FMO DATABASE

FMODB ID: R4J68

Calculation Name: 2ACV-A-Xray549

Preferred Name:

Target Type:

Ligand Name: uridine-5'-diphosphate

Ligand 3-letter code: UDP

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ACV

Chain ID: A

ChEMBL ID:

UniProt ID: Q5IFH7

Base Structure: X-ray

Registration Date: 2025-10-11

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	461
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8890711.735136
FMO2-HF: Nuclear repulsion	8710773.374065
FMO2-HF: Total energy	-179938.361071
FMO2-MP2: Total energy	-180463.472242

3D Structure Molmil

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:3:MET)

Summations of interaction energy for fragment #1(A:3:MET)

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.
-137.415	-132.772	1.088	-1.784	-3.947	-0.008

Interaction energy analysis for fragmet #1(A:3:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.863 / q_NPA : 0.922

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	5	ASP	-1	-0.821	-0.917	3.625	-55.260	-53.060	-0.004	-0.883	-1.313	-0.003
4	A	6	ILE	0	-0.071	-0.041	2.674	3.190	5.264	1.093	-0.827	-2.340	-0.005
5	A	7	ASN	0	-0.020	-0.013	4.242	6.671	7.040	-0.001	-0.074	-0.294	0.000
6	A	8	LYS	1	0.964	1.005	6.052	39.297	39.297	0.000	0.000	0.000	0.000
7	A	9	ASN	0	-0.036	-0.014	7.498	5.011	5.011	0.000	0.000	0.000	0.000
8	A	10	SER	0	0.033	0.025	9.757	0.008	0.008	0.000	0.000	0.000	0.000
9	A	11	GLU	-1	-0.910	-0.942	13.098	-17.078	-17.078	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.017	0.022	16.389	0.456	0.456	0.000	0.000	0.000	0.000
11	A	13	ILE	0	0.010	0.006	20.087	0.154	0.154	0.000	0.000	0.000	0.000
12	A	14	PHE	0	0.002	-0.002	22.971	0.462	0.462	0.000	0.000	0.000	0.000
13	A	15	ILE	0	0.012	0.001	26.045	0.180	0.180	0.000	0.000	0.000	0.000
14	A	16	PRO	0	0.038	0.026	29.287	0.273	0.273	0.000	0.000	0.000	0.000
15	A	17	ALA	0	0.037	0.015	32.081	0.126	0.126	0.000	0.000	0.000	0.000
16	A	18	PRO	0	-0.012	-0.020	35.784	-0.053	-0.053	0.000	0.000	0.000	0.000
17	A	19	GLY	0	0.056	0.027	37.642	0.158	0.158	0.000	0.000	0.000	0.000
18	A	20	ILE	0	-0.047	-0.013	38.002	-0.205	-0.205	0.000	0.000	0.000	0.000
19	A	21	GLY	0	0.025	0.012	38.655	0.229	0.229	0.000	0.000	0.000	0.000
20	A	22	HIS	1	0.794	0.883	36.124	8.387	8.387	0.000	0.000	0.000	0.000
21	A	23	LEU	0	0.063	0.025	32.799	-0.253	-0.253	0.000	0.000	0.000	0.000
22	A	24	ALA	0	-0.007	0.000	32.706	-0.275	-0.275	0.000	0.000	0.000	0.000
23	A	25	SER	0	0.060	0.025	32.601	-0.139	-0.139	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.062	0.035	30.005	-0.277	-0.277	0.000	0.000	0.000	0.000
25	A	27	LEU	0	0.022	-0.010	28.029	-0.466	-0.466	0.000	0.000	0.000	0.000
26	A	28	GLU	-1	-0.865	-0.909	28.115	-10.628	-10.628	0.000	0.000	0.000	0.000
27	A	29	PHE	0	0.016	0.007	25.346	-0.345	-0.345	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.036	0.012	24.103	-0.500	-0.500	0.000	0.000	0.000	0.000
29	A	31	LYS	1	0.783	0.877	23.054	10.218	10.218	0.000	0.000	0.000	0.000
30	A	32	LEU	0	-0.042	-0.011	23.758	-0.393	-0.393	0.000	0.000	0.000	0.000
31	A	33	LEU	0	0.036	0.002	20.897	-0.394	-0.394	0.000	0.000	0.000	0.000
32	A	34	THR	0	-0.021	-0.014	18.686	-0.546	-0.546	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.080	-0.049	19.118	-0.835	-0.835	0.000	0.000	0.000	0.000
34	A	36	HIS	0	-0.018	-0.008	20.354	-0.608	-0.608	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.799	-0.896	13.935	-23.065	-23.065	0.000	0.000	0.000	0.000
36	A	38	LYS	1	0.872	0.949	13.571	17.165	17.165	0.000	0.000	0.000	0.000
37	A	39	ASN	0	-0.079	-0.042	9.729	-2.760	-2.760	0.000	0.000	0.000	0.000
38	A	40	LEU	0	0.049	0.049	12.031	-0.670	-0.670	0.000	0.000	0.000	0.000
39	A	41	TYR	0	-0.033	-0.011	11.837	1.219	1.219	0.000	0.000	0.000	0.000
40	A	42	ILE	0	-0.013	0.002	16.681	0.398	0.398	0.000	0.000	0.000	0.000
41	A	43	THR	0	-0.010	-0.015	20.055	0.247	0.247	0.000	0.000	0.000	0.000
42	A	44	VAL	0	-0.030	-0.023	22.371	0.337	0.337	0.000	0.000	0.000	0.000
43	A	45	PHE	0	0.033	0.002	24.824	0.166	0.166	0.000	0.000	0.000	0.000
44	A	46	CYS	0	-0.054	-0.023	28.657	0.319	0.319	0.000	0.000	0.000	0.000
45	A	47	ILE	0	0.045	0.023	31.681	0.129	0.129	0.000	0.000	0.000	0.000
46	A	48	LYS	1	0.820	0.911	34.930	7.856	7.856	0.000	0.000	0.000	0.000
47	A	49	PHE	0	0.048	0.014	38.064	0.077	0.077	0.000	0.000	0.000	0.000
48	A	50	PRO	0	0.032	0.013	40.986	0.062	0.062	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.002	-0.002	44.492	0.082	0.082	0.000	0.000	0.000	0.000
