FMO DATABASE

FMODB ID: 6Z8ZZ

Calculation Name: 1KFQ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: calcium ion

Ligand 3-letter code: CA

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1KFQ

Chain ID: A

ChEMBL ID:

UniProt ID: P47244

Base Structure: X-ray

Registration Date: 2025-10-03

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	571
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-12372570.717018
FMO2-HF: Nuclear repulsion	12150649.153644
FMO2-HF: Total energy	-221921.563374
FMO2-MP2: Total energy	-222575.669211

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:GLN)

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

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.
-101.168	-95.818	2.134	-2.794	-4.691	-0.023

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.867 / q_NPA : 0.927

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	VAL	0	-0.004	0.020	3.198	-17.643	-15.287	0.080	-1.195	-1.241	-0.002
4	A	5	ILE	0	-0.005	0.002	5.380	4.429	4.517	-0.001	-0.004	-0.083	0.000
171	A	172	TYR	0	-0.031	-0.040	3.483	-0.242	0.068	0.000	-0.066	-0.244	0.000
176	A	177	HIS	0	-0.082	-0.051	2.678	-18.205	-15.935	2.057	-1.516	-2.811	-0.021
187	A	188	PHE	0	0.010	-0.003	4.348	-8.384	-8.190	-0.001	-0.008	-0.186	0.000
188	A	189	GLU	-1	-0.860	-0.921	4.522	-40.222	-40.090	-0.001	-0.005	-0.126	0.000
5	A	6	PRO	0	0.027	0.015	8.055	1.881	1.881	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.055	0.036	11.458	-0.179	-0.179	0.000	0.000	0.000	0.000
7	A	8	PRO	0	-0.052	-0.018	14.524	0.029	0.029	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.781	0.863	16.649	16.571	16.571	0.000	0.000	0.000	0.000
9	A	10	VAL	0	0.026	0.012	18.813	-0.006	-0.006	0.000	0.000	0.000	0.000
10	A	11	GLN	0	-0.037	-0.005	21.884	-0.553	-0.553	0.000	0.000	0.000	0.000
11	A	12	VAL	0	0.029	0.014	23.671	0.287	0.287	0.000	0.000	0.000	0.000
12	A	13	THR	0	-0.056	-0.050	27.220	-0.126	-0.126	0.000	0.000	0.000	0.000
13	A	14	GLN	0	0.003	0.002	29.232	0.408	0.408	0.000	0.000	0.000	0.000
14	A	15	PRO	0	-0.015	-0.002	32.158	-0.188	-0.188	0.000	0.000	0.000	0.000
15	A	16	TYR	0	-0.006	-0.010	30.123	0.252	0.252	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.001	0.001	35.035	0.040	0.040	0.000	0.000	0.000	0.000
17	A	18	GLY	0	0.016	0.000	37.562	-0.087	-0.087	0.000	0.000	0.000	0.000
18	A	19	GLN	0	-0.025	-0.013	30.518	-0.043	-0.043	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.942	0.971	35.255	7.448	7.448	0.000	0.000	0.000	0.000
20	A	21	PRO	0	-0.041	-0.014	34.252	0.015	0.015	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.028	0.018	36.690	0.242	0.242	0.000	0.000	0.000	0.000
22	A	23	THR	0	-0.014	-0.026	38.428	-0.105	-0.105	0.000	0.000	0.000	0.000
23	A	24	SER	0	-0.011	-0.009	37.176	-0.036	-0.036	0.000	0.000	0.000	0.000
24	A	25	GLY	0	0.019	0.020	33.936	-0.259	-0.259	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.033	-0.002	31.759	0.335	0.335	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.881	0.929	33.373	8.138	8.138	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.826	0.908	33.498	8.805	8.805	0.000	0.000	0.000	0.000
28	A	29	LYS	1	1.006	1.018	34.091	8.265	8.265	0.000	0.000	0.000	0.000
29	A	30	VAL	0	-0.001	0.001	29.614	-0.190	-0.190	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.005	0.004	31.027	-0.215	-0.215	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.822	-0.878	32.818	-8.674	-8.674	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.011	0.000	29.713	-0.149	-0.149	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.058	-0.042	26.724	-0.346	-0.346	0.000	0.000	0.000	0.000
34	A	35	GLN	0	-0.058	-0.016	27.859	0.016	0.016	0.000	0.000	0.000	0.000
35	A	36	PRO	0	0.044	0.023	26.278	-0.336	-0.336	0.000	0.000	0.000	0.000
36	A	37	ASN	0	0.040	0.029	25.522	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	38	TYR	0	-0.035	-0.009	26.576	0.058	0.058	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.038	0.023	22.628	0.206	0.206	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.820	-0.894	21.940	-13.395	-13.395	0.000	0.000	0.000	0.000
40	A	41	ASN	0	0.057	0.029	24.478	-0.332	-0.332	0.000	0.000	0.000	0.000
41	A	42	PHE	0	0.033	0.030	27.877	0.208	0.208	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.008	-0.001	21.952	0.101	0.101	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.009	-0.012	23.552	-0.535	-0.535	0.000	0.000	0.000	0.000
44	A	45	SER	0	-0.015	-0.023	25.690	0.321	0.321	0.000	0.000	0.000	0.000
45	A	46	ILE	0	-0.025	0.006	26.744	0.356	0.356	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.008	-0.020	20.934	0.147	0.147	0.000	0.000	0.000	0.000
47	A	48	ASN	0	-0.009	0.001	26.303	-0.268	-0.268	0.000	0.000	0.000	0.000
48	A	49	THR	0	-0.053	-0.027	29.150	0.471	0.471	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.011	0.022	26.197	0.292	0.292	0.000	0.000	0.000	0.000
50	A	51	ARG	1	0.869	0.921	30.147	9.927	9.927	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.897	0.924	27.748	9.888	9.888	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.825	-0.904	26.462	-10.829	-10.829	0.000	0.000	0.000	0.000
53	A	54	GLU	-1	-0.794	-0.881	26.463	-10.971	-10.971	0.000	0.000	0.000	0.000
54	A	55	LEU	0	0.017	-0.006	22.516	-0.356	-0.356	0.000	0.000	0.000	0.000
55	A	56	LYS	1	0.925	0.977	21.629	13.338	13.338	0.000	0.000	0.000	0.000
56	A	57	PRO	0	-0.007	0.011	21.659	-0.549	-0.549	0.000	0.000	0.000	0.000
57	A	58	LYS	1	0.915	0.954	17.433	16.355	16.355	0.000	0.000	0.000	0.000
58	A	59	ASN	0	-0.013	0.006	19.858	-0.420	-0.420	0.000	0.000	0.000	0.000
