FMO DATABASE

FMODB ID: KQY63

Calculation Name: 1UC2-A-Xray549

Preferred Name:

Target Type:

Ligand Name: sucrose | sulfate ion

Ligand 3-letter code: SUC | SO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1UC2

Chain ID: A

ChEMBL ID:

UniProt ID: O59245

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	480
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-9803674.344944
FMO2-HF: Nuclear repulsion	9616714.520685
FMO2-HF: Total energy	-186959.824259
FMO2-MP2: Total energy	-187506.954772

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:2:VAL)

Summations of interaction energy for fragment #1(A:2:VAL)

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.
55.22	58.691	6.894	-5.501	-4.864	-0.075

Interaction energy analysis for fragmet #1(A:2:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.816 / q_NPA : 0.898

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	4	PRO	0	-0.009	0.010	3.531	2.413	4.252	0.015	-0.553	-1.301	0.000
4	A	5	LEU	0	0.012	-0.022	4.668	1.724	1.757	-0.001	-0.006	-0.025	0.000
44	A	45	GLU	-1	-0.823	-0.919	1.854	-104.324	-102.725	6.880	-4.942	-3.538	-0.075
5	A	6	LYS	1	0.874	0.942	8.092	22.489	22.489	0.000	0.000	0.000	0.000
6	A	7	ARG	1	0.762	0.868	11.610	17.614	17.614	0.000	0.000	0.000	0.000
7	A	8	ILE	0	-0.041	-0.014	13.907	0.513	0.513	0.000	0.000	0.000	0.000
8	A	9	ASP	-1	-0.731	-0.851	17.373	-13.592	-13.592	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.961	0.973	17.836	11.440	11.440	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.006	0.016	18.378	-0.503	-0.503	0.000	0.000	0.000	0.000
11	A	12	ARG	1	0.776	0.862	17.527	12.688	12.688	0.000	0.000	0.000	0.000
12	A	13	TRP	0	-0.005	-0.029	10.901	-0.959	-0.959	0.000	0.000	0.000	0.000
13	A	14	GLU	-1	-0.854	-0.928	12.006	-19.711	-19.711	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.004	0.011	8.168	-1.738	-1.738	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.003	-0.007	8.198	2.093	2.093	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.883	0.929	10.342	15.445	15.445	0.000	0.000	0.000	0.000
17	A	18	PHE	0	0.023	-0.002	5.897	0.544	0.544	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.751	-0.839	9.454	-27.129	-27.129	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.981	0.983	11.218	17.998	17.998	0.000	0.000	0.000	0.000
20	A	21	ARG	1	0.834	0.870	10.435	27.319	27.319	0.000	0.000	0.000	0.000
21	A	22	MET	0	-0.105	-0.006	11.114	0.082	0.082	0.000	0.000	0.000	0.000
22	A	23	ARG	1	0.892	0.943	15.188	16.029	16.029	0.000	0.000	0.000	0.000
23	A	24	VAL	0	-0.017	0.017	16.694	0.813	0.813	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.042	0.013	13.777	-1.324	-1.324	0.000	0.000	0.000	0.000
25	A	26	GLY	0	0.030	0.014	12.833	0.600	0.600	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.864	0.941	13.841	16.440	16.440	0.000	0.000	0.000	0.000
27	A	28	VAL	0	-0.011	-0.011	10.959	0.001	0.001	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.022	-0.047	14.448	0.533	0.533	0.000	0.000	0.000	0.000
29	A	30	ALA	0	-0.010	-0.026	14.219	-0.149	-0.149	0.000	0.000	0.000	0.000
30	A	31	ASP	-1	-0.782	-0.867	16.346	-16.487	-16.487	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.794	-0.912	13.510	-17.967	-17.967	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.008	0.005	13.467	-1.356	-1.356	0.000	0.000	0.000	0.000
33	A	34	LEU	0	-0.052	-0.044	15.009	-0.569	-0.569	0.000	0.000	0.000	0.000
34	A	35	LEU	0	0.024	0.011	9.102	-1.212	-1.212	0.000	0.000	0.000	0.000
35	A	36	GLU	-1	-0.836	-0.903	8.491	-32.649	-32.649	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.859	0.924	10.113	17.723	17.723	0.000	0.000	0.000	0.000
37	A	38	MET	0	-0.052	-0.008	9.545	-1.114	-1.114	0.000	0.000	0.000	0.000
38	A	39	LYS	1	0.859	0.913	5.261	30.777	30.777	0.000	0.000	0.000	0.000
39	A	40	ASN	0	-0.046	-0.006	6.264	-4.485	-4.485	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.809	-0.863	8.750	-26.094	-26.094	0.000	0.000	0.000	0.000
41	A	42	ARG	1	0.884	0.928	6.339	30.919	30.919	0.000	0.000	0.000	0.000
42	A	43	THR	0	-0.028	-0.031	7.420	1.794	1.794	0.000	0.000	0.000	0.000
43	A	44	LEU	0	0.044	0.018	5.204	2.118	2.118	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.012	-0.015	6.207	3.977	3.977	0.000	0.000	0.000	0.000
46	A	47	ALA	0	0.029	0.011	9.813	2.385	2.385	0.000	0.000	0.000	0.000
47	A	48	THR	0	-0.026	-0.028	7.634	1.707	1.707	0.000	0.000	0.000	0.000
48	A	49	ASN	0	0.004	-0.013	9.864	1.191	1.191	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.014	0.008	11.755	1.962	1.962	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.005	0.016	13.323	1.600	1.600	0.000	0.000	0.000	0.000
51	A	52	MET	0	-0.032	-0.007	10.852	1.258	1.258	0.000	0.000	0.000	0.000