50	A	52	MET	0	-0.043	-0.009	41.899	0.036	0.036	0.000	0.000	0.000	0.000
51	A	53	PRO	0	-0.031	-0.026	42.117	-0.123	-0.123	0.000	0.000	0.000	0.000
52	A	54	PHE	0	-0.013	-0.019	38.173	-0.085	-0.085	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.098	0.060	36.330	-0.224	-0.224	0.000	0.000	0.000	0.000
54	A	56	ASP	0	-0.024	-0.088	32.532	-0.078	-0.078	0.000	0.000	0.000	0.000
55	A	57	SER	0	-0.043	-0.009	33.331	-0.237	-0.237	0.000	0.000	0.000	0.000
56	A	58	TYR	0	0.042	0.021	35.000	-0.110	-0.110	0.000	0.000	0.000	0.000
57	A	59	ILE	0	0.054	0.023	29.883	-0.102	-0.102	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.948	0.972	29.618	9.922	9.922	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.049	-0.032	30.813	-0.158	-0.158	0.000	0.000	0.000	0.000
60	A	62	VAL	0	-0.013	-0.009	31.010	-0.073	-0.073	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.027	-0.004	25.605	-0.182	-0.182	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.016	-0.004	27.732	-0.278	-0.278	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.058	-0.025	25.316	-0.262	-0.262	0.000	0.000	0.000	0.000
64	A	66	GLN	0	0.063	0.018	22.596	-0.533	-0.533	0.000	0.000	0.000	0.000
65	A	67	PRO	0	-0.029	-0.013	18.324	-0.171	-0.171	0.000	0.000	0.000	0.000
66	A	68	GLN	0	-0.052	-0.031	15.812	-0.315	-0.315	0.000	0.000	0.000	0.000
67	A	69	ILE	0	-0.024	-0.010	18.176	-0.074	-0.074	0.000	0.000	0.000	0.000
68	A	70	GLN	0	-0.034	-0.003	20.243	0.675	0.675	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.058	-0.042	22.838	0.231	0.231	0.000	0.000	0.000	0.000
70	A	72	ILE	0	0.012	0.003	23.483	-0.061	-0.061	0.000	0.000	0.000	0.000
71	A	73	ASP	-1	-0.847	-0.869	27.642	-9.690	-9.690	0.000	0.000	0.000	0.000
72	A	74	LEU	0	-0.014	-0.006	30.564	-0.102	-0.102	0.000	0.000	0.000	0.000
73	A	75	PRO	0	-0.041	-0.025	32.773	0.235	0.235	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.868	-0.916	35.894	-7.716	-7.716	0.000	0.000	0.000	0.000
75	A	77	VAL	0	-0.032	-0.016	38.349	0.002	0.002	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.929	-0.966	41.158	-6.897	-6.897	0.000	0.000	0.000	0.000
77	A	79	PRO	0	-0.041	-0.008	44.332	-0.085	-0.085	0.000	0.000	0.000	0.000
78	A	80	PRO	0	0.012	0.005	44.373	0.129	0.129	0.000	0.000	0.000	0.000
79	A	81	PRO	0	0.023	0.004	47.283	0.056	0.056	0.000	0.000	0.000	0.000
80	A	82	GLN	0	0.018	0.009	51.073	-0.093	-0.093	0.000	0.000	0.000	0.000
81	A	83	GLU	-1	-0.891	-0.959	52.653	-5.850	-5.850	0.000	0.000	0.000	0.000
82	A	84	LEU	0	-0.013	-0.014	48.839	0.057	0.057	0.000	0.000	0.000	0.000
83	A	85	LEU	0	-0.020	-0.007	49.297	-0.068	-0.068	0.000	0.000	0.000	0.000
84	A	86	LYS	1	0.775	0.898	51.930	5.831	5.831	0.000	0.000	0.000	0.000
85	A	87	SER	0	-0.007	-0.012	49.749	0.004	0.004	0.000	0.000	0.000	0.000
86	A	88	PRO	0	0.022	0.017	48.246	-0.107	-0.107	0.000	0.000	0.000	0.000
87	A	89	GLU	-1	-0.848	-0.937	45.077	-6.944	-6.944	0.000	0.000	0.000	0.000
88	A	90	PHE	0	0.018	0.009	44.532	-0.170	-0.170	0.000	0.000	0.000	0.000
89	A	91	TYR	0	-0.034	0.006	45.655	-0.157	-0.157	0.000	0.000	0.000	0.000
90	A	92	ILE	0	-0.034	-0.022	40.644	-0.131	-0.131	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.030	0.027	40.835	-0.161	-0.161	0.000	0.000	0.000	0.000
92	A	94	THR	0	0.001	-0.019	40.980	-0.115	-0.115	0.000	0.000	0.000	0.000
93	A	95	PHE	0	-0.015	-0.010	39.265	-0.082	-0.082	0.000	0.000	0.000	0.000
94	A	96	LEU	0	0.005	0.008	36.164	-0.159	-0.159	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.894	-0.963	36.972	-8.175	-8.175	0.000	0.000	0.000	0.000
96	A	98	SER	0	-0.086	-0.051	38.286	-0.092	-0.092	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.026	0.005	35.026	-0.093	-0.093	0.000	0.000	0.000	0.000
98	A	100	ILE	0	0.039	0.034	33.708	-0.345	-0.345	0.000	0.000	0.000	0.000
99	A	101	PRO	0	-0.030	-0.025	32.801	-0.339	-0.339	0.000	0.000	0.000	0.000
100	A	102	HIS	0	0.038	0.020	32.587	-0.425	-0.425	0.000	0.000	0.000	0.000
101	A	103	VAL	0	0.035	0.025	28.897	-0.409	-0.409	0.000	0.000	0.000	0.000
102	A	104	LYS	1	0.933	0.978	28.322	9.815	9.815	0.000	0.000	0.000	0.000
103	A	105	ALA	0	-0.038	-0.024	27.727	-0.409	-0.409	0.000	0.000	0.000	0.000
104	A	106	THR	0	-0.006	-0.010	26.283	-0.346	-0.346	0.000	0.000	0.000	0.000
105	A	107	ILE	0	0.030	0.011	22.825	-0.516	-0.516	0.000	0.000	0.000	0.000
106	A	108	LYS	1	0.912	0.954	22.913	11.517	11.517	0.000	0.000	0.000	0.000
107	A	109	THR	0	-0.085	-0.048	22.846	-0.207	-0.207	0.000	0.000	0.000	0.000
