FMO DATABASE

FMODB ID: 396ZL

Calculation Name: 4OE6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4OE6

Chain ID: A

ChEMBL ID:

UniProt ID: P07275

Base Structure: X-ray

Registration Date: 2023-09-20

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	487
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9432256.107654
FMO2-HF: Nuclear repulsion	9241455.549704
FMO2-HF: Total energy	-190800.55795
FMO2-MP2: Total energy	-191361.347177

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:43:ASP)

Summations of interaction energy for fragment #1(A:43:ASP)

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.
-22.303	-26.283	26.754	-12.821	-9.952	0.084

Interaction energy analysis for fragmet #1(A:43:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.837 / q_NPA : -0.903

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	45	ASP	-1	-0.891	-0.945	3.455	30.638	33.028	0.022	-1.033	-1.378	0.004
4	A	46	LEU	0	-0.015	0.000	2.429	-7.619	-5.939	0.607	-0.681	-1.606	0.001
5	A	47	LEU	0	0.034	0.017	4.217	-5.846	-5.399	-0.001	-0.126	-0.320	0.000
6	A	48	ARG	1	0.852	0.900	6.187	-30.957	-30.957	0.000	0.000	0.000	0.000
7	A	49	ALA	0	0.038	0.020	7.496	-3.691	-3.691	0.000	0.000	0.000	0.000
8	A	50	SER	0	-0.005	-0.031	8.587	-1.863	-1.863	0.000	0.000	0.000	0.000
9	A	51	LEU	0	-0.022	-0.022	9.537	-2.657	-2.657	0.000	0.000	0.000	0.000
10	A	52	MET	0	-0.047	-0.027	11.935	-1.859	-1.859	0.000	0.000	0.000	0.000
11	A	53	LYS	1	0.831	0.906	12.476	-23.593	-23.593	0.000	0.000	0.000	0.000
12	A	54	PHE	0	0.011	-0.008	13.309	-1.195	-1.195	0.000	0.000	0.000	0.000
13	A	55	LYN	0	-0.008	0.024	14.631	-0.376	-0.376	0.000	0.000	0.000	0.000
14	A	56	SER	0	-0.036	-0.013	17.892	-0.916	-0.916	0.000	0.000	0.000	0.000
15	A	57	SER	0	-0.034	-0.015	19.640	-0.801	-0.801	0.000	0.000	0.000	0.000
16	A	58	SER	0	-0.028	-0.020	20.971	0.428	0.428	0.000	0.000	0.000	0.000
17	A	59	LEU	0	-0.024	-0.010	19.737	-0.105	-0.105	0.000	0.000	0.000	0.000
18	A	60	GLU	-1	-0.811	-0.897	22.691	11.203	11.203	0.000	0.000	0.000	0.000
19	A	61	VAL	0	-0.036	-0.017	23.385	0.260	0.260	0.000	0.000	0.000	0.000
20	A	62	PRO	0	-0.047	0.006	25.857	-0.424	-0.424	0.000	0.000	0.000	0.000
21	A	63	LEU	0	0.002	-0.009	28.172	0.312	0.312	0.000	0.000	0.000	0.000
22	A	64	VAL	0	-0.039	-0.029	26.717	0.096	0.096	0.000	0.000	0.000	0.000
23	A	65	ILE	0	0.009	0.005	30.142	-0.057	-0.057	0.000	0.000	0.000	0.000
24	A	66	ASN	0	0.034	0.007	33.482	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	67	GLY	0	-0.003	0.010	30.656	-0.164	-0.164	0.000	0.000	0.000	0.000
26	A	68	GLU	-1	-0.958	-0.966	30.873	9.015	9.015	0.000	0.000	0.000	0.000
27	A	69	ARG	1	0.902	0.937	26.113	-11.641	-11.641	0.000	0.000	0.000	0.000
28	A	70	ILE	0	0.022	0.020	30.273	-0.059	-0.059	0.000	0.000	0.000	0.000
29	A	71	TYR	0	0.045	0.021	26.111	0.267	0.267	0.000	0.000	0.000	0.000
30	A	72	ASP	-1	-0.816	-0.922	32.378	9.056	9.056	0.000	0.000	0.000	0.000
31	A	73	ASN	0	-0.081	-0.048	34.775	-0.211	-0.211	0.000	0.000	0.000	0.000
32	A	74	ASN	0	-0.044	-0.025	36.914	-0.238	-0.238	0.000	0.000	0.000	0.000
33	A	75	GLU	-1	-0.878	-0.912	38.791	7.708	7.708	0.000	0.000	0.000	0.000
34	A	76	ARG	1	0.714	0.842	35.963	-8.610	-8.610	0.000	0.000	0.000	0.000
35	A	77	ALA	0	0.012	0.008	36.915	0.044	0.044	0.000	0.000	0.000	0.000
36	A	78	LEU	0	0.032	0.004	30.894	0.197	0.197	0.000	0.000	0.000	0.000
37	A	79	PHE	0	-0.032	-0.018	27.471	-0.221	-0.221	0.000	0.000	0.000	0.000
38	A	80	PRO	0	0.040	0.023	28.409	0.377	0.377	0.000	0.000	0.000	0.000
39	A	81	GLN	0	-0.004	0.012	21.585	-0.080	-0.080	0.000	0.000	0.000	0.000
40	A	82	THR	0	-0.015	-0.017	24.202	0.306	0.306	0.000	0.000	0.000	0.000
41	A	83	ASN	0	-0.015	-0.013	18.336	0.199	0.199	0.000	0.000	0.000	0.000
42	A	84	PRO	0	-0.005	0.024	20.149	-0.507	-0.507	0.000	0.000	0.000	0.000
43	A	85	ALA	0	-0.008	0.001	19.466	-0.531	-0.531	0.000	0.000	0.000	0.000
44	A	86	ASN	0	0.004	-0.015	21.003	-0.746	-0.746	0.000	0.000	0.000	0.000
45	A	87	HIS	1	0.908	0.958	23.012	-11.313	-11.313	0.000	0.000	0.000	0.000
46	A	88	GLN	0	-0.060	-0.028	24.995	-0.737	-0.737	0.000	0.000	0.000	0.000
47	A	89	GLN	0	-0.013	0.005	19.543	0.170	0.170	0.000	0.000	0.000	0.000
48	A	90	VAL	0	0.028	0.009	23.631	0.394	0.394	0.000	0.000	0.000	0.000
49	A	91	LEU	0	-0.008	0.024	18.808	0.249	0.249	0.000	0.000	0.000	0.000
50	A	92	ALA	0	-0.015	-0.010	21.642	0.388	0.388	0.000	0.000	0.000	0.000