52	A	53	LEU	0	-0.015	0.018	16.258	1.157	1.157	0.000	0.000	0.000	0.000
53	A	54	PRO	0	-0.019	-0.030	19.217	0.115	0.115	0.000	0.000	0.000	0.000
54	A	55	GLY	0	0.080	0.031	22.867	0.001	0.001	0.000	0.000	0.000	0.000
55	A	56	ILE	0	-0.051	-0.002	17.863	0.304	0.304	0.000	0.000	0.000	0.000
56	A	57	TYR	0	0.013	-0.025	22.066	-0.117	-0.117	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.872	0.953	21.886	12.068	12.068	0.000	0.000	0.000	0.000
58	A	59	TYR	0	-0.058	-0.074	17.236	-0.446	-0.446	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.036	-0.006	13.455	0.824	0.824	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.025	-0.009	15.683	-0.799	-0.799	0.000	0.000	0.000	0.000
61	A	62	VAL	0	-0.015	-0.009	12.024	-0.211	-0.211	0.000	0.000	0.000	0.000
62	A	63	MET	0	0.007	0.018	15.480	0.452	0.452	0.000	0.000	0.000	0.000
63	A	64	PRO	0	0.052	0.027	16.415	-1.018	-1.018	0.000	0.000	0.000	0.000
64	A	65	ASP	-1	-0.753	-0.902	16.881	-15.856	-15.856	0.000	0.000	0.000	0.000
65	A	66	GLY	0	0.011	0.018	14.783	-0.107	-0.107	0.000	0.000	0.000	0.000
66	A	67	HIS	0	-0.058	-0.038	13.081	-0.275	-0.275	0.000	0.000	0.000	0.000
67	A	68	GLN	0	0.029	0.021	10.503	-1.260	-1.260	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.009	-0.007	12.697	1.711	1.711	0.000	0.000	0.000	0.000
69	A	70	TYR	0	-0.007	0.017	14.532	-0.890	-0.890	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.010	-0.008	14.475	0.850	0.850	0.000	0.000	0.000	0.000
71	A	72	PHE	0	-0.018	-0.006	13.493	-1.464	-1.464	0.000	0.000	0.000	0.000
72	A	73	PRO	0	0.042	0.025	11.790	0.503	0.503	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.028	-0.010	14.259	1.475	1.475	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.037	0.028	16.610	-0.674	-0.674	0.000	0.000	0.000	0.000
75	A	76	GLY	0	-0.017	-0.020	16.906	-1.190	-1.190	0.000	0.000	0.000	0.000
76	A	77	VAL	0	-0.022	-0.007	17.812	0.941	0.941	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.000	0.000	18.605	-1.015	-1.015	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.043	0.039	20.557	0.614	0.614	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.014	0.001	19.433	-0.438	-0.438	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.766	-0.854	24.838	-10.088	-10.088	0.000	0.000	0.000	0.000
81	A	82	VAL	0	-0.042	-0.016	28.265	-0.060	-0.060	0.000	0.000	0.000	0.000
82	A	83	LYS	1	0.875	0.923	31.040	9.695	9.695	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.891	-0.944	29.010	-10.237	-10.237	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.001	0.007	25.580	-0.489	-0.489	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.078	-0.032	21.891	0.394	0.394	0.000	0.000	0.000	0.000
86	A	87	ILE	0	-0.013	-0.007	24.911	-0.056	-0.056	0.000	0.000	0.000	0.000
87	A	88	SER	0	0.001	-0.028	20.737	-0.225	-0.225	0.000	0.000	0.000	0.000
88	A	89	PRO	0	0.032	0.014	22.977	-0.178	-0.178	0.000	0.000	0.000	0.000
89	A	90	GLY	0	0.039	0.029	19.496	-0.029	-0.029	0.000	0.000	0.000	0.000
90	A	91	GLY	0	0.002	-0.015	19.280	-0.676	-0.676	0.000	0.000	0.000	0.000
91	A	92	ILE	0	-0.037	-0.010	20.255	0.174	0.174	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.008	-0.010	22.239	0.100	0.100	0.000	0.000	0.000	0.000
93	A	94	TYR	0	-0.040	-0.032	21.204	0.579	0.579	0.000	0.000	0.000	0.000
94	A	95	ASP	-1	-0.847	-0.912	25.493	-10.166	-10.166	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.048	0.026	27.474	-0.173	-0.173	0.000	0.000	0.000	0.000
96	A	97	ASN	0	0.032	0.022	28.763	0.197	0.197	0.000	0.000	0.000	0.000
97	A	98	CYS	-1	-0.860	-0.880	27.182	-10.945	-10.945	0.000	0.000	0.000	0.000
98	A	99	GLY	0	0.061	0.014	28.803	-0.289	-0.289	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.042	-0.019	30.760	0.056	0.056	0.000	0.000	0.000	0.000
100	A	101	ARG	1	0.825	0.900	33.240	8.025	8.025	0.000	0.000	0.000	0.000
101	A	102	LEU	0	-0.001	0.004	36.925	-0.058	-0.058	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.019	0.013	38.879	0.099	0.099	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.833	0.911	42.662	6.648	6.648	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.039	-0.036	44.664	0.148	0.148	0.000	0.000	0.000	0.000
105	A	106	ASN	0	0.025	0.004	48.072	-0.174	-0.174	0.000	0.000	0.000	0.000
106	A	107	LEU	0	0.019	0.038	49.532	0.070	0.070	0.000	0.000	0.000	0.000
107	A	108	THR	0	-0.016	-0.044	48.626	-0.173	-0.173	0.000	0.000	0.000	0.000
108	A	109	GLU	-1	-0.741	-0.856	44.870	-7.116	-7.116	0.000	0.000	0.000	0.000
109	A	110	LYS	1	0.882	0.939	47.874	5.939	5.939	0.000	0.000	0.000	0.000
110	A	111	GLU	-1	-0.784	-0.863	51.400	-6.015	-6.015	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.010	0.014	47.113	0.040	0.040	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.859	0.918	46.220	6.717	6.717	0.000	0.000	0.000	0.000
