39.843	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	76	SER	0	-0.030	-0.017	36.548	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	77	ARG	1	0.934	0.978	37.765	0.054	0.054	0.000	0.000	0.000	0.000
54	A	78	TRP	0	0.033	0.006	34.136	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	79	GLU	-1	-0.931	-0.978	34.830	-0.066	-0.066	0.000	0.000	0.000	0.000
56	A	80	LEU	0	-0.017	-0.009	34.789	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	81	ASP	-1	-0.776	-0.880	29.356	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	82	THR	0	0.016	0.001	31.645	0.004	0.004	0.000	0.000	0.000	0.000
59	A	83	THR	0	0.004	0.031	25.973	0.003	0.003	0.000	0.000	0.000	0.000
60	A	84	LEU	0	-0.005	0.009	28.962	0.008	0.008	0.000	0.000	0.000	0.000
61	A	85	LEU	0	-0.047	-0.022	30.886	0.007	0.007	0.000	0.000	0.000	0.000
62	A	86	GLU	-1	-0.938	-0.977	34.372	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	87	SER	0	-0.054	-0.034	36.637	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	88	ALA	0	0.042	0.003	39.308	0.002	0.002	0.000	0.000	0.000	0.000
65	A	89	GLU	-1	-0.955	-0.963	41.032	-0.025	-0.025	0.000	0.000	0.000	0.000
66	A	90	VAL	0	-0.001	0.000	44.717	0.002	0.002	0.000	0.000	0.000	0.000
67	A	91	THR	0	-0.014	-0.002	47.377	0.000	0.000	0.000	0.000	0.000	0.000
68	A	92	GLN	0	-0.019	-0.035	49.762	0.001	0.001	0.000	0.000	0.000	0.000
69	A	93	GLU	-1	-0.896	-0.959	52.509	-0.018	-0.018	0.000	0.000	0.000	0.000
70	A	94	ASN	0	-0.098	-0.032	54.965	0.000	0.000	0.000	0.000	0.000	0.000
71	A	95	PRO	0	0.015	0.013	54.493	0.000	0.000	0.000	0.000	0.000	0.000
72	A	96	PHE	0	0.030	0.016	48.338	0.000	0.000	0.000	0.000	0.000	0.000
73	A	97	THR	0	-0.009	0.004	48.827	0.001	0.001	0.000	0.000	0.000	0.000
74	A	98	VAL	0	0.034	0.020	43.374	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	99	THR	0	-0.064	-0.029	44.311	0.003	0.003	0.000	0.000	0.000	0.000
76	A	100	TYR	0	0.043	0.011	38.581	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	101	LYS	1	0.948	0.977	39.353	0.015	0.015	0.000	0.000	0.000	0.000
78	A	102	ILE	0	-0.012	-0.005	33.589	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	103	ARG	1	0.909	0.947	30.550	0.034	0.034	0.000	0.000	0.000	0.000
80	A	104	PRO	0	-0.027	-0.024	32.730	0.004	0.004	0.000	0.000	0.000	0.000
81	A	105	GLU	-1	-0.903	-0.971	28.154	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	106	ALA	0	-0.030	0.010	27.992	0.004	0.004	0.000	0.000	0.000	0.000
83	A	107	GLN	0	-0.026	-0.017	24.334	0.006	0.006	0.000	0.000	0.000	0.000
84	A	108	TRP	0	-0.019	-0.027	25.904	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	109	THR	0	-0.043	-0.018	20.761	0.014	0.014	0.000	0.000	0.000	0.000
86	A	110	ASP	-1	-0.834	-0.937	22.620	0.080	0.080	0.000	0.000	0.000	0.000
87	A	111	ASN	0	-0.072	-0.050	24.208	0.001	0.001	0.000	0.000	0.000	0.000
88	A	112	ALA	0	0.009	0.039	26.721	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	113	PRO	0	0.008	0.002	29.142	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	114	ILE	0	-0.003	0.011	27.616	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	115	ALA	0	-0.019	-0.014	31.795	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	116	ALA	0	0.016	-0.012	35.587	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	117	ASP	-1	-0.907	-0.949	37.514	0.016	0.016	0.000	0.000	0.000	0.000
94	A	118	ASP	-1	-0.774	-0.891	33.377	0.014	0.014	0.000	0.000	0.000	0.000
95	A	119	TYR	0	-0.024	-0.017	35.360	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	120	TRP	0	-0.014	-0.017	38.451	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	121	TYR	0	0.016	-0.007	35.470	0.000	0.000	0.000	0.000	0.000	0.000
98	A	122	LEU	0	0.021	0.016	35.510	0.000	0.000	0.000	0.000	0.000	0.000
99	A	123	TRP	0	0.048	0.022	38.455	0.000	0.000	0.000	0.000	0.000	0.000
100	A	124	ARG	1	0.901	0.960	42.105	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	125	GLN	0	-0.029	0.008	38.198	0.000	0.000	0.000	0.000	0.000	0.000
102	A	126	MET	0	-0.025	-0.005	39.400	0.000	0.000	0.000	0.000	0.000	0.000
103	A	127	VAL	0	0.016	0.022	41.954	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	128	SER	0	-0.090	-0.074	44.207	0.001	0.001	0.000	0.000	0.000	0.000
105	A	129	GLN	0	-0.049	-0.018	40.257	0.001	0.001	0.000	0.000	0.000	0.000
106	A	130	PRO	0	0.043	0.020	43.390	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	131	GLY	0	-0.010	-0.007	42.137	0.000	0.000	0.000	0.000	0.000	0.000