51	A	93	ASN	0	-0.054	-0.023	24.070	-0.408	-0.408	0.000	0.000	0.000	0.000
52	A	94	VAL	0	-0.026	-0.015	25.989	0.061	0.061	0.000	0.000	0.000	0.000
53	A	95	THR	0	0.040	0.004	28.541	-0.496	-0.496	0.000	0.000	0.000	0.000
54	A	96	GLN	0	-0.066	-0.020	31.417	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	97	ALA	0	-0.014	-0.017	34.174	-0.241	-0.241	0.000	0.000	0.000	0.000
56	A	98	THR	0	-0.001	-0.021	35.982	-0.200	-0.200	0.000	0.000	0.000	0.000
57	A	99	GLU	-1	-0.901	-0.958	39.704	7.144	7.144	0.000	0.000	0.000	0.000
58	A	100	LYS	1	0.955	0.964	42.024	-7.333	-7.333	0.000	0.000	0.000	0.000
59	A	101	ASP	-1	-0.759	-0.830	36.879	8.511	8.511	0.000	0.000	0.000	0.000
60	A	102	VAL	0	0.030	0.011	37.396	0.169	0.169	0.000	0.000	0.000	0.000
61	A	103	MET	0	-0.006	-0.003	38.840	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	104	ASN	0	-0.007	0.006	38.860	-0.242	-0.242	0.000	0.000	0.000	0.000
63	A	105	ALA	0	0.015	0.009	35.242	0.074	0.074	0.000	0.000	0.000	0.000
64	A	106	VAL	0	0.019	0.012	36.904	0.106	0.106	0.000	0.000	0.000	0.000
65	A	107	LYS	1	0.848	0.900	39.366	-7.453	-7.453	0.000	0.000	0.000	0.000
66	A	108	ALA	0	-0.010	-0.003	36.018	-0.041	-0.041	0.000	0.000	0.000	0.000
67	A	109	ALA	0	0.029	0.022	35.885	0.061	0.061	0.000	0.000	0.000	0.000
68	A	110	LYS	1	0.833	0.907	37.005	-7.405	-7.405	0.000	0.000	0.000	0.000
69	A	111	ASP	-1	-0.874	-0.914	39.718	7.527	7.527	0.000	0.000	0.000	0.000
70	A	112	ALA	0	-0.003	0.004	35.428	-0.066	-0.066	0.000	0.000	0.000	0.000
71	A	113	LYS	1	0.776	0.891	37.475	-8.123	-8.123	0.000	0.000	0.000	0.000
72	A	114	LYS	1	0.905	0.939	38.744	-7.346	-7.346	0.000	0.000	0.000	0.000
73	A	115	ASP	-1	-0.830	-0.910	38.526	7.821	7.821	0.000	0.000	0.000	0.000
74	A	116	TRP	0	0.003	0.003	29.082	0.189	0.189	0.000	0.000	0.000	0.000
75	A	117	TYR	0	-0.028	-0.020	35.538	0.084	0.084	0.000	0.000	0.000	0.000
76	A	118	ASN	0	-0.103	-0.065	37.719	-0.142	-0.142	0.000	0.000	0.000	0.000
77	A	119	LEU	0	-0.001	0.030	31.693	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	120	PRO	0	0.022	0.007	34.476	0.058	0.058	0.000	0.000	0.000	0.000
79	A	121	PHE	0	0.026	0.009	30.172	0.255	0.255	0.000	0.000	0.000	0.000
80	A	122	TYR	0	-0.006	0.013	29.091	0.448	0.448	0.000	0.000	0.000	0.000
81	A	123	ASP	-1	-0.817	-0.924	28.991	10.380	10.380	0.000	0.000	0.000	0.000
82	A	124	ARG	1	0.804	0.903	28.264	-9.000	-9.000	0.000	0.000	0.000	0.000
83	A	125	SER	0	0.007	-0.016	26.792	0.455	0.455	0.000	0.000	0.000	0.000
84	A	126	ALA	0	-0.032	-0.013	24.793	0.643	0.643	0.000	0.000	0.000	0.000
85	A	127	ILE	0	0.007	0.025	23.373	0.642	0.642	0.000	0.000	0.000	0.000
86	A	128	PHE	0	0.029	0.005	22.329	0.638	0.638	0.000	0.000	0.000	0.000
87	A	129	LEU	0	-0.008	-0.006	20.555	0.906	0.906	0.000	0.000	0.000	0.000
88	A	130	LYS	1	0.870	0.939	17.340	-16.086	-16.086	0.000	0.000	0.000	0.000
89	A	131	ALA	0	0.044	0.012	17.904	0.969	0.969	0.000	0.000	0.000	0.000
90	A	132	ALA	0	-0.004	0.000	16.406	1.151	1.151	0.000	0.000	0.000	0.000
91	A	133	ASP	-1	-0.857	-0.908	14.480	21.929	21.929	0.000	0.000	0.000	0.000
92	A	134	LEU	0	-0.010	-0.012	13.138	1.933	1.933	0.000	0.000	0.000	0.000
93	A	135	ILE	0	0.004	0.011	12.664	1.465	1.465	0.000	0.000	0.000	0.000
94	A	136	SER	0	0.009	0.003	10.330	2.684	2.684	0.000	0.000	0.000	0.000
95	A	137	THR	0	-0.050	-0.030	8.793	4.168	4.168	0.000	0.000	0.000	0.000
96	A	138	LYS	1	0.789	0.897	9.117	-15.564	-15.564	0.000	0.000	0.000	0.000
97	A	139	TYR	0	-0.023	-0.051	10.407	0.690	0.690	0.000	0.000	0.000	0.000
98	A	140	ARG	1	0.845	0.933	4.857	-46.143	-46.082	-0.001	-0.002	-0.058	0.000
99	A	141	TYR	0	-0.003	-0.058	1.560	-39.024	-47.582	26.127	-10.979	-6.590	0.079
100	A	142	ASP	-1	-0.787	-0.857	7.443	22.523	22.523	0.000	0.000	0.000	0.000
101	A	143	MET	0	0.028	0.009	11.080	-2.074	-2.074	0.000	0.000	0.000	0.000
102	A	144	LEU	0	-0.004	0.007	6.035	-1.618	-1.618	0.000	0.000	0.000	0.000
103	A	145	ALA	0	-0.002	-0.004	10.142	-2.143	-2.143	0.000	0.000	0.000	0.000
104	A	146	ALA	0	0.013	0.006	11.873	-1.842	-1.842	0.000	0.000	0.000	0.000
105	A	147	THR	0	0.000	-0.015	13.972	-1.403	-1.403	0.000	0.000	0.000	0.000
106	A	148	MET	0	-0.102	-0.030	9.581	0.246	0.246	0.000	0.000	0.000	0.000
107	A	149	LEU	0	-0.052	-0.021	13.976	-1.274	-1.274	0.000	0.000	0.000	0.000
108	A	150	GLY	0	0.015	0.001	16.554	-1.128	-1.128	0.000	0.000	0.000	0.000