113	A	114	PRO	0	-0.024	-0.015	49.336	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	115	ARG	1	0.871	0.930	51.416	5.890	5.890	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.024	0.029	44.123	-0.026	-0.026	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.965	0.977	46.870	6.456	6.456	0.000	0.000	0.000	0.000
117	A	118	GLN	0	0.099	0.051	48.134	-0.042	-0.042	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.010	0.031	46.801	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.000	0.011	42.650	-0.068	-0.068	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.820	-0.905	45.041	-6.965	-6.965	0.000	0.000	0.000	0.000
121	A	122	THR	0	-0.054	-0.032	47.260	0.050	0.050	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.007	0.004	43.613	-0.023	-0.023	0.000	0.000	0.000	0.000
123	A	124	PHE	0	-0.063	-0.043	40.259	-0.077	-0.077	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.816	0.925	44.283	6.118	6.118	0.000	0.000	0.000	0.000
125	A	126	ASN	0	-0.047	-0.046	47.188	0.085	0.085	0.000	0.000	0.000	0.000
126	A	127	VAL	0	-0.005	0.013	40.859	-0.031	-0.031	0.000	0.000	0.000	0.000
127	A	128	PRO	0	-0.003	0.015	42.297	-0.149	-0.149	0.000	0.000	0.000	0.000
128	A	129	SER	0	0.010	0.004	37.967	-0.255	-0.255	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.041	0.013	36.698	0.159	0.159	0.000	0.000	0.000	0.000
130	A	131	VAL	0	-0.060	-0.039	32.779	-0.079	-0.079	0.000	0.000	0.000	0.000
131	A	132	GLY	0	-0.031	-0.015	35.322	0.177	0.177	0.000	0.000	0.000	0.000
132	A	133	SER	0	-0.057	-0.021	37.379	0.190	0.190	0.000	0.000	0.000	0.000
133	A	134	GLN	0	0.007	-0.011	39.464	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.014	0.019	42.280	0.033	0.033	0.000	0.000	0.000	0.000
135	A	136	ARG	1	0.950	0.953	43.907	6.413	6.413	0.000	0.000	0.000	0.000
136	A	137	ILE	0	0.035	0.045	45.692	0.169	0.169	0.000	0.000	0.000	0.000
137	A	138	LYS	1	0.920	0.967	47.431	6.372	6.372	0.000	0.000	0.000	0.000
138	A	139	LEU	0	0.047	0.027	45.456	0.088	0.088	0.000	0.000	0.000	0.000
139	A	140	HIS	0	-0.017	0.001	47.131	-0.109	-0.109	0.000	0.000	0.000	0.000
140	A	141	TRP	0	0.026	-0.006	43.116	-0.087	-0.087	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.003	-0.030	44.572	-0.073	-0.073	0.000	0.000	0.000	0.000
142	A	143	GLN	0	0.016	0.008	47.125	-0.006	-0.006	0.000	0.000	0.000	0.000
143	A	144	ILE	0	0.019	0.005	40.820	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	145	ASP	-1	-0.785	-0.873	43.754	-7.393	-7.393	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.842	-0.925	44.362	-6.694	-6.694	0.000	0.000	0.000	0.000
146	A	147	VAL	0	-0.047	-0.019	41.550	-0.082	-0.082	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.071	-0.041	38.588	-0.220	-0.220	0.000	0.000	0.000	0.000
148	A	149	VAL	0	0.008	0.006	40.490	-0.200	-0.200	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.739	-0.867	42.916	-6.917	-6.917	0.000	0.000	0.000	0.000
150	A	151	GLY	0	-0.038	-0.011	41.212	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	152	ALA	0	-0.026	-0.027	41.327	0.127	0.127	0.000	0.000	0.000	0.000
152	A	153	LYS	1	0.857	0.909	43.035	6.651	6.651	0.000	0.000	0.000	0.000
153	A	154	TRP	0	0.057	0.033	44.963	0.059	0.059	0.000	0.000	0.000	0.000
154	A	155	ALA	0	-0.017	-0.014	44.722	0.120	0.120	0.000	0.000	0.000	0.000
155	A	156	VAL	0	-0.002	0.006	46.715	0.095	0.095	0.000	0.000	0.000	0.000
156	A	157	ASP	-1	-0.815	-0.888	49.135	-6.282	-6.282	0.000	0.000	0.000	0.000
157	A	158	ASN	0	-0.147	-0.081	49.423	0.201	0.201	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.013	0.009	51.453	0.025	0.025	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.061	-0.031	47.139	-0.029	-0.029	0.000	0.000	0.000	0.000
160	A	161	GLY	0	-0.012	-0.013	48.064	-0.144	-0.144	0.000	0.000	0.000	0.000
161	A	162	TRP	0	0.005	-0.019	48.618	0.100	0.100	0.000	0.000	0.000	0.000
162	A	163	GLU	-1	-0.823	-0.919	48.707	-6.389	-6.389	0.000	0.000	0.000	0.000
163	A	164	ARG	1	0.780	0.866	48.636	6.128	6.128	0.000	0.000	0.000	0.000
164	A	165	ASP	-1	-0.743	-0.832	44.915	-6.985	-6.985	0.000	0.000	0.000	0.000
165	A	166	LEU	0	0.024	0.011	43.875	-0.235	-0.235	0.000	0.000	0.000	0.000
166	A	167	GLU	-1	-0.943	-0.972	43.137	-6.856	-6.856	0.000	0.000	0.000	0.000
167	A	168	ARG	1	0.845	0.926	42.291	6.897	6.897	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.037	-0.020	38.967	-0.232	-0.232	0.000	0.000	0.000	0.000
169	A	170	GLU	-1	-0.816	-0.901	32.160	-10.001	-10.001	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.867	-0.945	35.256	-8.924	-8.924	0.000	0.000	0.000	0.000
171	A	172	GLY	0	0.048	0.044	38.120	0.143	0.143	0.000	0.000	0.000	0.000
