FMO DATABASE

FMODB ID: 1NG4Z

Calculation Name: 5UV0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5UV0

Chain ID: A

ChEMBL ID:

UniProt ID: A0A1C9

Base Structure: X-ray

Registration Date: 2023-09-24

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	526
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11781481.419719
FMO2-HF: Nuclear repulsion	11566077.198758
FMO2-HF: Total energy	-215404.220961
FMO2-MP2: Total energy	-216035.980288

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:60:PRO)

Summations of interaction energy for fragment #1(A:60:PRO)

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.
-2.593	-0.548	-0.014	-0.76	-1.272	0.003

Interaction energy analysis for fragmet #1(A:60:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.025 / q_NPA : -0.017

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	62	ILE	0	-0.004	0.003	3.513	-1.650	0.236	-0.013	-0.754	-1.120	0.003
4	A	63	TRP	0	-0.062	-0.034	5.588	0.259	0.259	0.000	0.000	0.000	0.000
5	A	64	ASP	-1	-0.812	-0.915	8.238	0.296	0.296	0.000	0.000	0.000	0.000
6	A	65	HIS	0	0.028	0.030	9.503	-0.001	-0.001	0.000	0.000	0.000	0.000
7	A	66	ASP	-1	-0.890	-0.965	12.855	0.078	0.078	0.000	0.000	0.000	0.000
8	A	67	PHE	0	-0.012	0.003	11.670	-0.036	-0.036	0.000	0.000	0.000	0.000
9	A	68	LEU	0	0.025	0.015	12.502	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	69	GLN	0	-0.078	-0.054	15.236	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	70	SER	0	-0.118	-0.051	16.471	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	71	LEU	0	-0.013	0.010	15.798	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	72	ASN	0	0.008	-0.016	19.506	0.020	0.020	0.000	0.000	0.000	0.000
14	A	73	SER	0	0.009	0.017	22.556	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	74	ASN	0	0.058	0.015	24.017	0.006	0.006	0.000	0.000	0.000	0.000
16	A	75	TYR	0	-0.021	-0.021	25.510	0.001	0.001	0.000	0.000	0.000	0.000
17	A	76	THR	0	0.063	0.043	25.879	0.004	0.004	0.000	0.000	0.000	0.000
18	A	77	ASP	-1	-0.951	-0.965	28.410	0.011	0.011	0.000	0.000	0.000	0.000
19	A	78	GLU	-1	-0.889	-0.971	31.923	0.023	0.023	0.000	0.000	0.000	0.000
20	A	79	THR	0	-0.067	-0.038	34.443	0.000	0.000	0.000	0.000	0.000	0.000
21	A	80	TYR	0	0.047	0.015	31.112	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	81	LYS	1	0.977	0.994	31.072	-0.027	-0.027	0.000	0.000	0.000	0.000
23	A	82	ARG	1	0.929	0.984	34.616	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	83	ARG	1	0.737	0.829	36.043	0.007	0.007	0.000	0.000	0.000	0.000
25	A	84	ALA	0	0.066	0.030	33.838	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	85	GLU	-1	-0.846	-0.913	35.887	0.018	0.018	0.000	0.000	0.000	0.000
27	A	86	GLU	-1	-0.894	-0.920	38.905	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	87	LEU	0	-0.043	-0.026	36.002	-0.001	-0.001	0.000	0.000	0.000	0.000
29	A	88	LYS	1	0.870	0.938	33.874	-0.020	-0.020	0.000	0.000	0.000	0.000
30	A	89	GLY	0	0.000	0.009	39.242	0.000	0.000	0.000	0.000	0.000	0.000
31	A	90	LYS	1	0.829	0.885	42.246	0.002	0.002	0.000	0.000	0.000	0.000
32	A	91	VAL	0	0.027	0.016	38.123	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	92	LYS	1	0.838	0.915	40.090	-0.015	-0.015	0.000	0.000	0.000	0.000
34	A	93	THR	0	-0.083	-0.048	43.400	0.000	0.000	0.000	0.000	0.000	0.000
35	A	94	ALA	0	0.034	0.023	43.339	0.000	0.000	0.000	0.000	0.000	0.000
36	A	95	ILE	0	-0.013	-0.005	40.199	0.000	0.000	0.000	0.000	0.000	0.000
37	A	96	LYS	1	0.857	0.932	44.549	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	97	ASP	-1	-0.948	-0.955	47.917	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	98	VAL	0	-0.051	-0.010	44.170	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	99	THR	0	-0.017	-0.018	47.499	0.001	0.001	0.000	0.000	0.000	0.000
41	A	100	GLU	-1	-0.869	-0.915	48.915	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	101	PRO	0	0.056	0.019	47.568	0.000	0.000	0.000	0.000	0.000	0.000
43	A	102	LEU	0	-0.006	-0.005	43.644	0.001	0.001	0.000	0.000	0.000	0.000
44	A	103	ASP	-1	-0.834	-0.923	43.676	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	104	GLN	0	-0.055	-0.049	43.097	0.001	0.001	0.000	0.000	0.000	0.000
46	A	105	LEU	0	-0.035	-0.014	41.543	0.001	0.001	0.000	0.000	0.000	0.000
47	A	106	GLU	-1	-0.783	-0.880	39.187	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	107	LEU	0	-0.046	-0.007	38.229	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	108	ILE	0	0.009	0.005	36.927	0.001	0.001	0.000	0.000	0.000	0.000
50	A	109	ASP	-1	-0.812	-0.899	34.519	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	110	ASN	0	0.032	0.009	33.607	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	111	LEU	0	0.001	-0.005	33.046	0.000	0.000	0.000	0.000	0.000	0.000
53	A	112	GLN	0	-0.032	-0.020	31.778	0.005	0.005	0.000	0.000	0.000	0.000
54	A	113	ARG	1	0.869	0.949	28.868	0.015	0.015	0.000	0.000	0.000	0.000
55	A	114	LEU	0	-0.063	-0.028	28.151	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	115	GLY	0	0.021	0.012	27.659	0.000	0.000	0.000	0.000	0.000	0.000
57	A	116	LEU	0	-0.028	-0.023	28.528	0.004	0.004	0.000	0.000	0.000	0.000
58	A	117	ALA	0	0.007	0.001	31.909	0.001	0.001	0.000	0.000	0.000	0.000