109	A	151	GLN	0	0.016	0.009	18.043	-0.266	-0.266	0.000	0.000	0.000	0.000
110	A	152	GLY	0	0.000	0.001	18.279	-0.476	-0.476	0.000	0.000	0.000	0.000
111	A	153	LYS	1	0.793	0.899	14.481	-18.702	-18.702	0.000	0.000	0.000	0.000
112	A	154	ASN	0	0.034	0.010	12.394	2.485	2.485	0.000	0.000	0.000	0.000
113	A	155	VAL	0	0.077	0.007	5.761	-1.059	-1.059	0.000	0.000	0.000	0.000
114	A	156	TYR	0	0.047	0.021	7.582	0.081	0.081	0.000	0.000	0.000	0.000
115	A	157	GLN	0	-0.030	-0.028	10.444	-0.602	-0.602	0.000	0.000	0.000	0.000
116	A	158	ALA	0	-0.015	-0.005	10.807	-1.293	-1.293	0.000	0.000	0.000	0.000
117	A	159	GLU	-1	-0.794	-0.912	6.157	49.102	49.102	0.000	0.000	0.000	0.000
118	A	160	ILE	0	-0.013	0.014	10.234	-1.033	-1.033	0.000	0.000	0.000	0.000
119	A	161	ASP	-1	-0.707	-0.836	13.520	17.405	17.405	0.000	0.000	0.000	0.000
120	A	162	CYS	0	-0.087	-0.032	12.605	0.225	0.225	0.000	0.000	0.000	0.000
121	A	163	ILE	0	0.013	0.011	8.719	0.220	0.220	0.000	0.000	0.000	0.000
122	A	164	THR	0	-0.024	-0.015	11.643	-1.021	-1.021	0.000	0.000	0.000	0.000
123	A	165	GLU	-1	-0.881	-0.957	13.537	16.271	16.271	0.000	0.000	0.000	0.000
124	A	166	LEU	0	-0.044	-0.019	15.525	-1.252	-1.252	0.000	0.000	0.000	0.000
125	A	167	SER	0	-0.025	-0.028	13.885	-1.057	-1.057	0.000	0.000	0.000	0.000
126	A	168	ASP	-1	-0.838	-0.924	16.575	17.425	17.425	0.000	0.000	0.000	0.000
127	A	169	PHE	0	-0.018	-0.004	18.766	-1.051	-1.051	0.000	0.000	0.000	0.000
128	A	170	PHE	0	-0.019	-0.011	19.302	-0.837	-0.837	0.000	0.000	0.000	0.000
129	A	171	ARG	1	0.874	0.931	14.039	-20.609	-20.609	0.000	0.000	0.000	0.000
130	A	172	TYR	0	0.003	0.002	20.488	-1.051	-1.051	0.000	0.000	0.000	0.000
131	A	173	TYR	0	-0.042	-0.041	24.291	-0.709	-0.709	0.000	0.000	0.000	0.000
132	A	174	VAL	0	0.039	0.023	24.818	-0.561	-0.561	0.000	0.000	0.000	0.000
133	A	175	LYS	1	0.837	0.901	25.724	-11.265	-11.265	0.000	0.000	0.000	0.000
134	A	176	TYR	0	-0.006	-0.005	27.086	-0.489	-0.489	0.000	0.000	0.000	0.000
135	A	177	ALA	0	0.006	-0.001	29.800	-0.424	-0.424	0.000	0.000	0.000	0.000
136	A	178	SER	0	-0.072	-0.048	30.514	-0.335	-0.335	0.000	0.000	0.000	0.000
137	A	179	ASP	-1	-0.802	-0.877	32.254	9.814	9.814	0.000	0.000	0.000	0.000
138	A	180	LEU	0	-0.068	-0.031	33.842	-0.333	-0.333	0.000	0.000	0.000	0.000
139	A	181	TYR	0	0.015	-0.013	33.982	-0.214	-0.214	0.000	0.000	0.000	0.000
140	A	182	ALA	0	-0.014	0.017	36.791	-0.147	-0.147	0.000	0.000	0.000	0.000
141	A	183	GLN	0	-0.038	-0.025	38.467	-0.087	-0.087	0.000	0.000	0.000	0.000
142	A	184	GLN	0	-0.030	-0.007	42.008	0.021	0.021	0.000	0.000	0.000	0.000
143	A	185	PRO	0	-0.021	-0.012	44.561	-0.040	-0.040	0.000	0.000	0.000	0.000
144	A	186	VAL	0	-0.023	-0.019	48.233	0.036	0.036	0.000	0.000	0.000	0.000
145	A	187	GLU	-1	-0.912	-0.951	51.024	5.565	5.565	0.000	0.000	0.000	0.000
146	A	188	SER	0	-0.055	-0.032	54.619	0.066	0.066	0.000	0.000	0.000	0.000
147	A	189	ALA	0	0.015	-0.008	56.254	-0.076	-0.076	0.000	0.000	0.000	0.000
148	A	190	ASP	-1	-0.816	-0.867	59.059	5.471	5.471	0.000	0.000	0.000	0.000
149	A	191	GLY	0	0.029	0.023	60.165	-0.085	-0.085	0.000	0.000	0.000	0.000
150	A	192	THR	0	-0.071	-0.055	57.588	0.049	0.049	0.000	0.000	0.000	0.000
151	A	193	TRP	0	0.031	0.022	50.933	0.109	0.109	0.000	0.000	0.000	0.000
152	A	194	ASN	0	-0.052	-0.032	52.016	-0.042	-0.042	0.000	0.000	0.000	0.000
153	A	195	LYS	1	0.899	0.936	46.866	-6.704	-6.704	0.000	0.000	0.000	0.000
154	A	196	ALA	0	-0.008	-0.014	45.775	-0.114	-0.114	0.000	0.000	0.000	0.000
155	A	197	GLU	-1	-0.772	-0.847	42.740	7.127	7.127	0.000	0.000	0.000	0.000
156	A	198	TYR	0	-0.024	-0.019	38.910	-0.178	-0.178	0.000	0.000	0.000	0.000
157	A	199	ARG	1	0.905	0.968	39.474	-6.896	-6.896	0.000	0.000	0.000	0.000
158	A	200	PRO	0	0.031	0.012	37.342	0.024	0.024	0.000	0.000	0.000	0.000
159	A	201	LEU	0	-0.013	-0.002	38.249	-0.264	-0.264	0.000	0.000	0.000	0.000
160	A	202	GLU	-1	-0.831	-0.880	40.584	6.955	6.955	0.000	0.000	0.000	0.000
161	A	203	GLY	0	0.043	0.022	42.098	0.017	0.017	0.000	0.000	0.000	0.000
162	A	204	PHE	0	-0.072	-0.026	37.146	0.207	0.207	0.000	0.000	0.000	0.000
163	A	205	VAL	0	-0.008	-0.011	33.694	-0.105	-0.105	0.000	0.000	0.000	0.000
164	A	206	TYR	0	0.004	-0.016	34.390	0.259	0.259	0.000	0.000	0.000	0.000
165	A	207	ALA	0	0.014	0.005	29.555	0.014	0.014	0.000	0.000	0.000	0.000
166	A	208	VAL	0	-0.013	-0.019	30.858	0.032	0.032	0.000	0.000	0.000	0.000