108	A	110	ILE	0	-0.014	-0.009	20.443	-0.266	-0.266	0.000	0.000	0.000	0.000
109	A	111	LEU	0	-0.028	0.017	18.830	-0.870	-0.870	0.000	0.000	0.000	0.000
110	A	112	SER	0	0.012	-0.006	14.083	-1.218	-1.218	0.000	0.000	0.000	0.000
111	A	113	ASN	0	-0.027	-0.031	12.184	0.132	0.132	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.932	0.973	10.776	23.800	23.800	0.000	0.000	0.000	0.000
113	A	115	VAL	0	-0.019	0.002	13.006	0.133	0.133	0.000	0.000	0.000	0.000
114	A	116	VAL	0	0.043	0.027	14.671	0.381	0.381	0.000	0.000	0.000	0.000
115	A	117	GLY	0	0.021	0.000	17.454	0.637	0.637	0.000	0.000	0.000	0.000
116	A	118	LEU	0	-0.058	-0.018	21.170	-0.199	-0.199	0.000	0.000	0.000	0.000
117	A	119	VAL	0	0.018	0.005	23.823	0.129	0.129	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.012	0.002	26.429	0.126	0.126	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.748	-0.874	30.051	-8.796	-8.796	0.000	0.000	0.000	0.000
120	A	122	PHE	0	0.028	0.013	33.363	0.028	0.028	0.000	0.000	0.000	0.000
121	A	123	PHE	0	-0.009	-0.025	36.325	0.133	0.133	0.000	0.000	0.000	0.000
122	A	124	CYS	0	-0.069	-0.032	32.669	0.191	0.191	0.000	0.000	0.000	0.000
123	A	125	VAL	0	0.014	0.020	33.039	-0.237	-0.237	0.000	0.000	0.000	0.000
124	A	126	SER	0	0.036	0.027	33.825	-0.171	-0.171	0.000	0.000	0.000	0.000
125	A	127	MET	0	-0.039	-0.019	30.229	-0.144	-0.144	0.000	0.000	0.000	0.000
126	A	128	ILE	0	0.006	0.013	29.491	-0.414	-0.414	0.000	0.000	0.000	0.000
127	A	129	ASP	-1	-0.812	-0.873	29.224	-9.575	-9.575	0.000	0.000	0.000	0.000
128	A	130	VAL	0	-0.006	-0.010	28.279	-0.164	-0.164	0.000	0.000	0.000	0.000
129	A	131	GLY	0	0.014	0.005	25.598	-0.365	-0.365	0.000	0.000	0.000	0.000
130	A	132	ASN	0	0.005	-0.002	25.132	-0.734	-0.734	0.000	0.000	0.000	0.000
131	A	133	GLU	-1	-0.940	-0.973	26.564	-10.373	-10.373	0.000	0.000	0.000	0.000
132	A	134	PHE	0	-0.110	-0.058	22.343	-0.126	-0.126	0.000	0.000	0.000	0.000
133	A	135	GLY	0	-0.017	-0.001	21.682	-0.681	-0.681	0.000	0.000	0.000	0.000
134	A	136	ILE	0	-0.056	-0.008	20.222	-0.464	-0.464	0.000	0.000	0.000	0.000
135	A	137	PRO	0	0.025	0.025	20.830	0.701	0.701	0.000	0.000	0.000	0.000
136	A	138	SER	0	0.040	0.002	23.694	-0.229	-0.229	0.000	0.000	0.000	0.000
137	A	139	TYR	0	-0.024	-0.030	22.127	0.090	0.090	0.000	0.000	0.000	0.000
138	A	140	LEU	0	-0.009	0.015	27.360	0.089	0.089	0.000	0.000	0.000	0.000
139	A	141	PHE	0	-0.026	-0.012	29.474	-0.107	-0.107	0.000	0.000	0.000	0.000
140	A	142	LEU	0	-0.008	-0.006	31.365	0.260	0.260	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.059	-0.039	34.637	-0.042	-0.042	0.000	0.000	0.000	0.000
142	A	144	SER	0	-0.028	-0.041	36.704	0.166	0.166	0.000	0.000	0.000	0.000
143	A	145	ASN	0	0.003	-0.009	38.243	-0.167	-0.167	0.000	0.000	0.000	0.000
144	A	146	VAL	0	0.062	0.002	37.776	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	147	GLY	0	0.048	0.052	40.307	0.092	0.092	0.000	0.000	0.000	0.000
146	A	148	PHE	0	0.001	-0.009	40.630	0.139	0.139	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.004	0.004	36.391	0.031	0.031	0.000	0.000	0.000	0.000
148	A	150	SER	0	0.011	-0.009	40.284	0.004	0.004	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.016	-0.004	43.145	0.102	0.102	0.000	0.000	0.000	0.000
150	A	152	MET	0	-0.038	0.007	40.856	0.081	0.081	0.000	0.000	0.000	0.000
151	A	153	LEU	0	0.031	0.013	37.660	0.043	0.043	0.000	0.000	0.000	0.000
152	A	154	SER	0	-0.055	-0.028	41.809	0.109	0.109	0.000	0.000	0.000	0.000
153	A	155	LEU	0	0.009	-0.014	44.524	0.173	0.173	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.845	0.923	41.653	7.589	7.589	0.000	0.000	0.000	0.000
155	A	157	ASN	0	-0.083	-0.038	45.024	0.028	0.028	0.000	0.000	0.000	0.000
156	A	158	ARG	1	0.840	0.930	48.474	6.313	6.313	0.000	0.000	0.000	0.000
157	A	159	GLN	0	-0.013	-0.008	49.054	-0.193	-0.193	0.000	0.000	0.000	0.000
158	A	160	ILE	0	-0.005	0.016	46.679	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.891	-0.965	50.029	-6.082	-6.082	0.000	0.000	0.000	0.000
160	A	162	GLU	-1	-0.879	-0.918	53.005	-5.843	-5.843	0.000	0.000	0.000	0.000
161	A	163	VAL	0	-0.030	-0.001	53.453	-0.091	-0.091	0.000	0.000	0.000	0.000
162	A	164	PHE	0	0.004	-0.007	49.957	0.066	0.066	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.857	-0.947	55.288	-5.195	-5.195	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.911	-0.968	59.046	-5.446	-5.446	0.000	0.000	0.000	0.000
165	A	167	SER	0	-0.033	-0.006	60.216	0.087	0.087	0.000	0.000	0.000	0.000