59	A	118	TYR	0	0.056	0.026	29.569	0.002	0.002	0.000	0.000	0.000	0.000
60	A	119	HIS	0	-0.038	-0.021	31.701	0.001	0.001	0.000	0.000	0.000	0.000
61	A	120	PHE	0	-0.094	-0.065	35.620	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	121	GLU	-1	-0.823	-0.896	34.935	0.033	0.033	0.000	0.000	0.000	0.000
63	A	122	PRO	0	-0.047	-0.036	38.770	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	123	GLU	-1	-0.804	-0.909	41.488	0.014	0.014	0.000	0.000	0.000	0.000
65	A	124	ILE	0	0.042	0.031	36.737	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	125	ARG	1	0.973	0.986	41.058	-0.022	-0.022	0.000	0.000	0.000	0.000
67	A	126	ASN	0	-0.080	-0.045	42.889	0.000	0.000	0.000	0.000	0.000	0.000
68	A	127	ILE	0	0.037	0.034	42.751	0.000	0.000	0.000	0.000	0.000	0.000
69	A	128	LEU	0	0.025	0.019	39.845	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	129	ARG	1	0.950	0.978	44.534	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	130	ASN	0	-0.067	-0.039	47.390	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	131	ILE	0	0.083	0.038	45.244	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	132	HIS	0	-0.003	0.000	47.096	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	133	ASN	0	-0.099	-0.055	48.909	0.001	0.001	0.000	0.000	0.000	0.000
75	A	134	HIS	0	-0.022	-0.013	51.873	0.000	0.000	0.000	0.000	0.000	0.000
76	A	135	ASN	0	-0.023	0.012	47.841	0.000	0.000	0.000	0.000	0.000	0.000
77	A	136	LYS	1	0.788	0.881	50.706	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	137	ASP	-1	-0.872	-0.919	54.519	0.004	0.004	0.000	0.000	0.000	0.000
79	A	138	TYR	0	-0.048	-0.023	56.604	0.000	0.000	0.000	0.000	0.000	0.000
80	A	139	ASN	0	-0.032	-0.033	56.799	0.000	0.000	0.000	0.000	0.000	0.000
81	A	140	TRP	0	0.001	0.007	48.616	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	141	ARG	1	0.824	0.861	47.628	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	142	LYN	0	0.041	0.040	49.221	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	143	GLU	-1	-0.931	-0.958	50.634	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	144	ASN	0	0.024	0.009	45.839	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	145	LEU	0	0.066	0.028	42.793	0.001	0.001	0.000	0.000	0.000	0.000
87	A	146	TYR	0	-0.030	-0.041	38.265	0.001	0.001	0.000	0.000	0.000	0.000
88	A	147	ALA	0	-0.005	-0.009	42.033	0.001	0.001	0.000	0.000	0.000	0.000
89	A	148	THR	0	-0.036	-0.025	44.127	0.002	0.002	0.000	0.000	0.000	0.000
90	A	149	SER	0	0.006	-0.010	39.859	0.002	0.002	0.000	0.000	0.000	0.000
91	A	150	LEU	0	-0.018	0.001	37.891	0.002	0.002	0.000	0.000	0.000	0.000
92	A	151	GLU	-1	-0.768	-0.837	40.038	0.005	0.005	0.000	0.000	0.000	0.000
93	A	152	PHE	0	0.003	-0.011	39.562	0.002	0.002	0.000	0.000	0.000	0.000
94	A	153	ARG	1	0.905	0.940	33.839	0.001	0.001	0.000	0.000	0.000	0.000
95	A	154	LEU	0	-0.012	0.006	36.377	0.003	0.003	0.000	0.000	0.000	0.000
96	A	155	LEU	0	-0.002	-0.009	38.667	0.003	0.003	0.000	0.000	0.000	0.000
97	A	156	ARG	1	0.759	0.840	38.825	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	157	GLN	0	-0.007	0.008	33.141	0.000	0.000	0.000	0.000	0.000	0.000
99	A	158	HIS	0	-0.081	-0.047	35.990	0.005	0.005	0.000	0.000	0.000	0.000
100	A	159	GLY	0	-0.021	-0.010	38.584	0.001	0.001	0.000	0.000	0.000	0.000
101	A	160	TYR	0	-0.054	-0.021	40.617	0.000	0.000	0.000	0.000	0.000	0.000
102	A	161	PRO	0	-0.019	-0.006	43.294	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	162	VAL	0	0.043	0.007	44.071	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	163	SER	0	0.027	0.027	45.060	0.001	0.001	0.000	0.000	0.000	0.000
105	A	164	GLN	0	0.114	0.026	44.391	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	165	GLU	-1	-0.850	-0.937	45.729	0.003	0.003	0.000	0.000	0.000	0.000
107	A	166	VAL	0	-0.092	-0.030	45.826	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	167	PHE	0	-0.001	-0.021	41.951	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	168	SER	0	-0.019	-0.005	47.257	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	169	GLY	0	0.018	0.013	50.128	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	170	PHE	0	-0.060	-0.022	47.217	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	171	LYS	1	0.890	0.963	46.968	0.001	0.001	0.000	0.000	0.000	0.000
113	A	172	ASP	-1	-0.776	-0.889	49.435	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	173	ASP	-1	-0.935	-0.979	50.948	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	174	LYS	1	0.738	0.869	52.050	0.006	0.006	0.000	0.000	0.000	0.000
116	A	175	VAL	0	-0.038	-0.031	49.660	0.000	0.000	0.000	0.000	0.000	0.000
117	A	176	GLY	0	0.061	0.053	47.216	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	177	PHE	0	-0.021	-0.016	44.251	0.001	0.001	0.000	0.000	0.000	0.000
119	A	178	ILE	0	-0.026	0.002	46.461	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	179	CYS	0	-0.034	-0.030	43.911	0.001	0.001	0.000	0.000	0.000	0.000
121	A	180	ASP	-1	-0.891	-0.941	44.488	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	181	ASP	-1	-0.844	-0.917	42.735	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	182	PHE	0	0.020	0.006	33.700	0.001	0.001	0.000	0.000	0.000	0.000
