FMO DATABASE

FMODB ID: G6581

Calculation Name: 1FX0-A-Xray372

Preferred Name: Chloroplast coupling factor 1

Target Type: PROTEIN COMPLEX

Ligand Name:

ligand 3-letter code:

PDB ID: 1FX0

Chain ID: A

ChEMBL ID: CHEMBL2366567

UniProt ID: P06450

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	477
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8563570.611763
FMO2-HF: Nuclear repulsion	8381861.909347
FMO2-HF: Total energy	-181708.702416
FMO2-MP2: Total energy	-182240.351488

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:25:LYS)

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

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.
-122.061	-117.508	0.854	-2.125	-3.281	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.964 / q_NPA : 0.958

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	27	VAL	0	0.001	0.005	3.333	-0.094	2.152	0.021	-1.002	-1.264	-0.002
4	A	28	ASN	0	-0.010	-0.016	3.467	5.657	6.062	0.003	-0.055	-0.353	0.000
5	A	29	THR	0	-0.063	-0.047	2.725	-2.697	-0.755	0.831	-1.054	-1.719	-0.008
6	A	30	GLY	0	0.017	0.004	4.888	-0.665	-0.705	-0.001	-0.014	0.055	0.000
7	A	31	THR	0	-0.035	-0.010	7.155	-0.955	-0.955	0.000	0.000	0.000	0.000
8	A	32	VAL	0	-0.005	0.005	9.457	0.845	0.845	0.000	0.000	0.000	0.000
9	A	33	LEU	0	-0.023	-0.005	13.111	0.358	0.358	0.000	0.000	0.000	0.000
10	A	34	GLN	0	-0.005	-0.010	15.225	0.968	0.968	0.000	0.000	0.000	0.000
11	A	35	VAL	0	0.024	0.005	18.357	-0.531	-0.531	0.000	0.000	0.000	0.000
12	A	36	GLY	0	-0.001	0.004	20.717	0.435	0.435	0.000	0.000	0.000	0.000
13	A	37	ASP	-1	-0.927	-0.965	24.359	-10.244	-10.244	0.000	0.000	0.000	0.000
14	A	38	GLY	0	0.008	0.011	24.416	0.212	0.212	0.000	0.000	0.000	0.000
15	A	39	ILE	0	-0.065	-0.034	21.962	-0.381	-0.381	0.000	0.000	0.000	0.000
16	A	40	ALA	0	0.032	0.013	17.481	0.074	0.074	0.000	0.000	0.000	0.000
17	A	41	ARG	1	0.778	0.874	17.189	13.205	13.205	0.000	0.000	0.000	0.000
18	A	42	ILE	0	0.013	0.009	11.022	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	43	HIS	0	0.037	0.014	8.803	0.923	0.923	0.000	0.000	0.000	0.000
20	A	44	GLY	0	0.017	-0.005	7.634	-1.934	-1.934	0.000	0.000	0.000	0.000
21	A	45	LEU	0	-0.053	-0.023	6.949	1.643	1.643	0.000	0.000	0.000	0.000
22	A	46	ASP	-1	-0.868	-0.942	7.924	-24.642	-24.642	0.000	0.000	0.000	0.000
23	A	47	GLU	-1	-0.907	-0.951	8.039	-31.749	-31.749	0.000	0.000	0.000	0.000
24	A	48	VAL	0	-0.072	-0.016	9.935	1.282	1.282	0.000	0.000	0.000	0.000
25	A	49	MET	0	-0.024	-0.012	12.069	1.588	1.588	0.000	0.000	0.000	0.000
26	A	50	ALA	0	-0.013	-0.012	15.758	0.155	0.155	0.000	0.000	0.000	0.000
27	A	51	GLY	0	0.003	-0.005	18.844	0.391	0.391	0.000	0.000	0.000	0.000
28	A	52	GLU	-1	-0.830	-0.920	12.464	-22.281	-22.281	0.000	0.000	0.000	0.000
29	A	53	LEU	0	-0.026	-0.015	16.618	0.404	0.404	0.000	0.000	0.000	0.000
30	A	54	VAL	0	-0.005	0.017	12.204	-1.297	-1.297	0.000	0.000	0.000	0.000
31	A	55	GLU	-1	-0.812	-0.892	12.279	-22.590	-22.590	0.000	0.000	0.000	0.000
32	A	56	PHE	0	0.032	0.006	11.869	-1.593	-1.593	0.000	0.000	0.000	0.000
33	A	57	GLU	-1	-0.794	-0.865	10.974	-21.885	-21.885	0.000	0.000	0.000	0.000
34	A	58	GLU	-1	-0.876	-0.922	13.798	-13.976	-13.976	0.000	0.000	0.000	0.000
35	A	59	GLY	0	-0.014	-0.008	16.516	0.797	0.797	0.000	0.000	0.000	0.000
36	A	60	THR	0	-0.036	-0.006	17.203	0.888	0.888	0.000	0.000	0.000	0.000
37	A	61	ILE	0	-0.009	-0.015	16.682	-0.959	-0.959	0.000	0.000	0.000	0.000
38	A	62	GLY	0	0.038	0.006	17.343	0.842	0.842	0.000	0.000	0.000	0.000
39	A	63	ILE	0	-0.014	0.000	17.476	-0.714	-0.714	0.000	0.000	0.000	0.000
40	A	64	ALA	0	0.038	0.031	15.250	0.393	0.393	0.000	0.000	0.000	0.000
41	A	65	LEU	0	-0.016	-0.021	17.369	0.474	0.474	0.000	0.000	0.000	0.000
42	A	66	ASN	0	-0.054	-0.039	19.356	0.876	0.876	0.000	0.000	0.000	0.000
43	A	67	LEU	0	0.027	0.033	15.241	-0.281	-0.281	0.000	0.000	0.000	0.000
44	A	68	GLU	-1	-0.756	-0.839	17.800	-12.847	-12.847	0.000	0.000	0.000	0.000
45	A	69	SER	0	-0.004	-0.026	16.602	-0.517	-0.517	0.000	0.000	0.000	0.000
46	A	70	ASN	0	-0.069	-0.021	14.387	-0.495	-0.495	0.000	0.000	0.000	0.000
47	A	71	ASN	0	-0.049	-0.036	13.494	-0.703	-0.703	0.000	0.000	0.000	0.000
48	A	72	VAL	0	0.050	0.039	12.359	0.867	0.867	0.000	0.000	0.000	0.000
49	A	73	GLY	0	0.021	0.006	15.187	0.067	0.067	0.000	0.000	0.000	0.000
50	A	74	VAL	0	-0.020	-0.018	14.927	0.028	0.028	0.000	0.000	0.000	0.000
51	A	75	VAL	0	0.002	-0.004	18.304	0.506	0.506	0.000	0.000	0.000	0.000
52	A	76	LEU	0	0.028	0.027	18.290	-0.372	-0.372	0.000	0.000	0.000	0.000