172	A	173	GLY	0	-0.031	-0.033	38.655	0.168	0.168	0.000	0.000	0.000	0.000
173	A	174	ARG	1	0.756	0.850	39.700	7.277	7.277	0.000	0.000	0.000	0.000
174	A	175	MET	0	-0.031	-0.009	32.984	-0.064	-0.064	0.000	0.000	0.000	0.000
175	A	176	GLU	-1	-0.724	-0.834	38.561	-7.273	-7.273	0.000	0.000	0.000	0.000
176	A	177	GLY	0	-0.005	-0.008	39.297	-0.259	-0.259	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.039	-0.020	38.220	-0.270	-0.270	0.000	0.000	0.000	0.000
178	A	179	ASP	-1	-0.803	-0.913	38.487	-7.673	-7.673	0.000	0.000	0.000	0.000
179	A	180	PRO	0	-0.012	-0.010	39.237	-0.217	-0.217	0.000	0.000	0.000	0.000
180	A	181	GLU	-1	-0.910	-0.945	41.412	-7.177	-7.177	0.000	0.000	0.000	0.000
181	A	182	ALA	0	-0.045	0.008	36.153	-0.140	-0.140	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.036	-0.006	36.060	-0.339	-0.339	0.000	0.000	0.000	0.000
183	A	184	SER	0	0.015	-0.017	35.306	0.308	0.308	0.000	0.000	0.000	0.000
184	A	185	GLN	0	0.068	0.023	37.970	0.101	0.101	0.000	0.000	0.000	0.000
185	A	186	ARG	1	0.894	0.944	35.315	8.734	8.734	0.000	0.000	0.000	0.000
186	A	187	ALA	0	0.031	0.003	34.983	-0.048	-0.048	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.840	0.902	36.487	7.523	7.523	0.000	0.000	0.000	0.000
188	A	189	GLN	0	-0.022	-0.005	40.014	-0.088	-0.088	0.000	0.000	0.000	0.000
189	A	190	ARG	1	0.768	0.870	30.952	9.863	9.863	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.027	0.022	38.028	-0.031	-0.031	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.034	0.022	38.732	0.061	0.061	0.000	0.000	0.000	0.000
192	A	193	PRO	0	-0.007	0.000	41.074	0.102	0.102	0.000	0.000	0.000	0.000
193	A	194	GLN	0	-0.002	-0.012	36.294	-0.201	-0.201	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.021	0.047	39.780	-0.168	-0.168	0.000	0.000	0.000	0.000
195	A	196	GLY	0	0.077	0.033	40.968	0.208	0.208	0.000	0.000	0.000	0.000
196	A	197	SER	0	-0.034	-0.040	39.071	0.019	0.019	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.001	0.005	35.848	-0.205	-0.205	0.000	0.000	0.000	0.000
198	A	199	GLY	0	-0.022	-0.006	34.310	-0.331	-0.331	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.026	-0.065	32.489	0.082	0.082	0.000	0.000	0.000	0.000
200	A	201	GLY	0	0.011	0.011	28.658	-0.183	-0.183	0.000	0.000	0.000	0.000
201	A	202	ASN	0	0.031	-0.012	26.086	0.474	0.474	0.000	0.000	0.000	0.000
202	A	203	HIS	1	0.794	0.897	28.209	10.639	10.639	0.000	0.000	0.000	0.000
203	A	204	PHE	0	0.003	-0.010	30.524	0.031	0.031	0.000	0.000	0.000	0.000
204	A	205	LEU	0	0.028	0.027	34.588	-0.023	-0.023	0.000	0.000	0.000	0.000
205	A	206	GLU	-1	-0.831	-0.910	34.729	-9.174	-9.174	0.000	0.000	0.000	0.000
206	A	207	VAL	0	0.013	0.010	38.438	0.079	0.079	0.000	0.000	0.000	0.000
207	A	208	GLN	0	-0.020	-0.053	34.842	0.016	0.016	0.000	0.000	0.000	0.000
208	A	209	VAL	0	0.006	0.004	40.341	0.222	0.222	0.000	0.000	0.000	0.000
209	A	210	VAL	0	0.017	0.021	39.973	-0.279	-0.279	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.845	-0.909	37.380	-8.386	-8.386	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.957	0.992	35.293	8.703	8.703	0.000	0.000	0.000	0.000
212	A	213	ILE	0	0.018	0.020	38.429	-0.178	-0.178	0.000	0.000	0.000	0.000
213	A	214	PHE	0	-0.066	-0.047	33.472	-0.091	-0.091	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.812	-0.903	37.872	-7.991	-7.991	0.000	0.000	0.000	0.000
215	A	216	PRO	0	0.032	-0.009	39.721	0.028	0.028	0.000	0.000	0.000	0.000
216	A	217	GLU	-1	-0.944	-0.943	42.978	-7.090	-7.090	0.000	0.000	0.000	0.000
217	A	218	VAL	0	0.031	0.001	38.219	0.055	0.055	0.000	0.000	0.000	0.000
218	A	219	ALA	0	-0.015	-0.008	40.763	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	LYS	1	0.968	0.989	41.883	6.512	6.512	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.006	0.002	43.220	0.122	0.122	0.000	0.000	0.000	0.000
221	A	222	TYR	0	-0.042	-0.051	36.987	-0.072	-0.072	0.000	0.000	0.000	0.000
222	A	223	GLY	0	0.024	0.023	42.781	-0.024	-0.024	0.000	0.000	0.000	0.000
223	A	224	LEU	0	-0.063	-0.041	40.077	0.038	0.038	0.000	0.000	0.000	0.000
224	A	225	PHE	0	-0.015	-0.013	44.303	0.075	0.075	0.000	0.000	0.000	0.000
225	A	226	GLU	-1	-0.894	-0.958	42.874	-7.452	-7.452	0.000	0.000	0.000	0.000
226	A	227	GLY	0	-0.003	-0.003	44.152	0.184	0.184	0.000	0.000	0.000	0.000
227	A	228	GLN	0	-0.023	-0.005	44.756	-0.025	-0.025	0.000	0.000	0.000	0.000
228	A	229	VAL	0	-0.033	-0.023	44.208	-0.195	-0.195	0.000	0.000	0.000	0.000
229	A	230	VAL	0	-0.004	0.019	40.219	0.098	0.098	0.000	0.000	0.000	0.000
230	A	231	VAL	0	0.004	-0.006	41.014	-0.053	-0.053	0.000	0.000	0.000	0.000
231	A	232	MET	0	-0.021	0.022	34.053	-0.190	-0.190	0.000	0.000	0.000	0.000
232	A	233	VAL	0	0.007	0.004	36.806	0.005	0.005	0.000	0.000	0.000	0.000