108	A	132	VAL	0	-0.010	0.002	39.765	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	133	VAL	0	-0.046	-0.035	37.008	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	134	ASP	-1	-0.827	-0.913	40.319	-0.026	-0.026	0.000	0.000	0.000	0.000
111	A	135	PRO	0	0.046	0.029	43.321	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	136	ALA	0	0.028	0.017	44.537	0.001	0.001	0.000	0.000	0.000	0.000
113	A	137	GLY	0	0.045	0.017	45.637	0.001	0.001	0.000	0.000	0.000	0.000
114	A	138	TYR	0	0.030	-0.007	38.517	0.002	0.002	0.000	0.000	0.000	0.000
115	A	139	ASP	-1	-0.898	-0.958	45.228	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	140	LEU	0	-0.074	-0.014	48.582	0.001	0.001	0.000	0.000	0.000	0.000
117	A	141	ILE	0	-0.059	-0.016	44.078	0.001	0.001	0.000	0.000	0.000	0.000
118	A	142	THR	0	-0.055	-0.039	48.518	0.001	0.001	0.000	0.000	0.000	0.000
119	A	143	GLY	0	-0.033	-0.026	48.554	0.002	0.002	0.000	0.000	0.000	0.000
120	A	144	VAL	0	-0.008	0.009	42.115	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	145	GLN	0	-0.025	-0.008	45.538	0.001	0.001	0.000	0.000	0.000	0.000
122	A	146	SER	0	0.027	0.006	41.612	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	147	VAL	0	0.002	-0.006	43.174	0.001	0.001	0.000	0.000	0.000	0.000
124	A	148	GLU	-1	-0.920	-0.969	42.198	0.005	0.005	0.000	0.000	0.000	0.000
125	A	149	GLY	0	-0.005	-0.001	40.660	0.000	0.000	0.000	0.000	0.000	0.000
126	A	150	GLY	0	-0.006	0.006	38.896	0.002	0.002	0.000	0.000	0.000	0.000
127	A	151	LYS	1	0.867	0.944	32.376	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	152	GLN	0	0.024	0.023	38.255	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	153	ALA	0	0.016	0.010	40.072	0.002	0.002	0.000	0.000	0.000	0.000
130	A	154	VAL	0	-0.024	-0.008	42.018	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	155	VAL	0	0.006	0.002	42.894	0.002	0.002	0.000	0.000	0.000	0.000
132	A	156	THR	0	0.003	0.002	46.078	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	157	PHE	0	-0.001	0.002	45.323	0.000	0.000	0.000	0.000	0.000	0.000
134	A	158	SER	0	-0.032	-0.012	51.057	0.000	0.000	0.000	0.000	0.000	0.000
135	A	159	GLN	0	-0.012	-0.005	53.088	0.001	0.001	0.000	0.000	0.000	0.000
136	A	160	PRO	0	0.022	0.007	52.511	0.000	0.000	0.000	0.000	0.000	0.000
137	A	161	TYR	0	0.032	0.012	44.553	0.000	0.000	0.000	0.000	0.000	0.000
138	A	162	PRO	0	0.029	0.008	47.848	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	163	ALA	0	0.012	0.020	44.240	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	164	TRP	0	0.000	-0.015	41.636	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	165	ARG	1	0.903	0.963	39.790	0.035	0.035	0.000	0.000	0.000	0.000
142	A	166	GLU	-1	-0.839	-0.925	38.539	-0.042	-0.042	0.000	0.000	0.000	0.000
143	A	167	LEU	0	-0.072	-0.024	38.652	0.001	0.001	0.000	0.000	0.000	0.000
144	A	168	PHE	0	-0.043	-0.030	37.035	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	169	ASN	0	0.064	0.052	33.369	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	170	ASP	-1	-0.869	-0.945	30.040	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	171	ILE	0	-0.037	-0.004	31.269	0.006	0.006	0.000	0.000	0.000	0.000
148	A	172	LEU	0	0.000	-0.012	30.118	0.000	0.000	0.000	0.000	0.000	0.000
149	A	173	PRO	0	0.027	0.024	28.053	0.000	0.000	0.000	0.000	0.000	0.000
150	A	174	ALA	0	0.028	0.005	31.081	0.003	0.003	0.000	0.000	0.000	0.000
151	A	175	HIS	0	-0.082	-0.052	29.520	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	176	ILE	0	-0.007	0.005	28.204	0.004	0.004	0.000	0.000	0.000	0.000
153	A	177	VAL	0	-0.019	-0.025	31.082	0.001	0.001	0.000	0.000	0.000	0.000
154	A	178	LYS	1	0.925	0.968	33.002	-0.028	-0.028	0.000	0.000	0.000	0.000
155	A	179	ASP	-1	-0.907	-0.951	34.213	0.040	0.040	0.000	0.000	0.000	0.000
156	A	180	ILE	0	-0.080	-0.011	28.400	0.004	0.004	0.000	0.000	0.000	0.000
157	A	181	PRO	0	0.023	-0.008	31.638	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	182	GLY	0	0.019	0.012	33.246	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	183	GLY	0	0.004	0.009	35.148	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	184	PHE	0	0.031	-0.002	34.348	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	185	GLY	0	0.021	0.014	35.231	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	186	ALA	0	0.023	-0.007	34.460	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	187	GLY	0	-0.021	0.002	32.275	0.001	0.001	0.000	0.000	0.000	0.000
164	A	188	LEU	0	-0.009	-0.008	28.141	0.005	0.005	0.000	0.000	0.000	0.000