59	A	60	VAL	0	0.033	0.016	19.041	-0.963	-0.963	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.002	0.012	19.664	0.890	0.890	0.000	0.000	0.000	0.000
61	A	62	PHE	0	0.023	0.002	20.085	-0.741	-0.741	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.015	-0.013	19.609	0.319	0.319	0.000	0.000	0.000	0.000
63	A	64	GLY	0	0.051	0.016	22.202	-0.324	-0.324	0.000	0.000	0.000	0.000
64	A	65	GLY	0	-0.002	-0.008	24.963	-0.123	-0.123	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.737	-0.843	26.696	-10.540	-10.540	0.000	0.000	0.000	0.000
66	A	67	GLY	0	0.016	0.003	26.092	0.171	0.171	0.000	0.000	0.000	0.000
67	A	68	ARG	1	0.761	0.880	27.180	9.851	9.851	0.000	0.000	0.000	0.000
68	A	69	TYR	0	0.034	0.001	26.055	-0.421	-0.421	0.000	0.000	0.000	0.000
69	A	70	PHE	0	-0.044	-0.022	23.286	0.085	0.085	0.000	0.000	0.000	0.000
70	A	71	ASN	0	0.032	0.006	23.376	-0.339	-0.339	0.000	0.000	0.000	0.000
71	A	72	ARG	1	0.880	0.933	18.873	14.752	14.752	0.000	0.000	0.000	0.000
72	A	73	GLN	0	0.040	0.007	18.677	-0.939	-0.939	0.000	0.000	0.000	0.000
73	A	74	ALA	0	0.012	0.010	19.068	-0.617	-0.617	0.000	0.000	0.000	0.000
74	A	75	ILE	0	0.033	0.029	16.575	-0.280	-0.280	0.000	0.000	0.000	0.000
75	A	76	PHE	0	0.015	0.003	12.023	-0.704	-0.704	0.000	0.000	0.000	0.000
76	A	77	SER	0	-0.091	-0.050	15.655	-0.809	-0.809	0.000	0.000	0.000	0.000
77	A	78	ILE	0	0.029	0.005	17.998	-0.237	-0.237	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.015	-0.003	12.098	-0.191	-0.191	0.000	0.000	0.000	0.000
79	A	80	ARG	1	0.798	0.869	12.470	20.261	20.261	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.022	0.016	15.009	0.011	0.011	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.005	0.003	16.673	0.447	0.447	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.032	-0.027	10.806	-0.279	-0.279	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.006	0.004	14.811	0.203	0.203	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.055	-0.033	17.133	1.270	1.270	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.870	-0.953	17.290	-15.914	-15.914	0.000	0.000	0.000	0.000
86	A	87	ILE	0	0.030	0.039	17.911	0.134	0.134	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.002	-0.004	15.377	-1.019	-1.019	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.861	-0.925	14.144	-19.819	-19.819	0.000	0.000	0.000	0.000
89	A	90	VAL	0	0.007	0.006	14.965	1.280	1.280	0.000	0.000	0.000	0.000
90	A	91	HIS	0	-0.011	-0.005	15.852	-0.420	-0.420	0.000	0.000	0.000	0.000
91	A	92	VAL	0	0.013	0.004	16.693	0.709	0.709	0.000	0.000	0.000	0.000
92	A	93	GLY	0	0.061	0.038	19.385	-0.280	-0.280	0.000	0.000	0.000	0.000
93	A	94	GLN	0	0.002	-0.009	19.554	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.023	-0.023	19.329	0.781	0.781	0.000	0.000	0.000	0.000
95	A	96	GLY	0	-0.039	-0.030	20.635	0.265	0.265	0.000	0.000	0.000	0.000
96	A	97	LEU	0	-0.076	-0.014	21.760	0.626	0.626	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.050	-0.013	24.342	-0.192	-0.192	0.000	0.000	0.000	0.000
98	A	99	SER	0	0.040	0.038	26.707	0.177	0.177	0.000	0.000	0.000	0.000
99	A	100	THR	0	0.007	-0.016	30.033	-0.412	-0.412	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.002	0.000	32.034	-0.144	-0.144	0.000	0.000	0.000	0.000
101	A	102	ALA	0	0.026	0.006	29.410	-0.031	-0.031	0.000	0.000	0.000	0.000
102	A	103	SER	0	-0.039	-0.037	27.663	-0.487	-0.487	0.000	0.000	0.000	0.000
103	A	104	SER	0	-0.034	-0.027	28.655	-0.090	-0.090	0.000	0.000	0.000	0.000
104	A	105	HIS	0	0.003	-0.007	30.994	-0.077	-0.077	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.018	-0.022	21.173	-0.123	-0.123	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.032	-0.016	26.726	-0.223	-0.223	0.000	0.000	0.000	0.000
107	A	108	ARG	1	0.851	0.941	28.001	9.116	9.116	0.000	0.000	0.000	0.000
108	A	109	LYS	1	0.864	0.925	25.960	12.006	12.006	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.010	0.001	23.545	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	111	ASN	0	-0.092	-0.065	26.603	-0.358	-0.358	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.956	-0.967	29.334	-9.351	-9.351	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.884	-0.920	26.912	-11.651	-11.651	0.000	0.000	0.000	0.000
113	A	114	VAL	0	-0.060	-0.032	23.476	-0.116	-0.116	0.000	0.000	0.000	0.000
114	A	115	GLY	0	0.002	0.014	26.910	0.074	0.074	0.000	0.000	0.000	0.000
115	A	116	ASN	0	-0.071	-0.052	21.190	0.375	0.375	0.000	0.000	0.000	0.000
116	A	117	CYS	0	-0.031	0.011	23.710	-0.473	-0.473	0.000	0.000	0.000	0.000
117	A	118	ILE	0	-0.015	-0.023	23.164	0.621	0.621	0.000	0.000	0.000	0.000
118	A	119	GLY	0	0.008	0.000	26.147	0.506	0.506	0.000	0.000	0.000	0.000
119	A	120	GLY	0	0.011	-0.017	24.809	-0.665	-0.665	0.000	0.000	0.000	0.000
120	A	121	ILE	0	-0.037	-0.004	22.851	0.575	0.575	0.000	0.000	0.000	0.000
121	A	122	ILE	0	-0.027	-0.006	25.188	-0.368	-0.368	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.019	-0.016	22.534	0.349	0.349	0.000	0.000	0.000	0.000
123	A	124	THR	0	0.015	-0.020	27.107	0.102	0.102	0.000	0.000	0.000	0.000
124	A	125	ALA	0	0.001	0.010	30.671	0.119	0.119	0.000	0.000	0.000	0.000
125	A	126	SER	0	-0.052	-0.038	33.795	0.494	0.494	0.000	0.000	0.000	0.000
126	A	127	HIS	0	-0.007	-0.015	35.630	-0.132	-0.132	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.066	-0.032	37.081	0.282	0.282	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.085	0.035	36.195	-0.287	-0.287	0.000	0.000	0.000	0.000