53	A	77	MET	0	-0.067	-0.027	21.313	0.480	0.480	0.000	0.000	0.000	0.000
54	A	78	GLY	0	0.024	0.002	23.283	0.121	0.121	0.000	0.000	0.000	0.000
55	A	79	ASP	-1	-0.914	-0.954	24.407	-10.795	-10.795	0.000	0.000	0.000	0.000
56	A	80	GLY	0	0.005	-0.015	21.904	-0.332	-0.332	0.000	0.000	0.000	0.000
57	A	81	LEU	0	-0.039	-0.023	22.102	-0.245	-0.245	0.000	0.000	0.000	0.000
58	A	82	MET	0	0.004	0.015	20.681	0.099	0.099	0.000	0.000	0.000	0.000
59	A	83	ILE	0	-0.061	-0.017	16.345	-0.698	-0.698	0.000	0.000	0.000	0.000
60	A	84	GLN	0	-0.013	-0.015	17.068	0.683	0.683	0.000	0.000	0.000	0.000
61	A	85	GLU	-1	-0.967	-0.984	15.869	-14.495	-14.495	0.000	0.000	0.000	0.000
62	A	86	GLY	0	-0.009	-0.010	12.618	0.201	0.201	0.000	0.000	0.000	0.000
63	A	87	SER	0	-0.029	0.000	11.504	-0.924	-0.924	0.000	0.000	0.000	0.000
64	A	88	SER	0	-0.110	-0.097	7.306	-1.000	-1.000	0.000	0.000	0.000	0.000
65	A	89	VAL	0	-0.018	-0.014	8.144	1.892	1.892	0.000	0.000	0.000	0.000
66	A	90	LYS	1	0.787	0.862	7.469	22.630	22.630	0.000	0.000	0.000	0.000
67	A	91	ALA	0	0.064	0.040	7.734	2.937	2.937	0.000	0.000	0.000	0.000
68	A	92	THR	0	-0.062	-0.056	9.633	-0.671	-0.671	0.000	0.000	0.000	0.000
69	A	93	GLY	0	-0.007	-0.006	12.251	0.208	0.208	0.000	0.000	0.000	0.000
70	A	94	ARG	1	0.865	0.933	13.347	20.881	20.881	0.000	0.000	0.000	0.000
71	A	95	ILE	0	0.043	0.031	16.876	0.160	0.160	0.000	0.000	0.000	0.000
72	A	96	ALA	0	0.021	-0.002	19.390	0.228	0.228	0.000	0.000	0.000	0.000
73	A	97	GLN	0	-0.024	-0.003	21.145	0.725	0.725	0.000	0.000	0.000	0.000
74	A	98	ILE	0	-0.023	-0.012	23.660	-0.154	-0.154	0.000	0.000	0.000	0.000
75	A	99	PRO	0	0.033	0.015	25.470	0.207	0.207	0.000	0.000	0.000	0.000
76	A	100	VAL	0	-0.017	0.002	27.976	0.323	0.323	0.000	0.000	0.000	0.000
77	A	101	SER	0	-0.002	-0.018	31.644	-0.084	-0.084	0.000	0.000	0.000	0.000
78	A	102	GLU	-1	-0.720	-0.835	34.684	-7.912	-7.912	0.000	0.000	0.000	0.000
79	A	103	ALA	0	-0.044	-0.015	35.041	0.191	0.191	0.000	0.000	0.000	0.000
80	A	104	TYR	0	-0.015	-0.041	30.672	-0.033	-0.033	0.000	0.000	0.000	0.000
81	A	105	LEU	0	-0.050	-0.014	37.434	0.075	0.075	0.000	0.000	0.000	0.000
82	A	106	GLY	0	0.085	0.054	41.132	0.169	0.169	0.000	0.000	0.000	0.000
83	A	107	ARG	1	0.661	0.791	35.439	8.733	8.733	0.000	0.000	0.000	0.000
84	A	108	VAL	0	-0.001	-0.001	37.896	0.009	0.009	0.000	0.000	0.000	0.000
85	A	109	ILE	0	-0.053	-0.019	32.011	-0.193	-0.193	0.000	0.000	0.000	0.000
86	A	110	ASN	0	0.030	0.013	29.183	-0.151	-0.151	0.000	0.000	0.000	0.000
87	A	111	ALA	0	0.048	0.018	28.656	-0.131	-0.131	0.000	0.000	0.000	0.000
88	A	112	LEU	0	-0.066	-0.036	23.608	-0.233	-0.233	0.000	0.000	0.000	0.000
89	A	113	ALA	0	0.004	-0.005	26.892	-0.307	-0.307	0.000	0.000	0.000	0.000
90	A	114	LYS	1	0.956	0.988	23.721	12.478	12.478	0.000	0.000	0.000	0.000
91	A	115	PRO	0	0.013	0.008	29.804	0.186	0.186	0.000	0.000	0.000	0.000
92	A	116	ILE	0	-0.013	-0.021	32.873	-0.170	-0.170	0.000	0.000	0.000	0.000
93	A	117	ASP	-1	-0.732	-0.840	35.420	-8.259	-8.259	0.000	0.000	0.000	0.000
94	A	118	GLY	0	0.001	0.001	36.593	0.199	0.199	0.000	0.000	0.000	0.000
95	A	119	ARG	1	0.804	0.907	37.557	7.512	7.512	0.000	0.000	0.000	0.000
96	A	120	GLY	0	0.029	0.020	34.884	0.004	0.004	0.000	0.000	0.000	0.000
97	A	121	GLU	-1	-0.929	-0.958	28.146	-11.171	-11.171	0.000	0.000	0.000	0.000
98	A	122	ILE	0	0.010	0.004	29.693	0.380	0.380	0.000	0.000	0.000	0.000
99	A	123	THR	0	0.023	0.014	31.077	-0.354	-0.354	0.000	0.000	0.000	0.000
100	A	124	ALA	0	-0.015	0.016	28.981	0.262	0.262	0.000	0.000	0.000	0.000
101	A	125	SER	0	-0.025	-0.012	29.986	-0.160	-0.160	0.000	0.000	0.000	0.000
102	A	126	GLU	-1	-0.782	-0.858	28.646	-9.949	-9.949	0.000	0.000	0.000	0.000
103	A	127	SER	0	-0.027	-0.035	25.586	-0.289	-0.289	0.000	0.000	0.000	0.000
104	A	128	ARG	1	0.840	0.938	27.531	9.806	9.806	0.000	0.000	0.000	0.000
105	A	129	LEU	0	0.015	0.009	23.458	-0.154	-0.154	0.000	0.000	0.000	0.000
106	A	130	ILE	0	0.045	0.029	24.969	0.465	0.465	0.000	0.000	0.000	0.000
107	A	131	GLU	-1	-0.832	-0.895	26.656	-10.548	-10.548	0.000	0.000	0.000	0.000
108	A	132	SER	0	0.018	0.005	27.396	-0.391	-0.391	0.000	0.000	0.000	0.000
109	A	133	PRO	0	-0.040	-0.022	29.892	0.218	0.218	0.000	0.000	0.000	0.000
110	A	134	ALA	0	0.029	0.021	32.665	0.034	0.034	0.000	0.000	0.000	0.000
111	A	135	PRO	0	0.022	0.017	36.294	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	136	GLY	0	0.061	0.039	39.049	0.126	0.126	0.000	0.000	0.000	0.000
113	A	137	ILE	0	0.012	-0.003	40.373	0.098	0.098	0.000	0.000	0.000	0.000
114	A	138	MET	0	0.002	-0.007	42.293	0.153	0.153	0.000	0.000	0.000	0.000