165	A	189	ALA	0	0.029	0.028	28.555	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	190	ARG	1	0.856	0.902	26.180	0.001	0.001	0.000	0.000	0.000	0.000
167	A	191	ALA	0	0.000	0.007	24.403	0.009	0.009	0.000	0.000	0.000	0.000
168	A	192	MET	0	0.042	0.013	22.845	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	193	PRO	0	-0.017	0.010	22.613	0.002	0.002	0.000	0.000	0.000	0.000
170	A	194	VAL	0	0.006	0.003	22.727	0.010	0.010	0.000	0.000	0.000	0.000
171	A	195	THR	0	-0.022	-0.011	21.671	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	196	GLY	0	0.053	0.003	24.157	0.013	0.013	0.000	0.000	0.000	0.000
173	A	197	GLY	0	0.021	0.026	22.628	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	198	GLN	0	0.005	-0.003	18.645	0.001	0.001	0.000	0.000	0.000	0.000
175	A	199	PHE	0	-0.006	-0.005	14.138	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	200	ARG	1	0.902	0.936	12.857	-0.146	-0.146	0.000	0.000	0.000	0.000
177	A	201	VAL	0	0.011	-0.013	16.864	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	202	GLU	-1	-0.935	-0.929	12.575	0.246	0.246	0.000	0.000	0.000	0.000
179	A	203	THR	0	-0.021	-0.024	14.922	0.017	0.017	0.000	0.000	0.000	0.000
180	A	204	ILE	0	0.025	0.015	17.495	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	205	ASP	-1	-0.850	-0.926	18.978	0.050	0.050	0.000	0.000	0.000	0.000
182	A	206	PRO	0	0.024	-0.015	20.881	-0.015	-0.015	0.000	0.000	0.000	0.000
183	A	207	GLN	0	-0.050	-0.007	22.835	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	208	ARG	1	0.810	0.891	15.374	0.004	0.004	0.000	0.000	0.000	0.000
185	A	209	ASP	-1	-0.830	-0.909	20.320	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	210	GLU	-1	-0.888	-0.959	15.352	-0.078	-0.078	0.000	0.000	0.000	0.000
187	A	211	ILE	0	0.006	0.001	17.661	0.025	0.025	0.000	0.000	0.000	0.000
188	A	212	LEU	0	-0.022	0.007	10.650	-0.037	-0.037	0.000	0.000	0.000	0.000
189	A	213	LEU	0	0.017	0.012	14.443	0.046	0.046	0.000	0.000	0.000	0.000
190	A	214	ALA	0	0.025	0.010	11.989	-0.069	-0.069	0.000	0.000	0.000	0.000
191	A	215	ARG	1	0.855	0.916	9.636	0.405	0.405	0.000	0.000	0.000	0.000
192	A	216	ASN	0	-0.025	-0.014	14.132	0.094	0.094	0.000	0.000	0.000	0.000
193	A	217	ASP	-1	-0.927	-0.968	13.781	0.167	0.167	0.000	0.000	0.000	0.000
194	A	218	ARG	1	0.826	0.925	16.701	-0.137	-0.137	0.000	0.000	0.000	0.000
195	A	219	PHE	0	-0.022	0.000	19.595	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	220	TRP	0	-0.008	-0.012	21.370	0.005	0.005	0.000	0.000	0.000	0.000
197	A	221	SER	0	0.007	0.013	22.962	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	222	VAL	0	-0.032	-0.025	20.356	0.000	0.000	0.000	0.000	0.000	0.000
199	A	223	PRO	0	0.020	0.003	16.292	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	224	ALA	0	0.022	0.022	15.645	-0.020	-0.020	0.000	0.000	0.000	0.000
201	A	225	LYS	1	0.910	0.955	14.091	0.293	0.293	0.000	0.000	0.000	0.000
202	A	226	PRO	0	-0.014	0.012	11.068	-0.126	-0.126	0.000	0.000	0.000	0.000
203	A	227	ASP	-1	-0.840	-0.917	6.798	-1.093	-1.093	0.000	0.000	0.000	0.000
204	A	228	LEU	0	-0.034	-0.027	6.993	0.231	0.231	0.000	0.000	0.000	0.000
205	A	229	VAL	0	0.021	0.009	10.330	-0.133	-0.133	0.000	0.000	0.000	0.000
206	A	230	LEU	0	-0.033	-0.003	11.453	0.067	0.067	0.000	0.000	0.000	0.000
207	A	231	PHE	0	0.016	0.008	13.491	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	232	ARG	1	0.962	0.976	13.440	0.244	0.244	0.000	0.000	0.000	0.000
209	A	233	ARG	1	0.899	0.963	18.067	0.035	0.035	0.000	0.000	0.000	0.000
210	A	234	GLY	0	-0.011	-0.001	20.119	-0.010	-0.010	0.000	0.000	0.000	0.000
211	A	235	GLY	0	-0.026	-0.008	21.807	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	236	ALA	0	0.021	0.006	24.241	0.000	0.000	0.000	0.000	0.000	0.000
213	A	237	PRO	0	0.072	0.024	25.556	-0.009	-0.009	0.000	0.000	0.000	0.000
214	A	238	ALA	0	0.000	-0.004	26.071	-0.009	-0.009	0.000	0.000	0.000	0.000
215	A	239	ALA	0	-0.006	0.006	22.642	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	240	LEU	0	0.051	0.030	20.597	-0.014	-0.014	0.000	0.000	0.000	0.000
217	A	241	ALA	0	-0.019	-0.021	21.395	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	242	ASP	-1	-0.883	-0.956	21.407	-0.162	-0.162	0.000	0.000	0.000	0.000
219	A	243	SER	0	0.022	0.041	16.613	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	244	ILE	0	-0.001	-0.011	17.198	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	245	ARG	1	0.864	0.942	18.931	0.128	0.128	0.000	0.000	0.000	0.000
222	A	246	ASN	0	-0.032	-0.017	16.475	-0.007	-0.007	0.000	0.000	0.000	0.000
223	A	247	GLY	0	-0.022	0.011	15.180	-0.029	-0.029	0.000	0.000	0.000	0.000