124	A	183	LYS	1	0.870	0.949	38.440	0.015	0.015	0.000	0.000	0.000	0.000
125	A	184	GLY	0	0.015	-0.011	39.106	0.002	0.002	0.000	0.000	0.000	0.000
126	A	185	ILE	0	-0.001	0.005	37.573	0.002	0.002	0.000	0.000	0.000	0.000
127	A	186	LEU	0	-0.021	-0.008	32.148	0.001	0.001	0.000	0.000	0.000	0.000
128	A	187	SER	0	-0.043	-0.025	35.356	0.003	0.003	0.000	0.000	0.000	0.000
129	A	188	LEU	0	0.030	0.015	37.375	0.003	0.003	0.000	0.000	0.000	0.000
130	A	189	HIS	0	0.018	-0.001	31.892	0.001	0.001	0.000	0.000	0.000	0.000
131	A	190	GLU	-1	-0.825	-0.904	30.676	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	191	ALA	0	-0.047	-0.022	33.986	0.004	0.004	0.000	0.000	0.000	0.000
133	A	192	SER	0	-0.053	-0.031	35.288	0.003	0.003	0.000	0.000	0.000	0.000
134	A	193	TYR	0	0.018	0.011	30.146	0.003	0.003	0.000	0.000	0.000	0.000
135	A	194	TYR	0	-0.023	-0.021	32.232	0.003	0.003	0.000	0.000	0.000	0.000
136	A	195	SER	0	-0.057	-0.010	36.217	0.001	0.001	0.000	0.000	0.000	0.000
137	A	196	LEU	0	0.031	0.010	37.227	0.003	0.003	0.000	0.000	0.000	0.000
138	A	197	GLU	-1	-0.804	-0.900	39.171	0.022	0.022	0.000	0.000	0.000	0.000
139	A	198	GLY	0	-0.017	-0.007	40.230	0.000	0.000	0.000	0.000	0.000	0.000
140	A	199	GLU	-1	-0.763	-0.829	41.653	0.011	0.011	0.000	0.000	0.000	0.000
141	A	200	SER	0	-0.009	-0.011	42.310	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	201	ILE	0	0.023	0.019	43.918	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	202	MET	0	-0.015	0.010	39.732	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	203	GLU	-1	-0.755	-0.827	37.581	0.002	0.002	0.000	0.000	0.000	0.000
145	A	204	GLU	-1	-0.874	-0.952	39.318	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	205	ALA	0	0.022	0.009	40.351	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	206	TRP	0	0.003	0.008	31.123	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	207	GLN	0	-0.045	-0.026	36.434	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	208	PHE	0	-0.020	-0.004	38.141	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	209	THR	0	-0.006	-0.023	36.533	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	210	SER	0	-0.011	-0.005	32.969	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	211	LYS	1	0.818	0.891	34.204	0.019	0.019	0.000	0.000	0.000	0.000
153	A	212	HIS	0	0.037	0.013	36.458	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	213	LEU	0	0.002	-0.020	32.402	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	214	LYS	1	0.947	0.973	29.075	0.034	0.034	0.000	0.000	0.000	0.000
156	A	215	GLU	-1	-0.827	-0.900	32.947	-0.031	-0.031	0.000	0.000	0.000	0.000
157	A	216	MET	0	-0.055	-0.011	33.660	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	217	MET	0	-0.070	-0.018	27.160	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	218	ILE	0	-0.043	0.001	31.605	-0.006	-0.006	0.000	0.000	0.000	0.000
160	A	226	ASP	-1	-0.918	-0.966	36.188	-0.047	-0.047	0.000	0.000	0.000	0.000
161	A	227	VAL	0	0.023	-0.001	31.591	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	228	PHE	0	-0.026	-0.016	29.618	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	229	VAL	0	0.039	0.029	31.814	0.001	0.001	0.000	0.000	0.000	0.000
164	A	230	ALA	0	0.065	0.030	31.152	0.001	0.001	0.000	0.000	0.000	0.000
165	A	231	GLU	-1	-0.852	-0.920	25.561	-0.069	-0.069	0.000	0.000	0.000	0.000
166	A	232	GLN	0	-0.025	-0.030	27.868	0.001	0.001	0.000	0.000	0.000	0.000
167	A	233	ALA	0	0.030	0.015	29.727	0.004	0.004	0.000	0.000	0.000	0.000
168	A	234	LYS	1	0.884	0.922	21.515	0.093	0.093	0.000	0.000	0.000	0.000
169	A	235	ARG	1	0.822	0.905	22.459	0.051	0.051	0.000	0.000	0.000	0.000
170	A	236	ALA	0	-0.020	-0.010	25.894	0.005	0.005	0.000	0.000	0.000	0.000
171	A	237	LEU	0	-0.051	-0.020	27.882	0.005	0.005	0.000	0.000	0.000	0.000
172	A	238	GLU	-1	-0.897	-0.920	22.249	-0.076	-0.076	0.000	0.000	0.000	0.000
173	A	239	LEU	0	-0.023	-0.019	21.008	0.007	0.007	0.000	0.000	0.000	0.000
174	A	240	PRO	0	0.054	0.046	24.690	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	241	LEU	0	-0.066	-0.064	26.990	0.005	0.005	0.000	0.000	0.000	0.000
176	A	242	HIS	0	-0.034	-0.020	28.260	0.004	0.004	0.000	0.000	0.000	0.000
177	A	243	TRP	0	-0.008	-0.009	25.006	0.005	0.005	0.000	0.000	0.000	0.000
178	A	244	LYS	1	0.838	0.929	23.083	0.015	0.015	0.000	0.000	0.000	0.000
179	A	245	ALA	0	0.077	0.041	22.344	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	246	PRO	0	0.006	0.000	24.005	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	247	MET	0	0.005	0.002	22.590	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	248	LEU	0	-0.017	0.011	17.930	-0.009	-0.009	0.000	0.000	0.000	0.000
183	A	249	GLU	-1	-0.783	-0.878	20.559	-0.036	-0.036	0.000	0.000	0.000	0.000
184	A	250	ALA	0	0.049	0.032	23.194	-0.008	-0.008	0.000	0.000	0.000	0.000
185	A	251	ARG	1	0.814	0.888	18.449	0.071	0.071	0.000	0.000	0.000	0.000
186	A	252	TRP	0	-0.056	-0.046	22.809	0.000	0.000	0.000	0.000	0.000	0.000
187	A	253	PHE	0	0.044	0.015	24.347	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	254	ILE	0	0.010	0.006	26.089	0.000	0.000	0.000	0.000	0.000	0.000