115	A	139	SER	0	-0.033	-0.016	41.179	0.022	0.022	0.000	0.000	0.000	0.000
116	A	140	ARG	1	0.799	0.888	40.658	7.464	7.464	0.000	0.000	0.000	0.000
117	A	141	ARG	1	0.848	0.918	45.727	6.451	6.451	0.000	0.000	0.000	0.000
118	A	142	SER	0	0.004	0.000	49.179	-0.098	-0.098	0.000	0.000	0.000	0.000
119	A	143	VAL	0	0.020	0.029	49.662	0.012	0.012	0.000	0.000	0.000	0.000
120	A	144	TYR	0	-0.011	-0.012	52.192	0.135	0.135	0.000	0.000	0.000	0.000
121	A	145	GLU	-1	-0.843	-0.909	50.686	-6.250	-6.250	0.000	0.000	0.000	0.000
122	A	146	PRO	0	-0.013	-0.010	53.491	-0.088	-0.088	0.000	0.000	0.000	0.000
123	A	147	LEU	0	-0.033	-0.010	48.915	-0.069	-0.069	0.000	0.000	0.000	0.000
124	A	148	GLN	0	-0.062	-0.032	53.436	0.030	0.030	0.000	0.000	0.000	0.000
125	A	149	THR	0	0.045	-0.008	52.980	-0.053	-0.053	0.000	0.000	0.000	0.000
126	A	150	GLY	0	0.019	0.005	54.936	-0.032	-0.032	0.000	0.000	0.000	0.000
127	A	151	LEU	0	-0.018	0.005	55.432	0.104	0.104	0.000	0.000	0.000	0.000
128	A	152	ILE	0	0.019	-0.001	59.177	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	153	ALA	0	-0.015	-0.018	60.564	0.020	0.020	0.000	0.000	0.000	0.000
130	A	154	ILE	0	-0.001	0.009	55.132	0.013	0.013	0.000	0.000	0.000	0.000
131	A	155	ASP	-1	-0.687	-0.798	57.288	-5.583	-5.583	0.000	0.000	0.000	0.000
132	A	156	ALA	0	-0.014	0.007	59.431	0.041	0.041	0.000	0.000	0.000	0.000
133	A	157	MET	0	-0.038	-0.042	61.374	0.073	0.073	0.000	0.000	0.000	0.000
134	A	158	ILE	0	-0.027	0.007	55.530	0.015	0.015	0.000	0.000	0.000	0.000
135	A	159	PRO	0	-0.029	0.003	56.471	-0.076	-0.076	0.000	0.000	0.000	0.000
136	A	160	VAL	0	0.097	0.045	50.842	-0.077	-0.077	0.000	0.000	0.000	0.000
137	A	161	GLY	0	0.033	-0.007	52.249	0.078	0.078	0.000	0.000	0.000	0.000
138	A	162	ARG	1	0.761	0.857	48.889	6.115	6.115	0.000	0.000	0.000	0.000
139	A	163	GLY	0	0.025	-0.003	45.696	0.034	0.034	0.000	0.000	0.000	0.000
140	A	164	GLN	0	-0.081	-0.030	46.238	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	165	ARG	1	0.733	0.811	42.892	6.940	6.940	0.000	0.000	0.000	0.000
142	A	166	GLU	-1	-0.812	-0.922	46.548	-5.954	-5.954	0.000	0.000	0.000	0.000
143	A	167	LEU	0	-0.017	-0.016	45.805	-0.095	-0.095	0.000	0.000	0.000	0.000
144	A	168	ILE	0	0.013	0.006	48.096	0.171	0.171	0.000	0.000	0.000	0.000
145	A	169	ILE	0	-0.021	-0.012	48.758	-0.127	-0.127	0.000	0.000	0.000	0.000
146	A	170	GLY	0	0.086	0.030	50.440	0.142	0.142	0.000	0.000	0.000	0.000
147	A	171	ASP	-1	-0.766	-0.844	50.418	-5.993	-5.993	0.000	0.000	0.000	0.000
148	A	172	ARG	1	0.961	0.996	49.939	5.821	5.821	0.000	0.000	0.000	0.000
149	A	173	GLN	0	-0.008	-0.021	50.978	0.065	0.065	0.000	0.000	0.000	0.000
150	A	174	THR	0	-0.038	-0.016	52.765	0.136	0.136	0.000	0.000	0.000	0.000
151	A	175	GLY	0	0.022	-0.003	54.059	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	176	LYS	1	0.814	0.904	48.579	6.364	6.364	0.000	0.000	0.000	0.000
153	A	177	THR	0	0.015	-0.002	47.013	0.038	0.038	0.000	0.000	0.000	0.000
154	A	178	ALA	0	-0.027	0.008	49.330	-0.035	-0.035	0.000	0.000	0.000	0.000
155	A	179	VAL	0	0.026	0.014	52.397	0.021	0.021	0.000	0.000	0.000	0.000
156	A	180	ALA	0	0.019	0.017	47.631	0.008	0.008	0.000	0.000	0.000	0.000
157	A	181	THR	0	-0.026	-0.019	49.633	-0.079	-0.079	0.000	0.000	0.000	0.000
158	A	182	ASP	-1	-0.804	-0.913	50.704	-5.717	-5.717	0.000	0.000	0.000	0.000
159	A	183	THR	0	-0.009	-0.019	50.224	0.045	0.045	0.000	0.000	0.000	0.000
160	A	184	ILE	0	-0.017	0.002	45.539	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	185	LEU	0	-0.037	-0.013	49.904	0.008	0.008	0.000	0.000	0.000	0.000
162	A	186	ASN	0	-0.023	-0.011	52.831	0.136	0.136	0.000	0.000	0.000	0.000
163	A	187	GLN	0	-0.080	-0.057	49.134	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	188	GLN	0	0.045	0.022	52.019	-0.081	-0.081	0.000	0.000	0.000	0.000
165	A	189	GLY	0	0.078	0.037	51.310	-0.110	-0.110	0.000	0.000	0.000	0.000
166	A	190	GLN	0	-0.047	-0.032	49.137	0.103	0.103	0.000	0.000	0.000	0.000
167	A	191	ASN	0	-0.037	0.006	49.903	-0.068	-0.068	0.000	0.000	0.000	0.000
168	A	192	VAL	0	0.003	0.002	46.790	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	193	ILE	0	-0.015	0.013	41.634	0.020	0.020	0.000	0.000	0.000	0.000
170	A	194	CYS	0	-0.014	-0.002	44.131	0.037	0.037	0.000	0.000	0.000	0.000
171	A	195	VAL	0	-0.009	-0.006	37.876	-0.166	-0.166	0.000	0.000	0.000	0.000
172	A	196	TYR	0	-0.029	-0.033	40.910	0.134	0.134	0.000	0.000	0.000	0.000
173	A	197	VAL	0	0.016	0.012	36.255	-0.169	-0.169	0.000	0.000	0.000	0.000
174	A	198	ALA	0	-0.023	-0.012	38.405	0.219	0.219	0.000	0.000	0.000	0.000