224	A	248	ASP	-1	-0.953	-0.986	12.459	-0.394	-0.394	0.000	0.000	0.000	0.000
225	A	249	THR	0	-0.075	-0.058	12.885	-0.027	-0.027	0.000	0.000	0.000	0.000
226	A	250	GLN	0	-0.041	-0.003	12.204	-0.035	-0.035	0.000	0.000	0.000	0.000
227	A	251	VAL	0	0.035	0.018	15.896	0.023	0.023	0.000	0.000	0.000	0.000
228	A	252	ALA	0	-0.014	-0.005	18.719	0.003	0.003	0.000	0.000	0.000	0.000
229	A	253	GLN	0	-0.010	-0.003	21.484	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	254	VAL	0	-0.024	0.001	23.752	0.005	0.005	0.000	0.000	0.000	0.000
231	A	255	HIS	1	0.782	0.827	26.468	0.072	0.072	0.000	0.000	0.000	0.000
232	A	256	GLY	0	0.077	0.039	29.606	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	257	GLY	0	0.081	0.073	31.715	0.000	0.000	0.000	0.000	0.000	0.000
234	A	258	ALA	0	0.005	-0.018	33.664	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	259	ALA	0	0.018	0.010	34.880	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	260	THR	0	0.033	0.010	28.750	-0.002	-0.002	0.000	0.000	0.000	0.000
237	A	261	PHE	0	0.019	0.016	29.847	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	262	ALA	0	0.001	-0.002	30.734	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	263	GLN	0	-0.037	-0.017	28.176	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	264	LEU	0	-0.001	-0.015	24.276	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	265	SER	0	0.016	0.027	26.721	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	266	ALA	0	-0.031	0.007	29.244	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	267	ILE	0	-0.087	-0.025	22.899	0.002	0.002	0.000	0.000	0.000	0.000
244	A	268	PRO	0	0.007	-0.013	25.047	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	269	ASP	-1	-0.914	-0.954	23.388	-0.210	-0.210	0.000	0.000	0.000	0.000
246	A	270	VAL	0	-0.045	-0.005	22.065	-0.020	-0.020	0.000	0.000	0.000	0.000
247	A	271	ARG	1	0.839	0.931	22.008	0.238	0.238	0.000	0.000	0.000	0.000
248	A	272	THR	0	-0.012	-0.051	25.258	-0.007	-0.007	0.000	0.000	0.000	0.000
249	A	273	ALA	0	0.015	0.003	27.829	0.006	0.006	0.000	0.000	0.000	0.000
250	A	274	ARG	1	0.853	0.924	29.708	0.077	0.077	0.000	0.000	0.000	0.000
251	A	275	ILE	0	-0.001	0.012	28.398	0.003	0.003	0.000	0.000	0.000	0.000
252	A	276	VAL	0	0.003	-0.002	32.358	0.002	0.002	0.000	0.000	0.000	0.000
253	A	277	THR	0	-0.002	-0.004	30.983	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	278	PRO	0	0.006	0.023	31.588	0.005	0.005	0.000	0.000	0.000	0.000
255	A	279	ARG	1	0.839	0.899	32.472	0.054	0.054	0.000	0.000	0.000	0.000
256	A	280	VAL	0	0.014	-0.001	36.707	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	281	MET	0	-0.022	0.015	39.121	0.003	0.003	0.000	0.000	0.000	0.000
258	A	282	GLN	0	0.006	-0.009	41.296	0.001	0.001	0.000	0.000	0.000	0.000
259	A	283	LEU	0	0.029	0.026	44.794	0.001	0.001	0.000	0.000	0.000	0.000
260	A	284	THR	0	-0.055	-0.034	47.506	0.000	0.000	0.000	0.000	0.000	0.000
261	A	285	LEU	0	-0.004	-0.009	49.825	0.001	0.001	0.000	0.000	0.000	0.000
262	A	286	ARG	1	0.856	0.925	51.214	0.007	0.007	0.000	0.000	0.000	0.000
263	A	287	ALA	0	0.024	0.005	54.577	0.001	0.001	0.000	0.000	0.000	0.000
264	A	288	GLN	0	0.038	0.020	54.282	0.000	0.000	0.000	0.000	0.000	0.000
265	A	289	GLN	0	-0.025	-0.007	56.344	0.002	0.002	0.000	0.000	0.000	0.000
266	A	290	PRO	0	0.039	0.012	59.427	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	291	LYS	1	0.840	0.929	57.992	0.006	0.006	0.000	0.000	0.000	0.000
268	A	292	LEU	0	-0.028	-0.010	56.300	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	293	ALA	0	0.049	0.046	60.705	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	294	ASP	-1	-0.877	-0.935	63.034	-0.010	-0.010	0.000	0.000	0.000	0.000
271	A	295	PRO	0	-0.011	-0.023	62.133	0.000	0.000	0.000	0.000	0.000	0.000
272	A	296	GLN	0	0.027	0.008	62.289	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	297	VAL	0	0.038	0.031	61.309	0.000	0.000	0.000	0.000	0.000	0.000
274	A	298	ARG	1	0.811	0.887	57.901	0.011	0.011	0.000	0.000	0.000	0.000
275	A	299	LYS	1	0.891	0.936	58.304	0.015	0.015	0.000	0.000	0.000	0.000
276	A	300	ALA	0	0.035	0.034	59.545	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	301	ILE	0	-0.031	-0.025	55.372	0.000	0.000	0.000	0.000	0.000	0.000
278	A	302	LEU	0	-0.022	-0.026	53.034	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	303	GLY	0	0.009	0.012	55.278	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	304	LEU	0	-0.071	-0.035	57.498	0.000	0.000	0.000	0.000	0.000	0.000