129	A	130	GLY	0	0.032	0.030	32.921	-0.173	-0.173	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.041	0.017	31.311	0.213	0.213	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.874	0.937	27.854	10.796	10.796	0.000	0.000	0.000	0.000
132	A	133	GLU	-1	-0.880	-0.917	31.322	-8.520	-8.520	0.000	0.000	0.000	0.000
133	A	134	HIS	0	-0.087	-0.080	34.957	0.260	0.260	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.073	0.065	34.205	0.138	0.138	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.887	-0.940	34.512	-8.540	-8.540	0.000	0.000	0.000	0.000
136	A	137	PHE	0	0.001	-0.015	25.768	-0.238	-0.238	0.000	0.000	0.000	0.000
137	A	138	GLY	0	-0.003	-0.014	30.265	0.379	0.379	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.031	-0.001	25.996	-0.440	-0.440	0.000	0.000	0.000	0.000
139	A	140	LYS	1	0.840	0.921	29.711	10.088	10.088	0.000	0.000	0.000	0.000
140	A	141	PHE	0	-0.002	-0.007	26.281	-0.388	-0.388	0.000	0.000	0.000	0.000
141	A	142	ASN	0	-0.030	-0.024	29.296	0.412	0.412	0.000	0.000	0.000	0.000
142	A	143	VAL	0	0.063	0.030	29.460	-0.422	-0.422	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.895	0.922	27.262	11.224	11.224	0.000	0.000	0.000	0.000
144	A	145	THR	0	0.041	0.026	30.974	-0.160	-0.160	0.000	0.000	0.000	0.000
145	A	146	GLY	0	0.039	0.022	31.452	0.169	0.169	0.000	0.000	0.000	0.000
146	A	147	ALA	0	0.001	0.028	32.489	0.021	0.021	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.002	0.004	33.815	-0.269	-0.269	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.021	0.000	33.185	0.163	0.163	0.000	0.000	0.000	0.000
149	A	150	PRO	0	0.023	0.002	35.066	0.194	0.194	0.000	0.000	0.000	0.000
150	A	151	GLU	-1	-0.936	-0.964	37.942	-7.424	-7.424	0.000	0.000	0.000	0.000
151	A	152	ASP	-1	-0.817	-0.904	39.668	-8.146	-8.146	0.000	0.000	0.000	0.000
152	A	153	PHE	0	0.036	0.008	30.687	-0.143	-0.143	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.021	-0.033	35.249	-0.227	-0.227	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.870	-0.939	36.625	-7.811	-7.811	0.000	0.000	0.000	0.000
155	A	156	GLN	0	-0.080	-0.024	35.379	-0.054	-0.054	0.000	0.000	0.000	0.000
156	A	157	ILE	0	0.015	0.013	31.509	-0.109	-0.109	0.000	0.000	0.000	0.000
157	A	158	TYR	0	0.027	0.008	33.821	-0.064	-0.064	0.000	0.000	0.000	0.000
158	A	159	THR	0	-0.038	-0.031	36.438	0.115	0.115	0.000	0.000	0.000	0.000
159	A	160	HIS	0	-0.029	-0.014	31.845	-0.053	-0.053	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.022	-0.012	31.704	0.009	0.009	0.000	0.000	0.000	0.000
161	A	162	THR	0	-0.036	-0.023	33.477	0.035	0.035	0.000	0.000	0.000	0.000
162	A	163	LYS	1	0.909	0.952	35.264	8.286	8.286	0.000	0.000	0.000	0.000
163	A	164	ILE	0	-0.053	0.003	27.596	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	165	LYS	1	0.985	0.979	31.403	9.223	9.223	0.000	0.000	0.000	0.000
165	A	166	GLU	-1	-0.965	-0.984	26.491	-11.338	-11.338	0.000	0.000	0.000	0.000
166	A	167	TYR	0	-0.002	-0.025	21.444	0.065	0.065	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.003	0.014	20.185	-0.184	-0.184	0.000	0.000	0.000	0.000
168	A	169	THR	0	0.017	-0.010	16.860	-0.105	-0.105	0.000	0.000	0.000	0.000
169	A	170	VAL	0	-0.013	-0.011	12.055	-0.257	-0.257	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.803	-0.865	13.359	-18.024	-18.024	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.821	-0.902	7.036	-25.540	-25.540	0.000	0.000	0.000	0.000
173	A	174	PHE	0	0.047	0.019	7.463	-3.269	-3.269	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.765	-0.855	9.129	-24.254	-24.254	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.793	0.895	6.729	28.908	28.908	0.000	0.000	0.000	0.000
177	A	178	ILE	0	-0.017	0.003	6.469	-1.273	-1.273	0.000	0.000	0.000	0.000
178	A	179	ASN	0	0.007	0.012	9.990	2.563	2.563	0.000	0.000	0.000	0.000
179	A	180	LEU	0	0.058	0.018	12.493	0.565	0.565	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.815	-0.887	15.791	-15.382	-15.382	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.060	-0.021	13.453	-0.247	-0.247	0.000	0.000	0.000	0.000
182	A	183	ILE	0	0.011	0.009	15.357	-1.376	-1.376	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.014	0.012	13.949	-0.221	-0.221	0.000	0.000	0.000	0.000
184	A	185	VAL	0	-0.059	-0.035	11.522	0.909	0.909	0.000	0.000	0.000	0.000
185	A	186	TYR	0	0.016	0.005	8.374	-2.364	-2.364	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.834	0.905	7.174	28.368	28.368	0.000	0.000	0.000	0.000
189	A	190	GLY	0	-0.001	-0.006	6.236	-3.481	-3.481	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.063	-0.034	8.985	1.070	1.070	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.772	0.868	12.239	22.755	22.755	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.036	-0.009	15.226	-0.228	-0.228	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.875	-0.937	18.301	-14.669	-14.669	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.762	0.901	14.796	15.769	15.769	0.000	0.000	0.000	0.000
195	A	196	SER	0	0.050	0.017	11.491	-1.022	-1.022	0.000	0.000	0.000	0.000
196	A	197	HIS	1	0.847	0.917	8.565	26.753	26.753	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.014	0.012	9.321	2.520	2.520	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.845	-0.910	9.257	-28.658	-28.658	0.000	0.000	0.000	0.000
199	A	200	VAL	0	0.037	0.022	10.899	2.100	2.100	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.921	0.976	12.405	16.013	16.013	0.000	0.000	0.000	0.000
201	A	202	VAL	0	0.000	0.015	14.320	0.903	0.903	0.000	0.000	0.000	0.000
202	A	203	VAL	0	-0.017	-0.019	16.842	-0.190	-0.190	0.000	0.000	0.000	0.000