167	A	209	SER	0	0.048	0.029	25.230	-0.165	-0.165	0.000	0.000	0.000	0.000
168	A	210	PRO	0	-0.003	0.009	24.766	-0.183	-0.183	0.000	0.000	0.000	0.000
169	A	211	PHE	0	0.008	-0.017	23.332	0.310	0.310	0.000	0.000	0.000	0.000
170	A	212	ASN	0	-0.042	-0.018	22.087	0.807	0.807	0.000	0.000	0.000	0.000
171	A	213	PHE	0	0.013	0.002	18.860	0.634	0.634	0.000	0.000	0.000	0.000
172	A	214	THR	0	-0.007	-0.007	17.000	-1.129	-1.129	0.000	0.000	0.000	0.000
173	A	215	ALA	0	0.016	0.012	17.762	-0.520	-0.520	0.000	0.000	0.000	0.000
174	A	216	ILE	0	0.021	0.005	19.372	-0.671	-0.671	0.000	0.000	0.000	0.000
175	A	217	ALA	0	-0.004	-0.009	21.946	-0.656	-0.656	0.000	0.000	0.000	0.000
176	A	218	ALA	0	0.043	0.026	20.244	-0.525	-0.525	0.000	0.000	0.000	0.000
177	A	219	ASN	0	0.020	0.022	22.334	-0.667	-0.667	0.000	0.000	0.000	0.000
178	A	220	LEU	0	-0.061	-0.028	24.702	-0.475	-0.475	0.000	0.000	0.000	0.000
179	A	221	ILE	0	0.011	0.011	23.598	-0.579	-0.579	0.000	0.000	0.000	0.000
180	A	222	GLY	0	0.033	0.010	25.457	-0.303	-0.303	0.000	0.000	0.000	0.000
181	A	223	ALA	0	-0.024	-0.003	26.438	-0.318	-0.318	0.000	0.000	0.000	0.000
182	A	224	PRO	0	-0.040	-0.011	28.871	-0.364	-0.364	0.000	0.000	0.000	0.000
183	A	225	ALA	0	0.036	0.026	28.787	-0.299	-0.299	0.000	0.000	0.000	0.000
184	A	226	LEU	0	0.021	0.024	27.335	-0.280	-0.280	0.000	0.000	0.000	0.000
185	A	227	MET	0	-0.008	0.001	30.160	-0.113	-0.113	0.000	0.000	0.000	0.000
186	A	228	GLY	0	0.028	0.021	33.406	-0.339	-0.339	0.000	0.000	0.000	0.000
187	A	229	ASN	0	-0.094	-0.075	34.186	-0.503	-0.503	0.000	0.000	0.000	0.000
188	A	230	THR	0	-0.009	-0.017	33.708	0.184	0.184	0.000	0.000	0.000	0.000
189	A	231	VAL	0	-0.027	-0.017	30.436	-0.198	-0.198	0.000	0.000	0.000	0.000
190	A	232	VAL	0	0.012	0.015	33.065	0.069	0.069	0.000	0.000	0.000	0.000
191	A	233	TRP	0	-0.010	-0.026	23.129	-0.053	-0.053	0.000	0.000	0.000	0.000
192	A	234	LYS	1	0.913	0.980	30.315	-10.244	-10.244	0.000	0.000	0.000	0.000
193	A	235	PRO	0	0.001	0.021	25.744	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	236	SER	0	0.014	-0.005	25.588	-0.674	-0.674	0.000	0.000	0.000	0.000
195	A	237	GLN	0	0.030	-0.004	26.111	0.621	0.621	0.000	0.000	0.000	0.000
196	A	238	THR	0	-0.025	-0.020	24.893	0.233	0.233	0.000	0.000	0.000	0.000
197	A	239	ALA	0	0.028	-0.001	21.708	0.582	0.582	0.000	0.000	0.000	0.000
198	A	240	ALA	0	0.012	0.025	21.852	0.445	0.445	0.000	0.000	0.000	0.000
199	A	241	LEU	0	0.011	0.011	17.723	0.059	0.059	0.000	0.000	0.000	0.000
200	A	242	SER	0	0.013	-0.011	17.271	-0.034	-0.034	0.000	0.000	0.000	0.000
201	A	243	ASN	0	-0.011	-0.020	18.422	-0.394	-0.394	0.000	0.000	0.000	0.000
202	A	244	TYR	0	0.065	0.030	21.508	-0.266	-0.266	0.000	0.000	0.000	0.000
203	A	245	LEU	0	0.011	0.018	14.171	-0.119	-0.119	0.000	0.000	0.000	0.000
204	A	246	LEU	0	-0.014	-0.005	18.756	0.046	0.046	0.000	0.000	0.000	0.000
205	A	247	MET	0	-0.018	-0.001	19.577	-0.238	-0.238	0.000	0.000	0.000	0.000
206	A	248	THR	0	0.001	-0.011	20.546	0.050	0.050	0.000	0.000	0.000	0.000
207	A	249	VAL	0	-0.015	-0.002	16.162	-0.113	-0.113	0.000	0.000	0.000	0.000
208	A	250	LEU	0	-0.017	-0.008	19.446	-0.138	-0.138	0.000	0.000	0.000	0.000
209	A	251	GLU	-1	-0.911	-0.968	22.292	11.486	11.486	0.000	0.000	0.000	0.000
210	A	252	GLU	-1	-0.814	-0.868	17.930	16.874	16.874	0.000	0.000	0.000	0.000
211	A	253	ALA	0	-0.068	-0.033	20.475	-0.075	-0.075	0.000	0.000	0.000	0.000
212	A	254	GLY	0	0.017	0.007	22.166	-0.293	-0.293	0.000	0.000	0.000	0.000
213	A	255	LEU	0	-0.031	-0.017	25.539	-0.514	-0.514	0.000	0.000	0.000	0.000
214	A	256	PRO	0	-0.027	-0.008	27.406	-0.148	-0.148	0.000	0.000	0.000	0.000
215	A	257	LYS	1	0.947	0.953	31.114	-8.799	-8.799	0.000	0.000	0.000	0.000
216	A	258	GLY	0	0.013	0.008	31.922	-0.301	-0.301	0.000	0.000	0.000	0.000
217	A	259	VAL	0	-0.001	0.017	30.700	-0.202	-0.202	0.000	0.000	0.000	0.000
218	A	260	ILE	0	0.005	-0.004	26.790	-0.067	-0.067	0.000	0.000	0.000	0.000
219	A	261	ASN	0	-0.021	-0.017	30.451	-0.015	-0.015	0.000	0.000	0.000	0.000
220	A	262	PHE	0	0.011	0.013	24.780	-0.053	-0.053	0.000	0.000	0.000	0.000
221	A	263	ILE	0	0.032	-0.005	29.312	-0.169	-0.169	0.000	0.000	0.000	0.000
222	A	264	PRO	0	0.018	0.018	28.216	-0.124	-0.124	0.000	0.000	0.000	0.000
223	A	265	GLY	0	0.075	0.020	30.580	-0.288	-0.288	0.000	0.000	0.000	0.000
224	A	266	ASP	-1	-0.793	-0.865	33.660	8.547	8.547	0.000	0.000	0.000	0.000