281	A	305	ILE	0	-0.062	-0.021	50.955	0.000	0.000	0.000	0.000	0.000	0.000
282	A	306	ASP	-1	-0.876	-0.930	51.490	-0.027	-0.027	0.000	0.000	0.000	0.000
283	A	307	VAL	0	0.039	-0.005	47.909	0.000	0.000	0.000	0.000	0.000	0.000
284	A	308	ASP	-1	-0.901	-0.944	47.401	-0.034	-0.034	0.000	0.000	0.000	0.000
285	A	309	LEU	0	-0.041	-0.011	46.552	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	310	LEU	0	-0.030	-0.016	45.614	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	311	ALA	0	0.025	0.013	43.052	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	312	SER	0	-0.050	-0.025	41.618	-0.002	-0.002	0.000	0.000	0.000	0.000
289	A	313	VAL	0	-0.004	0.011	41.016	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	314	GLY	0	-0.018	-0.015	39.578	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	315	ALA	0	-0.108	-0.058	37.275	-0.003	-0.003	0.000	0.000	0.000	0.000
292	A	316	GLY	0	0.034	0.010	36.336	-0.003	-0.003	0.000	0.000	0.000	0.000
293	A	317	ASP	-1	-0.919	-0.955	37.243	-0.044	-0.044	0.000	0.000	0.000	0.000
294	A	318	ASP	-1	-1.010	-1.006	32.427	-0.061	-0.061	0.000	0.000	0.000	0.000
295	A	319	ASN	0	-0.008	-0.042	33.696	-0.008	-0.008	0.000	0.000	0.000	0.000
296	A	320	THR	0	-0.044	-0.006	35.446	0.001	0.001	0.000	0.000	0.000	0.000
297	A	321	VAL	0	-0.002	-0.004	37.839	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	322	THR	0	-0.013	0.002	39.167	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	323	LEU	0	0.049	0.015	41.312	0.001	0.001	0.000	0.000	0.000	0.000
300	A	324	ALA	0	-0.018	0.001	43.549	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	325	GLN	0	0.011	-0.009	45.328	0.001	0.001	0.000	0.000	0.000	0.000
302	A	326	ALA	0	0.010	0.013	48.165	0.001	0.001	0.000	0.000	0.000	0.000
303	A	327	GLN	0	-0.036	0.000	48.379	0.000	0.000	0.000	0.000	0.000	0.000
304	A	328	VAL	0	-0.038	-0.013	47.816	0.000	0.000	0.000	0.000	0.000	0.000
305	A	329	ARG	1	0.934	0.983	45.757	0.034	0.034	0.000	0.000	0.000	0.000
306	A	330	SER	0	0.002	-0.009	41.284	0.001	0.001	0.000	0.000	0.000	0.000
307	A	331	PRO	0	-0.014	-0.026	41.413	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	332	SER	0	-0.019	-0.001	38.418	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	333	ASP	-1	-0.853	-0.908	40.382	-0.047	-0.047	0.000	0.000	0.000	0.000
310	A	334	PRO	0	-0.003	-0.006	41.991	0.001	0.001	0.000	0.000	0.000	0.000
311	A	335	GLY	0	-0.023	-0.011	44.381	0.001	0.001	0.000	0.000	0.000	0.000
312	A	336	TYR	0	-0.034	-0.006	45.427	0.003	0.003	0.000	0.000	0.000	0.000
313	A	337	VAL	0	-0.005	-0.005	47.374	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	338	PRO	0	-0.037	-0.011	49.552	0.001	0.001	0.000	0.000	0.000	0.000
315	A	339	THR	0	-0.034	-0.054	51.273	0.001	0.001	0.000	0.000	0.000	0.000
316	A	340	ALA	0	-0.026	-0.004	52.516	0.001	0.001	0.000	0.000	0.000	0.000
317	A	341	PRO	0	-0.011	-0.008	54.452	0.000	0.000	0.000	0.000	0.000	0.000
318	A	342	PRO	0	-0.020	-0.011	57.067	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	343	ALA	0	0.016	0.014	56.199	0.001	0.001	0.000	0.000	0.000	0.000
320	A	344	MET	0	-0.021	0.011	58.007	0.001	0.001	0.000	0.000	0.000	0.000
321	A	345	THR	0	-0.001	0.018	59.345	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	346	ARG	1	1.006	0.988	59.401	0.016	0.016	0.000	0.000	0.000	0.000
323	A	347	ASP	-1	-0.917	-0.975	61.740	-0.014	-0.014	0.000	0.000	0.000	0.000
324	A	348	ASP	-1	-0.841	-0.939	64.359	-0.015	-0.015	0.000	0.000	0.000	0.000
325	A	349	ALA	0	-0.004	0.005	61.220	0.001	0.001	0.000	0.000	0.000	0.000
326	A	350	LEU	0	-0.058	-0.049	62.811	0.001	0.001	0.000	0.000	0.000	0.000
327	A	351	GLU	-1	-0.941	-0.960	65.287	-0.011	-0.011	0.000	0.000	0.000	0.000
328	A	352	LEU	0	0.006	0.005	63.523	0.001	0.001	0.000	0.000	0.000	0.000
329	A	353	LEU	0	-0.048	-0.024	62.331	0.001	0.001	0.000	0.000	0.000	0.000
330	A	354	ARG	1	0.943	0.967	66.521	0.011	0.011	0.000	0.000	0.000	0.000
331	A	355	ASP	-1	-0.891	-0.929	70.079	-0.010	-0.010	0.000	0.000	0.000	0.000
332	A	356	ALA	0	-0.084	-0.028	67.495	0.000	0.000	0.000	0.000	0.000	0.000
333	A	357	GLY	0	-0.045	-0.031	69.429	0.001	0.001	0.000	0.000	0.000	0.000
334	A	358	TYR	0	-0.073	-0.039	64.688	0.001	0.001	0.000	0.000	0.000	0.000
335	A	359	VAL	0	0.013	0.002	69.194	0.000	0.000	0.000	0.000	0.000	0.000
336	A	360	SER	0	-0.037	-0.027	67.845	0.000	0.000	0.000	0.000	0.000	0.000
337	A	361	GLU	-1	-0.861	-0.925	68.700	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	362	PRO	0	0.056	0.009	68.557	0.000	0.000	0.000	0.000	0.000	0.000