203	A	204	ASP	-1	-0.790	-0.899	20.144	-12.641	-12.641	0.000	0.000	0.000	0.000
204	A	205	THR	0	-0.025	-0.023	23.024	0.411	0.411	0.000	0.000	0.000	0.000
205	A	206	VAL	0	0.033	0.002	25.434	0.490	0.490	0.000	0.000	0.000	0.000
206	A	207	GLN	0	-0.031	0.006	24.482	0.383	0.383	0.000	0.000	0.000	0.000
207	A	208	ASP	-1	-0.863	-0.950	25.537	-12.053	-12.053	0.000	0.000	0.000	0.000
208	A	209	TYR	0	0.012	-0.024	28.860	0.299	0.299	0.000	0.000	0.000	0.000
209	A	210	THR	0	0.000	-0.024	31.254	0.473	0.473	0.000	0.000	0.000	0.000
210	A	211	GLN	0	-0.026	-0.008	30.368	0.295	0.295	0.000	0.000	0.000	0.000
211	A	212	LEU	0	-0.052	-0.016	33.239	0.341	0.341	0.000	0.000	0.000	0.000
212	A	213	MET	0	0.007	0.000	35.145	0.273	0.273	0.000	0.000	0.000	0.000
213	A	214	GLN	0	-0.022	-0.003	35.699	0.170	0.170	0.000	0.000	0.000	0.000
214	A	215	LYS	1	0.919	0.974	36.515	8.896	8.896	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.115	-0.063	38.854	0.218	0.218	0.000	0.000	0.000	0.000
216	A	217	PHE	0	0.021	0.012	40.946	0.195	0.195	0.000	0.000	0.000	0.000
217	A	218	ASP	-1	-0.815	-0.896	42.139	-7.192	-7.192	0.000	0.000	0.000	0.000
218	A	219	PHE	0	0.065	-0.009	37.606	0.019	0.019	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.865	-0.918	42.609	-7.512	-7.512	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.028	-0.014	45.346	0.129	0.129	0.000	0.000	0.000	0.000
221	A	222	LEU	0	-0.019	-0.011	43.192	0.086	0.086	0.000	0.000	0.000	0.000
222	A	223	LYS	1	0.877	0.946	41.234	7.786	7.786	0.000	0.000	0.000	0.000
223	A	224	GLY	0	-0.010	0.018	45.606	0.083	0.083	0.000	0.000	0.000	0.000
224	A	225	LEU	0	-0.038	-0.017	48.200	0.136	0.136	0.000	0.000	0.000	0.000
225	A	226	PHE	0	-0.024	-0.028	43.911	0.072	0.072	0.000	0.000	0.000	0.000
226	A	227	SER	0	-0.037	-0.013	47.352	-0.024	-0.024	0.000	0.000	0.000	0.000
227	A	228	ASN	0	-0.032	-0.017	49.395	0.193	0.193	0.000	0.000	0.000	0.000
228	A	229	LYS	1	0.883	0.929	52.309	5.642	5.642	0.000	0.000	0.000	0.000
229	A	230	ASP	-1	-0.847	-0.899	53.965	-5.617	-5.617	0.000	0.000	0.000	0.000
230	A	231	PHE	0	-0.054	-0.027	47.158	0.023	0.023	0.000	0.000	0.000	0.000
231	A	232	SER	0	0.012	0.006	49.711	-0.054	-0.054	0.000	0.000	0.000	0.000
232	A	233	PHE	0	0.009	0.012	41.759	0.035	0.035	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.852	0.910	44.730	6.878	6.878	0.000	0.000	0.000	0.000
234	A	235	PHE	0	0.023	0.009	37.594	0.038	0.038	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.799	-0.907	40.712	-7.876	-7.876	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.008	-0.012	36.601	-0.026	-0.026	0.000	0.000	0.000	0.000
237	A	238	MET	0	-0.083	-0.022	36.251	-0.209	-0.209	0.000	0.000	0.000	0.000
238	A	239	HIS	0	0.028	0.023	33.982	-0.257	-0.257	0.000	0.000	0.000	0.000
239	A	240	GLY	0	0.040	0.019	32.419	-0.293	-0.293	0.000	0.000	0.000	0.000
240	A	241	VAL	0	-0.032	-0.004	28.591	-0.073	-0.073	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.023	0.006	31.196	-0.131	-0.131	0.000	0.000	0.000	0.000
242	A	243	GLY	0	0.015	0.013	33.055	0.115	0.115	0.000	0.000	0.000	0.000
243	A	244	PRO	0	-0.014	-0.022	28.524	0.133	0.133	0.000	0.000	0.000	0.000
244	A	245	TYR	0	0.034	0.011	28.589	0.105	0.105	0.000	0.000	0.000	0.000
245	A	246	ALA	0	0.019	0.025	33.206	0.179	0.179	0.000	0.000	0.000	0.000
246	A	247	LYS	1	0.875	0.921	30.323	10.410	10.410	0.000	0.000	0.000	0.000
247	A	248	HIS	0	0.010	0.019	31.026	0.176	0.176	0.000	0.000	0.000	0.000
248	A	249	ILE	0	0.016	-0.001	33.512	0.174	0.174	0.000	0.000	0.000	0.000
249	A	250	PHE	0	0.046	0.010	36.671	0.169	0.169	0.000	0.000	0.000	0.000
250	A	251	GLY	0	0.032	0.009	37.226	0.190	0.190	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.105	-0.053	33.005	0.100	0.100	0.000	0.000	0.000	0.000
252	A	253	LEU	0	-0.067	-0.027	33.923	0.093	0.093	0.000	0.000	0.000	0.000
253	A	254	LEU	0	-0.050	-0.024	37.716	0.199	0.199	0.000	0.000	0.000	0.000
254	A	255	GLY	0	0.027	0.028	40.129	0.220	0.220	0.000	0.000	0.000	0.000
255	A	256	CYS	0	-0.055	-0.007	41.111	0.115	0.115	0.000	0.000	0.000	0.000
256	A	257	SER	0	0.011	0.006	41.597	-0.173	-0.173	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.986	0.974	38.571	7.891	7.891	0.000	0.000	0.000	0.000
258	A	259	GLU	-1	-0.854	-0.923	40.349	-6.997	-6.997	0.000	0.000	0.000	0.000
259	A	260	SER	0	-0.049	-0.022	42.661	0.163	0.163	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.043	-0.024	36.894	-0.019	-0.019	0.000	0.000	0.000	0.000
261	A	262	LEU	0	0.046	0.025	38.969	-0.100	-0.100	0.000	0.000	0.000	0.000
262	A	263	ASN	0	-0.011	-0.006	37.113	-0.162	-0.162	0.000	0.000	0.000	0.000
263	A	264	CYS	0	-0.037	-0.019	34.711	-0.141	-0.141	0.000	0.000	0.000	0.000
264	A	265	ASP	-1	-0.872	-0.931	30.959	-10.196	-10.196	0.000	0.000	0.000	0.000
265	A	266	PRO	0	-0.067	-0.034	28.101	0.129	0.129	0.000	0.000	0.000	0.000
266	A	267	SER	0	0.008	-0.009	28.980	-0.360	-0.360	0.000	0.000	0.000	0.000
267	A	268	GLU	-1	-0.893	-0.952	25.067	-12.120	-12.120	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.829	-0.919	29.133	-9.369	-9.369	0.000	0.000	0.000	0.000
269	A	270	PHE	0	-0.058	-0.020	32.078	0.260	0.260	0.000	0.000	0.000	0.000
270	A	271	GLY	0	0.014	0.003	34.340	0.265	0.265	0.000	0.000	0.000	0.000
271	A	272	GLY	0	-0.016	0.001	36.163	0.248	0.248	0.000	0.000	0.000	0.000
272	A	273	GLY	0	-0.015	0.004	38.115	0.248	0.248	0.000	0.000	0.000	0.000
273	A	274	HIS	0	-0.020	-0.023	38.538	-0.106	-0.106	0.000	0.000	0.000	0.000
274	A	275	PRO	0	-0.004	0.012	35.886	0.169	0.169	0.000	0.000	0.000	0.000
275	A	276	ASP	-1	-0.776	-0.913	38.865	-7.492	-7.492	0.000	0.000	0.000	0.000