175	A	199	ILE	0	-0.010	-0.006	35.331	-0.264	-0.264	0.000	0.000	0.000	0.000
176	A	200	GLY	0	0.017	0.009	37.275	0.186	0.186	0.000	0.000	0.000	0.000
177	A	201	GLN	0	-0.011	0.006	38.740	0.207	0.207	0.000	0.000	0.000	0.000
178	A	202	LYS	1	0.987	0.984	40.174	6.823	6.823	0.000	0.000	0.000	0.000
179	A	203	ALA	0	0.074	0.034	39.636	0.060	0.060	0.000	0.000	0.000	0.000
180	A	204	SER	0	-0.002	0.003	41.426	0.007	0.007	0.000	0.000	0.000	0.000
181	A	205	SER	0	0.015	-0.010	44.628	0.069	0.069	0.000	0.000	0.000	0.000
182	A	206	VAL	0	0.049	0.022	40.468	0.093	0.093	0.000	0.000	0.000	0.000
183	A	207	ALA	0	0.027	0.017	43.727	0.050	0.050	0.000	0.000	0.000	0.000
184	A	208	GLN	0	-0.023	-0.008	45.126	0.037	0.037	0.000	0.000	0.000	0.000
185	A	209	VAL	0	0.012	0.020	45.981	0.135	0.135	0.000	0.000	0.000	0.000
186	A	210	VAL	0	0.033	0.005	42.621	0.063	0.063	0.000	0.000	0.000	0.000
187	A	211	THR	0	-0.054	-0.019	45.959	0.006	0.006	0.000	0.000	0.000	0.000
188	A	212	ASN	0	-0.032	-0.025	49.061	0.178	0.178	0.000	0.000	0.000	0.000
189	A	213	PHE	0	0.018	-0.001	46.090	0.093	0.093	0.000	0.000	0.000	0.000
190	A	214	GLN	0	-0.027	-0.019	45.970	-0.086	-0.086	0.000	0.000	0.000	0.000
191	A	215	GLU	-1	-0.891	-0.948	49.722	-5.876	-5.876	0.000	0.000	0.000	0.000
192	A	216	ARG	1	0.827	0.915	52.656	5.925	5.925	0.000	0.000	0.000	0.000
193	A	217	GLY	0	0.042	0.032	51.284	0.027	0.027	0.000	0.000	0.000	0.000
194	A	218	ALA	0	0.047	0.019	49.634	-0.119	-0.119	0.000	0.000	0.000	0.000
195	A	219	MET	0	-0.078	-0.024	43.751	-0.154	-0.154	0.000	0.000	0.000	0.000
196	A	220	GLU	-1	-0.925	-0.960	44.771	-6.672	-6.672	0.000	0.000	0.000	0.000
197	A	221	TYR	0	-0.043	-0.025	44.774	-0.068	-0.068	0.000	0.000	0.000	0.000
198	A	222	THR	0	-0.028	-0.030	43.172	-0.046	-0.046	0.000	0.000	0.000	0.000
199	A	223	ILE	0	-0.029	0.001	36.602	-0.085	-0.085	0.000	0.000	0.000	0.000
200	A	224	VAL	0	-0.006	-0.010	39.061	0.128	0.128	0.000	0.000	0.000	0.000
201	A	225	VAL	0	-0.015	0.007	33.563	-0.177	-0.177	0.000	0.000	0.000	0.000
202	A	226	ALA	0	0.002	-0.005	35.624	0.197	0.197	0.000	0.000	0.000	0.000
203	A	227	GLU	-1	-0.767	-0.887	31.805	-9.635	-9.635	0.000	0.000	0.000	0.000
204	A	228	THR	0	-0.023	-0.021	34.753	0.186	0.186	0.000	0.000	0.000	0.000
205	A	229	ALA	0	-0.036	-0.002	35.488	-0.230	-0.230	0.000	0.000	0.000	0.000
206	A	230	ASP	-1	-0.918	-0.959	35.486	-8.214	-8.214	0.000	0.000	0.000	0.000
207	A	231	SER	0	-0.060	-0.027	31.427	-0.309	-0.309	0.000	0.000	0.000	0.000
208	A	232	PRO	0	0.082	0.043	27.317	0.174	0.174	0.000	0.000	0.000	0.000
209	A	233	ALA	0	0.043	0.008	29.446	-0.085	-0.085	0.000	0.000	0.000	0.000
210	A	234	THR	0	-0.028	-0.046	23.676	0.325	0.325	0.000	0.000	0.000	0.000
211	A	235	LEU	0	-0.023	0.000	25.821	-0.197	-0.197	0.000	0.000	0.000	0.000
212	A	236	GLN	0	-0.015	-0.018	28.748	0.356	0.356	0.000	0.000	0.000	0.000
213	A	237	TYR	0	-0.015	-0.009	27.099	0.154	0.154	0.000	0.000	0.000	0.000
214	A	238	LEU	0	0.031	0.027	25.140	0.157	0.157	0.000	0.000	0.000	0.000
215	A	239	ALA	0	0.064	0.056	29.659	0.082	0.082	0.000	0.000	0.000	0.000
216	A	240	PRO	0	-0.018	-0.018	32.846	0.123	0.123	0.000	0.000	0.000	0.000
217	A	241	TYR	0	-0.044	-0.019	28.870	0.289	0.289	0.000	0.000	0.000	0.000
218	A	242	THR	0	0.023	-0.001	29.343	-0.086	-0.086	0.000	0.000	0.000	0.000
219	A	243	GLY	0	0.028	0.010	31.407	0.094	0.094	0.000	0.000	0.000	0.000
220	A	244	ALA	0	-0.035	-0.015	34.070	0.186	0.186	0.000	0.000	0.000	0.000
221	A	245	ALA	0	0.006	0.011	30.911	0.119	0.119	0.000	0.000	0.000	0.000
222	A	246	LEU	0	-0.015	-0.027	31.891	0.052	0.052	0.000	0.000	0.000	0.000
223	A	247	ALA	0	0.028	0.017	34.782	0.186	0.186	0.000	0.000	0.000	0.000
224	A	248	GLU	-1	-0.768	-0.876	33.129	-9.371	-9.371	0.000	0.000	0.000	0.000
225	A	249	TYR	0	-0.092	-0.057	34.008	-0.056	-0.056	0.000	0.000	0.000	0.000
226	A	250	PHE	0	0.029	0.004	36.082	0.104	0.104	0.000	0.000	0.000	0.000
227	A	251	MET	0	-0.033	0.012	38.656	0.162	0.162	0.000	0.000	0.000	0.000
228	A	252	TYR	0	-0.028	-0.035	35.493	0.160	0.160	0.000	0.000	0.000	0.000
229	A	253	ARG	1	0.780	0.862	34.511	8.918	8.918	0.000	0.000	0.000	0.000
230	A	254	GLU	-1	-0.926	-0.960	40.847	-6.957	-6.957	0.000	0.000	0.000	0.000
231	A	255	ARG	1	0.828	0.923	41.938	7.763	7.763	0.000	0.000	0.000	0.000
232	A	256	HIS	0	-0.005	0.017	44.490	0.000	0.000	0.000	0.000	0.000	0.000
233	A	257	THR	0	0.002	-0.007	40.868	-0.067	-0.067	0.000	0.000	0.000	0.000
234	A	258	LEU	0	0.003	0.008	44.181	0.098	0.098	0.000	0.000	0.000	0.000
235	A	259	ILE	0	-0.027	-0.011	39.004	-0.107	-0.107	0.000	0.000	0.000	0.000