339	A	363	VAL	0	-0.034	-0.014	64.346	0.000	0.000	0.000	0.000	0.000	0.000
340	A	364	PRO	0	-0.015	-0.008	67.062	0.000	0.000	0.000	0.000	0.000	0.000
341	A	365	PRO	0	-0.002	0.000	67.527	0.000	0.000	0.000	0.000	0.000	0.000
342	A	366	PRO	0	-0.006	0.007	65.119	0.000	0.000	0.000	0.000	0.000	0.000
343	A	379	ARG	1	0.906	0.950	58.118	0.008	0.008	0.000	0.000	0.000	0.000
344	A	380	GLU	-1	-0.864	-0.942	64.699	-0.008	-0.008	0.000	0.000	0.000	0.000
345	A	381	ARG	1	0.811	0.909	63.981	0.005	0.005	0.000	0.000	0.000	0.000
346	A	382	ILE	0	0.035	0.032	62.793	0.000	0.000	0.000	0.000	0.000	0.000
347	A	383	VAL	0	-0.040	-0.011	64.921	0.000	0.000	0.000	0.000	0.000	0.000
348	A	384	LYS	1	0.950	0.975	67.515	0.006	0.006	0.000	0.000	0.000	0.000
349	A	385	ASP	-1	-0.958	-0.978	69.393	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	386	GLY	0	0.036	0.023	71.136	0.000	0.000	0.000	0.000	0.000	0.000
351	A	387	VAL	0	-0.045	-0.026	65.438	0.000	0.000	0.000	0.000	0.000	0.000
352	A	388	PRO	0	-0.038	-0.015	63.311	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	389	LEU	0	0.005	0.016	60.489	0.000	0.000	0.000	0.000	0.000	0.000
354	A	390	THR	0	-0.004	-0.003	57.235	0.000	0.000	0.000	0.000	0.000	0.000
355	A	391	ILE	0	-0.013	-0.017	53.435	0.000	0.000	0.000	0.000	0.000	0.000
356	A	392	VAL	0	0.002	0.002	50.678	0.000	0.000	0.000	0.000	0.000	0.000
357	A	393	LEU	0	0.012	0.002	48.158	0.000	0.000	0.000	0.000	0.000	0.000
358	A	394	GLY	0	0.013	0.002	46.847	0.001	0.001	0.000	0.000	0.000	0.000
359	A	395	VAL	0	-0.001	0.002	40.908	-0.002	-0.002	0.000	0.000	0.000	0.000
360	A	396	ALA	0	0.045	0.025	38.168	0.002	0.002	0.000	0.000	0.000	0.000
361	A	397	SER	0	-0.003	-0.018	38.670	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	398	ASN	0	-0.027	-0.027	33.121	0.001	0.001	0.000	0.000	0.000	0.000
363	A	399	ASP	-1	-0.825	-0.904	33.620	-0.033	-0.033	0.000	0.000	0.000	0.000
364	A	400	PRO	0	0.023	-0.002	32.877	0.000	0.000	0.000	0.000	0.000	0.000
365	A	401	THR	0	0.030	0.026	34.441	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	402	SER	0	0.014	-0.007	37.024	0.000	0.000	0.000	0.000	0.000	0.000
367	A	403	VAL	0	-0.018	-0.009	38.838	0.002	0.002	0.000	0.000	0.000	0.000
368	A	404	ALA	0	-0.016	0.000	39.572	0.002	0.002	0.000	0.000	0.000	0.000
369	A	405	VAL	0	0.048	0.027	40.976	0.001	0.001	0.000	0.000	0.000	0.000
370	A	406	ALA	0	0.003	-0.007	43.341	0.001	0.001	0.000	0.000	0.000	0.000
371	A	407	ASN	0	-0.051	-0.040	43.392	0.002	0.002	0.000	0.000	0.000	0.000
372	A	408	THR	0	0.046	0.039	45.604	0.000	0.000	0.000	0.000	0.000	0.000
373	A	409	ALA	0	0.021	0.009	47.387	0.000	0.000	0.000	0.000	0.000	0.000
374	A	410	ALA	0	-0.021	-0.021	49.243	0.001	0.001	0.000	0.000	0.000	0.000
375	A	411	ASP	-1	-0.892	-0.950	48.666	-0.015	-0.015	0.000	0.000	0.000	0.000
376	A	412	GLN	0	-0.028	-0.025	51.267	0.000	0.000	0.000	0.000	0.000	0.000
377	A	413	LEU	0	0.004	0.004	53.667	0.001	0.001	0.000	0.000	0.000	0.000
378	A	414	ARG	1	0.836	0.911	53.520	0.009	0.009	0.000	0.000	0.000	0.000
379	A	415	ASN	0	-0.058	-0.028	54.578	0.001	0.001	0.000	0.000	0.000	0.000
380	A	416	VAL	0	-0.065	-0.019	57.684	0.000	0.000	0.000	0.000	0.000	0.000
381	A	417	GLY	0	-0.004	0.007	59.949	0.001	0.001	0.000	0.000	0.000	0.000
382	A	418	ILE	0	-0.009	-0.003	57.631	0.001	0.001	0.000	0.000	0.000	0.000
383	A	419	ASP	-1	-0.879	-0.928	57.269	-0.006	-0.006	0.000	0.000	0.000	0.000
384	A	420	ALA	0	-0.016	-0.007	53.394	0.000	0.000	0.000	0.000	0.000	0.000
385	A	421	SER	0	-0.027	-0.019	51.310	0.000	0.000	0.000	0.000	0.000	0.000
386	A	422	VAL	0	0.052	0.027	44.902	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	423	LEU	0	-0.035	-0.012	47.162	0.001	0.001	0.000	0.000	0.000	0.000
388	A	424	ALA	0	-0.002	-0.010	41.459	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	425	LEU	0	-0.044	-0.027	42.628	0.002	0.002	0.000	0.000	0.000	0.000
390	A	426	ASP	-1	-0.852	-0.918	38.645	0.005	0.005	0.000	0.000	0.000	0.000
391	A	427	PRO	0	0.014	-0.012	36.146	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	428	VAL	0	0.035	0.016	38.341	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	429	ALA	0	0.036	0.022	40.955	0.000	0.000	0.000	0.000	0.000	0.000
394	A	430	LEU	0	-0.023	0.007	42.006	0.000	0.000	0.000	0.000	0.000	0.000
395	A	431	TYR	0	0.030	-0.012	40.825	-0.001	-0.001	0.000	0.000	0.000	0.000
396	A	432	GLY	0	0.010	0.009	44.720	0.000	0.000	0.000	0.000	0.000	0.000
397	A	433	ASP	-1	-0.955	-0.973	46.153	0.005	0.005	0.000	0.000	0.000	0.000