189	A	255	HIS	0	-0.088	-0.052	24.532	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	256	VAL	0	-0.006	-0.001	28.336	0.000	0.000	0.000	0.000	0.000	0.000
191	A	257	TYR	0	-0.026	-0.001	30.563	0.002	0.002	0.000	0.000	0.000	0.000
192	A	258	GLU	-1	-0.767	-0.883	29.841	-0.043	-0.043	0.000	0.000	0.000	0.000
193	A	259	LYS	1	0.893	0.954	29.318	0.058	0.058	0.000	0.000	0.000	0.000
194	A	260	ARG	1	0.892	0.953	34.117	0.019	0.019	0.000	0.000	0.000	0.000
195	A	261	GLU	-1	-0.922	-0.957	37.341	-0.026	-0.026	0.000	0.000	0.000	0.000
196	A	262	ASP	-1	-0.952	-0.970	40.085	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	263	LYS	1	0.824	0.925	36.634	0.031	0.031	0.000	0.000	0.000	0.000
198	A	264	ASN	0	0.034	0.007	38.863	0.000	0.000	0.000	0.000	0.000	0.000
199	A	265	HIS	0	0.031	-0.012	37.968	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	266	LEU	0	0.026	0.005	37.412	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	267	LEU	0	0.004	0.013	35.226	0.001	0.001	0.000	0.000	0.000	0.000
202	A	268	LEU	0	0.031	0.020	31.570	0.001	0.001	0.000	0.000	0.000	0.000
203	A	269	GLU	-1	-0.823	-0.881	32.354	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	270	LEU	0	0.017	0.002	32.749	0.001	0.001	0.000	0.000	0.000	0.000
205	A	271	ALA	0	0.020	0.012	29.980	0.003	0.003	0.000	0.000	0.000	0.000
206	A	272	LYS	1	0.835	0.907	27.976	0.041	0.041	0.000	0.000	0.000	0.000
207	A	273	LEU	0	-0.019	0.004	27.730	0.000	0.000	0.000	0.000	0.000	0.000
208	A	274	GLU	-1	-0.774	-0.889	28.741	0.024	0.024	0.000	0.000	0.000	0.000
209	A	275	PHE	0	0.021	0.021	20.259	0.006	0.006	0.000	0.000	0.000	0.000
210	A	276	ASN	0	-0.002	-0.006	23.950	0.001	0.001	0.000	0.000	0.000	0.000
211	A	277	THR	0	-0.039	-0.038	24.557	0.003	0.003	0.000	0.000	0.000	0.000
212	A	278	LEU	0	0.006	0.000	23.413	0.007	0.007	0.000	0.000	0.000	0.000
213	A	279	GLN	0	-0.039	-0.026	18.888	0.007	0.007	0.000	0.000	0.000	0.000
214	A	280	ALA	0	-0.044	-0.020	20.821	0.010	0.010	0.000	0.000	0.000	0.000
215	A	281	ILE	0	-0.003	-0.004	23.003	0.007	0.007	0.000	0.000	0.000	0.000
216	A	282	TYR	0	-0.018	-0.034	18.859	0.011	0.011	0.000	0.000	0.000	0.000
217	A	283	GLN	0	-0.017	-0.017	17.847	0.018	0.018	0.000	0.000	0.000	0.000
218	A	284	GLU	-1	-0.840	-0.897	19.462	0.069	0.069	0.000	0.000	0.000	0.000
219	A	285	GLU	-1	-0.774	-0.862	20.823	0.135	0.135	0.000	0.000	0.000	0.000
220	A	286	LEU	0	-0.009	-0.009	14.341	0.027	0.027	0.000	0.000	0.000	0.000
221	A	287	LYS	1	0.774	0.886	17.027	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	288	ASP	-1	-0.822	-0.896	18.861	0.173	0.173	0.000	0.000	0.000	0.000
223	A	289	ILE	0	-0.025	-0.028	16.588	0.018	0.018	0.000	0.000	0.000	0.000
224	A	290	SER	0	-0.008	-0.030	14.287	0.049	0.049	0.000	0.000	0.000	0.000
225	A	291	GLY	0	-0.033	-0.021	15.736	0.021	0.021	0.000	0.000	0.000	0.000
226	A	292	TRP	0	0.045	0.032	18.184	0.008	0.008	0.000	0.000	0.000	0.000
227	A	293	TRP	0	0.032	0.003	11.074	-0.007	-0.007	0.000	0.000	0.000	0.000
228	A	294	LYS	1	0.910	0.961	14.763	-0.164	-0.164	0.000	0.000	0.000	0.000
229	A	295	ASP	-1	-0.920	-0.951	15.651	0.179	0.179	0.000	0.000	0.000	0.000
230	A	296	THR	0	-0.112	-0.053	16.606	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	297	GLY	0	0.003	-0.005	15.505	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	298	LEU	0	-0.021	-0.018	14.347	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	299	GLY	0	-0.017	-0.004	10.865	0.011	0.011	0.000	0.000	0.000	0.000
234	A	300	GLU	-1	-0.968	-0.976	11.154	0.373	0.373	0.000	0.000	0.000	0.000
235	A	301	LYS	1	0.853	0.923	13.873	-0.247	-0.247	0.000	0.000	0.000	0.000
236	A	302	LEU	0	-0.021	0.002	13.872	-0.039	-0.039	0.000	0.000	0.000	0.000
237	A	303	SER	0	0.031	0.017	11.119	0.064	0.064	0.000	0.000	0.000	0.000
238	A	304	PHE	0	0.008	0.003	9.401	0.070	0.070	0.000	0.000	0.000	0.000
239	A	305	ALA	0	0.046	0.037	8.853	0.155	0.155	0.000	0.000	0.000	0.000
240	A	306	ARG	1	0.876	0.938	4.225	-1.010	-0.851	-0.001	-0.006	-0.152	0.000
241	A	307	ASN	0	0.032	0.013	5.945	-0.119	-0.119	0.000	0.000	0.000	0.000
242	A	308	ARG	1	0.921	0.936	4.942	-1.234	-1.234	0.000	0.000	0.000	0.000
243	A	309	LEU	0	0.037	0.050	8.055	-0.327	-0.327	0.000	0.000	0.000	0.000
244	A	310	VAL	0	0.044	0.019	9.090	-0.111	-0.111	0.000	0.000	0.000	0.000
245	A	311	ALA	0	-0.008	-0.006	7.902	-0.124	-0.124	0.000	0.000	0.000	0.000
246	A	312	SER	0	0.021	-0.007	9.982	-0.164	-0.164	0.000	0.000	0.000	0.000
247	A	313	PHE	0	-0.009	-0.011	12.977	-0.096	-0.096	0.000	0.000	0.000	0.000
248	A	314	LEU	0	-0.017	0.001	11.778	-0.071	-0.071	0.000	0.000	0.000	0.000
249	A	315	TRP	0	0.026	0.012	12.675	-0.083	-0.083	0.000	0.000	0.000	0.000
250	A	316	SER	0	-0.022	-0.005	16.261	-0.053	-0.053	0.000	0.000	0.000	0.000
251	A	317	MET	0	-0.037	-0.018	17.519	-0.036	-0.036	0.000	0.000	0.000	0.000
252	A	318	GLY	0	-0.026	-0.017	18.549	-0.026	-0.026	0.000	0.000	0.000	0.000
253	A	319	ILE	0	-0.049	-0.019	20.146	-0.016	-0.016	0.000	0.000	0.000	0.000
254	A	320	ALA	0	0.017	0.000	22.410	-0.016	-0.016	0.000	0.000	0.000	0.000
255	A	321	PHE	0	0.037	0.041	23.016	0.006	0.006	0.000	0.000	0.000	0.000
256	A	322	GLU	-1	-0.821	-0.909	23.984	0.065	0.065	0.000	0.000	0.000	0.000
257	A	323	PRO	0	0.034	0.012	26.915	0.010	0.010	0.000	0.000	0.000	0.000