236	A	260	ILE	0	0.010	0.016	42.323	0.129	0.129	0.000	0.000	0.000	0.000
237	A	261	TYR	0	0.010	-0.003	37.206	-0.150	-0.150	0.000	0.000	0.000	0.000
238	A	262	ASP	-1	-0.723	-0.858	41.290	-6.807	-6.807	0.000	0.000	0.000	0.000
239	A	263	ASP	-1	-0.770	-0.891	41.271	-7.182	-7.182	0.000	0.000	0.000	0.000
240	A	264	LEU	0	0.020	-0.009	38.231	-0.210	-0.210	0.000	0.000	0.000	0.000
241	A	265	SER	0	-0.051	-0.027	39.645	-0.136	-0.136	0.000	0.000	0.000	0.000
242	A	266	LYS	1	0.827	0.913	39.105	6.977	6.977	0.000	0.000	0.000	0.000
243	A	267	GLN	0	0.005	0.005	32.903	0.056	0.056	0.000	0.000	0.000	0.000
244	A	268	ALA	0	0.007	0.001	34.830	-0.243	-0.243	0.000	0.000	0.000	0.000
245	A	269	GLN	0	-0.064	-0.045	36.008	-0.042	-0.042	0.000	0.000	0.000	0.000
246	A	270	ALA	0	0.032	0.024	33.054	-0.098	-0.098	0.000	0.000	0.000	0.000
247	A	271	TYR	0	-0.024	-0.042	28.879	-0.301	-0.301	0.000	0.000	0.000	0.000
248	A	272	ARG	1	0.798	0.879	31.459	7.581	7.581	0.000	0.000	0.000	0.000
249	A	273	GLN	0	0.017	0.018	30.815	-0.210	-0.210	0.000	0.000	0.000	0.000
250	A	274	MET	0	0.043	0.044	26.204	-0.280	-0.280	0.000	0.000	0.000	0.000
251	A	275	SER	0	-0.056	-0.037	27.673	-0.167	-0.167	0.000	0.000	0.000	0.000
252	A	276	LEU	0	0.024	0.008	29.200	-0.113	-0.113	0.000	0.000	0.000	0.000
253	A	277	LEU	0	0.003	0.009	27.176	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	278	LEU	0	-0.024	-0.012	22.511	-0.357	-0.357	0.000	0.000	0.000	0.000
255	A	279	ARG	1	0.904	0.969	25.391	10.359	10.359	0.000	0.000	0.000	0.000
256	A	280	ARG	1	0.890	0.946	23.896	11.463	11.463	0.000	0.000	0.000	0.000
257	A	281	PRO	0	0.002	0.001	29.565	0.192	0.192	0.000	0.000	0.000	0.000
258	A	282	PRO	0	-0.001	0.007	33.244	0.010	0.010	0.000	0.000	0.000	0.000
259	A	283	GLY	0	0.034	0.002	35.992	0.100	0.100	0.000	0.000	0.000	0.000
260	A	284	ARG	1	0.922	0.963	39.586	6.825	6.825	0.000	0.000	0.000	0.000
261	A	285	GLU	-1	-0.794	-0.884	41.034	-7.252	-7.252	0.000	0.000	0.000	0.000
262	A	286	ALA	0	0.015	0.015	38.137	-0.107	-0.107	0.000	0.000	0.000	0.000
263	A	287	TYR	0	-0.023	-0.028	36.780	-0.296	-0.296	0.000	0.000	0.000	0.000
264	A	288	PRO	0	0.013	0.019	32.630	0.133	0.133	0.000	0.000	0.000	0.000
265	A	289	GLY	0	0.005	-0.008	34.345	0.182	0.182	0.000	0.000	0.000	0.000
266	A	290	ASP	-1	-0.840	-0.909	30.889	-9.526	-9.526	0.000	0.000	0.000	0.000
267	A	291	VAL	0	0.000	-0.009	34.262	-0.048	-0.048	0.000	0.000	0.000	0.000
268	A	292	PHE	0	0.014	0.016	36.310	0.054	0.054	0.000	0.000	0.000	0.000
269	A	293	TYR	0	0.003	-0.004	33.669	0.062	0.062	0.000	0.000	0.000	0.000
270	A	294	LEU	0	0.003	0.023	32.016	-0.095	-0.095	0.000	0.000	0.000	0.000
271	A	295	HIS	1	0.845	0.926	34.580	8.136	8.136	0.000	0.000	0.000	0.000
272	A	296	SER	0	0.089	0.049	37.872	0.003	0.003	0.000	0.000	0.000	0.000
273	A	297	ARG	1	0.796	0.877	27.903	10.401	10.401	0.000	0.000	0.000	0.000
274	A	298	LEU	0	-0.015	0.000	34.051	-0.263	-0.263	0.000	0.000	0.000	0.000
275	A	299	LEU	0	0.021	-0.005	36.320	0.041	0.041	0.000	0.000	0.000	0.000
276	A	300	GLU	-1	-0.793	-0.858	38.354	-7.256	-7.256	0.000	0.000	0.000	0.000
277	A	301	ARG	1	0.739	0.832	31.067	9.660	9.660	0.000	0.000	0.000	0.000
278	A	302	ALA	0	-0.013	0.014	37.796	-0.012	-0.012	0.000	0.000	0.000	0.000
279	A	303	ALA	0	0.032	0.014	41.218	0.079	0.079	0.000	0.000	0.000	0.000
280	A	304	LYS	1	0.801	0.878	43.695	6.486	6.486	0.000	0.000	0.000	0.000
281	A	305	LEU	0	-0.010	-0.002	40.868	0.005	0.005	0.000	0.000	0.000	0.000
282	A	306	SER	0	-0.007	-0.009	44.990	0.172	0.172	0.000	0.000	0.000	0.000
283	A	307	SER	0	0.045	0.003	46.415	-0.078	-0.078	0.000	0.000	0.000	0.000
284	A	308	LEU	0	-0.090	-0.036	46.013	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	309	LEU	0	-0.058	-0.031	40.322	-0.183	-0.183	0.000	0.000	0.000	0.000
286	A	310	GLY	0	0.102	0.063	43.079	-0.115	-0.115	0.000	0.000	0.000	0.000
287	A	311	GLU	-1	-0.849	-0.931	45.574	-6.314	-6.314	0.000	0.000	0.000	0.000
288	A	312	GLY	0	0.085	0.074	44.067	0.108	0.108	0.000	0.000	0.000	0.000
289	A	313	SER	0	-0.032	-0.035	44.353	0.009	0.009	0.000	0.000	0.000	0.000
290	A	314	MET	0	-0.034	-0.002	37.627	-0.120	-0.120	0.000	0.000	0.000	0.000
291	A	315	THR	0	0.039	0.025	43.392	-0.017	-0.017	0.000	0.000	0.000	0.000
292	A	316	ALA	0	-0.030	-0.009	42.415	-0.133	-0.133	0.000	0.000	0.000	0.000
293	A	317	LEU	0	0.034	0.010	44.162	0.162	0.162	0.000	0.000	0.000	0.000
294	A	318	PRO	0	-0.031	-0.011	42.498	-0.094	-0.094	0.000	0.000	0.000	0.000
295	A	319	ILE	0	0.016	0.020	43.955	0.203	0.203	0.000	0.000	0.000	0.000