225	A	267	PRO	0	-0.016	-0.030	33.540	-0.076	-0.076	0.000	0.000	0.000	0.000
226	A	268	VAL	0	-0.043	0.007	35.866	-0.042	-0.042	0.000	0.000	0.000	0.000
227	A	269	GLN	0	-0.007	-0.026	39.697	-0.188	-0.188	0.000	0.000	0.000	0.000
228	A	270	VAL	0	0.011	0.012	34.830	-0.110	-0.110	0.000	0.000	0.000	0.000
229	A	271	THR	0	-0.017	-0.016	37.289	0.021	0.021	0.000	0.000	0.000	0.000
230	A	272	ASP	-1	-0.814	-0.887	38.891	7.444	7.444	0.000	0.000	0.000	0.000
231	A	273	GLN	0	-0.006	-0.002	41.267	-0.232	-0.232	0.000	0.000	0.000	0.000
232	A	274	VAL	0	-0.035	-0.020	36.930	-0.047	-0.047	0.000	0.000	0.000	0.000
233	A	275	LEU	0	-0.047	-0.027	40.399	-0.082	-0.082	0.000	0.000	0.000	0.000
234	A	276	ALA	0	0.019	0.027	42.724	-0.181	-0.181	0.000	0.000	0.000	0.000
235	A	277	ASP	-1	-0.864	-0.928	43.229	7.110	7.110	0.000	0.000	0.000	0.000
236	A	278	LYS	1	0.910	0.940	45.236	-6.653	-6.653	0.000	0.000	0.000	0.000
237	A	279	ASP	-1	-0.809	-0.879	44.287	6.850	6.850	0.000	0.000	0.000	0.000
238	A	280	PHE	0	-0.005	-0.008	38.724	0.243	0.243	0.000	0.000	0.000	0.000
239	A	281	GLY	0	0.024	0.013	40.632	-0.168	-0.168	0.000	0.000	0.000	0.000
240	A	282	ALA	0	-0.035	-0.025	37.292	-0.045	-0.045	0.000	0.000	0.000	0.000
241	A	283	LEU	0	0.012	0.027	35.571	0.108	0.108	0.000	0.000	0.000	0.000
242	A	284	HIS	0	-0.061	-0.042	29.576	-0.060	-0.060	0.000	0.000	0.000	0.000
243	A	285	PHE	0	0.013	0.007	31.709	0.225	0.225	0.000	0.000	0.000	0.000
244	A	286	THR	0	0.008	-0.010	27.652	0.234	0.234	0.000	0.000	0.000	0.000
245	A	287	GLY	0	0.014	0.011	29.476	0.252	0.252	0.000	0.000	0.000	0.000
246	A	288	SER	0	0.014	0.016	30.819	-0.153	-0.153	0.000	0.000	0.000	0.000
247	A	289	THR	0	0.058	-0.005	33.408	-0.191	-0.191	0.000	0.000	0.000	0.000
248	A	290	ASN	0	0.001	-0.013	36.710	-0.296	-0.296	0.000	0.000	0.000	0.000
249	A	291	VAL	0	-0.003	0.007	34.608	-0.211	-0.211	0.000	0.000	0.000	0.000
250	A	292	PHE	0	0.048	0.033	35.993	-0.139	-0.139	0.000	0.000	0.000	0.000
251	A	293	LYS	1	0.926	0.965	37.600	-8.108	-8.108	0.000	0.000	0.000	0.000
252	A	294	SER	0	-0.029	-0.003	39.988	-0.244	-0.244	0.000	0.000	0.000	0.000
253	A	295	LEU	0	0.012	0.002	35.734	-0.140	-0.140	0.000	0.000	0.000	0.000
254	A	296	TYR	0	0.024	0.009	40.278	-0.186	-0.186	0.000	0.000	0.000	0.000
255	A	297	GLY	0	0.005	0.000	42.292	-0.166	-0.166	0.000	0.000	0.000	0.000
256	A	298	LYS	1	0.833	0.896	42.248	-7.767	-7.767	0.000	0.000	0.000	0.000
257	A	299	ILE	0	0.028	0.020	40.058	-0.110	-0.110	0.000	0.000	0.000	0.000
258	A	300	GLN	0	0.001	-0.009	44.657	-0.255	-0.255	0.000	0.000	0.000	0.000
259	A	301	SER	0	-0.004	-0.001	47.611	-0.180	-0.180	0.000	0.000	0.000	0.000
260	A	302	GLY	0	0.014	-0.004	47.978	-0.137	-0.137	0.000	0.000	0.000	0.000
261	A	303	VAL	0	-0.021	-0.020	47.240	-0.083	-0.083	0.000	0.000	0.000	0.000
262	A	304	VAL	0	-0.052	-0.026	49.928	-0.122	-0.122	0.000	0.000	0.000	0.000
263	A	305	GLU	-1	-0.880	-0.907	51.678	6.230	6.230	0.000	0.000	0.000	0.000
264	A	306	GLY	0	-0.007	0.004	52.859	-0.088	-0.088	0.000	0.000	0.000	0.000
265	A	307	LYS	1	0.775	0.891	48.219	-6.606	-6.606	0.000	0.000	0.000	0.000
266	A	308	TYR	0	-0.077	-0.058	45.106	0.119	0.119	0.000	0.000	0.000	0.000
267	A	309	ARG	1	0.718	0.811	47.698	-6.886	-6.886	0.000	0.000	0.000	0.000
268	A	310	ASP	-1	-0.858	-0.896	46.084	6.829	6.829	0.000	0.000	0.000	0.000
269	A	311	TYR	0	0.025	0.004	47.364	0.000	0.000	0.000	0.000	0.000	0.000
270	A	312	PRO	0	-0.038	0.011	42.472	0.117	0.117	0.000	0.000	0.000	0.000
271	A	313	ARG	1	0.796	0.877	39.589	-7.942	-7.942	0.000	0.000	0.000	0.000
272	A	314	ILE	0	0.036	0.011	38.657	0.143	0.143	0.000	0.000	0.000	0.000
273	A	315	ILE	0	-0.068	-0.021	33.438	-0.093	-0.093	0.000	0.000	0.000	0.000
274	A	316	GLY	0	-0.002	-0.004	33.550	0.147	0.147	0.000	0.000	0.000	0.000
275	A	317	GLU	-1	-0.813	-0.893	29.468	10.214	10.214	0.000	0.000	0.000	0.000
276	A	318	THR	0	-0.032	-0.046	32.136	0.034	0.034	0.000	0.000	0.000	0.000
277	A	319	GLY	0	-0.017	-0.003	31.537	0.152	0.152	0.000	0.000	0.000	0.000
278	A	320	GLY	0	0.010	0.009	32.207	-0.352	-0.352	0.000	0.000	0.000	0.000
279	A	321	LYS	1	0.774	0.920	33.548	-8.666	-8.666	0.000	0.000	0.000	0.000
280	A	322	ASN	0	0.008	-0.012	30.570	-0.455	-0.455	0.000	0.000	0.000	0.000
281	A	323	PHE	0	0.034	0.011	33.695	0.061	0.061	0.000	0.000	0.000	0.000
282	A	324	HIS	0	-0.009	-0.010	29.015	0.451	0.451	0.000	0.000	0.000	0.000