276	A	277	PRO	0	-0.014	0.001	41.258	0.146	0.146	0.000	0.000	0.000	0.000
277	A	278	ASN	0	0.018	-0.016	43.938	0.244	0.244	0.000	0.000	0.000	0.000
278	A	279	LEU	0	0.036	-0.007	47.557	-0.062	-0.062	0.000	0.000	0.000	0.000
279	A	280	THR	0	-0.011	0.023	48.587	0.108	0.108	0.000	0.000	0.000	0.000
280	A	281	TYR	0	-0.015	-0.013	43.714	0.018	0.018	0.000	0.000	0.000	0.000
281	A	282	ALA	0	0.043	0.027	44.257	-0.073	-0.073	0.000	0.000	0.000	0.000
282	A	283	HIS	1	0.870	0.939	45.558	6.883	6.883	0.000	0.000	0.000	0.000
283	A	284	ASP	-1	-0.860	-0.941	45.421	-6.866	-6.866	0.000	0.000	0.000	0.000
284	A	285	LEU	0	0.003	0.004	45.040	0.082	0.082	0.000	0.000	0.000	0.000
285	A	286	VAL	0	-0.017	-0.013	47.616	0.114	0.114	0.000	0.000	0.000	0.000
286	A	287	GLU	-1	-1.011	-0.988	50.662	-6.127	-6.127	0.000	0.000	0.000	0.000
287	A	288	LEU	0	0.028	0.005	46.737	0.105	0.105	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.042	-0.023	49.226	0.080	0.080	0.000	0.000	0.000	0.000
289	A	290	ASP	-1	-0.719	-0.856	52.691	-5.432	-5.432	0.000	0.000	0.000	0.000
290	A	291	ILE	0	-0.013	-0.001	53.173	0.112	0.112	0.000	0.000	0.000	0.000
291	A	292	HIS	0	-0.038	-0.021	55.607	0.169	0.169	0.000	0.000	0.000	0.000
292	A	293	LYS	1	0.827	0.923	59.254	5.430	5.430	0.000	0.000	0.000	0.000
293	A	294	LYS	1	0.909	0.944	59.029	5.380	5.380	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.919	0.963	54.499	5.806	5.806	0.000	0.000	0.000	0.000
295	A	296	ASP	-1	-0.867	-0.926	59.769	-5.149	-5.149	0.000	0.000	0.000	0.000
296	A	297	VAL	0	0.036	0.021	59.371	-0.103	-0.103	0.000	0.000	0.000	0.000
297	A	298	GLY	0	-0.030	-0.013	58.885	-0.074	-0.074	0.000	0.000	0.000	0.000
298	A	299	THR	0	-0.071	-0.056	56.033	-0.096	-0.096	0.000	0.000	0.000	0.000
299	A	300	VAL	0	-0.006	0.024	54.459	-0.126	-0.126	0.000	0.000	0.000	0.000
300	A	301	PRO	0	0.008	0.001	49.983	0.051	0.051	0.000	0.000	0.000	0.000
301	A	302	GLN	0	0.020	0.009	52.243	0.050	0.050	0.000	0.000	0.000	0.000
302	A	303	PHE	0	0.006	-0.005	45.866	0.047	0.047	0.000	0.000	0.000	0.000
303	A	304	GLY	0	0.012	-0.011	46.875	-0.080	-0.080	0.000	0.000	0.000	0.000
304	A	305	ALA	0	-0.028	-0.004	44.262	0.086	0.086	0.000	0.000	0.000	0.000
305	A	306	ALA	0	0.038	0.037	42.185	-0.129	-0.129	0.000	0.000	0.000	0.000
306	A	307	CYS	0	-0.046	-0.022	38.556	0.053	0.053	0.000	0.000	0.000	0.000
307	A	308	ASP	-1	-0.748	-0.864	37.474	-8.505	-8.505	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.014	0.003	35.034	-0.173	-0.173	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.816	-0.885	32.504	-9.620	-9.620	0.000	0.000	0.000	0.000
310	A	311	ALA	0	0.011	-0.008	33.589	-0.210	-0.210	0.000	0.000	0.000	0.000
311	A	312	ASP	-1	-0.836	-0.921	36.022	-8.361	-8.361	0.000	0.000	0.000	0.000
312	A	313	ARG	1	0.840	0.917	38.004	7.720	7.720	0.000	0.000	0.000	0.000
313	A	314	ASN	0	-0.055	-0.050	40.910	-0.038	-0.038	0.000	0.000	0.000	0.000
314	A	315	MET	0	-0.020	0.020	43.654	0.195	0.195	0.000	0.000	0.000	0.000
315	A	316	ILE	0	-0.019	-0.006	46.271	-0.104	-0.104	0.000	0.000	0.000	0.000
316	A	317	LEU	0	0.002	-0.003	48.944	0.155	0.155	0.000	0.000	0.000	0.000
317	A	318	GLY	0	0.038	-0.005	50.874	-0.088	-0.088	0.000	0.000	0.000	0.000
318	A	319	ARG	1	0.834	0.921	53.267	5.726	5.726	0.000	0.000	0.000	0.000
319	A	320	GLN	0	-0.073	-0.026	55.680	0.169	0.169	0.000	0.000	0.000	0.000
320	A	321	PHE	0	0.034	0.012	55.763	0.103	0.103	0.000	0.000	0.000	0.000
321	A	322	PHE	0	0.033	0.002	51.310	-0.144	-0.144	0.000	0.000	0.000	0.000
322	A	323	VAL	0	-0.024	0.000	52.304	0.120	0.120	0.000	0.000	0.000	0.000
323	A	324	THR	0	0.000	-0.007	52.464	-0.145	-0.145	0.000	0.000	0.000	0.000
324	A	325	PRO	0	0.032	0.006	49.358	0.001	0.001	0.000	0.000	0.000	0.000
325	A	326	SER	0	0.052	0.015	51.223	-0.082	-0.082	0.000	0.000	0.000	0.000
326	A	327	ASP	-1	-0.777	-0.873	54.114	-5.607	-5.607	0.000	0.000	0.000	0.000
327	A	328	SER	0	-0.022	0.002	49.332	0.019	0.019	0.000	0.000	0.000	0.000
328	A	329	LEU	0	-0.004	0.007	50.039	-0.021	-0.021	0.000	0.000	0.000	0.000
329	A	330	ALA	0	-0.004	0.000	51.814	0.004	0.004	0.000	0.000	0.000	0.000
330	A	331	VAL	0	0.039	0.018	54.125	0.065	0.065	0.000	0.000	0.000	0.000
331	A	332	ILE	0	0.008	0.005	48.063	0.008	0.008	0.000	0.000	0.000	0.000
332	A	333	ALA	0	-0.023	-0.013	52.131	-0.016	-0.016	0.000	0.000	0.000	0.000
333	A	334	ALA	0	-0.038	-0.019	54.154	0.055	0.055	0.000	0.000	0.000	0.000
334	A	335	ASN	0	-0.052	-0.041	53.982	0.135	0.135	0.000	0.000	0.000	0.000
335	A	336	ALA	0	0.067	0.047	52.103	-0.086	-0.086	0.000	0.000	0.000	0.000
336	A	337	ASN	0	-0.006	-0.021	51.831	-0.193	-0.193	0.000	0.000	0.000	0.000
337	A	338	LEU	0	-0.057	-0.014	52.672	0.024	0.024	0.000	0.000	0.000	0.000
338	A	339	ILE	0	-0.024	-0.007	46.699	-0.101	-0.101	0.000	0.000	0.000	0.000
339	A	340	PHE	0	-0.022	-0.012	45.963	-0.152	-0.152	0.000	0.000	0.000	0.000
340	A	341	LYS	1	0.947	0.972	41.924	7.716	7.716	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.032	-0.021	48.895	-0.016	-0.016	0.000	0.000	0.000	0.000
342	A	343	GLY	0	0.059	0.042	51.328	0.076	0.076	0.000	0.000	0.000	0.000
343	A	344	LEU	0	-0.051	-0.029	50.703	-0.142	-0.142	0.000	0.000	0.000	0.000
344	A	345	LEU	0	-0.036	-0.012	48.082	0.096	0.096	0.000	0.000	0.000	0.000
345	A	346	GLY	0	0.044	0.016	51.620	0.117	0.117	0.000	0.000	0.000	0.000
346	A	347	ALA	0	-0.033	-0.016	50.936	-0.144	-0.144	0.000	0.000	0.000	0.000
347	A	348	ALA	0	-0.006	-0.005	49.567	0.117	0.117	0.000	0.000	0.000	0.000
348	A	349	ARG	1	0.759	0.850	50.550	5.634	5.634	0.000	0.000	0.000	0.000
349	A	350	SER	0	0.037	0.033	49.738	0.099	0.099	0.000	0.000	0.000	0.000