166	A	168	ASP	-1	-0.903	-0.945	63.763	-4.932	-4.932	0.000	0.000	0.000	0.000
167	A	169	ARG	1	0.849	0.908	57.679	5.404	5.404	0.000	0.000	0.000	0.000
168	A	170	ASP	-1	-0.922	-0.972	60.465	-5.183	-5.183	0.000	0.000	0.000	0.000
169	A	171	HIS	0	-0.086	-0.029	63.119	-0.033	-0.033	0.000	0.000	0.000	0.000
170	A	172	GLN	0	0.033	0.027	58.406	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.032	-0.013	57.987	-0.090	-0.090	0.000	0.000	0.000	0.000
172	A	174	LEU	0	-0.004	-0.001	53.641	0.002	0.002	0.000	0.000	0.000	0.000
173	A	175	ASN	0	0.018	0.008	52.957	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	176	ILE	0	0.011	0.007	46.721	-0.024	-0.024	0.000	0.000	0.000	0.000
175	A	177	PRO	0	0.006	0.003	45.356	-0.013	-0.013	0.000	0.000	0.000	0.000
176	A	178	GLY	0	0.095	0.055	43.958	-0.125	-0.125	0.000	0.000	0.000	0.000
177	A	179	ILE	0	-0.060	-0.028	44.682	-0.060	-0.060	0.000	0.000	0.000	0.000
178	A	180	SER	0	0.009	0.003	47.632	0.049	0.049	0.000	0.000	0.000	0.000
179	A	181	ASN	0	-0.063	-0.024	50.028	0.069	0.069	0.000	0.000	0.000	0.000
180	A	182	GLN	0	-0.007	-0.013	52.331	0.009	0.009	0.000	0.000	0.000	0.000
181	A	183	VAL	0	0.004	0.001	51.389	0.041	0.041	0.000	0.000	0.000	0.000
182	A	184	PRO	0	0.005	0.003	54.106	0.047	0.047	0.000	0.000	0.000	0.000
183	A	185	SER	0	0.040	0.030	55.579	-0.131	-0.131	0.000	0.000	0.000	0.000
184	A	186	ASN	0	0.041	0.022	56.049	-0.164	-0.164	0.000	0.000	0.000	0.000
185	A	187	VAL	0	-0.022	-0.015	53.204	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	188	LEU	0	0.006	0.006	50.801	-0.167	-0.167	0.000	0.000	0.000	0.000
187	A	189	PRO	0	0.014	-0.007	47.753	0.076	0.076	0.000	0.000	0.000	0.000
188	A	190	ASP	-1	-0.817	-0.908	50.627	-5.927	-5.927	0.000	0.000	0.000	0.000
189	A	191	ALA	0	-0.037	-0.018	48.419	0.088	0.088	0.000	0.000	0.000	0.000
190	A	192	CYS	0	-0.047	-0.009	50.080	-0.037	-0.037	0.000	0.000	0.000	0.000
191	A	193	PHE	0	0.047	0.024	51.578	0.046	0.046	0.000	0.000	0.000	0.000
192	A	194	ASN	0	-0.048	-0.019	51.959	0.075	0.075	0.000	0.000	0.000	0.000
193	A	195	LYS	1	0.995	0.981	52.916	5.360	5.360	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.883	-0.916	54.508	-5.651	-5.651	0.000	0.000	0.000	0.000
195	A	197	GLY	0	0.075	0.026	50.480	-0.047	-0.047	0.000	0.000	0.000	0.000
196	A	198	GLY	0	-0.029	-0.014	48.558	-0.150	-0.150	0.000	0.000	0.000	0.000
197	A	199	TYR	0	-0.008	0.007	47.893	-0.180	-0.180	0.000	0.000	0.000	0.000
198	A	200	ILE	0	0.029	0.003	47.189	-0.132	-0.132	0.000	0.000	0.000	0.000
199	A	201	ALA	0	-0.017	-0.003	44.560	-0.147	-0.147	0.000	0.000	0.000	0.000
200	A	202	TYR	0	0.031	-0.016	43.393	-0.181	-0.181	0.000	0.000	0.000	0.000
201	A	203	TYR	0	-0.023	-0.013	43.244	-0.204	-0.204	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.971	0.984	41.797	6.960	6.960	0.000	0.000	0.000	0.000
203	A	205	LEU	0	-0.053	-0.012	38.439	-0.198	-0.198	0.000	0.000	0.000	0.000
204	A	206	ALA	0	0.017	-0.007	38.369	-0.235	-0.235	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.995	-0.994	39.387	-7.595	-7.595	0.000	0.000	0.000	0.000
206	A	208	ARG	1	0.754	0.829	34.069	8.810	8.810	0.000	0.000	0.000	0.000
207	A	209	PHE	0	-0.001	-0.003	34.575	-0.284	-0.284	0.000	0.000	0.000	0.000
208	A	210	ARG	1	0.775	0.866	33.782	7.785	7.785	0.000	0.000	0.000	0.000
209	A	211	ASP	-1	-0.846	-0.891	32.305	-9.115	-9.115	0.000	0.000	0.000	0.000
210	A	212	THR	0	-0.086	-0.048	29.202	-0.374	-0.374	0.000	0.000	0.000	0.000
211	A	213	LYS	1	0.870	0.932	20.344	14.903	14.903	0.000	0.000	0.000	0.000
212	A	214	GLY	0	0.028	0.006	26.929	-0.126	-0.126	0.000	0.000	0.000	0.000
213	A	215	ILE	0	-0.026	-0.009	28.515	0.005	0.005	0.000	0.000	0.000	0.000
214	A	216	ILE	0	0.009	0.011	26.133	0.076	0.076	0.000	0.000	0.000	0.000
215	A	217	VAL	0	0.017	0.005	30.557	0.250	0.250	0.000	0.000	0.000	0.000
216	A	218	ASN	0	0.034	0.022	33.509	-0.230	-0.230	0.000	0.000	0.000	0.000
217	A	219	THR	0	-0.018	-0.049	34.917	0.328	0.328	0.000	0.000	0.000	0.000
218	A	220	PHE	0	0.028	0.012	34.965	-0.304	-0.304	0.000	0.000	0.000	0.000
219	A	221	SER	0	0.012	-0.012	35.717	0.245	0.245	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.889	-0.966	37.542	-8.040	-8.040	0.000	0.000	0.000	0.000
221	A	223	LEU	0	-0.083	-0.021	40.296	0.231	0.231	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.710	-0.830	39.640	-7.728	-7.728	0.000	0.000	0.000	0.000
223	A	225	GLN	0	-0.019	0.004	36.192	-0.212	-0.212	0.000	0.000	0.000	0.000
224	A	226	SER	0	0.029	0.012	39.817	-0.078	-0.078	0.000	0.000	0.000	0.000