296	A	320	VAL	0	-0.028	-0.017	43.744	-0.206	-0.206	0.000	0.000	0.000	0.000
297	A	321	GLU	-1	-0.845	-0.907	45.307	-6.438	-6.438	0.000	0.000	0.000	0.000
298	A	322	THR	0	-0.025	-0.024	46.702	-0.112	-0.112	0.000	0.000	0.000	0.000
299	A	323	GLN	0	-0.024	-0.035	47.508	0.059	0.059	0.000	0.000	0.000	0.000
300	A	324	ALA	0	-0.020	-0.008	51.157	0.044	0.044	0.000	0.000	0.000	0.000
301	A	325	GLY	0	0.049	0.025	54.384	0.089	0.089	0.000	0.000	0.000	0.000
302	A	326	ASP	-1	-0.883	-0.950	51.444	-5.979	-5.979	0.000	0.000	0.000	0.000
303	A	327	VAL	0	-0.037	-0.037	51.126	-0.156	-0.156	0.000	0.000	0.000	0.000
304	A	328	SER	0	-0.029	-0.008	50.731	-0.051	-0.051	0.000	0.000	0.000	0.000
305	A	329	ALA	0	0.040	0.043	47.367	-0.093	-0.093	0.000	0.000	0.000	0.000
306	A	330	TYR	0	-0.035	-0.013	39.931	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	331	ILE	0	0.011	0.004	40.076	-0.037	-0.037	0.000	0.000	0.000	0.000
308	A	332	PRO	0	0.071	0.021	43.259	-0.057	-0.057	0.000	0.000	0.000	0.000
309	A	333	THR	0	-0.003	0.004	46.442	0.069	0.069	0.000	0.000	0.000	0.000
310	A	334	ASN	0	-0.025	-0.025	41.589	0.072	0.072	0.000	0.000	0.000	0.000
311	A	335	VAL	0	0.031	0.022	41.996	-0.040	-0.040	0.000	0.000	0.000	0.000
312	A	336	ILE	0	0.009	0.017	44.386	0.038	0.038	0.000	0.000	0.000	0.000
313	A	337	SER	0	-0.113	-0.067	45.293	0.056	0.056	0.000	0.000	0.000	0.000
314	A	338	ILE	0	-0.054	-0.025	40.734	-0.055	-0.055	0.000	0.000	0.000	0.000
315	A	339	THR	0	-0.052	-0.020	44.745	-0.116	-0.116	0.000	0.000	0.000	0.000
316	A	340	ASP	-1	-0.763	-0.851	46.933	-6.520	-6.520	0.000	0.000	0.000	0.000
317	A	341	GLY	0	0.017	-0.008	49.846	0.177	0.177	0.000	0.000	0.000	0.000
318	A	342	GLN	0	-0.029	0.001	50.486	-0.185	-0.185	0.000	0.000	0.000	0.000
319	A	343	ILE	0	0.038	0.025	52.281	0.144	0.144	0.000	0.000	0.000	0.000
320	A	344	PHE	0	0.018	-0.002	53.550	-0.106	-0.106	0.000	0.000	0.000	0.000
321	A	345	LEU	0	-0.010	0.010	53.166	0.088	0.088	0.000	0.000	0.000	0.000
322	A	346	SER	0	0.008	0.006	55.982	-0.031	-0.031	0.000	0.000	0.000	0.000
323	A	347	ALA	0	0.026	-0.007	57.382	0.043	0.043	0.000	0.000	0.000	0.000
324	A	348	ASP	-1	-0.908	-0.947	59.090	-5.061	-5.061	0.000	0.000	0.000	0.000
325	A	349	LEU	0	-0.016	-0.021	62.411	0.079	0.079	0.000	0.000	0.000	0.000
326	A	350	PHE	0	-0.016	0.015	56.373	0.026	0.026	0.000	0.000	0.000	0.000
327	A	351	ASN	0	0.019	0.000	62.390	-0.025	-0.025	0.000	0.000	0.000	0.000
328	A	352	ALA	0	0.015	0.030	65.616	0.070	0.070	0.000	0.000	0.000	0.000
329	A	353	GLY	0	0.006	-0.005	67.451	0.038	0.038	0.000	0.000	0.000	0.000
330	A	354	ILE	0	-0.018	-0.003	63.319	-0.019	-0.019	0.000	0.000	0.000	0.000
331	A	355	ARG	1	0.870	0.949	59.117	5.105	5.105	0.000	0.000	0.000	0.000
332	A	356	PRO	0	0.070	0.029	58.363	0.048	0.048	0.000	0.000	0.000	0.000
333	A	357	ALA	0	0.034	0.013	58.936	0.059	0.059	0.000	0.000	0.000	0.000
334	A	358	ILE	0	-0.010	-0.012	57.381	-0.067	-0.067	0.000	0.000	0.000	0.000
335	A	359	ASN	0	0.030	0.003	58.734	0.037	0.037	0.000	0.000	0.000	0.000
336	A	360	VAL	0	0.012	-0.013	60.169	-0.050	-0.050	0.000	0.000	0.000	0.000
337	A	361	GLY	0	0.011	0.014	61.972	-0.007	-0.007	0.000	0.000	0.000	0.000
338	A	362	ILE	0	-0.025	-0.007	58.090	0.021	0.021	0.000	0.000	0.000	0.000
339	A	363	SER	0	-0.060	-0.025	56.863	-0.135	-0.135	0.000	0.000	0.000	0.000
340	A	364	VAL	0	-0.013	-0.005	55.938	0.088	0.088	0.000	0.000	0.000	0.000
341	A	365	SER	0	0.014	-0.004	54.492	-0.122	-0.122	0.000	0.000	0.000	0.000
342	A	366	ARG	1	0.831	0.917	51.116	6.225	6.225	0.000	0.000	0.000	0.000
343	A	367	VAL	0	0.001	0.015	51.969	0.039	0.039	0.000	0.000	0.000	0.000
344	A	368	GLY	0	0.043	0.027	54.882	0.090	0.090	0.000	0.000	0.000	0.000
345	A	369	SER	0	-0.048	-0.042	58.124	-0.015	-0.015	0.000	0.000	0.000	0.000
346	A	370	ALA	0	-0.004	0.000	56.734	0.049	0.049	0.000	0.000	0.000	0.000
347	A	371	ALA	0	0.065	0.048	54.848	0.014	0.014	0.000	0.000	0.000	0.000
348	A	372	GLN	0	-0.034	-0.024	56.760	0.064	0.064	0.000	0.000	0.000	0.000
349	A	373	ILE	0	0.051	0.037	59.904	0.045	0.045	0.000	0.000	0.000	0.000
350	A	374	LYS	1	0.952	0.975	62.524	4.720	4.720	0.000	0.000	0.000	0.000
351	A	375	ALA	0	0.072	0.030	66.110	0.061	0.061	0.000	0.000	0.000	0.000
352	A	376	MET	0	0.034	0.033	62.160	0.079	0.079	0.000	0.000	0.000	0.000
353	A	377	LYS	1	0.814	0.899	61.339	5.253	5.253	0.000	0.000	0.000	0.000
354	A	378	LYS	1	0.760	0.880	66.650	4.388	4.388	0.000	0.000	0.000	0.000
355	A	379	VAL	0	0.015	0.006	69.129	0.090	0.090	0.000	0.000	0.000	0.000
356	A	380	ALA	0	0.070	0.031	65.274	0.029	0.029	0.000	0.000	0.000	0.000