398	A	434	ALA	0	-0.011	-0.021	47.626	0.000	0.000	0.000	0.000	0.000	0.000
399	A	435	LEU	0	-0.023	-0.007	47.072	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	436	VAL	0	0.006	0.016	49.629	0.000	0.000	0.000	0.000	0.000	0.000
401	A	437	ASN	0	-0.061	-0.030	51.514	0.000	0.000	0.000	0.000	0.000	0.000
402	A	438	ASN	0	-0.056	-0.021	53.794	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	439	ARG	1	0.953	0.970	51.204	-0.003	-0.003	0.000	0.000	0.000	0.000
404	A	440	VAL	0	-0.014	0.010	48.537	0.000	0.000	0.000	0.000	0.000	0.000
405	A	441	ASP	-1	-0.814	-0.911	51.958	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	442	ALA	0	-0.006	-0.007	50.527	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	443	VAL	0	-0.005	0.009	44.751	0.001	0.001	0.000	0.000	0.000	0.000
408	A	444	VAL	0	0.015	0.011	42.490	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	445	GLY	0	0.019	0.002	40.508	0.002	0.002	0.000	0.000	0.000	0.000
410	A	446	TRP	0	-0.033	-0.018	36.154	-0.003	-0.003	0.000	0.000	0.000	0.000
411	A	447	ARG	1	0.922	0.971	39.303	0.025	0.025	0.000	0.000	0.000	0.000
412	A	448	GLN	0	0.065	0.033	35.536	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	449	ALA	0	-0.033	-0.013	37.427	0.002	0.002	0.000	0.000	0.000	0.000
414	A	450	GLY	0	0.023	-0.001	37.206	-0.003	-0.003	0.000	0.000	0.000	0.000
415	A	451	GLY	0	0.000	0.015	38.823	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	452	ASP	-1	-0.804	-0.893	40.494	-0.029	-0.029	0.000	0.000	0.000	0.000
417	A	453	LEU	0	0.000	-0.008	43.815	0.002	0.002	0.000	0.000	0.000	0.000
418	A	454	ALA	0	0.029	0.015	46.563	0.002	0.002	0.000	0.000	0.000	0.000
419	A	455	THR	0	0.001	-0.023	44.367	0.003	0.003	0.000	0.000	0.000	0.000
420	A	456	VAL	0	-0.016	0.026	43.846	0.002	0.002	0.000	0.000	0.000	0.000
421	A	457	LEU	0	-0.032	-0.017	46.413	0.002	0.002	0.000	0.000	0.000	0.000
422	A	458	ALA	0	0.017	-0.010	50.061	0.002	0.002	0.000	0.000	0.000	0.000
423	A	459	SER	0	-0.025	-0.025	46.669	0.002	0.002	0.000	0.000	0.000	0.000
424	A	460	ARG	1	0.818	0.908	42.374	0.031	0.031	0.000	0.000	0.000	0.000
425	A	461	TYR	0	-0.031	-0.039	49.347	0.001	0.001	0.000	0.000	0.000	0.000
426	A	462	GLY	0	-0.002	0.014	52.667	0.001	0.001	0.000	0.000	0.000	0.000
427	A	463	CYS	0	-0.052	-0.058	54.587	0.000	0.000	0.000	0.000	0.000	0.000
428	A	464	ARG	1	0.918	0.941	54.870	0.013	0.013	0.000	0.000	0.000	0.000
429	A	465	ALA	0	0.053	0.057	50.968	0.001	0.001	0.000	0.000	0.000	0.000
430	A	466	LEU	0	-0.069	-0.037	52.260	0.000	0.000	0.000	0.000	0.000	0.000
431	A	467	GLU	-1	-0.991	-0.991	54.976	-0.006	-0.006	0.000	0.000	0.000	0.000
432	A	468	ALA	0	-0.002	0.011	53.221	0.000	0.000	0.000	0.000	0.000	0.000
433	A	516	GLN	0	0.002	0.013	49.478	0.000	0.000	0.000	0.000	0.000	0.000
434	A	517	ALA	0	-0.053	-0.036	46.944	0.000	0.000	0.000	0.000	0.000	0.000
435	A	518	PRO	0	-0.015	0.015	48.670	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	519	SER	0	0.004	-0.022	46.815	0.000	0.000	0.000	0.000	0.000	0.000
437	A	520	ASN	0	-0.028	-0.007	48.147	-0.002	-0.002	0.000	0.000	0.000	0.000
438	A	521	ILE	0	-0.031	-0.029	46.817	0.001	0.001	0.000	0.000	0.000	0.000
439	A	522	THR	0	0.014	0.007	50.580	0.000	0.000	0.000	0.000	0.000	0.000
440	A	523	GLY	0	-0.025	-0.013	53.309	0.001	0.001	0.000	0.000	0.000	0.000
441	A	524	ILE	0	-0.052	-0.022	56.143	0.001	0.001	0.000	0.000	0.000	0.000
442	A	526	ASP	-1	-0.728	-0.833	58.414	-0.013	-0.013	0.000	0.000	0.000	0.000
443	A	527	ARG	1	0.988	0.965	60.566	0.009	0.009	0.000	0.000	0.000	0.000
444	A	528	SER	0	-0.125	-0.085	62.918	0.000	0.000	0.000	0.000	0.000	0.000
445	A	529	ILE	0	0.056	0.025	57.191	0.000	0.000	0.000	0.000	0.000	0.000
446	A	530	GLN	0	-0.002	0.007	56.204	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	531	PRO	0	0.003	-0.008	58.891	0.000	0.000	0.000	0.000	0.000	0.000
448	A	532	ARG	1	0.902	0.963	58.647	0.019	0.019	0.000	0.000	0.000	0.000
449	A	533	ILE	0	0.016	0.013	53.559	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	534	ASP	-1	-0.840	-0.921	54.623	-0.014	-0.014	0.000	0.000	0.000	0.000
451	A	535	ALA	0	0.017	0.020	55.864	0.000	0.000	0.000	0.000	0.000	0.000
452	A	536	ALA	0	0.006	0.001	53.099	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	537	LEU	0	-0.066	-0.023	49.166	-0.001	-0.001	0.000	0.000	0.000	0.000
454	A	538	ASP	-1	-0.874	-0.938	51.325	-0.018	-0.018	0.000	0.000	0.000	0.000
455	A	539	GLY	0	-0.027	-0.009	53.038	0.000	0.000	0.000	0.000	0.000	0.000
456	A	540	THR	0	-0.122	-0.068	53.631	0.000	0.000	0.000	0.000	0.000	0.000