350	A	351	MET	0	-0.035	-0.008	51.705	0.118	0.118	0.000	0.000	0.000	0.000
351	A	352	PRO	0	0.018	0.010	52.490	0.100	0.100	0.000	0.000	0.000	0.000
352	A	353	THR	0	-0.001	0.032	52.154	0.021	0.021	0.000	0.000	0.000	0.000
353	A	354	SER	0	-0.024	-0.021	54.574	0.069	0.069	0.000	0.000	0.000	0.000
354	A	355	GLY	0	0.000	-0.012	56.842	-0.093	-0.093	0.000	0.000	0.000	0.000
355	A	356	ALA	0	0.026	0.009	57.418	0.070	0.070	0.000	0.000	0.000	0.000
356	A	357	LEU	0	0.017	-0.002	53.322	0.031	0.031	0.000	0.000	0.000	0.000
357	A	358	ASP	-1	-0.757	-0.862	57.083	-5.569	-5.569	0.000	0.000	0.000	0.000
358	A	359	LYS	1	0.830	0.932	59.843	5.040	5.040	0.000	0.000	0.000	0.000
359	A	360	VAL	0	-0.019	0.001	57.634	0.072	0.072	0.000	0.000	0.000	0.000
360	A	361	ALA	0	-0.043	-0.027	57.868	0.035	0.035	0.000	0.000	0.000	0.000
361	A	362	ALA	0	-0.002	-0.007	59.681	0.033	0.033	0.000	0.000	0.000	0.000
362	A	363	LYS	1	0.824	0.922	63.326	5.055	5.055	0.000	0.000	0.000	0.000
363	A	364	ASN	0	-0.011	-0.024	59.340	0.124	0.124	0.000	0.000	0.000	0.000
364	A	365	GLY	0	0.015	0.020	60.832	-0.047	-0.047	0.000	0.000	0.000	0.000
365	A	366	ILE	0	-0.038	-0.004	55.299	-0.064	-0.064	0.000	0.000	0.000	0.000
366	A	367	LYS	1	0.930	0.970	55.157	5.809	5.809	0.000	0.000	0.000	0.000
367	A	368	LEU	0	0.034	0.028	54.964	-0.129	-0.129	0.000	0.000	0.000	0.000
368	A	369	PHE	0	-0.032	-0.033	52.737	0.064	0.064	0.000	0.000	0.000	0.000
369	A	370	GLU	-1	-0.744	-0.868	54.113	-5.619	-5.619	0.000	0.000	0.000	0.000
370	A	371	THR	0	0.013	0.015	49.738	0.050	0.050	0.000	0.000	0.000	0.000
371	A	372	PRO	0	0.012	0.001	50.015	0.034	0.034	0.000	0.000	0.000	0.000
372	A	373	THR	0	0.023	0.004	47.339	-0.016	-0.016	0.000	0.000	0.000	0.000
373	A	374	GLY	0	0.004	0.026	45.292	-0.139	-0.139	0.000	0.000	0.000	0.000
374	A	375	TRP	0	0.062	0.011	40.195	-0.016	-0.016	0.000	0.000	0.000	0.000
375	A	376	LYS	1	0.889	0.946	39.317	8.052	8.052	0.000	0.000	0.000	0.000
376	A	377	PHE	0	0.049	0.027	43.037	-0.002	-0.002	0.000	0.000	0.000	0.000
377	A	378	PHE	0	0.030	0.005	44.327	0.088	0.088	0.000	0.000	0.000	0.000
378	A	379	GLY	0	0.002	0.007	42.149	-0.033	-0.033	0.000	0.000	0.000	0.000
379	A	380	ASN	0	0.027	-0.003	42.793	-0.171	-0.171	0.000	0.000	0.000	0.000
380	A	381	LEU	0	0.013	0.005	45.420	0.041	0.041	0.000	0.000	0.000	0.000
381	A	382	MET	0	-0.067	-0.023	41.742	0.024	0.024	0.000	0.000	0.000	0.000
382	A	383	ASP	-1	-0.862	-0.901	41.007	-8.114	-8.114	0.000	0.000	0.000	0.000
383	A	384	ALA	0	-0.037	-0.013	43.784	0.019	0.019	0.000	0.000	0.000	0.000
384	A	385	GLY	0	-0.021	-0.004	46.294	0.132	0.132	0.000	0.000	0.000	0.000
385	A	386	LEU	0	-0.018	-0.008	47.689	0.139	0.139	0.000	0.000	0.000	0.000
386	A	387	ILE	0	-0.040	-0.021	46.824	0.135	0.135	0.000	0.000	0.000	0.000
387	A	388	ASN	0	-0.011	-0.005	46.204	-0.074	-0.074	0.000	0.000	0.000	0.000
388	A	389	LEU	0	0.001	0.029	46.452	-0.120	-0.120	0.000	0.000	0.000	0.000
389	A	390	CYS	0	-0.041	-0.010	44.678	0.072	0.072	0.000	0.000	0.000	0.000
390	A	391	GLY	0	0.053	0.009	46.905	-0.110	-0.110	0.000	0.000	0.000	0.000
391	A	392	GLU	-1	-0.902	-0.967	45.110	-7.022	-7.022	0.000	0.000	0.000	0.000
392	A	393	GLU	-1	-0.885	-0.957	49.124	-6.423	-6.423	0.000	0.000	0.000	0.000
393	A	394	SER	0	-0.035	-0.002	46.438	-0.027	-0.027	0.000	0.000	0.000	0.000
394	A	395	PHE	0	0.013	-0.026	45.703	-0.141	-0.141	0.000	0.000	0.000	0.000
395	A	396	GLY	0	0.042	0.032	44.181	-0.217	-0.217	0.000	0.000	0.000	0.000
396	A	397	THR	0	-0.011	-0.025	43.846	0.193	0.193	0.000	0.000	0.000	0.000
397	A	398	GLY	0	0.028	0.013	42.455	-0.237	-0.237	0.000	0.000	0.000	0.000
398	A	399	SER	0	-0.010	-0.016	41.979	0.196	0.196	0.000	0.000	0.000	0.000
399	A	400	ASN	0	0.020	-0.004	41.371	-0.229	-0.229	0.000	0.000	0.000	0.000
400	A	401	HIS	0	-0.041	-0.016	37.063	0.033	0.033	0.000	0.000	0.000	0.000
401	A	402	ILE	0	-0.040	-0.017	34.650	-0.327	-0.327	0.000	0.000	0.000	0.000
402	A	403	ARG	1	0.768	0.857	36.048	8.367	8.367	0.000	0.000	0.000	0.000
403	A	404	GLU	-1	-0.750	-0.864	34.296	-9.330	-9.330	0.000	0.000	0.000	0.000
404	A	405	LYS	1	0.803	0.942	37.731	8.190	8.190	0.000	0.000	0.000	0.000
405	A	406	ASP	-1	-0.734	-0.874	37.658	-8.985	-8.985	0.000	0.000	0.000	0.000
406	A	407	GLY	0	0.055	0.038	38.795	0.227	0.227	0.000	0.000	0.000	0.000
407	A	408	ILE	0	0.001	-0.016	36.165	0.171	0.171	0.000	0.000	0.000	0.000
408	A	409	TRP	0	-0.008	-0.009	39.300	0.208	0.208	0.000	0.000	0.000	0.000
409	A	410	ALA	0	0.014	0.008	41.026	0.188	0.188	0.000	0.000	0.000	0.000
410	A	411	VAL	0	-0.005	-0.002	42.232	0.203	0.203	0.000	0.000	0.000	0.000
411	A	412	LEU	0	0.003	0.003	39.106	0.146	0.146	0.000	0.000	0.000	0.000
412	A	413	ALA	0	0.008	0.023	43.667	0.154	0.154	0.000	0.000	0.000	0.000
413	A	414	TRP	0	0.026	-0.008	46.537	0.208	0.208	0.000	0.000	0.000	0.000
414	A	415	LEU	0	-0.019	-0.003	44.064	0.143	0.143	0.000	0.000	0.000	0.000
415	A	416	THR	0	0.008	-0.009	46.214	0.083	0.083	0.000	0.000	0.000	0.000
416	A	417	ILE	0	-0.061	-0.025	48.696	0.149	0.149	0.000	0.000	0.000	0.000
417	A	418	LEU	0	-0.004	-0.004	50.488	0.132	0.132	0.000	0.000	0.000	0.000
418	A	419	ALA	0	0.022	0.012	49.486	0.114	0.114	0.000	0.000	0.000	0.000
419	A	420	HIS	0	0.003	-0.006	50.841	0.195	0.195	0.000	0.000	0.000	0.000
420	A	421	LYS	1	0.869	0.946	54.172	5.808	5.808	0.000	0.000	0.000	0.000
421	A	422	ASN	0	-0.019	-0.010	54.569	0.191	0.191	0.000	0.000	0.000	0.000
422	A	423	LYS	1	0.871	0.954	53.609	5.990	5.990	0.000	0.000	0.000	0.000
423	A	424	ASN	0	-0.080	-0.057	55.981	-0.048	-0.048	0.000	0.000	0.000	0.000