233	A	234	HIS	1	0.855	0.919	27.830	10.610	10.610	0.000	0.000	0.000	0.000
234	A	235	THR	0	0.023	-0.005	33.053	-0.067	-0.067	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.084	0.043	31.293	-0.146	-0.146	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.028	-0.021	31.186	0.336	0.336	0.000	0.000	0.000	0.000
237	A	238	ARG	1	0.832	0.916	32.695	8.975	8.975	0.000	0.000	0.000	0.000
238	A	239	GLY	0	-0.034	-0.025	32.231	-0.305	-0.305	0.000	0.000	0.000	0.000
239	A	240	LEU	0	0.023	0.024	33.541	-0.115	-0.115	0.000	0.000	0.000	0.000
240	A	241	GLY	0	0.072	0.032	31.066	-0.089	-0.089	0.000	0.000	0.000	0.000
241	A	242	HIS	0	0.053	0.045	26.296	0.097	0.097	0.000	0.000	0.000	0.000
242	A	243	GLN	0	-0.036	-0.019	28.767	-0.240	-0.240	0.000	0.000	0.000	0.000
243	A	244	VAL	0	0.041	0.029	30.433	-0.120	-0.120	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.024	0.011	25.520	-0.134	-0.134	0.000	0.000	0.000	0.000
245	A	246	SER	0	-0.040	-0.041	26.678	-0.393	-0.393	0.000	0.000	0.000	0.000
246	A	247	ASP	-1	-0.835	-0.883	27.705	-9.758	-9.758	0.000	0.000	0.000	0.000
247	A	248	TYR	0	-0.025	-0.038	28.801	-0.049	-0.049	0.000	0.000	0.000	0.000
248	A	249	LEU	0	0.002	0.019	22.219	-0.204	-0.204	0.000	0.000	0.000	0.000
249	A	250	ARG	1	0.965	0.986	25.695	10.121	10.121	0.000	0.000	0.000	0.000
250	A	251	ILE	0	-0.058	-0.023	27.913	0.149	0.149	0.000	0.000	0.000	0.000
251	A	252	MET	0	0.003	0.003	25.540	-0.098	-0.098	0.000	0.000	0.000	0.000
252	A	253	GLU	-1	-0.846	-0.908	22.884	-13.736	-13.736	0.000	0.000	0.000	0.000
253	A	254	ARG	1	0.918	0.968	25.409	9.640	9.640	0.000	0.000	0.000	0.000
254	A	255	ALA	0	-0.018	-0.006	28.594	0.242	0.242	0.000	0.000	0.000	0.000
255	A	256	ILE	0	0.029	0.012	22.178	0.201	0.201	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.902	0.954	26.553	10.267	10.267	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.825	0.907	27.851	9.888	9.888	0.000	0.000	0.000	0.000
258	A	259	TYR	0	-0.049	-0.046	27.408	0.328	0.328	0.000	0.000	0.000	0.000
259	A	260	ARG	1	0.958	0.984	25.586	11.483	11.483	0.000	0.000	0.000	0.000
260	A	261	ILE	0	-0.005	-0.011	21.505	-0.157	-0.157	0.000	0.000	0.000	0.000
261	A	262	PRO	0	-0.036	-0.015	18.090	-0.120	-0.120	0.000	0.000	0.000	0.000
262	A	263	TRP	0	0.006	0.003	17.997	0.246	0.246	0.000	0.000	0.000	0.000
263	A	264	PRO	0	-0.037	-0.014	12.674	0.108	0.108	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.805	-0.908	11.529	-26.537	-26.537	0.000	0.000	0.000	0.000
265	A	266	ARG	1	0.872	0.927	14.180	15.871	15.871	0.000	0.000	0.000	0.000
266	A	267	GLU	-1	-0.853	-0.926	14.376	-19.529	-19.529	0.000	0.000	0.000	0.000
267	A	268	LEU	0	-0.058	-0.027	14.570	0.636	0.636	0.000	0.000	0.000	0.000
268	A	269	VAL	0	-0.001	0.019	16.865	0.302	0.302	0.000	0.000	0.000	0.000
269	A	270	SER	0	0.005	-0.006	20.506	0.141	0.141	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.024	0.007	22.866	0.107	0.107	0.000	0.000	0.000	0.000
271	A	272	PRO	0	0.050	0.022	26.309	-0.178	-0.178	0.000	0.000	0.000	0.000
272	A	273	PHE	0	0.015	0.023	28.299	0.254	0.254	0.000	0.000	0.000	0.000
273	A	274	GLN	0	-0.015	-0.010	29.736	0.410	0.410	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.055	-0.028	30.276	0.245	0.245	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.868	-0.941	32.881	-8.833	-8.833	0.000	0.000	0.000	0.000
276	A	277	GLU	-1	-0.709	-0.842	30.407	-9.868	-9.868	0.000	0.000	0.000	0.000
277	A	278	GLY	0	-0.012	-0.007	29.722	-0.185	-0.185	0.000	0.000	0.000	0.000
278	A	279	GLN	0	0.008	-0.010	30.638	0.152	0.152	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.901	0.967	34.023	8.596	8.596	0.000	0.000	0.000	0.000
280	A	281	TYR	0	0.013	-0.001	26.433	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	282	PHE	0	-0.001	-0.013	30.907	0.032	0.032	0.000	0.000	0.000	0.000
282	A	283	SER	0	0.034	0.008	32.049	0.107	0.107	0.000	0.000	0.000	0.000
283	A	284	ALA	0	0.047	0.015	33.074	0.177	0.177	0.000	0.000	0.000	0.000
284	A	285	MET	0	-0.079	-0.017	28.935	-0.143	-0.143	0.000	0.000	0.000	0.000
285	A	286	LYS	1	0.864	0.921	31.984	8.697	8.697	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.032	0.040	34.892	0.111	0.111	0.000	0.000	0.000	0.000
287	A	288	ALA	0	-0.033	-0.031	32.542	0.128	0.128	0.000	0.000	0.000	0.000
288	A	289	ALA	0	-0.028	-0.015	32.604	0.013	0.013	0.000	0.000	0.000	0.000
289	A	290	ASN	0	0.049	0.025	34.172	-0.060	-0.060	0.000	0.000	0.000	0.000
290	A	291	PHE	0	0.005	0.009	36.321	0.146	0.146	0.000	0.000	0.000	0.000
291	A	292	ALA	0	-0.040	-0.023	33.875	0.112	0.112	0.000	0.000	0.000	0.000
292	A	293	TRP	0	-0.022	-0.006	34.109	0.048	0.048	0.000	0.000	0.000	0.000
293	A	294	ALA	0	0.019	0.029	38.152	0.177	0.177	0.000	0.000	0.000	0.000