225	A	227	SER	0	-0.016	-0.013	41.743	0.100	0.100	0.000	0.000	0.000	0.000
226	A	228	ILE	0	-0.035	-0.024	35.463	-0.038	-0.038	0.000	0.000	0.000	0.000
227	A	229	ASP	-1	-0.842	-0.913	38.672	-8.240	-8.240	0.000	0.000	0.000	0.000
228	A	230	ALA	0	0.013	0.002	40.074	0.026	0.026	0.000	0.000	0.000	0.000
229	A	231	LEU	0	-0.047	-0.018	39.404	0.110	0.110	0.000	0.000	0.000	0.000
230	A	232	TYR	0	-0.008	-0.007	33.239	-0.120	-0.120	0.000	0.000	0.000	0.000
231	A	233	ASP	-1	-0.943	-0.959	38.881	-7.573	-7.573	0.000	0.000	0.000	0.000
232	A	234	HIS	0	-0.087	-0.045	41.895	0.154	0.154	0.000	0.000	0.000	0.000
233	A	235	ASP	-1	-0.767	-0.891	40.575	-7.758	-7.758	0.000	0.000	0.000	0.000
234	A	236	GLU	-1	-0.869	-0.931	36.777	-8.004	-8.004	0.000	0.000	0.000	0.000
235	A	237	LYS	1	0.849	0.939	35.635	8.033	8.033	0.000	0.000	0.000	0.000
236	A	238	ILE	0	-0.049	-0.022	35.369	-0.143	-0.143	0.000	0.000	0.000	0.000
237	A	239	PRO	0	0.004	0.019	30.389	-0.073	-0.073	0.000	0.000	0.000	0.000
238	A	240	PRO	0	-0.004	-0.011	27.871	0.211	0.211	0.000	0.000	0.000	0.000
239	A	241	ILE	0	0.022	0.012	30.359	-0.174	-0.174	0.000	0.000	0.000	0.000
240	A	242	TYR	0	-0.014	-0.007	25.599	-0.051	-0.051	0.000	0.000	0.000	0.000
241	A	243	ALA	0	0.004	0.006	30.504	0.043	0.043	0.000	0.000	0.000	0.000
242	A	244	VAL	0	0.014	-0.002	27.988	-0.237	-0.237	0.000	0.000	0.000	0.000
243	A	245	GLY	0	0.003	0.019	30.986	-0.140	-0.140	0.000	0.000	0.000	0.000
244	A	246	PRO	0	-0.024	-0.012	33.821	-0.019	-0.019	0.000	0.000	0.000	0.000
245	A	247	LEU	0	-0.021	-0.001	29.601	-0.159	-0.159	0.000	0.000	0.000	0.000
246	A	248	LEU	0	-0.010	-0.023	33.480	0.247	0.247	0.000	0.000	0.000	0.000
247	A	249	ASP	-1	-0.722	-0.846	34.523	-9.059	-9.059	0.000	0.000	0.000	0.000
248	A	250	LEU	0	-0.039	-0.027	35.387	0.283	0.283	0.000	0.000	0.000	0.000
249	A	251	LYS	1	0.854	0.937	35.160	9.025	9.025	0.000	0.000	0.000	0.000
250	A	252	GLY	0	0.027	0.023	37.727	0.263	0.263	0.000	0.000	0.000	0.000
251	A	253	GLN	0	-0.023	-0.018	35.012	-0.117	-0.117	0.000	0.000	0.000	0.000
252	A	254	PRO	0	0.009	0.000	38.930	0.213	0.213	0.000	0.000	0.000	0.000
253	A	255	ASN	0	0.014	0.009	41.348	-0.024	-0.024	0.000	0.000	0.000	0.000
254	A	256	PRO	0	0.009	-0.008	43.650	0.127	0.127	0.000	0.000	0.000	0.000
255	A	257	LYS	1	0.904	0.957	46.800	6.690	6.690	0.000	0.000	0.000	0.000
256	A	258	LEU	0	-0.050	-0.017	46.833	0.126	0.126	0.000	0.000	0.000	0.000
257	A	259	ASP	-1	-0.825	-0.898	47.323	-6.376	-6.376	0.000	0.000	0.000	0.000
258	A	260	GLN	0	-0.020	-0.030	45.209	-0.109	-0.109	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.018	0.013	48.350	0.021	0.021	0.000	0.000	0.000	0.000
260	A	262	GLN	0	-0.003	-0.011	51.709	0.001	0.001	0.000	0.000	0.000	0.000
261	A	263	HIS	1	0.805	0.856	44.651	7.052	7.052	0.000	0.000	0.000	0.000
262	A	264	ASP	-1	-0.816	-0.896	48.178	-6.702	-6.702	0.000	0.000	0.000	0.000
263	A	265	LEU	0	-0.052	-0.014	50.654	0.075	0.075	0.000	0.000	0.000	0.000
264	A	266	ILE	0	0.013	-0.008	50.672	0.068	0.068	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.037	-0.010	46.712	0.055	0.055	0.000	0.000	0.000	0.000
266	A	268	LYS	1	0.980	0.985	51.309	6.057	6.057	0.000	0.000	0.000	0.000
267	A	269	TRP	0	-0.034	-0.013	54.198	0.031	0.031	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.001	-0.010	51.384	0.083	0.083	0.000	0.000	0.000	0.000
269	A	271	ASP	-1	-0.885	-0.932	52.210	-6.199	-6.199	0.000	0.000	0.000	0.000
270	A	272	GLU	-1	-0.981	-0.972	54.949	-5.381	-5.381	0.000	0.000	0.000	0.000
271	A	273	GLN	0	-0.087	-0.043	57.417	0.211	0.211	0.000	0.000	0.000	0.000
272	A	274	PRO	0	-0.022	-0.014	57.598	-0.070	-0.070	0.000	0.000	0.000	0.000
273	A	275	ASP	-1	-0.796	-0.887	54.923	-5.972	-5.972	0.000	0.000	0.000	0.000
274	A	276	LYS	1	0.879	0.927	51.392	6.280	6.280	0.000	0.000	0.000	0.000
275	A	277	SER	0	-0.024	-0.017	56.429	0.083	0.083	0.000	0.000	0.000	0.000
276	A	278	VAL	0	-0.013	-0.004	55.909	0.102	0.102	0.000	0.000	0.000	0.000
277	A	279	VAL	0	0.025	0.015	56.041	-0.103	-0.103	0.000	0.000	0.000	0.000
278	A	280	PHE	0	0.012	-0.005	48.744	0.017	0.017	0.000	0.000	0.000	0.000
279	A	281	LEU	0	-0.010	-0.003	53.942	0.028	0.028	0.000	0.000	0.000	0.000
280	A	282	CYS	0	-0.026	-0.015	48.254	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	283	PHE	0	0.038	0.001	51.261	-0.025	-0.025	0.000	0.000	0.000	0.000
282	A	284	GLY	0	0.048	0.045	47.047	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	285	SER	0	-0.038	-0.034	43.278	0.120	0.120	0.000	0.000	0.000	0.000