258	A	324	GLN	0	-0.054	-0.015	27.964	0.002	0.002	0.000	0.000	0.000	0.000
259	A	325	PHE	0	-0.016	-0.011	26.502	0.002	0.002	0.000	0.000	0.000	0.000
260	A	326	ALA	0	0.054	0.039	24.811	0.013	0.013	0.000	0.000	0.000	0.000
261	A	327	TYR	0	-0.027	-0.017	24.298	0.018	0.018	0.000	0.000	0.000	0.000
262	A	328	CYS	0	-0.001	0.007	24.892	0.014	0.014	0.000	0.000	0.000	0.000
263	A	329	ARG	1	0.810	0.849	20.572	-0.100	-0.100	0.000	0.000	0.000	0.000
264	A	330	ARG	1	0.834	0.933	20.132	-0.147	-0.147	0.000	0.000	0.000	0.000
265	A	331	VAL	0	0.004	0.000	20.368	0.031	0.031	0.000	0.000	0.000	0.000
266	A	332	LEU	0	0.031	0.028	20.023	0.025	0.025	0.000	0.000	0.000	0.000
267	A	333	THR	0	-0.008	-0.025	15.017	0.039	0.039	0.000	0.000	0.000	0.000
268	A	334	ILE	0	-0.016	-0.002	15.954	0.065	0.065	0.000	0.000	0.000	0.000
269	A	335	SER	0	-0.031	-0.030	17.437	0.018	0.018	0.000	0.000	0.000	0.000
270	A	336	ILE	0	0.020	0.003	13.795	0.009	0.009	0.000	0.000	0.000	0.000
271	A	337	ALA	0	0.014	0.017	12.839	0.054	0.054	0.000	0.000	0.000	0.000
272	A	338	LEU	0	-0.015	-0.016	13.588	0.039	0.039	0.000	0.000	0.000	0.000
273	A	339	ILE	0	0.005	0.009	15.923	-0.009	-0.009	0.000	0.000	0.000	0.000
274	A	340	THR	0	-0.053	-0.014	10.655	0.062	0.062	0.000	0.000	0.000	0.000
275	A	341	VAL	0	0.001	-0.001	12.251	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	342	ILE	0	-0.034	-0.039	13.702	-0.054	-0.054	0.000	0.000	0.000	0.000
277	A	343	ASP	-1	-0.854	-0.905	14.119	0.292	0.292	0.000	0.000	0.000	0.000
278	A	344	ASP	-1	-0.800	-0.912	10.578	0.547	0.547	0.000	0.000	0.000	0.000
279	A	345	ILE	0	-0.097	-0.060	13.992	-0.054	-0.054	0.000	0.000	0.000	0.000
280	A	346	TYR	0	-0.042	-0.064	17.261	-0.033	-0.033	0.000	0.000	0.000	0.000
281	A	347	ASP	-1	-0.935	-0.949	15.708	0.143	0.143	0.000	0.000	0.000	0.000
282	A	348	VAL	0	-0.029	-0.004	13.463	-0.027	-0.027	0.000	0.000	0.000	0.000
283	A	349	TYR	0	-0.092	-0.053	11.301	-0.044	-0.044	0.000	0.000	0.000	0.000
284	A	350	GLY	0	-0.042	-0.003	17.884	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	351	THR	0	-0.023	-0.039	21.243	-0.013	-0.013	0.000	0.000	0.000	0.000
286	A	352	LEU	0	0.061	0.017	24.586	0.006	0.006	0.000	0.000	0.000	0.000
287	A	353	ASP	-1	-0.902	-0.948	26.907	0.080	0.080	0.000	0.000	0.000	0.000
288	A	354	GLU	-1	-0.850	-0.914	24.115	0.130	0.130	0.000	0.000	0.000	0.000
289	A	355	LEU	0	0.000	0.019	21.321	0.004	0.004	0.000	0.000	0.000	0.000
290	A	356	GLU	-1	-0.798	-0.868	25.221	0.089	0.089	0.000	0.000	0.000	0.000
291	A	357	ILE	0	-0.056	-0.026	28.352	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	358	PHE	0	0.009	-0.014	21.790	0.001	0.001	0.000	0.000	0.000	0.000
293	A	359	THR	0	0.031	0.006	26.348	0.004	0.004	0.000	0.000	0.000	0.000
294	A	360	ASP	-1	-0.800	-0.851	27.720	0.084	0.084	0.000	0.000	0.000	0.000
295	A	361	ALA	0	-0.030	-0.016	28.003	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	362	VAL	0	0.001	0.000	25.243	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	363	ALA	0	-0.009	-0.001	28.542	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	364	ARG	1	0.763	0.845	31.813	-0.087	-0.087	0.000	0.000	0.000	0.000
299	A	365	TRP	0	-0.035	-0.015	26.589	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	366	ASP	-1	-0.821	-0.907	32.025	0.083	0.083	0.000	0.000	0.000	0.000
301	A	367	ILE	0	0.041	0.023	28.773	0.002	0.002	0.000	0.000	0.000	0.000
302	A	368	ASN	0	-0.059	-0.037	31.831	0.001	0.001	0.000	0.000	0.000	0.000
303	A	369	TYR	0	-0.036	-0.039	32.415	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	370	ALA	0	0.025	0.020	28.502	0.000	0.000	0.000	0.000	0.000	0.000
305	A	371	LEU	0	0.001	-0.008	27.996	0.003	0.003	0.000	0.000	0.000	0.000
306	A	372	LYS	1	0.867	0.952	30.579	-0.072	-0.072	0.000	0.000	0.000	0.000
307	A	373	HIS	0	-0.032	-0.036	31.966	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	374	LEU	0	-0.001	0.038	25.434	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	375	PRO	0	0.076	0.024	24.407	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	376	GLY	0	-0.010	-0.012	25.000	0.009	0.009	0.000	0.000	0.000	0.000
311	A	377	TYR	0	-0.029	-0.023	19.125	0.012	0.012	0.000	0.000	0.000	0.000
312	A	378	MET	0	0.059	0.045	19.974	0.019	0.019	0.000	0.000	0.000	0.000
313	A	379	LYS	1	0.826	0.933	22.064	-0.111	-0.111	0.000	0.000	0.000	0.000
314	A	380	MET	0	0.004	0.004	18.961	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	381	CYS	0	0.019	0.028	17.959	0.009	0.009	0.000	0.000	0.000	0.000
316	A	382	PHE	0	0.042	0.018	19.914	0.000	0.000	0.000	0.000	0.000	0.000
317	A	383	LEU	0	-0.030	-0.024	23.342	-0.007	-0.007	0.000	0.000	0.000	0.000
318	A	384	ALA	0	-0.003	-0.001	20.059	-0.008	-0.008	0.000	0.000	0.000	0.000
319	A	385	LEU	0	0.025	0.020	21.438	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	386	TYR	0	-0.067	-0.036	22.697	-0.014	-0.014	0.000	0.000	0.000	0.000
321	A	387	ASN	0	0.022	-0.016	25.319	-0.016	-0.016	0.000	0.000	0.000	0.000
322	A	388	PHE	0	0.001	0.021	22.058	-0.007	-0.007	0.000	0.000	0.000	0.000
323	A	389	VAL	0	0.024	0.009	24.659	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	390	ASN	0	-0.002	-0.006	26.799	-0.014	-0.014	0.000	0.000	0.000	0.000