294	A	295	ASN	0	-0.004	-0.015	36.579	0.359	0.359	0.000	0.000	0.000	0.000
295	A	296	ARG	1	0.706	0.820	32.869	9.471	9.471	0.000	0.000	0.000	0.000
296	A	297	GLN	0	-0.021	-0.005	39.273	-0.110	-0.110	0.000	0.000	0.000	0.000
297	A	298	MET	0	-0.035	-0.012	42.790	0.104	0.104	0.000	0.000	0.000	0.000
298	A	299	ILE	0	-0.023	-0.019	38.981	0.100	0.100	0.000	0.000	0.000	0.000
299	A	300	THR	0	-0.004	-0.008	42.022	0.025	0.025	0.000	0.000	0.000	0.000
300	A	301	HIS	0	0.024	0.030	44.038	0.009	0.009	0.000	0.000	0.000	0.000
301	A	302	TRP	0	0.012	0.012	43.707	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	303	VAL	0	-0.030	-0.002	42.667	0.062	0.062	0.000	0.000	0.000	0.000
303	A	304	ARG	1	0.766	0.850	46.007	6.844	6.844	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.823	-0.915	49.232	-6.099	-6.099	0.000	0.000	0.000	0.000
305	A	306	SER	0	-0.018	-0.035	47.915	0.108	0.108	0.000	0.000	0.000	0.000
306	A	307	PHE	0	0.014	-0.007	45.839	0.033	0.033	0.000	0.000	0.000	0.000
307	A	308	GLN	0	0.043	0.037	50.823	0.149	0.149	0.000	0.000	0.000	0.000
308	A	309	GLU	-1	-0.877	-0.936	52.680	-5.967	-5.967	0.000	0.000	0.000	0.000
309	A	310	VAL	0	-0.047	-0.010	51.159	0.120	0.120	0.000	0.000	0.000	0.000
310	A	311	PHE	0	-0.012	-0.035	50.078	0.095	0.095	0.000	0.000	0.000	0.000
311	A	312	LYS	1	0.816	0.915	55.537	5.654	5.654	0.000	0.000	0.000	0.000
312	A	313	GLN	0	0.021	0.017	56.153	0.028	0.028	0.000	0.000	0.000	0.000
313	A	314	ASP	-1	-0.752	-0.872	56.025	-5.820	-5.820	0.000	0.000	0.000	0.000
314	A	315	PRO	0	-0.034	-0.038	51.316	-0.078	-0.078	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.885	-0.922	52.120	-6.054	-6.054	0.000	0.000	0.000	0.000
316	A	317	GLY	0	-0.009	-0.011	54.176	-0.051	-0.051	0.000	0.000	0.000	0.000
317	A	318	ASP	-1	-0.866	-0.921	56.658	-5.506	-5.506	0.000	0.000	0.000	0.000
318	A	319	LEU	0	-0.045	-0.028	51.596	-0.094	-0.094	0.000	0.000	0.000	0.000
319	A	320	GLY	0	0.060	0.043	50.958	-0.142	-0.142	0.000	0.000	0.000	0.000
320	A	321	MET	0	-0.068	-0.001	47.264	-0.124	-0.124	0.000	0.000	0.000	0.000
321	A	322	ASP	-1	-0.800	-0.889	46.909	-6.614	-6.614	0.000	0.000	0.000	0.000
322	A	323	ILE	0	-0.040	-0.018	41.008	-0.139	-0.139	0.000	0.000	0.000	0.000
323	A	324	VAL	0	-0.014	0.007	39.695	0.067	0.067	0.000	0.000	0.000	0.000
324	A	325	TYR	0	0.035	-0.003	35.297	-0.066	-0.066	0.000	0.000	0.000	0.000
325	A	326	ASP	-1	-0.717	-0.829	35.760	-8.874	-8.874	0.000	0.000	0.000	0.000
326	A	327	VAL	0	0.011	0.015	31.349	0.006	0.006	0.000	0.000	0.000	0.000
327	A	328	ALA	0	0.028	0.015	29.920	-0.045	-0.045	0.000	0.000	0.000	0.000
328	A	329	HIS	0	-0.068	-0.043	25.507	0.025	0.025	0.000	0.000	0.000	0.000
329	A	330	ASN	0	-0.042	-0.009	23.815	-1.090	-1.090	0.000	0.000	0.000	0.000
330	A	331	ILE	0	0.016	-0.004	25.674	0.479	0.479	0.000	0.000	0.000	0.000
331	A	332	GLY	0	0.052	0.018	26.187	-0.478	-0.478	0.000	0.000	0.000	0.000
332	A	333	LYS	1	0.751	0.848	27.777	10.307	10.307	0.000	0.000	0.000	0.000
333	A	334	VAL	0	-0.017	-0.009	29.640	-0.251	-0.251	0.000	0.000	0.000	0.000
334	A	335	GLU	-1	-0.756	-0.849	30.161	-10.362	-10.362	0.000	0.000	0.000	0.000
335	A	336	GLU	-1	-0.882	-0.939	32.205	-8.741	-8.741	0.000	0.000	0.000	0.000
336	A	337	HIS	0	-0.013	-0.028	29.582	-0.110	-0.110	0.000	0.000	0.000	0.000
337	A	338	GLU	-1	-0.895	-0.949	30.958	-9.100	-9.100	0.000	0.000	0.000	0.000
338	A	339	VAL	0	-0.055	-0.045	26.518	-0.572	-0.572	0.000	0.000	0.000	0.000
339	A	340	ASP	-1	-0.871	-0.927	27.367	-11.167	-11.167	0.000	0.000	0.000	0.000
340	A	341	GLY	0	0.025	0.013	29.990	0.272	0.272	0.000	0.000	0.000	0.000
341	A	342	LYS	1	0.845	0.929	30.136	10.647	10.647	0.000	0.000	0.000	0.000
342	A	343	ARG	1	0.919	0.965	32.829	7.975	7.975	0.000	0.000	0.000	0.000
343	A	344	VAL	0	-0.009	0.001	29.125	0.070	0.070	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.993	0.996	32.398	8.768	8.768	0.000	0.000	0.000	0.000
345	A	346	VAL	0	-0.009	-0.012	27.395	-0.189	-0.189	0.000	0.000	0.000	0.000
346	A	347	ILE	0	0.007	0.009	26.475	0.270	0.270	0.000	0.000	0.000	0.000
347	A	348	VAL	0	0.002	-0.004	24.791	-0.644	-0.644	0.000	0.000	0.000	0.000
348	A	349	HIS	0	-0.050	-0.013	21.939	0.296	0.296	0.000	0.000	0.000	0.000
349	A	350	ARG	1	0.806	0.857	22.364	11.116	11.116	0.000	0.000	0.000	0.000
350	A	351	LYS	1	0.846	0.918	16.952	17.680	17.680	0.000	0.000	0.000	0.000
351	A	352	GLY	0	0.021	0.020	20.319	-0.757	-0.757	0.000	0.000	0.000	0.000
352	A	353	ALA	0	-0.046	-0.034	21.441	-0.336	-0.336	0.000	0.000	0.000	0.000
353	A	354	THR	0	-0.012	-0.004	23.462	0.378	0.378	0.000	0.000	0.000	0.000
354	A	355	ARG	1	0.865	0.952	27.077	9.116	9.116	0.000	0.000	0.000	0.000