284	A	286	MET	0	-0.014	0.000	46.208	-0.063	-0.063	0.000	0.000	0.000	0.000
285	A	287	GLY	0	0.004	0.005	48.350	0.061	0.061	0.000	0.000	0.000	0.000
286	A	288	VAL	0	-0.031	0.002	50.919	0.139	0.139	0.000	0.000	0.000	0.000
287	A	289	SER	0	-0.012	0.003	53.828	-0.045	-0.045	0.000	0.000	0.000	0.000
288	A	290	PHE	0	0.029	0.014	56.525	0.031	0.031	0.000	0.000	0.000	0.000
289	A	291	GLY	0	0.034	0.020	59.245	0.014	0.014	0.000	0.000	0.000	0.000
290	A	292	PRO	0	0.015	-0.024	62.474	0.017	0.017	0.000	0.000	0.000	0.000
291	A	293	SER	0	0.028	-0.002	65.181	0.011	0.011	0.000	0.000	0.000	0.000
292	A	294	GLN	0	0.044	0.036	61.614	0.013	0.013	0.000	0.000	0.000	0.000
293	A	295	ILE	0	-0.006	0.002	59.775	-0.031	-0.031	0.000	0.000	0.000	0.000
294	A	296	ARG	1	0.899	0.944	63.411	4.710	4.710	0.000	0.000	0.000	0.000
295	A	297	GLU	-1	-0.821	-0.902	65.763	-4.666	-4.666	0.000	0.000	0.000	0.000
296	A	298	ILE	0	-0.007	-0.002	59.744	0.004	0.004	0.000	0.000	0.000	0.000
297	A	299	ALA	0	-0.028	-0.015	63.647	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	300	LEU	0	-0.013	-0.003	65.256	0.026	0.026	0.000	0.000	0.000	0.000
299	A	301	GLY	0	0.071	0.035	66.203	0.038	0.038	0.000	0.000	0.000	0.000
300	A	302	LEU	0	-0.034	-0.019	60.507	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	303	LYS	1	0.860	0.954	64.677	4.575	4.575	0.000	0.000	0.000	0.000
302	A	304	HIS	0	0.007	-0.001	67.877	0.016	0.016	0.000	0.000	0.000	0.000
303	A	305	SER	0	-0.039	-0.020	65.055	0.004	0.004	0.000	0.000	0.000	0.000
304	A	306	GLY	0	-0.021	-0.004	67.117	0.003	0.003	0.000	0.000	0.000	0.000
305	A	307	VAL	0	0.012	0.010	61.670	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	308	ARG	1	0.940	0.980	60.402	5.235	5.235	0.000	0.000	0.000	0.000
307	A	309	PHE	0	0.001	-0.010	58.418	-0.065	-0.065	0.000	0.000	0.000	0.000
308	A	310	LEU	0	0.027	0.030	51.925	0.021	0.021	0.000	0.000	0.000	0.000
309	A	311	TRP	0	-0.002	-0.015	55.096	-0.046	-0.046	0.000	0.000	0.000	0.000
310	A	312	SER	0	0.012	-0.004	50.534	0.050	0.050	0.000	0.000	0.000	0.000
311	A	313	ASN	0	-0.023	-0.032	53.513	0.078	0.078	0.000	0.000	0.000	0.000
312	A	314	SER	0	-0.011	-0.023	53.951	0.037	0.037	0.000	0.000	0.000	0.000
313	A	315	ALA	0	0.009	0.024	55.889	0.047	0.047	0.000	0.000	0.000	0.000
314	A	316	GLU	-1	-0.824	-0.913	59.706	-5.095	-5.095	0.000	0.000	0.000	0.000
315	A	317	LYS	1	0.986	0.974	59.349	5.432	5.432	0.000	0.000	0.000	0.000
316	A	318	LYS	1	0.859	0.923	64.607	5.004	5.004	0.000	0.000	0.000	0.000
317	A	319	VAL	0	-0.050	-0.006	63.898	0.069	0.069	0.000	0.000	0.000	0.000
318	A	320	PHE	0	-0.022	-0.003	60.893	0.045	0.045	0.000	0.000	0.000	0.000
319	A	321	PRO	0	0.010	0.010	66.971	0.052	0.052	0.000	0.000	0.000	0.000
320	A	322	GLU	-1	-0.895	-0.947	70.198	-4.321	-4.321	0.000	0.000	0.000	0.000
321	A	323	GLY	0	0.045	0.021	72.464	0.014	0.014	0.000	0.000	0.000	0.000
322	A	324	PHE	0	-0.063	-0.029	63.714	-0.030	-0.030	0.000	0.000	0.000	0.000
323	A	325	LEU	0	-0.004	-0.022	63.719	-0.048	-0.048	0.000	0.000	0.000	0.000
324	A	326	GLU	-1	-0.918	-0.945	66.706	-4.471	-4.471	0.000	0.000	0.000	0.000
325	A	327	TRP	0	0.058	0.011	66.143	-0.042	-0.042	0.000	0.000	0.000	0.000
326	A	328	MET	0	-0.054	-0.020	61.580	-0.050	-0.050	0.000	0.000	0.000	0.000
327	A	329	GLU	-1	-0.996	-0.999	64.829	-4.915	-4.915	0.000	0.000	0.000	0.000
328	A	330	LEU	0	-0.042	-0.010	65.773	0.001	0.001	0.000	0.000	0.000	0.000
329	A	331	GLU	-1	-0.930	-0.972	67.636	-4.548	-4.548	0.000	0.000	0.000	0.000
330	A	332	GLY	0	0.002	0.013	64.053	-0.036	-0.036	0.000	0.000	0.000	0.000
331	A	333	LYS	1	0.855	0.936	62.810	4.767	4.767	0.000	0.000	0.000	0.000
332	A	334	GLY	0	0.020	-0.011	60.675	-0.048	-0.048	0.000	0.000	0.000	0.000
333	A	335	MET	0	-0.015	0.016	56.402	-0.018	-0.018	0.000	0.000	0.000	0.000
334	A	336	ILE	0	-0.010	-0.007	57.140	-0.033	-0.033	0.000	0.000	0.000	0.000
335	A	337	CYS	0	-0.086	-0.032	51.336	0.011	0.011	0.000	0.000	0.000	0.000
336	A	338	GLY	0	0.036	0.017	53.180	0.024	0.024	0.000	0.000	0.000	0.000
337	A	339	TRP	0	0.020	-0.010	43.002	-0.072	-0.072	0.000	0.000	0.000	0.000
338	A	340	ALA	0	0.072	0.039	48.347	0.081	0.081	0.000	0.000	0.000	0.000
339	A	341	PRO	0	0.006	0.018	44.897	-0.125	-0.125	0.000	0.000	0.000	0.000
340	A	342	GLN	0	-0.032	-0.030	44.133	0.180	0.180	0.000	0.000	0.000	0.000
341	A	343	VAL	0	0.035	0.015	40.015	0.112	0.112	0.000	0.000	0.000	0.000
342	A	344	GLU	-1	-0.831	-0.894	42.909	-7.300	-7.300	0.000	0.000	0.000	0.000