325	A	391	GLU	-1	-0.928	-0.963	27.137	0.112	0.112	0.000	0.000	0.000	0.000
326	A	392	PHE	0	-0.017	-0.009	26.519	-0.008	-0.008	0.000	0.000	0.000	0.000
327	A	393	ALA	0	0.019	-0.013	28.559	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	394	TYR	0	-0.009	0.003	31.900	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	395	TYR	0	-0.036	-0.017	30.422	-0.008	-0.008	0.000	0.000	0.000	0.000
330	A	396	VAL	0	0.006	-0.004	31.322	-0.006	-0.006	0.000	0.000	0.000	0.000
331	A	397	LEU	0	0.011	0.022	33.949	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	398	LYS	1	0.919	0.957	35.152	-0.078	-0.078	0.000	0.000	0.000	0.000
333	A	399	GLN	0	-0.066	-0.024	33.026	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	400	GLN	0	-0.040	-0.043	34.883	-0.007	-0.007	0.000	0.000	0.000	0.000
335	A	401	ASP	-1	-0.955	-0.958	39.129	0.054	0.054	0.000	0.000	0.000	0.000
336	A	402	PHE	0	-0.036	-0.014	36.885	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	403	ASP	-1	-0.886	-0.949	37.015	0.084	0.084	0.000	0.000	0.000	0.000
338	A	404	MET	0	-0.022	0.003	30.046	-0.002	-0.002	0.000	0.000	0.000	0.000
339	A	405	LEU	0	0.037	0.019	31.491	0.006	0.006	0.000	0.000	0.000	0.000
340	A	406	LEU	0	-0.045	-0.036	32.694	0.005	0.005	0.000	0.000	0.000	0.000
341	A	407	SER	0	0.027	-0.005	33.464	0.002	0.002	0.000	0.000	0.000	0.000
342	A	408	ILE	0	-0.014	-0.001	26.205	0.005	0.005	0.000	0.000	0.000	0.000
343	A	409	LYS	1	0.921	0.964	28.557	-0.091	-0.091	0.000	0.000	0.000	0.000
344	A	410	HIS	0	-0.012	0.007	29.469	0.006	0.006	0.000	0.000	0.000	0.000
345	A	411	ALA	0	0.028	0.017	27.713	0.002	0.002	0.000	0.000	0.000	0.000
346	A	412	TRP	0	-0.015	-0.019	19.826	0.009	0.009	0.000	0.000	0.000	0.000
347	A	413	LEU	0	-0.019	-0.003	25.568	0.006	0.006	0.000	0.000	0.000	0.000
348	A	414	GLY	0	0.012	0.016	27.626	-0.001	-0.001	0.000	0.000	0.000	0.000
349	A	415	LEU	0	0.001	0.011	20.087	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	416	ILE	0	-0.020	-0.013	21.867	0.001	0.001	0.000	0.000	0.000	0.000
351	A	417	GLN	0	-0.023	-0.030	24.495	-0.007	-0.007	0.000	0.000	0.000	0.000
352	A	418	ALA	0	0.011	0.016	24.982	-0.006	-0.006	0.000	0.000	0.000	0.000
353	A	419	TYR	0	-0.003	-0.037	17.281	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	420	LEU	0	-0.046	-0.014	23.159	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	421	VAL	0	-0.036	-0.007	25.850	-0.009	-0.009	0.000	0.000	0.000	0.000
356	A	422	GLU	-1	-0.783	-0.870	22.216	0.120	0.120	0.000	0.000	0.000	0.000
357	A	423	ALA	0	0.051	0.032	23.243	-0.008	-0.008	0.000	0.000	0.000	0.000
358	A	424	LYS	1	0.797	0.866	24.477	-0.093	-0.093	0.000	0.000	0.000	0.000
359	A	425	TRP	0	-0.006	-0.008	26.176	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	426	TYR	0	0.026	-0.016	21.863	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	427	HIS	0	-0.024	-0.008	25.628	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	428	SER	0	-0.105	-0.062	27.709	-0.007	-0.007	0.000	0.000	0.000	0.000
363	A	429	LYS	1	0.778	0.896	24.502	-0.049	-0.049	0.000	0.000	0.000	0.000
364	A	430	TYR	0	-0.103	-0.054	29.047	-0.007	-0.007	0.000	0.000	0.000	0.000
365	A	431	THR	0	0.002	-0.001	28.047	0.003	0.003	0.000	0.000	0.000	0.000
366	A	432	PRO	0	-0.044	0.004	27.922	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	433	LYS	1	0.868	0.908	30.028	-0.024	-0.024	0.000	0.000	0.000	0.000
368	A	434	LEU	0	0.049	0.020	27.242	0.005	0.005	0.000	0.000	0.000	0.000
369	A	435	GLU	-1	-0.860	-0.931	29.663	0.047	0.047	0.000	0.000	0.000	0.000
370	A	436	GLU	-1	-0.861	-0.919	31.444	0.049	0.049	0.000	0.000	0.000	0.000
371	A	437	TYR	0	-0.022	-0.041	21.691	0.008	0.008	0.000	0.000	0.000	0.000
372	A	438	LEU	0	-0.001	-0.005	25.901	0.010	0.010	0.000	0.000	0.000	0.000
373	A	439	GLU	-1	-0.877	-0.931	28.025	0.064	0.064	0.000	0.000	0.000	0.000
374	A	440	ASN	0	-0.047	-0.025	25.632	0.002	0.002	0.000	0.000	0.000	0.000
375	A	441	GLY	0	0.027	0.009	24.242	0.011	0.011	0.000	0.000	0.000	0.000
376	A	442	LEU	0	-0.035	-0.018	23.721	0.012	0.012	0.000	0.000	0.000	0.000
377	A	443	VAL	0	-0.015	-0.027	25.506	0.007	0.007	0.000	0.000	0.000	0.000
378	A	444	SER	0	-0.007	-0.028	21.965	0.017	0.017	0.000	0.000	0.000	0.000
379	A	445	ILE	0	-0.058	-0.001	18.027	0.021	0.021	0.000	0.000	0.000	0.000
380	A	446	THR	0	-0.026	-0.025	18.754	0.025	0.025	0.000	0.000	0.000	0.000
381	A	447	GLY	0	0.025	0.021	21.943	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	448	PRO	0	0.028	0.005	24.163	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	449	LEU	0	0.004	0.019	21.893	-0.005	-0.005	0.000	0.000	0.000	0.000
384	A	450	ILE	0	0.046	0.014	19.704	-0.002	-0.002	0.000	0.000	0.000	0.000
385	A	451	ILE	0	-0.003	0.021	23.707	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	452	THR	0	-0.019	-0.016	27.099	-0.010	-0.010	0.000	0.000	0.000	0.000
387	A	453	ILE	0	0.014	0.002	22.423	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	454	SER	0	-0.014	-0.014	25.020	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	455	TYR	0	-0.045	-0.040	26.685	-0.007	-0.007	0.000	0.000	0.000	0.000
390	A	456	LEU	0	-0.022	-0.022	29.491	-0.005	-0.005	0.000	0.000	0.000	0.000