355	A	356	ALA	0	0.018	-0.006	28.804	0.219	0.219	0.000	0.000	0.000	0.000
356	A	357	PHE	0	-0.015	-0.010	30.648	-0.087	-0.087	0.000	0.000	0.000	0.000
357	A	358	PRO	0	0.030	0.020	33.322	0.073	0.073	0.000	0.000	0.000	0.000
358	A	359	PRO	0	0.017	-0.007	35.295	0.115	0.115	0.000	0.000	0.000	0.000
359	A	360	GLY	0	-0.025	-0.006	38.939	-0.061	-0.061	0.000	0.000	0.000	0.000
360	A	361	HIS	0	0.001	0.003	36.314	0.191	0.191	0.000	0.000	0.000	0.000
361	A	362	GLU	-1	-0.858	-0.949	39.514	-8.085	-8.085	0.000	0.000	0.000	0.000
362	A	363	ALA	0	-0.016	-0.007	37.358	0.129	0.129	0.000	0.000	0.000	0.000
363	A	364	VAL	0	-0.030	-0.005	37.304	-0.188	-0.188	0.000	0.000	0.000	0.000
364	A	365	PRO	0	0.043	0.024	39.777	0.203	0.203	0.000	0.000	0.000	0.000
365	A	366	ARG	1	0.981	0.983	42.892	6.539	6.539	0.000	0.000	0.000	0.000
366	A	367	LEU	0	0.003	0.001	44.535	0.045	0.045	0.000	0.000	0.000	0.000
367	A	368	TYR	0	-0.018	-0.032	40.896	0.015	0.015	0.000	0.000	0.000	0.000
368	A	369	ARG	1	0.834	0.942	41.493	7.300	7.300	0.000	0.000	0.000	0.000
369	A	370	ASP	-1	-0.873	-0.937	41.523	-7.212	-7.212	0.000	0.000	0.000	0.000
370	A	371	VAL	0	-0.021	-0.006	40.513	-0.066	-0.066	0.000	0.000	0.000	0.000
371	A	372	GLY	0	0.007	0.021	37.074	-0.232	-0.232	0.000	0.000	0.000	0.000
372	A	373	GLN	0	-0.040	-0.030	32.374	0.108	0.108	0.000	0.000	0.000	0.000
373	A	374	PRO	0	0.037	0.029	34.992	-0.269	-0.269	0.000	0.000	0.000	0.000
374	A	375	VAL	0	-0.015	-0.001	29.378	-0.192	-0.192	0.000	0.000	0.000	0.000
375	A	376	LEU	0	-0.028	-0.006	32.078	0.095	0.095	0.000	0.000	0.000	0.000
376	A	377	ILE	0	-0.009	-0.009	26.818	-0.362	-0.362	0.000	0.000	0.000	0.000
377	A	378	PRO	0	0.026	0.007	28.160	0.248	0.248	0.000	0.000	0.000	0.000
378	A	379	GLY	0	0.024	0.037	27.043	0.190	0.190	0.000	0.000	0.000	0.000
379	A	380	SER	0	-0.043	-0.038	26.540	-0.085	-0.085	0.000	0.000	0.000	0.000
380	A	381	MET	0	0.003	0.005	28.633	0.393	0.393	0.000	0.000	0.000	0.000
381	A	382	GLY	0	0.027	0.019	31.669	-0.074	-0.074	0.000	0.000	0.000	0.000
382	A	383	THR	0	-0.064	-0.026	27.804	-0.038	-0.038	0.000	0.000	0.000	0.000
383	A	384	ALA	0	0.019	0.013	30.702	0.297	0.297	0.000	0.000	0.000	0.000
384	A	385	SER	0	0.012	0.005	30.586	-0.284	-0.284	0.000	0.000	0.000	0.000
385	A	386	TYR	0	-0.055	-0.083	29.881	0.257	0.257	0.000	0.000	0.000	0.000
386	A	387	ILE	0	-0.016	0.007	32.590	-0.087	-0.087	0.000	0.000	0.000	0.000
387	A	388	LEU	0	-0.019	-0.017	28.627	0.002	0.002	0.000	0.000	0.000	0.000
388	A	389	ALA	0	0.064	0.041	33.023	0.157	0.157	0.000	0.000	0.000	0.000
389	A	390	GLY	0	0.012	-0.003	31.514	-0.380	-0.380	0.000	0.000	0.000	0.000
390	A	391	THR	0	-0.030	-0.034	29.840	0.267	0.267	0.000	0.000	0.000	0.000
391	A	392	GLU	-1	-0.757	-0.877	31.537	-9.529	-9.529	0.000	0.000	0.000	0.000
392	A	393	GLY	0	0.011	0.009	29.153	-0.141	-0.141	0.000	0.000	0.000	0.000
393	A	394	ALA	0	0.035	0.010	26.913	-0.426	-0.426	0.000	0.000	0.000	0.000
394	A	395	MET	0	-0.037	0.003	27.503	-0.414	-0.414	0.000	0.000	0.000	0.000
395	A	396	LYS	1	0.860	0.914	29.062	9.425	9.425	0.000	0.000	0.000	0.000
396	A	397	GLU	-1	-0.800	-0.839	22.093	-14.172	-14.172	0.000	0.000	0.000	0.000
397	A	398	THR	0	-0.003	-0.021	21.862	-0.500	-0.500	0.000	0.000	0.000	0.000
398	A	399	PHE	0	0.025	0.013	22.465	-0.137	-0.137	0.000	0.000	0.000	0.000
399	A	400	GLY	0	0.081	0.041	26.778	0.146	0.146	0.000	0.000	0.000	0.000
400	A	401	SER	0	-0.029	-0.004	24.155	0.272	0.272	0.000	0.000	0.000	0.000
401	A	402	THR	0	0.034	0.020	24.189	-0.398	-0.398	0.000	0.000	0.000	0.000
402	A	403	CYS	0	-0.005	0.003	22.345	-0.129	-0.129	0.000	0.000	0.000	0.000
403	A	404	HIS	0	0.015	0.015	23.019	0.492	0.492	0.000	0.000	0.000	0.000
404	A	405	GLY	0	0.030	0.006	23.390	0.547	0.547	0.000	0.000	0.000	0.000
405	A	406	ALA	0	-0.039	-0.005	23.329	-0.335	-0.335	0.000	0.000	0.000	0.000
406	A	407	GLY	0	0.003	-0.008	19.448	-0.303	-0.303	0.000	0.000	0.000	0.000
407	A	408	ARG	1	0.772	0.874	18.710	14.212	14.212	0.000	0.000	0.000	0.000
408	A	409	VAL	0	0.000	-0.008	16.609	-1.182	-1.182	0.000	0.000	0.000	0.000
409	A	410	LEU	0	-0.023	0.013	17.585	-0.598	-0.598	0.000	0.000	0.000	0.000
410	A	411	SER	0	0.039	0.013	18.006	0.734	0.734	0.000	0.000	0.000	0.000
411	A	412	ARG	1	0.928	0.941	19.790	12.653	12.653	0.000	0.000	0.000	0.000
412	A	413	LYS	1	0.960	0.989	20.069	15.470	15.470	0.000	0.000	0.000	0.000
413	A	414	ALA	0	0.009	0.004	20.321	0.434	0.434	0.000	0.000	0.000	0.000
414	A	415	ALA	0	0.028	0.021	22.442	0.336	0.336	0.000	0.000	0.000	0.000
415	A	416	THR	0	-0.017	-0.029	24.969	0.592	0.592	0.000	0.000	0.000	0.000
416	A	417	ARG	1	0.898	0.954	20.744	14.256	14.256	0.000	0.000	0.000	0.000
417	A	418	GLN	0	-0.016	0.013	24.061	-0.248	-0.248	0.000	0.000	0.000	0.000