343	A	345	VAL	0	-0.011	-0.011	44.811	0.129	0.129	0.000	0.000	0.000	0.000
344	A	346	LEU	0	-0.035	-0.020	45.269	0.108	0.108	0.000	0.000	0.000	0.000
345	A	347	ALA	0	-0.025	-0.007	43.842	0.026	0.026	0.000	0.000	0.000	0.000
346	A	348	HIS	0	-0.037	-0.023	45.868	0.035	0.035	0.000	0.000	0.000	0.000
347	A	349	LYS	1	0.858	0.910	49.273	6.149	6.149	0.000	0.000	0.000	0.000
348	A	350	ALA	0	0.041	0.036	51.750	0.091	0.091	0.000	0.000	0.000	0.000
349	A	351	ILE	0	-0.053	-0.018	50.948	0.124	0.124	0.000	0.000	0.000	0.000
350	A	352	GLY	0	-0.018	-0.015	53.022	-0.062	-0.062	0.000	0.000	0.000	0.000
351	A	353	GLY	0	0.018	0.004	53.706	-0.009	-0.009	0.000	0.000	0.000	0.000
352	A	354	PHE	0	-0.041	-0.024	47.349	-0.010	-0.010	0.000	0.000	0.000	0.000
353	A	355	VAL	0	0.020	0.015	52.966	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	356	SER	0	0.028	0.014	49.100	-0.082	-0.082	0.000	0.000	0.000	0.000
355	A	357	HIS	0	-0.003	0.007	46.424	-0.038	-0.038	0.000	0.000	0.000	0.000
356	A	358	CYS	0	-0.016	-0.016	48.346	0.002	0.002	0.000	0.000	0.000	0.000
357	A	359	GLY	0	0.043	0.024	45.479	-0.080	-0.080	0.000	0.000	0.000	0.000
358	A	360	TRP	0	0.028	0.008	39.044	0.142	0.142	0.000	0.000	0.000	0.000
359	A	361	ASN	0	-0.006	-0.004	37.366	0.051	0.051	0.000	0.000	0.000	0.000
360	A	362	SER	0	0.051	0.013	40.950	-0.056	-0.056	0.000	0.000	0.000	0.000
361	A	363	ILE	0	-0.013	0.027	44.045	0.134	0.134	0.000	0.000	0.000	0.000
362	A	364	LEU	0	0.037	0.030	37.776	0.036	0.036	0.000	0.000	0.000	0.000
363	A	365	GLU	-1	-0.854	-0.933	40.824	-7.744	-7.744	0.000	0.000	0.000	0.000
364	A	366	SER	0	-0.054	-0.035	42.467	0.093	0.093	0.000	0.000	0.000	0.000
365	A	367	MET	0	0.015	0.010	42.073	0.090	0.090	0.000	0.000	0.000	0.000
366	A	368	TRP	0	0.050	0.039	35.701	0.023	0.023	0.000	0.000	0.000	0.000
367	A	369	PHE	0	0.008	-0.002	41.120	-0.078	-0.078	0.000	0.000	0.000	0.000
368	A	370	GLY	0	-0.005	0.012	44.870	0.104	0.104	0.000	0.000	0.000	0.000
369	A	371	VAL	0	-0.073	-0.031	47.576	0.160	0.160	0.000	0.000	0.000	0.000
370	A	372	PRO	0	0.037	0.018	49.687	-0.080	-0.080	0.000	0.000	0.000	0.000
371	A	373	ILE	0	0.018	0.007	48.395	0.033	0.033	0.000	0.000	0.000	0.000
372	A	374	LEU	0	-0.034	0.003	52.592	0.076	0.076	0.000	0.000	0.000	0.000
373	A	375	THR	0	-0.018	-0.041	52.549	-0.051	-0.051	0.000	0.000	0.000	0.000
374	A	376	TRP	0	-0.002	-0.014	54.048	0.147	0.147	0.000	0.000	0.000	0.000
375	A	377	PRO	0	-0.052	0.009	52.221	-0.058	-0.058	0.000	0.000	0.000	0.000
376	A	378	ILE	0	-0.024	-0.026	52.136	0.130	0.130	0.000	0.000	0.000	0.000
377	A	379	TYR	0	0.022	-0.012	46.435	0.082	0.082	0.000	0.000	0.000	0.000
378	A	380	ALA	0	0.017	0.003	45.755	-0.082	-0.082	0.000	0.000	0.000	0.000
379	A	381	GLU	-1	-0.766	-0.861	43.766	-7.179	-7.179	0.000	0.000	0.000	0.000
380	A	382	GLN	0	0.018	0.025	47.279	0.164	0.164	0.000	0.000	0.000	0.000
381	A	383	GLN	0	-0.003	-0.012	49.169	-0.083	-0.083	0.000	0.000	0.000	0.000
382	A	384	LEU	0	0.053	0.041	46.500	0.068	0.068	0.000	0.000	0.000	0.000
383	A	385	ASN	0	-0.043	-0.037	44.961	-0.045	-0.045	0.000	0.000	0.000	0.000
384	A	386	ALA	0	0.009	-0.005	48.219	0.013	0.013	0.000	0.000	0.000	0.000
385	A	387	PHE	0	0.003	-0.012	51.590	0.082	0.082	0.000	0.000	0.000	0.000
386	A	388	ARG	1	0.791	0.866	43.591	7.214	7.214	0.000	0.000	0.000	0.000
387	A	389	LEU	0	0.013	0.004	47.200	0.018	0.018	0.000	0.000	0.000	0.000
388	A	390	VAL	0	-0.049	-0.019	50.558	0.067	0.067	0.000	0.000	0.000	0.000
389	A	391	LYS	1	0.865	0.928	53.528	5.663	5.663	0.000	0.000	0.000	0.000
390	A	392	GLU	-1	-0.820	-0.859	47.202	-6.771	-6.771	0.000	0.000	0.000	0.000
391	A	393	TRP	0	-0.012	-0.027	44.100	0.040	0.040	0.000	0.000	0.000	0.000
392	A	394	GLY	0	-0.015	0.003	49.679	0.004	0.004	0.000	0.000	0.000	0.000
393	A	395	VAL	0	-0.008	-0.023	48.274	0.058	0.058	0.000	0.000	0.000	0.000
394	A	396	GLY	0	-0.018	-0.001	51.609	-0.015	-0.015	0.000	0.000	0.000	0.000
395	A	397	LEU	0	-0.010	-0.007	53.336	0.078	0.078	0.000	0.000	0.000	0.000
396	A	398	GLY	0	0.018	0.005	56.636	-0.059	-0.059	0.000	0.000	0.000	0.000
397	A	399	LEU	0	-0.024	0.014	58.208	0.103	0.103	0.000	0.000	0.000	0.000
398	A	400	ARG	1	0.791	0.845	58.315	5.243	5.243	0.000	0.000	0.000	0.000
399	A	401	VAL	0	-0.005	0.006	55.057	-0.105	-0.105	0.000	0.000	0.000	0.000
400	A	402	ASP	-1	-0.810	-0.916	55.193	-5.547	-5.547	0.000	0.000	0.000	0.000
401	A	403	TYR	0	-0.039	-0.004	56.947	0.013	0.013	0.000	0.000	0.000	0.000
402	A	404	ARG	1	0.858	0.935	54.721	5.641	5.641	0.000	0.000	0.000	0.000