283	A	325	LEU	0	0.027	0.020	34.470	-0.175	-0.175	0.000	0.000	0.000	0.000
284	A	326	VAL	0	0.000	0.006	35.555	0.217	0.217	0.000	0.000	0.000	0.000
285	A	327	HIS	0	0.092	0.096	38.176	-0.094	-0.094	0.000	0.000	0.000	0.000
286	A	328	PRO	0	0.039	0.007	40.360	0.197	0.197	0.000	0.000	0.000	0.000
287	A	329	SER	0	-0.061	-0.047	41.644	0.073	0.073	0.000	0.000	0.000	0.000
288	A	330	ALA	0	-0.019	-0.008	36.249	0.117	0.117	0.000	0.000	0.000	0.000
289	A	331	ASN	0	-0.028	-0.012	32.351	-0.034	-0.034	0.000	0.000	0.000	0.000
290	A	332	ILE	0	0.083	0.048	33.566	0.341	0.341	0.000	0.000	0.000	0.000
291	A	333	SER	0	0.042	0.013	30.650	0.330	0.330	0.000	0.000	0.000	0.000
292	A	334	HIS	0	-0.060	-0.043	27.031	0.486	0.486	0.000	0.000	0.000	0.000
293	A	335	ALA	0	0.042	0.024	29.049	0.352	0.352	0.000	0.000	0.000	0.000
294	A	336	VAL	0	0.002	0.042	29.181	0.232	0.232	0.000	0.000	0.000	0.000
295	A	337	LEU	0	-0.005	-0.004	24.521	0.431	0.431	0.000	0.000	0.000	0.000
296	A	338	SER	0	-0.038	-0.032	25.384	0.692	0.692	0.000	0.000	0.000	0.000
297	A	339	THR	0	0.020	-0.007	26.724	0.124	0.124	0.000	0.000	0.000	0.000
298	A	340	ILE	0	-0.012	0.015	23.806	0.152	0.152	0.000	0.000	0.000	0.000
299	A	341	ARG	1	0.899	0.942	20.330	-14.778	-14.778	0.000	0.000	0.000	0.000
300	A	342	GLY	0	0.027	0.019	23.289	0.400	0.400	0.000	0.000	0.000	0.000
301	A	343	THR	0	-0.028	-0.017	25.978	-0.299	-0.299	0.000	0.000	0.000	0.000
302	A	344	PHE	0	0.001	-0.014	24.497	-0.021	-0.021	0.000	0.000	0.000	0.000
303	A	345	GLU	-1	-0.750	-0.849	17.999	18.610	18.610	0.000	0.000	0.000	0.000
304	A	346	PHE	0	-0.056	-0.037	18.804	-0.486	-0.486	0.000	0.000	0.000	0.000
305	A	347	GLN	0	-0.007	-0.006	19.817	-0.213	-0.213	0.000	0.000	0.000	0.000
306	A	348	GLY	0	0.082	0.043	23.635	-0.565	-0.565	0.000	0.000	0.000	0.000
307	A	349	GLN	0	-0.076	-0.020	22.387	-0.862	-0.862	0.000	0.000	0.000	0.000
308	A	350	LYS	1	0.876	0.915	18.985	-15.966	-15.966	0.000	0.000	0.000	0.000
309	A	351	CYS	0	-0.011	-0.006	25.123	-0.278	-0.278	0.000	0.000	0.000	0.000
310	A	352	SER	0	0.057	0.044	25.702	-0.349	-0.349	0.000	0.000	0.000	0.000
311	A	353	ALA	0	0.009	-0.001	26.075	0.022	0.022	0.000	0.000	0.000	0.000
312	A	354	ALA	0	0.033	0.016	27.622	-0.457	-0.457	0.000	0.000	0.000	0.000
313	A	355	SER	0	-0.030	-0.025	30.086	0.050	0.050	0.000	0.000	0.000	0.000
314	A	356	ARG	1	0.860	0.942	32.817	-8.626	-8.626	0.000	0.000	0.000	0.000
315	A	357	LEU	0	-0.011	0.002	33.870	0.212	0.212	0.000	0.000	0.000	0.000
316	A	358	TYR	0	0.061	0.030	36.438	-0.164	-0.164	0.000	0.000	0.000	0.000
317	A	359	LEU	0	0.005	-0.005	36.302	0.137	0.137	0.000	0.000	0.000	0.000
318	A	360	PRO	0	0.029	0.026	40.276	-0.157	-0.157	0.000	0.000	0.000	0.000
319	A	361	GLU	-1	-0.839	-0.938	42.796	6.791	6.791	0.000	0.000	0.000	0.000
320	A	362	SER	0	-0.115	-0.090	44.620	0.113	0.113	0.000	0.000	0.000	0.000
321	A	363	LYS	1	0.810	0.890	39.780	-7.520	-7.520	0.000	0.000	0.000	0.000
322	A	364	SER	0	-0.022	-0.005	39.469	0.249	0.249	0.000	0.000	0.000	0.000
323	A	365	GLU	-1	-0.851	-0.928	39.009	8.133	8.133	0.000	0.000	0.000	0.000
324	A	366	GLU	-1	-0.927	-0.952	37.557	8.467	8.467	0.000	0.000	0.000	0.000
325	A	367	PHE	0	0.034	-0.021	32.685	0.330	0.330	0.000	0.000	0.000	0.000
326	A	368	LEU	0	-0.021	-0.016	34.255	0.374	0.374	0.000	0.000	0.000	0.000
327	A	369	SER	0	-0.012	-0.015	34.672	0.284	0.284	0.000	0.000	0.000	0.000
328	A	370	ASP	-1	-0.833	-0.902	31.842	10.418	10.418	0.000	0.000	0.000	0.000
329	A	371	MET	0	-0.027	-0.022	29.830	0.399	0.399	0.000	0.000	0.000	0.000
330	A	372	PHE	0	0.002	-0.013	29.841	0.412	0.412	0.000	0.000	0.000	0.000
331	A	373	GLY	0	0.028	0.023	30.683	0.195	0.195	0.000	0.000	0.000	0.000
332	A	374	ILE	0	-0.014	-0.004	25.401	0.457	0.457	0.000	0.000	0.000	0.000
333	A	375	LEU	0	-0.036	-0.024	25.858	0.590	0.590	0.000	0.000	0.000	0.000
334	A	376	GLN	0	0.026	0.028	26.200	0.368	0.368	0.000	0.000	0.000	0.000
335	A	377	SER	0	-0.042	-0.021	25.292	0.078	0.078	0.000	0.000	0.000	0.000
336	A	378	GLN	0	-0.110	-0.034	22.001	1.116	1.116	0.000	0.000	0.000	0.000
337	A	392	GLY	0	0.040	0.013	13.502	0.098	0.098	0.000	0.000	0.000	0.000
338	A	393	GLY	0	0.009	-0.002	15.405	-0.822	-0.822	0.000	0.000	0.000	0.000
339	A	394	ASN	0	-0.020	-0.032	17.477	-0.269	-0.269	0.000	0.000	0.000	0.000
340	A	395	LEU	0	0.038	0.040	19.540	-0.249	-0.249	0.000	0.000	0.000	0.000