457	A	541	ASP	-1	-0.878	-0.960	56.177	-0.020	-0.020	0.000	0.000	0.000	0.000
458	A	542	ASP	-1	-0.851	-0.923	53.285	-0.030	-0.030	0.000	0.000	0.000	0.000
459	A	543	ILE	0	0.036	0.012	49.174	0.001	0.001	0.000	0.000	0.000	0.000
460	A	544	ALA	0	-0.058	-0.032	51.964	0.000	0.000	0.000	0.000	0.000	0.000
461	A	545	ASP	-1	-0.853	-0.928	53.100	-0.025	-0.025	0.000	0.000	0.000	0.000
462	A	546	VAL	0	-0.066	-0.030	54.637	0.001	0.001	0.000	0.000	0.000	0.000
463	A	547	ILE	0	-0.015	-0.015	49.740	0.001	0.001	0.000	0.000	0.000	0.000
464	A	548	GLN	0	-0.025	-0.004	54.154	0.000	0.000	0.000	0.000	0.000	0.000
465	A	549	ALA	0	-0.062	-0.029	56.731	0.001	0.001	0.000	0.000	0.000	0.000
466	A	550	VAL	0	-0.021	-0.018	55.257	0.001	0.001	0.000	0.000	0.000	0.000
467	A	551	GLU	-1	-0.697	-0.835	51.834	-0.027	-0.027	0.000	0.000	0.000	0.000
468	A	552	PRO	0	0.001	-0.001	55.988	0.001	0.001	0.000	0.000	0.000	0.000
469	A	553	ARG	1	0.857	0.913	59.106	0.016	0.016	0.000	0.000	0.000	0.000
470	A	554	LEU	0	-0.016	0.008	52.819	0.001	0.001	0.000	0.000	0.000	0.000
471	A	555	TRP	0	0.021	0.009	51.212	0.001	0.001	0.000	0.000	0.000	0.000
472	A	556	ASN	0	-0.059	-0.018	56.526	0.001	0.001	0.000	0.000	0.000	0.000
473	A	557	MET	0	-0.023	-0.001	56.510	0.001	0.001	0.000	0.000	0.000	0.000
474	A	558	ALA	0	-0.022	0.009	56.780	0.001	0.001	0.000	0.000	0.000	0.000
475	A	559	THR	0	0.035	0.002	54.039	0.000	0.000	0.000	0.000	0.000	0.000
476	A	560	VAL	0	0.019	0.021	48.765	0.000	0.000	0.000	0.000	0.000	0.000
477	A	561	LEU	0	0.032	0.016	49.362	0.000	0.000	0.000	0.000	0.000	0.000
478	A	562	PRO	0	-0.050	-0.021	46.312	0.000	0.000	0.000	0.000	0.000	0.000
479	A	563	ILE	0	0.019	0.014	43.559	0.000	0.000	0.000	0.000	0.000	0.000
480	A	564	LEU	0	-0.014	-0.009	39.079	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	565	GLN	0	0.026	-0.005	37.145	0.003	0.003	0.000	0.000	0.000	0.000
482	A	566	ASP	-1	-0.781	-0.864	32.806	-0.064	-0.064	0.000	0.000	0.000	0.000
483	A	567	THR	0	-0.014	-0.008	33.754	-0.004	-0.004	0.000	0.000	0.000	0.000
484	A	568	THR	0	0.000	0.002	28.452	-0.002	-0.002	0.000	0.000	0.000	0.000
485	A	569	ILE	0	-0.045	-0.017	27.473	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	570	VAL	0	-0.004	-0.005	25.471	-0.005	-0.005	0.000	0.000	0.000	0.000
487	A	571	ALA	0	-0.007	-0.020	23.116	0.005	0.005	0.000	0.000	0.000	0.000
488	A	572	ALA	0	0.019	0.006	20.525	-0.013	-0.013	0.000	0.000	0.000	0.000
489	A	573	GLY	0	0.024	0.016	19.057	0.017	0.017	0.000	0.000	0.000	0.000
490	A	574	PRO	0	0.035	0.008	19.300	-0.021	-0.021	0.000	0.000	0.000	0.000
491	A	575	SER	0	-0.039	-0.007	14.149	-0.021	-0.021	0.000	0.000	0.000	0.000
492	A	576	VAL	0	0.001	-0.007	14.400	-0.098	-0.098	0.000	0.000	0.000	0.000
493	A	577	GLN	0	0.005	-0.001	16.039	0.038	0.038	0.000	0.000	0.000	0.000
494	A	578	ASN	0	-0.046	-0.055	17.967	0.007	0.007	0.000	0.000	0.000	0.000
495	A	579	VAL	0	0.064	0.056	18.488	0.011	0.011	0.000	0.000	0.000	0.000
496	A	580	SER	0	-0.037	-0.008	21.325	0.016	0.016	0.000	0.000	0.000	0.000
497	A	581	LEU	0	-0.028	-0.017	23.407	0.002	0.002	0.000	0.000	0.000	0.000
498	A	582	THR	0	-0.054	-0.046	26.271	0.015	0.015	0.000	0.000	0.000	0.000
499	A	583	GLY	0	0.075	0.040	27.900	-0.009	-0.009	0.000	0.000	0.000	0.000
500	A	584	ALA	0	-0.016	0.008	29.969	0.005	0.005	0.000	0.000	0.000	0.000
501	A	585	VAL	0	0.042	0.008	31.476	-0.004	-0.004	0.000	0.000	0.000	0.000
502	A	586	PRO	0	-0.008	-0.014	32.525	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	587	VAL	0	-0.020	0.001	26.848	0.001	0.001	0.000	0.000	0.000	0.000
504	A	588	GLY	0	0.011	0.014	27.498	-0.004	-0.004	0.000	0.000	0.000	0.000
505	A	589	ILE	0	-0.010	-0.023	22.800	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	590	VAL	0	0.011	0.005	21.228	-0.018	-0.018	0.000	0.000	0.000	0.000
507	A	591	GLY	0	0.015	0.011	22.342	-0.004	-0.004	0.000	0.000	0.000	0.000
508	A	592	ASP	-1	-0.750	-0.873	22.548	-0.204	-0.204	0.000	0.000	0.000	0.000
509	A	593	ALA	0	0.034	0.001	18.081	-0.027	-0.027	0.000	0.000	0.000	0.000
510	A	594	GLY	0	-0.012	0.006	17.174	-0.046	-0.046	0.000	0.000	0.000	0.000
511	A	595	ASP	-1	-0.918	-0.971	17.572	-0.260	-0.260	0.000	0.000	0.000	0.000
512	A	596	TRP	0	-0.088	-0.013	15.596	-0.047	-0.047	0.000	0.000	0.000	0.000
513	A	597	THR	0	0.011	0.001	13.178	-0.067	-0.067	0.000	0.000	0.000	0.000
514	A	598	LYS	1	0.940	0.983	8.001	1.035	1.035	0.000	0.000	0.000	0.000
515	A	599	THR	0	-0.086	-0.037	10.296	-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:25:ALA)