403	A	405	LYS	1	0.933	0.963	55.967	5.825	5.825	0.000	0.000	0.000	0.000
404	A	406	GLY	0	-0.010	-0.011	57.745	0.008	0.008	0.000	0.000	0.000	0.000
405	A	407	SER	0	0.010	0.010	59.876	0.062	0.062	0.000	0.000	0.000	0.000
406	A	408	ASP	-1	-0.918	-0.950	62.383	-4.843	-4.843	0.000	0.000	0.000	0.000
407	A	409	VAL	0	-0.082	-0.055	64.130	-0.075	-0.075	0.000	0.000	0.000	0.000
408	A	410	VAL	0	-0.014	0.000	61.762	0.055	0.055	0.000	0.000	0.000	0.000
409	A	411	ALA	0	0.060	0.030	65.069	-0.014	-0.014	0.000	0.000	0.000	0.000
410	A	412	ALA	0	0.037	0.007	67.065	-0.062	-0.062	0.000	0.000	0.000	0.000
411	A	413	GLU	-1	-0.868	-0.940	67.639	-4.587	-4.587	0.000	0.000	0.000	0.000
412	A	414	GLU	-1	-0.891	-0.914	65.122	-4.993	-4.993	0.000	0.000	0.000	0.000
413	A	415	ILE	0	-0.017	-0.012	62.107	-0.088	-0.088	0.000	0.000	0.000	0.000
414	A	416	GLU	-1	-0.874	-0.929	63.691	-4.699	-4.699	0.000	0.000	0.000	0.000
415	A	417	LYS	1	0.920	0.966	65.720	4.853	4.853	0.000	0.000	0.000	0.000
416	A	418	GLY	0	0.049	0.023	62.096	-0.034	-0.034	0.000	0.000	0.000	0.000
417	A	419	LEU	0	-0.023	-0.027	59.797	-0.099	-0.099	0.000	0.000	0.000	0.000
418	A	420	LYS	1	0.827	0.906	61.758	4.660	4.660	0.000	0.000	0.000	0.000
419	A	421	ASP	-1	-0.892	-0.945	62.204	-5.076	-5.076	0.000	0.000	0.000	0.000
420	A	422	LEU	0	-0.114	-0.059	55.227	-0.083	-0.083	0.000	0.000	0.000	0.000
421	A	423	MET	0	-0.068	-0.021	57.944	-0.128	-0.128	0.000	0.000	0.000	0.000
422	A	424	ASP	-1	-0.868	-0.912	60.223	-5.106	-5.106	0.000	0.000	0.000	0.000
423	A	425	LYS	1	0.861	0.939	58.261	5.409	5.409	0.000	0.000	0.000	0.000
424	A	426	ASP	-1	-0.953	-0.993	59.669	-5.245	-5.245	0.000	0.000	0.000	0.000
425	A	427	SER	0	0.019	0.026	58.742	-0.015	-0.015	0.000	0.000	0.000	0.000
426	A	428	ILE	0	0.003	-0.018	58.325	-0.097	-0.097	0.000	0.000	0.000	0.000
427	A	429	VAL	0	-0.004	0.009	54.064	-0.088	-0.088	0.000	0.000	0.000	0.000
428	A	430	HIS	0	-0.014	0.000	53.458	-0.149	-0.149	0.000	0.000	0.000	0.000
429	A	431	LYS	1	0.932	0.965	53.073	5.865	5.865	0.000	0.000	0.000	0.000
430	A	432	LYS	1	0.895	0.945	50.298	6.246	6.246	0.000	0.000	0.000	0.000
431	A	433	VAL	0	0.022	0.009	49.019	-0.171	-0.171	0.000	0.000	0.000	0.000
432	A	434	GLN	0	-0.034	-0.007	47.908	-0.266	-0.266	0.000	0.000	0.000	0.000
433	A	435	GLU	-1	-0.798	-0.906	46.933	-6.498	-6.498	0.000	0.000	0.000	0.000
434	A	436	MET	0	0.028	0.018	44.652	-0.243	-0.243	0.000	0.000	0.000	0.000
435	A	437	LYS	1	0.862	0.953	43.547	6.889	6.889	0.000	0.000	0.000	0.000
436	A	438	GLU	-1	-0.952	-0.974	42.255	-7.268	-7.268	0.000	0.000	0.000	0.000
437	A	439	MET	0	-0.012	0.000	40.937	-0.211	-0.211	0.000	0.000	0.000	0.000
438	A	440	SER	0	-0.048	-0.028	39.211	-0.267	-0.267	0.000	0.000	0.000	0.000
439	A	441	ARG	1	0.795	0.880	37.722	7.738	7.738	0.000	0.000	0.000	0.000
440	A	442	ASN	0	0.027	0.000	36.272	-0.347	-0.347	0.000	0.000	0.000	0.000
441	A	443	ALA	0	0.001	0.019	35.227	-0.259	-0.259	0.000	0.000	0.000	0.000
442	A	444	VAL	0	-0.023	-0.023	31.777	-0.317	-0.317	0.000	0.000	0.000	0.000
443	A	445	VAL	0	-0.007	0.013	31.273	-0.222	-0.222	0.000	0.000	0.000	0.000
444	A	446	ASP	-1	-0.885	-0.948	27.307	-11.747	-11.747	0.000	0.000	0.000	0.000
445	A	447	GLY	0	-0.062	-0.036	29.193	0.318	0.318	0.000	0.000	0.000	0.000
446	A	448	GLY	0	0.038	0.031	30.985	0.270	0.270	0.000	0.000	0.000	0.000
447	A	449	SER	0	-0.001	-0.022	31.054	-0.248	-0.248	0.000	0.000	0.000	0.000
448	A	450	SER	0	-0.022	-0.031	31.036	-0.204	-0.204	0.000	0.000	0.000	0.000
449	A	451	LEU	0	-0.007	0.009	27.025	-0.422	-0.422	0.000	0.000	0.000	0.000
450	A	452	ILE	0	-0.014	-0.004	26.280	-0.558	-0.558	0.000	0.000	0.000	0.000
451	A	453	SER	0	-0.087	-0.043	26.705	-0.432	-0.432	0.000	0.000	0.000	0.000
452	A	454	VAL	0	0.021	0.000	23.773	-0.323	-0.323	0.000	0.000	0.000	0.000
453	A	455	GLY	0	0.019	0.013	22.007	-0.580	-0.580	0.000	0.000	0.000	0.000
454	A	456	LYS	1	0.934	0.959	21.350	10.830	10.830	0.000	0.000	0.000	0.000
455	A	457	LEU	0	-0.002	0.016	22.713	-0.147	-0.147	0.000	0.000	0.000	0.000
456	A	458	ILE	0	-0.007	-0.010	17.599	-0.238	-0.238	0.000	0.000	0.000	0.000
457	A	459	ASP	-1	-0.955	-0.958	17.816	-17.330	-17.330	0.000	0.000	0.000	0.000
458	A	460	ASP	-1	-0.838	-0.900	18.246	-13.929	-13.929	0.000	0.000	0.000	0.000
459	A	461	ILE	0	-0.070	-0.043	17.828	-0.092	-0.092	0.000	0.000	0.000	0.000
460	A	462	THR	0	-0.111	-0.078	13.913	-0.648	-0.648	0.000	0.000	0.000	0.000
461	A	463	GLY	-1	-0.959	-0.949	13.941	-20.115	-20.115	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:MET)