391	A	457	SER	0	-0.051	-0.041	26.464	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	458	GLY	0	0.008	0.002	28.745	0.000	0.000	0.000	0.000	0.000	0.000
393	A	459	THR	0	-0.026	-0.010	29.828	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	460	ASN	0	-0.016	0.009	33.580	0.001	0.001	0.000	0.000	0.000	0.000
395	A	461	PRO	0	-0.046	-0.020	36.399	-0.003	-0.003	0.000	0.000	0.000	0.000
396	A	462	ILE	0	0.022	0.001	33.793	-0.001	-0.001	0.000	0.000	0.000	0.000
397	A	463	ILE	0	-0.027	-0.005	37.333	-0.004	-0.004	0.000	0.000	0.000	0.000
398	A	464	LYS	1	0.904	0.927	39.026	-0.052	-0.052	0.000	0.000	0.000	0.000
399	A	465	LYS	1	0.949	0.969	40.220	-0.043	-0.043	0.000	0.000	0.000	0.000
400	A	466	GLU	-1	-0.707	-0.799	36.353	0.061	0.061	0.000	0.000	0.000	0.000
401	A	467	LEU	0	0.014	0.004	33.716	0.002	0.002	0.000	0.000	0.000	0.000
402	A	468	GLU	-1	-0.819	-0.910	36.240	0.054	0.054	0.000	0.000	0.000	0.000
403	A	469	PHE	0	-0.010	-0.010	36.988	0.000	0.000	0.000	0.000	0.000	0.000
404	A	470	LEU	0	0.000	0.004	31.801	0.000	0.000	0.000	0.000	0.000	0.000
405	A	471	GLU	-1	-0.861	-0.919	33.836	0.082	0.082	0.000	0.000	0.000	0.000
406	A	472	SER	0	-0.132	-0.062	35.288	-0.002	-0.002	0.000	0.000	0.000	0.000
407	A	473	ASN	0	-0.060	-0.023	32.703	-0.005	-0.005	0.000	0.000	0.000	0.000
408	A	474	PRO	0	0.047	0.037	33.676	-0.004	-0.004	0.000	0.000	0.000	0.000
409	A	475	ASP	-1	-0.783	-0.877	34.103	0.048	0.048	0.000	0.000	0.000	0.000
410	A	476	ILE	0	-0.004	-0.004	32.125	0.001	0.001	0.000	0.000	0.000	0.000
411	A	477	VAL	0	0.037	0.018	28.983	0.003	0.003	0.000	0.000	0.000	0.000
412	A	478	HIS	0	0.025	0.033	29.338	0.004	0.004	0.000	0.000	0.000	0.000
413	A	479	TRP	0	0.051	-0.003	29.835	0.002	0.002	0.000	0.000	0.000	0.000
414	A	480	SER	0	-0.004	-0.013	27.284	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	481	SER	0	-0.043	-0.033	25.125	0.008	0.008	0.000	0.000	0.000	0.000
416	A	482	LYS	1	0.799	0.897	24.739	-0.047	-0.047	0.000	0.000	0.000	0.000
417	A	483	ILE	0	-0.009	0.006	24.433	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	484	PHE	0	0.020	0.005	17.843	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	485	ARG	1	0.837	0.917	18.429	-0.131	-0.131	0.000	0.000	0.000	0.000
420	A	486	LEU	0	-0.008	-0.010	21.049	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	487	GLN	0	0.014	-0.010	18.937	-0.016	-0.016	0.000	0.000	0.000	0.000
422	A	488	ASP	-1	-0.859	-0.934	15.425	0.164	0.164	0.000	0.000	0.000	0.000
423	A	489	ASP	-1	-0.669	-0.784	16.632	0.077	0.077	0.000	0.000	0.000	0.000
424	A	490	LEU	0	-0.041	-0.010	18.644	-0.018	-0.018	0.000	0.000	0.000	0.000
425	A	491	GLY	0	-0.021	-0.013	14.822	-0.024	-0.024	0.000	0.000	0.000	0.000
426	A	492	THR	0	-0.004	-0.004	14.224	-0.021	-0.021	0.000	0.000	0.000	0.000
427	A	493	SER	0	-0.026	-0.041	13.920	-0.018	-0.018	0.000	0.000	0.000	0.000
428	A	494	SER	0	0.026	-0.034	15.962	0.011	0.011	0.000	0.000	0.000	0.000
429	A	495	ASP	-1	-0.855	-0.901	16.053	-0.125	-0.125	0.000	0.000	0.000	0.000
430	A	496	GLU	-1	-0.816	-0.872	14.023	-0.031	-0.031	0.000	0.000	0.000	0.000
431	A	497	ILE	0	-0.073	-0.029	17.663	0.016	0.016	0.000	0.000	0.000	0.000
432	A	498	GLN	0	-0.079	-0.048	20.756	0.011	0.011	0.000	0.000	0.000	0.000
433	A	499	ARG	1	0.756	0.863	16.439	0.099	0.099	0.000	0.000	0.000	0.000
434	A	500	GLY	0	-0.001	-0.001	20.850	0.005	0.005	0.000	0.000	0.000	0.000
435	A	501	ASP	-1	-0.874	-0.891	20.470	0.043	0.043	0.000	0.000	0.000	0.000
436	A	502	VAL	0	0.052	0.022	18.449	0.003	0.003	0.000	0.000	0.000	0.000
437	A	503	PRO	0	-0.065	-0.021	21.010	-0.004	-0.004	0.000	0.000	0.000	0.000
438	A	504	LYS	1	0.944	0.969	16.515	-0.114	-0.114	0.000	0.000	0.000	0.000
439	A	505	SER	0	0.001	-0.033	22.482	-0.010	-0.010	0.000	0.000	0.000	0.000
440	A	506	ILE	0	-0.021	-0.008	20.384	-0.006	-0.006	0.000	0.000	0.000	0.000
441	A	507	GLN	0	0.100	0.043	20.317	-0.002	-0.002	0.000	0.000	0.000	0.000
442	A	508	CYS	0	0.001	0.008	25.400	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	509	TYR	0	-0.017	-0.029	27.448	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	510	MET	0	-0.042	-0.002	26.218	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	511	HIS	0	-0.026	-0.005	29.337	-0.004	-0.004	0.000	0.000	0.000	0.000
446	A	512	GLU	-1	-0.832	-0.887	31.212	0.024	0.024	0.000	0.000	0.000	0.000
447	A	513	THR	0	-0.070	-0.054	32.274	-0.002	-0.002	0.000	0.000	0.000	0.000
448	A	514	GLY	0	-0.040	-0.012	33.392	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	515	ALA	0	-0.045	-0.013	31.214	-0.004	-0.004	0.000	0.000	0.000	0.000
450	A	516	SER	0	0.045	0.009	29.402	0.001	0.001	0.000	0.000	0.000	0.000
451	A	517	GLU	-1	-0.680	-0.832	21.581	-0.050	-0.050	0.000	0.000	0.000	0.000
452	A	518	GLU	-1	-0.973	-0.983	25.698	-0.044	-0.044	0.000	0.000	0.000	0.000
453	A	519	VAL	0	0.001	-0.007	26.678	0.002	0.002	0.000	0.000	0.000	0.000
454	A	520	ALA	0	0.004	0.006	26.588	0.004	0.004	0.000	0.000	0.000	0.000
455	A	521	ARG	1	0.801	0.883	18.459	0.048	0.048	0.000	0.000	0.000	0.000
456	A	522	GLU	-1	-0.853	-0.908	25.149	-0.025	-0.025	0.000	0.000	0.000	0.000
457	A	523	HIS	0	0.017	0.017	27.975	0.005	0.005	0.000	0.000	0.000	0.000