341	A	396	ARG	1	0.898	0.926	22.857	-12.724	-12.724	0.000	0.000	0.000	0.000
342	A	397	GLY	0	-0.002	-0.006	23.837	-0.609	-0.609	0.000	0.000	0.000	0.000
343	A	398	PHE	0	-0.027	0.007	23.136	-0.301	-0.301	0.000	0.000	0.000	0.000
344	A	399	MET	0	0.007	0.014	20.086	0.263	0.263	0.000	0.000	0.000	0.000
345	A	400	GLY	0	0.031	0.019	18.640	1.195	1.195	0.000	0.000	0.000	0.000
346	A	401	PRO	0	-0.051	-0.005	19.726	-0.765	-0.765	0.000	0.000	0.000	0.000
347	A	402	VAL	0	-0.006	-0.002	22.464	0.360	0.360	0.000	0.000	0.000	0.000
348	A	403	ILE	0	-0.011	-0.015	22.548	0.027	0.027	0.000	0.000	0.000	0.000
349	A	404	HIS	0	0.027	-0.007	24.765	0.131	0.131	0.000	0.000	0.000	0.000
350	A	405	GLU	-1	-0.778	-0.870	27.934	9.686	9.686	0.000	0.000	0.000	0.000
351	A	406	GLN	0	0.035	0.009	31.054	-0.021	-0.021	0.000	0.000	0.000	0.000
352	A	407	SER	0	-0.005	0.011	29.052	-0.430	-0.430	0.000	0.000	0.000	0.000
353	A	408	PHE	0	0.019	0.007	29.108	-0.238	-0.238	0.000	0.000	0.000	0.000
354	A	409	ASP	-1	-0.768	-0.880	31.351	9.077	9.077	0.000	0.000	0.000	0.000
355	A	410	LYS	1	0.808	0.903	34.512	-9.403	-9.403	0.000	0.000	0.000	0.000
356	A	411	LEU	0	0.025	0.018	29.730	-0.196	-0.196	0.000	0.000	0.000	0.000
357	A	412	VAL	0	0.040	0.028	33.773	-0.155	-0.155	0.000	0.000	0.000	0.000
358	A	413	LYS	1	0.851	0.917	35.844	-7.838	-7.838	0.000	0.000	0.000	0.000
359	A	414	VAL	0	-0.020	0.001	36.164	-0.215	-0.215	0.000	0.000	0.000	0.000
360	A	415	ILE	0	0.027	0.031	32.967	-0.161	-0.161	0.000	0.000	0.000	0.000
361	A	416	GLU	-1	-0.761	-0.862	37.604	8.074	8.074	0.000	0.000	0.000	0.000
362	A	417	ASP	-1	-0.827	-0.908	40.812	7.228	7.228	0.000	0.000	0.000	0.000
363	A	418	ALA	0	0.010	0.005	39.784	-0.181	-0.181	0.000	0.000	0.000	0.000
364	A	419	LYS	1	0.799	0.898	38.277	-8.296	-8.296	0.000	0.000	0.000	0.000
365	A	420	LYS	1	0.790	0.894	43.506	-7.374	-7.374	0.000	0.000	0.000	0.000
366	A	421	ASP	-1	-0.806	-0.881	45.423	6.747	6.747	0.000	0.000	0.000	0.000
367	A	422	PRO	0	0.021	0.000	46.619	0.089	0.089	0.000	0.000	0.000	0.000
368	A	423	GLU	-1	-0.816	-0.879	47.494	6.607	6.607	0.000	0.000	0.000	0.000
369	A	424	LEU	0	-0.043	-0.004	41.712	0.165	0.165	0.000	0.000	0.000	0.000
370	A	425	GLU	-1	-0.835	-0.935	41.992	7.079	7.079	0.000	0.000	0.000	0.000
371	A	426	ILE	0	-0.065	-0.023	36.509	0.188	0.188	0.000	0.000	0.000	0.000
372	A	427	LEU	0	0.005	0.019	37.336	-0.043	-0.043	0.000	0.000	0.000	0.000
373	A	428	TYR	0	-0.004	-0.019	29.434	0.194	0.194	0.000	0.000	0.000	0.000
374	A	429	GLY	0	0.020	0.018	31.985	0.070	0.070	0.000	0.000	0.000	0.000
375	A	430	GLY	0	0.003	-0.020	32.717	-0.257	-0.257	0.000	0.000	0.000	0.000
376	A	431	GLN	0	-0.029	-0.003	31.105	-0.169	-0.169	0.000	0.000	0.000	0.000
377	A	432	TYR	0	-0.054	-0.075	30.075	0.397	0.397	0.000	0.000	0.000	0.000
378	A	433	ASP	-1	-0.805	-0.866	29.122	10.271	10.271	0.000	0.000	0.000	0.000
379	A	434	LYS	1	0.774	0.864	29.002	-9.116	-9.116	0.000	0.000	0.000	0.000
380	A	435	SER	0	-0.066	-0.051	29.724	0.171	0.171	0.000	0.000	0.000	0.000
381	A	436	GLN	0	-0.067	-0.033	22.198	-0.289	-0.289	0.000	0.000	0.000	0.000
382	A	437	GLY	0	0.017	-0.014	24.501	0.344	0.344	0.000	0.000	0.000	0.000
383	A	438	TRP	0	-0.004	0.010	25.245	-0.553	-0.553	0.000	0.000	0.000	0.000
384	A	439	PHE	0	-0.002	0.010	21.341	0.330	0.330	0.000	0.000	0.000	0.000
385	A	440	VAL	0	0.037	0.009	26.255	-0.539	-0.539	0.000	0.000	0.000	0.000
386	A	441	GLY	0	0.024	0.011	26.562	0.499	0.499	0.000	0.000	0.000	0.000
387	A	442	PRO	0	-0.013	-0.009	25.391	-0.268	-0.268	0.000	0.000	0.000	0.000
388	A	443	THR	0	-0.034	-0.008	28.133	-0.354	-0.354	0.000	0.000	0.000	0.000
389	A	444	VAL	0	-0.010	0.001	31.908	0.127	0.127	0.000	0.000	0.000	0.000
390	A	445	ILE	0	-0.023	-0.019	34.470	-0.185	-0.185	0.000	0.000	0.000	0.000
391	A	446	LYS	1	0.912	0.942	38.007	-7.452	-7.452	0.000	0.000	0.000	0.000
392	A	447	ALA	0	-0.011	-0.005	40.853	-0.144	-0.144	0.000	0.000	0.000	0.000
393	A	448	LYS	1	0.795	0.891	43.248	-7.018	-7.018	0.000	0.000	0.000	0.000
394	A	449	ARG	1	0.774	0.847	46.237	-6.766	-6.766	0.000	0.000	0.000	0.000
395	A	450	PRO	0	-0.008	0.006	44.631	0.176	0.176	0.000	0.000	0.000	0.000
396	A	451	ASP	-1	-0.829	-0.914	44.394	6.801	6.801	0.000	0.000	0.000	0.000
397	A	452	HIS	0	-0.006	0.000	44.277	0.078	0.078	0.000	0.000	0.000	0.000
398	A	453	PRO	0	0.050	0.013	43.788	0.184	0.184	0.000	0.000	0.000	0.000
399	A	454	TYR	0	-0.020	-0.024	39.095	0.151	0.151	0.000	0.000	0.000	0.000