357	A	381	GLY	0	-0.046	-0.019	67.198	-0.029	-0.029	0.000	0.000	0.000	0.000
358	A	382	LYS	1	0.908	0.955	68.179	4.359	4.359	0.000	0.000	0.000	0.000
359	A	383	LEU	0	0.058	0.031	66.603	0.014	0.014	0.000	0.000	0.000	0.000
360	A	384	LYS	1	0.869	0.938	62.785	5.055	5.055	0.000	0.000	0.000	0.000
361	A	385	LEU	0	0.013	0.007	67.699	0.007	0.007	0.000	0.000	0.000	0.000
362	A	386	GLU	-1	-0.815	-0.874	70.867	-4.293	-4.293	0.000	0.000	0.000	0.000
363	A	387	LEU	0	0.029	-0.008	67.353	0.019	0.019	0.000	0.000	0.000	0.000
364	A	388	ALA	0	-0.043	-0.010	67.909	-0.015	-0.015	0.000	0.000	0.000	0.000
365	A	389	GLN	0	-0.009	-0.011	69.272	0.058	0.058	0.000	0.000	0.000	0.000
366	A	390	PHE	0	0.008	0.007	72.097	0.030	0.030	0.000	0.000	0.000	0.000
367	A	391	ALA	0	-0.005	0.005	68.357	0.029	0.029	0.000	0.000	0.000	0.000
368	A	392	GLU	-1	-0.960	-0.970	70.409	-4.382	-4.382	0.000	0.000	0.000	0.000
369	A	393	LEU	0	-0.027	-0.021	72.628	0.060	0.060	0.000	0.000	0.000	0.000
370	A	394	GLU	-1	-0.852	-0.912	69.938	-4.515	-4.515	0.000	0.000	0.000	0.000
371	A	395	ALA	0	-0.022	-0.010	72.832	0.029	0.029	0.000	0.000	0.000	0.000
372	A	396	PHE	0	0.017	-0.004	74.458	0.037	0.037	0.000	0.000	0.000	0.000
373	A	397	ALA	0	0.007	0.009	76.779	0.058	0.058	0.000	0.000	0.000	0.000
374	A	398	GLN	0	-0.056	-0.028	73.221	0.048	0.048	0.000	0.000	0.000	0.000
375	A	399	PHE	0	-0.030	-0.018	76.478	0.027	0.027	0.000	0.000	0.000	0.000
376	A	400	ALA	0	0.004	0.022	81.398	0.039	0.039	0.000	0.000	0.000	0.000
377	A	401	SER	0	-0.069	-0.045	83.406	0.022	0.022	0.000	0.000	0.000	0.000
378	A	402	ASP	-1	-0.909	-0.955	86.805	-3.512	-3.512	0.000	0.000	0.000	0.000
379	A	403	LEU	0	-0.021	0.000	82.015	-0.043	-0.043	0.000	0.000	0.000	0.000
380	A	404	ASP	-1	-0.774	-0.849	84.937	-3.757	-3.757	0.000	0.000	0.000	0.000
381	A	405	LYS	1	0.964	0.961	85.501	3.536	3.536	0.000	0.000	0.000	0.000
382	A	406	ALA	0	0.014	0.025	83.751	-0.031	-0.031	0.000	0.000	0.000	0.000
383	A	407	THR	0	0.010	-0.008	80.385	-0.081	-0.081	0.000	0.000	0.000	0.000
384	A	408	GLN	0	-0.056	-0.050	80.945	-0.043	-0.043	0.000	0.000	0.000	0.000
385	A	409	ASN	0	-0.033	-0.031	81.689	-0.005	-0.005	0.000	0.000	0.000	0.000
386	A	410	GLN	0	-0.007	0.001	77.186	-0.091	-0.091	0.000	0.000	0.000	0.000
387	A	411	LEU	0	0.006	-0.001	76.760	-0.055	-0.055	0.000	0.000	0.000	0.000
388	A	412	ALA	0	-0.079	-0.023	77.734	-0.025	-0.025	0.000	0.000	0.000	0.000
389	A	413	ARG	1	0.801	0.882	76.163	4.088	4.088	0.000	0.000	0.000	0.000
390	A	414	GLY	0	0.047	0.007	73.391	-0.050	-0.050	0.000	0.000	0.000	0.000
391	A	415	GLN	0	0.000	-0.019	72.342	-0.119	-0.119	0.000	0.000	0.000	0.000
392	A	416	ARG	1	0.944	0.981	72.735	3.990	3.990	0.000	0.000	0.000	0.000
393	A	417	LEU	0	-0.010	-0.003	70.772	-0.054	-0.054	0.000	0.000	0.000	0.000
394	A	418	ARG	1	0.820	0.891	68.291	4.466	4.466	0.000	0.000	0.000	0.000
395	A	419	GLU	-1	-0.854	-0.937	67.949	-4.458	-4.458	0.000	0.000	0.000	0.000
396	A	420	LEU	0	-0.018	-0.010	68.951	-0.009	-0.009	0.000	0.000	0.000	0.000
397	A	421	LEU	0	-0.051	-0.024	64.201	-0.079	-0.079	0.000	0.000	0.000	0.000
398	A	422	LYN	0	-0.043	0.023	63.736	-0.098	-0.098	0.000	0.000	0.000	0.000
399	A	423	GLN	0	-0.021	-0.021	61.087	0.016	0.016	0.000	0.000	0.000	0.000
400	A	424	PRO	0	-0.032	-0.002	62.225	-0.043	-0.043	0.000	0.000	0.000	0.000
401	A	425	GLN	0	0.005	-0.016	56.385	-0.043	-0.043	0.000	0.000	0.000	0.000
402	A	426	SER	0	-0.085	-0.048	56.071	0.041	0.041	0.000	0.000	0.000	0.000
403	A	427	ALA	0	-0.012	-0.001	57.010	0.002	0.002	0.000	0.000	0.000	0.000
404	A	428	PRO	0	-0.015	0.016	56.101	0.079	0.079	0.000	0.000	0.000	0.000
405	A	429	LEU	0	-0.025	-0.013	59.063	0.068	0.068	0.000	0.000	0.000	0.000
406	A	430	THR	0	0.078	0.015	60.985	-0.098	-0.098	0.000	0.000	0.000	0.000
407	A	431	VAL	0	-0.015	-0.023	60.336	0.080	0.080	0.000	0.000	0.000	0.000
408	A	432	GLU	-1	-0.830	-0.896	62.870	-4.900	-4.900	0.000	0.000	0.000	0.000
409	A	433	GLU	-1	-0.739	-0.854	64.239	-4.908	-4.908	0.000	0.000	0.000	0.000
410	A	434	GLN	0	-0.101	-0.033	59.799	0.094	0.094	0.000	0.000	0.000	0.000
411	A	435	VAL	0	0.006	-0.011	65.630	0.066	0.066	0.000	0.000	0.000	0.000
412	A	436	MET	0	-0.033	-0.004	68.147	0.095	0.095	0.000	0.000	0.000	0.000
413	A	437	THR	0	0.002	-0.001	68.375	0.063	0.063	0.000	0.000	0.000	0.000
414	A	438	ILE	0	-0.005	0.002	67.322	0.064	0.064	0.000	0.000	0.000	0.000
415	A	439	TYR	0	-0.038	-0.022	70.574	0.066	0.066	0.000	0.000	0.000	0.000
416	A	440	THR	0	0.022	-0.010	73.335	0.076	0.076	0.000	0.000	0.000	0.000
417	A	441	GLY	0	0.011	0.010	73.966	0.059	0.059	0.000	0.000	0.000	0.000