424	A	425	THR	0	-0.008	0.012	59.440	0.093	0.093	0.000	0.000	0.000	0.000
425	A	426	ASP	-1	-0.937	-0.956	60.851	-5.081	-5.081	0.000	0.000	0.000	0.000
426	A	427	HIS	0	-0.045	-0.034	62.414	-0.006	-0.006	0.000	0.000	0.000	0.000
427	A	428	PHE	0	-0.003	-0.013	53.396	-0.092	-0.092	0.000	0.000	0.000	0.000
428	A	429	VAL	0	-0.006	0.010	58.290	0.046	0.046	0.000	0.000	0.000	0.000
429	A	430	THR	0	0.050	0.018	56.798	-0.127	-0.127	0.000	0.000	0.000	0.000
430	A	431	VAL	0	0.052	0.012	52.714	0.024	0.024	0.000	0.000	0.000	0.000
431	A	432	GLU	-1	-0.919	-0.941	56.021	-5.304	-5.304	0.000	0.000	0.000	0.000
432	A	433	GLU	-1	-0.834	-0.906	59.294	-5.182	-5.182	0.000	0.000	0.000	0.000
433	A	434	ILE	0	-0.010	-0.008	55.130	0.051	0.051	0.000	0.000	0.000	0.000
434	A	435	VAL	0	-0.006	-0.009	56.702	0.014	0.014	0.000	0.000	0.000	0.000
435	A	436	THR	0	-0.019	-0.008	59.289	0.092	0.092	0.000	0.000	0.000	0.000
436	A	437	GLN	0	-0.023	-0.019	61.535	0.021	0.021	0.000	0.000	0.000	0.000
437	A	438	TYR	0	-0.044	-0.016	59.479	0.050	0.050	0.000	0.000	0.000	0.000
438	A	439	TRP	0	-0.001	-0.024	59.742	0.088	0.088	0.000	0.000	0.000	0.000
439	A	440	GLN	0	-0.029	-0.020	63.937	0.054	0.054	0.000	0.000	0.000	0.000
440	A	441	GLN	0	0.000	0.027	63.282	0.097	0.097	0.000	0.000	0.000	0.000
441	A	442	PHE	0	-0.039	-0.032	61.478	0.040	0.040	0.000	0.000	0.000	0.000
442	A	443	GLY	0	0.026	0.028	64.975	0.031	0.031	0.000	0.000	0.000	0.000
443	A	444	ARG	1	0.861	0.927	61.654	5.083	5.083	0.000	0.000	0.000	0.000
444	A	445	ASN	0	-0.041	-0.032	61.023	0.110	0.110	0.000	0.000	0.000	0.000
445	A	446	TYR	0	-0.019	-0.025	61.428	-0.107	-0.107	0.000	0.000	0.000	0.000
446	A	447	TYR	0	-0.014	-0.065	55.375	-0.008	-0.008	0.000	0.000	0.000	0.000
447	A	448	SER	0	-0.033	-0.032	58.911	0.016	0.016	0.000	0.000	0.000	0.000
448	A	449	ARG	1	0.800	0.878	52.388	6.082	6.082	0.000	0.000	0.000	0.000
449	A	450	TYR	0	0.042	0.024	58.198	0.031	0.031	0.000	0.000	0.000	0.000
450	A	451	ASP	-1	-0.784	-0.857	54.388	-6.018	-6.018	0.000	0.000	0.000	0.000
451	A	452	TYR	0	0.075	0.024	57.480	0.029	0.029	0.000	0.000	0.000	0.000
452	A	453	GLU	-1	-0.892	-0.962	52.611	-6.138	-6.138	0.000	0.000	0.000	0.000
453	A	454	GLN	0	-0.021	-0.007	51.916	0.121	0.121	0.000	0.000	0.000	0.000
454	A	455	VAL	0	0.013	0.013	56.423	0.107	0.107	0.000	0.000	0.000	0.000
455	A	456	ASP	-1	-0.798	-0.900	58.675	-5.267	-5.267	0.000	0.000	0.000	0.000
456	A	457	SER	0	0.014	0.004	57.516	0.061	0.061	0.000	0.000	0.000	0.000
457	A	458	ALA	0	-0.002	0.008	59.636	0.031	0.031	0.000	0.000	0.000	0.000
458	A	459	GLY	0	0.057	0.033	63.048	0.055	0.055	0.000	0.000	0.000	0.000
459	A	460	ALA	0	0.053	0.020	60.428	0.041	0.041	0.000	0.000	0.000	0.000
460	A	461	ASN	0	-0.066	-0.060	58.767	0.005	0.005	0.000	0.000	0.000	0.000
461	A	462	LYS	1	0.793	0.906	62.706	5.026	5.026	0.000	0.000	0.000	0.000
462	A	463	MET	0	0.046	0.048	62.449	0.046	0.046	0.000	0.000	0.000	0.000
463	A	464	MET	0	-0.025	-0.012	59.850	0.034	0.034	0.000	0.000	0.000	0.000
464	A	465	GLU	-1	-0.851	-0.924	64.100	-4.984	-4.984	0.000	0.000	0.000	0.000
465	A	466	HIS	0	-0.028	-0.008	66.980	0.134	0.134	0.000	0.000	0.000	0.000
466	A	467	LEU	0	0.022	0.032	64.376	0.067	0.067	0.000	0.000	0.000	0.000
467	A	468	LYS	1	0.867	0.925	64.648	4.932	4.932	0.000	0.000	0.000	0.000
468	A	469	THR	0	-0.117	-0.063	68.819	0.073	0.073	0.000	0.000	0.000	0.000
469	A	470	LYS	1	0.899	0.958	71.292	4.416	4.416	0.000	0.000	0.000	0.000
470	A	471	PHE	0	0.028	0.015	65.843	0.011	0.011	0.000	0.000	0.000	0.000
471	A	472	GLN	0	0.068	0.025	71.739	0.065	0.065	0.000	0.000	0.000	0.000
472	A	473	TYR	0	-0.025	-0.007	74.802	0.052	0.052	0.000	0.000	0.000	0.000
473	A	474	PHE	0	0.034	0.011	70.277	0.036	0.036	0.000	0.000	0.000	0.000
474	A	475	GLU	-1	-0.870	-0.934	71.469	-4.520	-4.520	0.000	0.000	0.000	0.000
475	A	476	GLN	0	-0.029	-0.022	74.961	0.052	0.052	0.000	0.000	0.000	0.000
476	A	477	LEU	0	-0.065	-0.002	75.045	0.055	0.055	0.000	0.000	0.000	0.000
477	A	478	LYS	1	0.936	0.958	76.107	4.226	4.226	0.000	0.000	0.000	0.000
478	A	479	GLN	0	0.021	0.005	76.336	-0.038	-0.038	0.000	0.000	0.000	0.000
479	A	480	GLY	0	-0.003	-0.004	73.617	-0.016	-0.016	0.000	0.000	0.000	0.000
480	A	481	ASN	0	-0.047	-0.019	71.711	-0.091	-0.091	0.000	0.000	0.000	0.000
481	A	482	LYS	1	0.835	0.928	64.349	5.043	5.043	0.000	0.000	0.000	0.000
482	A	483	ALA	0	-0.026	-0.020	67.588	-0.064	-0.064	0.000	0.000	0.000	0.000
483	A	484	ASP	-1	-0.773	-0.852	64.047	-5.099	-5.099	0.000	0.000	0.000	0.000
484	A	485	ILE	0	0.009	0.008	60.623	-0.038	-0.038	0.000	0.000	0.000	0.000
485	A	486	TYR	0	-0.057	-0.045	54.414	-0.029	-0.029	0.000	0.000	0.000	0.000
486	A	487	ASP	-1	-0.805	-0.906	57.524	-5.554	-5.554	0.000	0.000	0.000	0.000
487	A	488	TYR	0	-0.068	-0.043	50.435	0.063	0.063	0.000	0.000	0.000	0.000
488	A	489	VAL	0	-0.019	-0.014	54.776	-0.049	-0.049	0.000	0.000	0.000	0.000
489	A	490	ASP	-1	-0.759	-0.881	49.360	-6.589	-6.589	0.000	0.000	0.000	0.000
490	A	491	PRO	0	-0.042	-0.036	51.844	0.043	0.043	0.000	0.000	0.000	0.000
491	A	492	VAL	0	-0.057	-0.012	47.352	0.032	0.032	0.000	0.000	0.000	0.000
492	A	493	ASP	-1	-0.853	-0.936	47.712	-6.652	-6.652	0.000	0.000	0.000	0.000
493	A	494	GLN	0	-0.056	-0.029	50.135	0.144	0.144	0.000	0.000	0.000	0.000
494	A	495	SER	0	-0.030	0.013	49.322	0.152	0.152	0.000	0.000	0.000	0.000
495	A	496	VAL	0	-0.024	-0.030	51.941	0.082	0.082	0.000	0.000	0.000	0.000
496	A	497	SER	0	-0.014	0.007	50.638	-0.027	-0.027	0.000	0.000	0.000	0.000
497	A	498	LYS	1	0.904	0.955	53.108	5.681	5.681	0.000	0.000	0.000	0.000
498	A	499	ASN	0	-0.001	-0.012	55.265	-0.045	-0.045	0.000	0.000	0.000	0.000