458	A	524	ILE	0	0.024	0.013	24.124	0.004	0.004	0.000	0.000	0.000	0.000
459	A	525	LYS	1	0.883	0.918	22.867	0.036	0.036	0.000	0.000	0.000	0.000
460	A	526	ASP	-1	-0.822	-0.885	26.649	0.007	0.007	0.000	0.000	0.000	0.000
461	A	527	MET	0	-0.003	-0.004	28.888	0.004	0.004	0.000	0.000	0.000	0.000
462	A	528	MET	0	-0.025	0.022	22.990	0.007	0.007	0.000	0.000	0.000	0.000
463	A	529	ARG	1	0.795	0.868	28.183	0.001	0.001	0.000	0.000	0.000	0.000
464	A	530	GLN	0	-0.043	-0.029	30.617	0.002	0.002	0.000	0.000	0.000	0.000
465	A	531	MET	0	-0.030	-0.012	29.758	0.003	0.003	0.000	0.000	0.000	0.000
466	A	532	TRP	0	0.009	-0.024	26.171	0.003	0.003	0.000	0.000	0.000	0.000
467	A	533	LYS	1	0.802	0.900	31.540	-0.011	-0.011	0.000	0.000	0.000	0.000
468	A	534	LYS	1	0.825	0.903	34.576	-0.029	-0.029	0.000	0.000	0.000	0.000
469	A	535	VAL	0	0.017	0.009	30.411	0.001	0.001	0.000	0.000	0.000	0.000
470	A	536	ASN	0	-0.010	0.010	33.737	0.004	0.004	0.000	0.000	0.000	0.000
471	A	537	ALA	0	-0.018	-0.007	35.709	-0.001	-0.001	0.000	0.000	0.000	0.000
472	A	538	TYR	0	-0.052	-0.066	35.279	0.000	0.000	0.000	0.000	0.000	0.000
473	A	539	THR	0	-0.030	-0.018	34.344	0.002	0.002	0.000	0.000	0.000	0.000
474	A	540	ALA	0	-0.094	-0.047	36.598	0.000	0.000	0.000	0.000	0.000	0.000
475	A	541	ASP	-1	-0.876	-0.926	39.909	0.031	0.031	0.000	0.000	0.000	0.000
476	A	542	LYS	1	0.861	0.913	41.538	-0.025	-0.025	0.000	0.000	0.000	0.000
477	A	543	ASP	-1	-0.936	-0.952	43.577	0.029	0.029	0.000	0.000	0.000	0.000
478	A	544	SER	0	-0.036	0.003	39.193	0.003	0.003	0.000	0.000	0.000	0.000
479	A	545	PRO	0	-0.033	-0.040	39.852	0.000	0.000	0.000	0.000	0.000	0.000
480	A	546	LEU	0	-0.050	-0.003	33.818	0.002	0.002	0.000	0.000	0.000	0.000
481	A	547	THR	0	0.009	0.002	36.358	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	548	ARG	1	0.930	0.936	35.743	-0.031	-0.031	0.000	0.000	0.000	0.000
483	A	549	THR	0	0.016	0.010	33.057	0.000	0.000	0.000	0.000	0.000	0.000
484	A	550	THR	0	-0.036	-0.034	31.541	0.006	0.006	0.000	0.000	0.000	0.000
485	A	551	ALA	0	0.011	0.003	30.907	0.006	0.006	0.000	0.000	0.000	0.000
486	A	552	GLU	-1	-0.796	-0.887	29.342	0.054	0.054	0.000	0.000	0.000	0.000
487	A	553	PHE	0	0.003	0.017	26.702	0.005	0.005	0.000	0.000	0.000	0.000
488	A	554	LEU	0	-0.006	0.004	25.706	0.010	0.010	0.000	0.000	0.000	0.000
489	A	555	LEU	0	0.001	-0.005	25.907	0.005	0.005	0.000	0.000	0.000	0.000
490	A	556	ASN	0	0.011	0.012	23.846	-0.008	-0.008	0.000	0.000	0.000	0.000
491	A	557	LEU	0	0.002	0.021	20.115	0.007	0.007	0.000	0.000	0.000	0.000
492	A	558	VAL	0	-0.011	0.000	21.062	0.007	0.007	0.000	0.000	0.000	0.000
493	A	559	ARG	1	0.776	0.868	21.921	-0.053	-0.053	0.000	0.000	0.000	0.000
494	A	560	MET	0	-0.042	-0.004	15.162	-0.023	-0.023	0.000	0.000	0.000	0.000
495	A	561	SER	0	-0.038	-0.026	17.375	0.002	0.002	0.000	0.000	0.000	0.000
496	A	562	HIS	0	0.009	-0.015	17.810	-0.009	-0.009	0.000	0.000	0.000	0.000
497	A	563	PHE	0	-0.012	-0.013	15.550	-0.027	-0.027	0.000	0.000	0.000	0.000
498	A	564	MET	0	-0.034	-0.034	10.958	-0.035	-0.035	0.000	0.000	0.000	0.000
499	A	565	TYR	0	-0.045	-0.001	13.568	-0.017	-0.017	0.000	0.000	0.000	0.000
500	A	566	LEU	0	0.003	0.006	15.283	-0.030	-0.030	0.000	0.000	0.000	0.000
501	A	567	HIS	1	0.823	0.913	13.029	0.034	0.034	0.000	0.000	0.000	0.000
502	A	568	GLY	0	0.063	0.033	10.095	0.034	0.034	0.000	0.000	0.000	0.000
503	A	569	ASP	-1	-0.869	-0.926	6.813	0.448	0.448	0.000	0.000	0.000	0.000
504	A	570	GLY	0	0.019	0.021	8.280	-0.108	-0.108	0.000	0.000	0.000	0.000
505	A	571	HIS	0	0.021	-0.009	11.469	-0.032	-0.032	0.000	0.000	0.000	0.000
506	A	572	GLY	0	0.014	0.003	14.876	-0.010	-0.010	0.000	0.000	0.000	0.000
507	A	573	VAL	0	-0.062	0.000	10.994	-0.003	-0.003	0.000	0.000	0.000	0.000
508	A	574	GLN	0	-0.111	-0.052	14.324	-0.010	-0.010	0.000	0.000	0.000	0.000
509	A	575	ASN	0	-0.038	-0.032	13.398	0.040	0.040	0.000	0.000	0.000	0.000
510	A	576	GLN	0	0.019	0.001	8.902	0.000	0.000	0.000	0.000	0.000	0.000
511	A	577	GLU	-1	-0.842	-0.897	9.936	-0.293	-0.293	0.000	0.000	0.000	0.000
512	A	578	THR	0	-0.112	-0.075	9.652	-0.098	-0.098	0.000	0.000	0.000	0.000
513	A	579	ILE	0	-0.012	-0.003	11.174	0.031	0.031	0.000	0.000	0.000	0.000
514	A	580	ASP	-1	-0.788	-0.891	8.055	-0.353	-0.353	0.000	0.000	0.000	0.000
515	A	581	VAL	0	0.037	0.002	9.951	0.053	0.053	0.000	0.000	0.000	0.000
516	A	582	GLY	0	0.062	0.032	10.772	0.037	0.037	0.000	0.000	0.000	0.000
517	A	583	PHE	0	0.006	0.006	10.315	0.033	0.033	0.000	0.000	0.000	0.000
518	A	584	THR	0	-0.045	-0.025	11.935	0.029	0.029	0.000	0.000	0.000	0.000
519	A	585	LEU	0	-0.042	-0.026	14.727	0.014	0.014	0.000	0.000	0.000	0.000
520	A	586	LEU	0	0.016	0.025	12.819	0.010	0.010	0.000	0.000	0.000	0.000
521	A	587	PHE	0	0.015	0.003	11.302	0.008	0.008	0.000	0.000	0.000	0.000
522	A	588	GLN	0	-0.007	0.033	16.344	-0.030	-0.030	0.000	0.000	0.000	0.000
523	A	589	PRO	0	0.057	0.048	18.256	0.008	0.008	0.000	0.000	0.000	0.000
524	A	590	ILE	0	-0.019	-0.012	21.958	-0.016	-0.016	0.000	0.000	0.000	0.000
525	A	591	PRO	0	-0.007	0.002	24.175	0.007	0.007	0.000	0.000	0.000	0.000
526	A	592	LEU	0	-0.033	-0.017	26.896	0.009	0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:60:PRO)