418	A	442	THR	0	-0.023	-0.028	72.510	0.029	0.029	0.000	0.000	0.000	0.000
419	A	443	ASN	0	-0.115	-0.056	74.783	0.039	0.039	0.000	0.000	0.000	0.000
420	A	444	GLY	0	0.016	-0.004	77.951	0.058	0.058	0.000	0.000	0.000	0.000
421	A	445	TYR	0	-0.062	-0.024	78.303	0.061	0.061	0.000	0.000	0.000	0.000
422	A	446	LEU	0	0.034	-0.008	74.869	0.029	0.029	0.000	0.000	0.000	0.000
423	A	447	ASP	-1	-0.798	-0.871	79.087	-4.043	-4.043	0.000	0.000	0.000	0.000
424	A	448	SER	0	-0.072	-0.035	81.073	0.009	0.009	0.000	0.000	0.000	0.000
425	A	449	LEU	0	-0.024	-0.002	79.319	0.033	0.033	0.000	0.000	0.000	0.000
426	A	450	GLU	-1	-0.864	-0.925	80.626	-3.890	-3.890	0.000	0.000	0.000	0.000
427	A	451	LEU	0	0.036	0.009	75.504	-0.024	-0.024	0.000	0.000	0.000	0.000
428	A	452	ASP	-1	-0.930	-0.961	75.523	-4.207	-4.207	0.000	0.000	0.000	0.000
429	A	453	GLN	0	-0.125	-0.063	76.754	-0.016	-0.016	0.000	0.000	0.000	0.000
430	A	454	VAL	0	0.028	0.024	73.204	-0.036	-0.036	0.000	0.000	0.000	0.000
431	A	455	ARG	1	0.904	0.912	69.297	4.527	4.527	0.000	0.000	0.000	0.000
432	A	456	LYS	1	0.933	0.968	71.541	4.137	4.137	0.000	0.000	0.000	0.000
433	A	457	TYR	0	0.058	0.020	73.857	-0.024	-0.024	0.000	0.000	0.000	0.000
434	A	458	LEU	0	0.010	0.014	70.042	-0.012	-0.012	0.000	0.000	0.000	0.000
435	A	459	VAL	0	-0.028	-0.007	68.611	-0.044	-0.044	0.000	0.000	0.000	0.000
436	A	460	GLU	-1	-0.850	-0.891	70.901	-4.212	-4.212	0.000	0.000	0.000	0.000
437	A	461	LEU	0	0.019	0.008	74.243	-0.008	-0.008	0.000	0.000	0.000	0.000
438	A	462	ARG	1	0.888	0.939	67.306	4.746	4.746	0.000	0.000	0.000	0.000
439	A	463	THR	0	-0.015	-0.016	70.938	-0.056	-0.056	0.000	0.000	0.000	0.000
440	A	464	TYR	0	-0.062	-0.043	72.002	0.009	0.009	0.000	0.000	0.000	0.000
441	A	465	VAL	0	0.024	0.007	73.119	0.031	0.031	0.000	0.000	0.000	0.000
442	A	466	LYS	1	0.865	0.919	66.423	4.839	4.839	0.000	0.000	0.000	0.000
443	A	467	THR	0	-0.070	-0.031	71.533	-0.025	-0.025	0.000	0.000	0.000	0.000
444	A	468	ASN	0	-0.081	-0.055	74.076	0.051	0.051	0.000	0.000	0.000	0.000
445	A	469	LYS	1	0.839	0.935	75.506	4.103	4.103	0.000	0.000	0.000	0.000
446	A	470	PRO	0	0.041	0.029	71.223	-0.026	-0.026	0.000	0.000	0.000	0.000
447	A	471	GLU	-1	-0.876	-0.939	71.543	-4.258	-4.258	0.000	0.000	0.000	0.000
448	A	472	PHE	0	-0.008	-0.021	73.129	-0.017	-0.017	0.000	0.000	0.000	0.000
449	A	473	GLN	0	-0.021	-0.024	69.107	-0.042	-0.042	0.000	0.000	0.000	0.000
450	A	474	GLU	-1	-0.836	-0.912	68.009	-4.724	-4.724	0.000	0.000	0.000	0.000
451	A	475	ILE	0	0.007	0.037	68.845	-0.046	-0.046	0.000	0.000	0.000	0.000
452	A	476	ILE	0	-0.052	-0.011	68.012	-0.022	-0.022	0.000	0.000	0.000	0.000
453	A	477	SER	0	-0.040	-0.047	64.324	-0.038	-0.038	0.000	0.000	0.000	0.000
454	A	478	SER	0	-0.073	-0.057	65.180	-0.050	-0.050	0.000	0.000	0.000	0.000
455	A	479	THR	0	-0.018	-0.022	66.958	-0.026	-0.026	0.000	0.000	0.000	0.000
456	A	480	LYS	1	0.906	0.964	62.252	5.130	5.130	0.000	0.000	0.000	0.000
457	A	481	THR	0	-0.068	-0.073	66.646	-0.026	-0.026	0.000	0.000	0.000	0.000
458	A	482	PHE	0	0.037	0.033	69.554	0.007	0.007	0.000	0.000	0.000	0.000
459	A	483	THR	0	0.055	0.021	73.029	-0.008	-0.008	0.000	0.000	0.000	0.000
460	A	484	GLU	-1	-0.906	-0.956	75.922	-4.018	-4.018	0.000	0.000	0.000	0.000
461	A	485	GLU	-1	-0.911	-0.954	78.810	-4.077	-4.077	0.000	0.000	0.000	0.000
462	A	486	ALA	0	0.031	0.013	75.199	0.019	0.019	0.000	0.000	0.000	0.000
463	A	487	GLU	-1	-0.852	-0.915	75.655	-4.272	-4.272	0.000	0.000	0.000	0.000
464	A	488	ALA	0	0.017	0.017	78.199	0.023	0.023	0.000	0.000	0.000	0.000
465	A	489	LEU	0	0.023	0.008	79.198	0.018	0.018	0.000	0.000	0.000	0.000
466	A	490	LEU	0	-0.015	-0.007	73.966	-0.020	-0.020	0.000	0.000	0.000	0.000
467	A	491	LYS	1	0.931	0.982	78.566	3.791	3.791	0.000	0.000	0.000	0.000
468	A	492	GLU	-1	-0.869	-0.941	81.620	-3.882	-3.882	0.000	0.000	0.000	0.000
469	A	493	ALA	0	0.000	0.007	78.767	0.016	0.016	0.000	0.000	0.000	0.000
470	A	494	ILE	0	-0.018	-0.020	75.540	-0.002	-0.002	0.000	0.000	0.000	0.000
471	A	495	GLN	0	-0.053	-0.036	79.895	0.005	0.005	0.000	0.000	0.000	0.000
472	A	496	GLU	-1	-0.841	-0.909	83.596	-3.787	-3.787	0.000	0.000	0.000	0.000
473	A	497	GLN	0	-0.088	-0.061	77.411	-0.008	-0.008	0.000	0.000	0.000	0.000
474	A	498	MET	0	-0.013	0.003	79.994	-0.037	-0.037	0.000	0.000	0.000	0.000
475	A	499	GLU	-1	-0.925	-0.954	81.995	-3.718	-3.718	0.000	0.000	0.000	0.000
476	A	500	ARG	1	0.822	0.904	82.733	3.921	3.921	0.000	0.000	0.000	0.000
477	A	501	PHE	0	-0.040	0.011	77.435	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:LYS)