418	A	419	TYR	0	0.022	0.013	25.559	0.146	0.146	0.000	0.000	0.000	0.000
419	A	420	ARG	1	0.928	0.952	30.207	9.007	9.007	0.000	0.000	0.000	0.000
420	A	421	GLY	0	0.032	0.026	33.731	0.048	0.048	0.000	0.000	0.000	0.000
421	A	422	ASP	-1	-0.783	-0.897	35.231	-8.316	-8.316	0.000	0.000	0.000	0.000
422	A	423	ARG	1	0.827	0.915	34.926	8.592	8.592	0.000	0.000	0.000	0.000
423	A	424	ILE	0	0.086	0.038	30.725	0.068	0.068	0.000	0.000	0.000	0.000
424	A	425	ARG	1	0.887	0.935	34.469	7.770	7.770	0.000	0.000	0.000	0.000
425	A	426	GLN	0	-0.006	-0.007	37.698	0.184	0.184	0.000	0.000	0.000	0.000
426	A	427	GLU	-1	-0.913	-0.967	32.882	-9.557	-9.557	0.000	0.000	0.000	0.000
427	A	428	LEU	0	-0.046	-0.028	33.391	0.018	0.018	0.000	0.000	0.000	0.000
428	A	429	LEU	0	-0.014	0.008	37.361	0.152	0.152	0.000	0.000	0.000	0.000
429	A	430	ASN	0	0.005	-0.006	39.321	0.324	0.324	0.000	0.000	0.000	0.000
430	A	431	ARG	1	0.826	0.919	33.470	9.322	9.322	0.000	0.000	0.000	0.000
431	A	432	GLY	0	0.003	0.012	39.438	0.010	0.010	0.000	0.000	0.000	0.000
432	A	433	ILE	0	-0.067	-0.023	36.423	0.063	0.063	0.000	0.000	0.000	0.000
433	A	434	TYR	0	-0.073	-0.056	40.445	-0.072	-0.072	0.000	0.000	0.000	0.000
434	A	435	VAL	0	0.019	0.014	36.990	-0.052	-0.052	0.000	0.000	0.000	0.000
435	A	436	ARG	1	0.886	0.955	40.048	7.278	7.278	0.000	0.000	0.000	0.000
436	A	437	ALA	0	0.022	-0.003	37.097	-0.142	-0.142	0.000	0.000	0.000	0.000
437	A	438	ALA	0	0.021	0.031	37.872	0.173	0.173	0.000	0.000	0.000	0.000
438	A	439	SER	0	-0.041	-0.035	35.354	-0.016	-0.016	0.000	0.000	0.000	0.000
439	A	440	MET	0	0.026	0.005	35.569	-0.237	-0.237	0.000	0.000	0.000	0.000
440	A	441	ARG	1	0.991	0.998	32.108	9.152	9.152	0.000	0.000	0.000	0.000
441	A	442	VAL	0	0.027	0.021	30.365	-0.355	-0.355	0.000	0.000	0.000	0.000
442	A	443	VAL	0	0.008	0.005	30.670	-0.248	-0.248	0.000	0.000	0.000	0.000
443	A	444	ALA	0	-0.015	0.003	30.111	-0.079	-0.079	0.000	0.000	0.000	0.000
444	A	445	GLU	-1	-0.876	-0.944	26.707	-11.952	-11.952	0.000	0.000	0.000	0.000
445	A	446	GLU	-1	-0.798	-0.884	25.985	-12.553	-12.553	0.000	0.000	0.000	0.000
446	A	447	ALA	0	0.024	0.031	27.678	0.154	0.154	0.000	0.000	0.000	0.000
447	A	448	PRO	0	0.061	0.020	26.718	-0.503	-0.503	0.000	0.000	0.000	0.000
448	A	449	GLY	0	0.015	0.015	24.938	-0.372	-0.372	0.000	0.000	0.000	0.000
449	A	450	ALA	0	-0.023	-0.014	22.808	-0.587	-0.587	0.000	0.000	0.000	0.000
450	A	451	TYR	0	-0.101	-0.078	21.685	-0.889	-0.889	0.000	0.000	0.000	0.000
451	A	452	LYS	1	0.795	0.904	14.694	19.697	19.697	0.000	0.000	0.000	0.000
452	A	453	ASN	0	0.006	0.001	20.887	0.552	0.552	0.000	0.000	0.000	0.000
453	A	454	VAL	0	0.076	0.036	22.974	-0.409	-0.409	0.000	0.000	0.000	0.000
454	A	455	ASP	-1	-0.800	-0.872	25.206	-10.838	-10.838	0.000	0.000	0.000	0.000
455	A	456	ASN	0	-0.007	-0.009	21.826	0.421	0.421	0.000	0.000	0.000	0.000
456	A	457	VAL	0	-0.043	-0.012	20.117	-0.287	-0.287	0.000	0.000	0.000	0.000
457	A	458	VAL	0	0.035	0.009	22.344	-0.095	-0.095	0.000	0.000	0.000	0.000
458	A	459	LYS	1	0.925	0.975	24.716	12.302	12.302	0.000	0.000	0.000	0.000
459	A	460	VAL	0	-0.009	0.001	19.085	0.095	0.095	0.000	0.000	0.000	0.000
460	A	461	VAL	0	-0.002	-0.013	22.340	-0.099	-0.099	0.000	0.000	0.000	0.000
461	A	462	SER	0	-0.010	0.004	24.108	0.417	0.417	0.000	0.000	0.000	0.000
462	A	463	GLU	-1	-0.967	-0.997	24.206	-12.115	-12.115	0.000	0.000	0.000	0.000
463	A	464	ALA	0	-0.041	-0.013	22.384	0.040	0.040	0.000	0.000	0.000	0.000
464	A	465	GLY	0	0.047	0.038	24.408	0.141	0.141	0.000	0.000	0.000	0.000
465	A	466	ILE	0	-0.063	-0.012	22.498	0.337	0.337	0.000	0.000	0.000	0.000
466	A	467	ALA	0	0.002	-0.008	26.760	-0.018	-0.018	0.000	0.000	0.000	0.000
467	A	468	LYS	1	0.896	0.961	29.032	8.593	8.593	0.000	0.000	0.000	0.000
468	A	469	LEU	0	0.017	0.001	30.421	0.082	0.082	0.000	0.000	0.000	0.000
469	A	470	VAL	0	-0.006	0.017	33.148	0.208	0.208	0.000	0.000	0.000	0.000
470	A	471	ALA	0	0.015	-0.002	35.822	0.263	0.263	0.000	0.000	0.000	0.000
471	A	472	ARG	1	0.794	0.885	33.179	8.702	8.702	0.000	0.000	0.000	0.000
472	A	473	MET	0	0.017	0.007	35.141	0.320	0.320	0.000	0.000	0.000	0.000
473	A	474	ARG	1	0.884	0.921	35.291	7.381	7.381	0.000	0.000	0.000	0.000
474	A	475	PRO	0	-0.003	0.001	34.934	0.286	0.286	0.000	0.000	0.000	0.000
475	A	476	ILE	0	0.002	-0.001	38.111	0.077	0.077	0.000	0.000	0.000	0.000
476	A	477	GLY	0	-0.015	-0.011	40.872	0.163	0.163	0.000	0.000	0.000	0.000
477	A	478	VAL	0	-0.013	-0.002	35.838	-0.140	-0.140	0.000	0.000	0.000	0.000
478	A	479	ALA	0	0.038	0.027	39.043	0.125	0.125	0.000	0.000	0.000	0.000
479	A	480	LYS	1	0.786	0.870	31.335	9.703	9.703	0.000	0.000	0.000	0.000
480	A	481	GLY	-1	-0.723	-0.836	33.837	-9.270	-9.270	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:VAL)