499	A	500	GLN	0	-0.036	-0.011	52.103	-0.140	-0.140	0.000	0.000	0.000	0.000
500	A	501	GLY	0	0.007	-0.005	55.507	-0.083	-0.083	0.000	0.000	0.000	0.000
501	A	502	VAL	0	-0.028	0.000	58.318	0.046	0.046	0.000	0.000	0.000	0.000
502	A	503	ARG	1	0.822	0.885	60.021	5.297	5.297	0.000	0.000	0.000	0.000
503	A	504	PHE	0	0.010	0.007	63.702	0.070	0.070	0.000	0.000	0.000	0.000
504	A	505	VAL	0	-0.030	-0.011	64.229	-0.056	-0.056	0.000	0.000	0.000	0.000
505	A	506	PHE	0	0.053	0.013	67.289	0.086	0.086	0.000	0.000	0.000	0.000
506	A	507	GLY	0	0.033	0.016	68.948	-0.058	-0.058	0.000	0.000	0.000	0.000
507	A	508	ASP	-1	-0.841	-0.897	69.874	-4.710	-4.710	0.000	0.000	0.000	0.000
508	A	509	GLY	0	-0.019	-0.007	65.927	-0.061	-0.061	0.000	0.000	0.000	0.000
509	A	510	SER	0	-0.013	-0.011	64.915	-0.112	-0.112	0.000	0.000	0.000	0.000
510	A	511	ARG	1	0.754	0.852	58.175	5.506	5.506	0.000	0.000	0.000	0.000
511	A	512	ILE	0	0.012	0.017	64.060	-0.032	-0.032	0.000	0.000	0.000	0.000
512	A	513	ILE	0	-0.019	-0.013	58.475	0.007	0.007	0.000	0.000	0.000	0.000
513	A	514	PHE	0	0.050	0.021	60.695	-0.041	-0.041	0.000	0.000	0.000	0.000
514	A	515	ARG	1	0.879	0.925	51.449	6.077	6.077	0.000	0.000	0.000	0.000
515	A	516	LEU	0	0.043	0.026	56.299	0.008	0.008	0.000	0.000	0.000	0.000
516	A	517	SER	0	-0.034	-0.012	51.118	-0.126	-0.126	0.000	0.000	0.000	0.000
517	A	518	GLY	0	0.007	0.001	52.812	0.037	0.037	0.000	0.000	0.000	0.000
518	A	519	THR	0	-0.024	-0.023	47.830	-0.001	-0.001	0.000	0.000	0.000	0.000
519	A	520	GLY	0	0.064	0.044	48.795	-0.139	-0.139	0.000	0.000	0.000	0.000
520	A	521	SER	0	-0.010	-0.007	51.082	0.017	0.017	0.000	0.000	0.000	0.000
521	A	522	VAL	0	-0.029	-0.018	52.641	0.087	0.087	0.000	0.000	0.000	0.000
522	A	523	GLY	0	0.035	0.031	55.126	0.127	0.127	0.000	0.000	0.000	0.000
523	A	524	ALA	0	-0.027	-0.021	54.202	-0.137	-0.137	0.000	0.000	0.000	0.000
524	A	525	THR	0	-0.002	-0.003	53.767	0.029	0.029	0.000	0.000	0.000	0.000
525	A	526	ILE	0	0.013	0.009	55.768	-0.048	-0.048	0.000	0.000	0.000	0.000
526	A	527	ARG	1	0.811	0.899	51.441	6.132	6.132	0.000	0.000	0.000	0.000
527	A	528	ILE	0	0.009	0.002	57.643	0.038	0.038	0.000	0.000	0.000	0.000
528	A	529	TYR	0	-0.021	-0.005	53.018	-0.073	-0.073	0.000	0.000	0.000	0.000
529	A	530	PHE	0	0.029	0.009	59.988	0.092	0.092	0.000	0.000	0.000	0.000
530	A	531	GLU	-1	-0.733	-0.837	60.791	-5.493	-5.493	0.000	0.000	0.000	0.000
531	A	532	GLN	0	-0.009	-0.006	63.430	0.067	0.067	0.000	0.000	0.000	0.000
532	A	533	PHE	0	-0.016	-0.016	65.305	-0.052	-0.052	0.000	0.000	0.000	0.000
533	A	534	GLU	-1	-0.840	-0.902	67.169	-4.465	-4.465	0.000	0.000	0.000	0.000
534	A	535	GLN	0	-0.056	-0.024	68.227	-0.059	-0.059	0.000	0.000	0.000	0.000
535	A	536	GLN	0	0.085	0.031	70.076	-0.066	-0.066	0.000	0.000	0.000	0.000
536	A	537	GLN	0	-0.052	-0.027	71.338	0.029	0.029	0.000	0.000	0.000	0.000
537	A	538	ILE	0	0.004	0.012	66.259	-0.043	-0.043	0.000	0.000	0.000	0.000
538	A	539	GLN	0	-0.010	-0.011	66.454	-0.047	-0.047	0.000	0.000	0.000	0.000
539	A	540	HIS	0	-0.009	0.020	68.368	-0.013	-0.013	0.000	0.000	0.000	0.000
540	A	541	GLU	-1	-0.906	-0.950	65.474	-4.970	-4.970	0.000	0.000	0.000	0.000
541	A	542	THR	0	0.015	-0.015	61.614	0.072	0.072	0.000	0.000	0.000	0.000
542	A	543	ALA	0	0.034	0.020	64.792	0.024	0.024	0.000	0.000	0.000	0.000
543	A	544	THR	0	0.008	-0.004	66.815	0.055	0.055	0.000	0.000	0.000	0.000
544	A	545	ALA	0	-0.008	0.005	67.018	0.058	0.058	0.000	0.000	0.000	0.000
545	A	546	LEU	0	-0.013	-0.017	63.101	0.031	0.031	0.000	0.000	0.000	0.000
546	A	547	ALA	0	0.015	0.028	67.757	0.018	0.018	0.000	0.000	0.000	0.000
547	A	548	ASN	0	-0.008	-0.012	70.649	0.047	0.047	0.000	0.000	0.000	0.000
548	A	549	ILE	0	0.016	0.005	66.135	0.029	0.029	0.000	0.000	0.000	0.000
549	A	550	ILE	0	0.017	0.014	65.622	-0.023	-0.023	0.000	0.000	0.000	0.000
550	A	551	LYS	1	0.849	0.903	68.412	4.270	4.270	0.000	0.000	0.000	0.000
551	A	552	LEU	0	0.014	0.009	71.401	0.013	0.013	0.000	0.000	0.000	0.000
552	A	553	GLY	0	0.034	0.017	67.810	0.006	0.006	0.000	0.000	0.000	0.000
553	A	554	LEU	0	0.003	0.011	66.559	-0.030	-0.030	0.000	0.000	0.000	0.000
554	A	555	GLU	-1	-0.863	-0.907	69.477	-4.293	-4.293	0.000	0.000	0.000	0.000
555	A	556	ILE	0	-0.069	-0.029	69.584	0.040	0.040	0.000	0.000	0.000	0.000
556	A	557	SER	0	-0.020	-0.043	66.951	-0.006	-0.006	0.000	0.000	0.000	0.000
557	A	558	ASP	-1	-0.820	-0.913	68.901	-4.464	-4.464	0.000	0.000	0.000	0.000
558	A	559	ILE	0	-0.012	-0.006	62.895	-0.011	-0.011	0.000	0.000	0.000	0.000
559	A	560	ALA	0	0.036	0.028	67.289	-0.038	-0.038	0.000	0.000	0.000	0.000
560	A	561	GLN	0	-0.079	-0.027	69.270	-0.008	-0.008	0.000	0.000	0.000	0.000
561	A	562	PHE	0	-0.041	-0.032	66.944	-0.021	-0.021	0.000	0.000	0.000	0.000
562	A	563	THR	0	-0.071	-0.048	62.983	-0.090	-0.090	0.000	0.000	0.000	0.000
563	A	564	GLY	0	0.006	0.013	65.585	-0.045	-0.045	0.000	0.000	0.000	0.000
564	A	565	ARG	1	0.768	0.888	59.185	5.358	5.358	0.000	0.000	0.000	0.000
565	A	566	ASN	0	0.002	-0.017	66.126	-0.042	-0.042	0.000	0.000	0.000	0.000
566	A	567	GLU	-1	-0.871	-0.927	64.861	-4.816	-4.816	0.000	0.000	0.000	0.000
567	A	568	PRO	0	-0.057	-0.030	61.021	-0.046	-0.046	0.000	0.000	0.000	0.000
568	A	569	THR	0	-0.049	-0.025	56.258	0.056	0.056	0.000	0.000	0.000	0.000
569	A	570	VAL	0	-0.009	-0.005	54.152	-0.035	-0.035	0.000	0.000	0.000	0.000
570	A	571	ILE	0	0.012	0.008	57.514	0.065	0.065	0.000	0.000	0.000	0.000
571	A	572	THR	-1	-0.855	-0.892	53.294	-5.789	-5.789	0.000	0.000	0.000	0.000

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