400	A	455	MET	0	-0.023	0.019	39.003	0.383	0.383	0.000	0.000	0.000	0.000
401	A	456	SER	0	0.026	0.003	39.729	0.094	0.094	0.000	0.000	0.000	0.000
402	A	457	THR	0	-0.089	-0.054	38.142	0.066	0.066	0.000	0.000	0.000	0.000
403	A	458	GLU	-1	-0.814	-0.879	34.557	9.265	9.265	0.000	0.000	0.000	0.000
404	A	459	PHE	0	0.013	-0.010	33.042	-0.127	-0.127	0.000	0.000	0.000	0.000
405	A	460	PHE	0	-0.070	-0.038	29.675	0.097	0.097	0.000	0.000	0.000	0.000
406	A	461	GLY	0	0.057	0.027	27.727	0.295	0.295	0.000	0.000	0.000	0.000
407	A	462	PRO	0	-0.019	0.017	26.160	-0.160	-0.160	0.000	0.000	0.000	0.000
408	A	463	ILE	0	-0.020	-0.026	28.166	-0.153	-0.153	0.000	0.000	0.000	0.000
409	A	464	LEU	0	-0.004	0.003	31.289	-0.036	-0.036	0.000	0.000	0.000	0.000
410	A	465	THR	0	-0.035	-0.033	33.325	-0.101	-0.101	0.000	0.000	0.000	0.000
411	A	466	VAL	0	-0.020	-0.013	36.669	0.156	0.156	0.000	0.000	0.000	0.000
412	A	467	TYR	0	0.043	0.023	38.430	-0.176	-0.176	0.000	0.000	0.000	0.000
413	A	468	GLU	-1	-0.806	-0.892	41.275	7.842	7.842	0.000	0.000	0.000	0.000
414	A	469	TYR	0	-0.004	-0.024	41.977	-0.175	-0.175	0.000	0.000	0.000	0.000
415	A	470	PRO	0	0.094	0.056	46.125	0.131	0.131	0.000	0.000	0.000	0.000
416	A	471	ASP	-1	-0.811	-0.876	45.918	7.120	7.120	0.000	0.000	0.000	0.000
417	A	472	THR	0	-0.037	-0.030	47.612	0.043	0.043	0.000	0.000	0.000	0.000
418	A	473	GLU	-1	-0.933	-0.954	49.194	6.305	6.305	0.000	0.000	0.000	0.000
419	A	474	PHE	0	0.003	-0.008	41.909	0.132	0.132	0.000	0.000	0.000	0.000
420	A	475	ASN	0	0.027	0.005	46.055	0.237	0.237	0.000	0.000	0.000	0.000
421	A	476	GLU	-1	-0.812	-0.911	48.229	6.417	6.417	0.000	0.000	0.000	0.000
422	A	477	ILE	0	-0.021	-0.009	43.790	0.046	0.046	0.000	0.000	0.000	0.000
423	A	478	CYS	0	-0.067	-0.032	44.008	0.207	0.207	0.000	0.000	0.000	0.000
424	A	479	ASP	-1	-0.741	-0.853	45.041	6.614	6.614	0.000	0.000	0.000	0.000
425	A	480	ILE	0	-0.010	0.001	45.577	-0.015	-0.015	0.000	0.000	0.000	0.000
426	A	481	ILE	0	-0.087	-0.033	40.416	0.077	0.077	0.000	0.000	0.000	0.000
427	A	482	ASP	-1	-0.842	-0.914	43.449	7.047	7.047	0.000	0.000	0.000	0.000
428	A	483	ASN	0	-0.090	-0.043	45.412	-0.166	-0.166	0.000	0.000	0.000	0.000
429	A	484	THR	0	-0.075	-0.034	44.835	-0.039	-0.039	0.000	0.000	0.000	0.000
430	A	485	SER	0	-0.024	-0.030	43.103	0.011	0.011	0.000	0.000	0.000	0.000
431	A	486	GLN	0	0.062	0.059	42.151	0.340	0.340	0.000	0.000	0.000	0.000
432	A	487	TYR	0	-0.087	-0.066	37.343	0.058	0.058	0.000	0.000	0.000	0.000
433	A	488	ALA	0	-0.004	-0.005	35.255	0.165	0.165	0.000	0.000	0.000	0.000
434	A	489	LEU	0	-0.007	0.019	29.539	-0.087	-0.087	0.000	0.000	0.000	0.000
435	A	490	THR	0	-0.080	-0.057	29.357	-0.032	-0.032	0.000	0.000	0.000	0.000
436	A	491	GLY	0	0.077	0.026	32.660	-0.173	-0.173	0.000	0.000	0.000	0.000
437	A	492	ALA	0	-0.064	-0.020	31.744	0.175	0.175	0.000	0.000	0.000	0.000
438	A	493	ILE	0	0.008	0.013	33.902	-0.245	-0.245	0.000	0.000	0.000	0.000
439	A	494	PHE	0	0.003	0.011	29.857	0.235	0.235	0.000	0.000	0.000	0.000
440	A	495	ALA	0	0.021	-0.003	35.519	-0.278	-0.278	0.000	0.000	0.000	0.000
441	A	496	LYS	1	0.947	0.980	37.461	-7.625	-7.625	0.000	0.000	0.000	0.000
442	A	497	ASP	-1	-0.849	-0.938	39.750	7.131	7.131	0.000	0.000	0.000	0.000
443	A	498	ARG	1	0.972	0.978	37.339	-8.268	-8.268	0.000	0.000	0.000	0.000
444	A	499	LYS	1	0.855	0.923	43.147	-6.764	-6.764	0.000	0.000	0.000	0.000
445	A	500	ALA	0	0.006	0.013	43.711	-0.067	-0.067	0.000	0.000	0.000	0.000
446	A	501	ILE	0	-0.034	-0.028	38.453	0.053	0.053	0.000	0.000	0.000	0.000
447	A	502	GLU	-1	-0.857	-0.905	41.597	6.966	6.966	0.000	0.000	0.000	0.000
448	A	503	TYR	0	-0.079	-0.050	44.060	-0.078	-0.078	0.000	0.000	0.000	0.000
449	A	504	ALA	0	0.027	0.009	40.922	-0.030	-0.030	0.000	0.000	0.000	0.000
450	A	505	ASP	-1	-0.945	-0.982	39.266	8.344	8.344	0.000	0.000	0.000	0.000
451	A	506	GLU	-1	-0.910	-0.935	41.372	6.894	6.894	0.000	0.000	0.000	0.000
452	A	507	LYS	1	0.837	0.906	44.880	-6.636	-6.636	0.000	0.000	0.000	0.000
453	A	508	LEU	0	-0.030	-0.017	40.236	-0.017	-0.017	0.000	0.000	0.000	0.000
454	A	509	LYS	1	0.823	0.916	40.965	-6.905	-6.905	0.000	0.000	0.000	0.000
455	A	510	PHE	0	-0.039	-0.030	41.744	0.020	0.020	0.000	0.000	0.000	0.000
456	A	511	SER	0	-0.018	-0.021	40.258	0.016	0.016	0.000	0.000	0.000	0.000
457	A	512	ALA	0	-0.048	-0.021	35.252	0.190	0.190	0.000	0.000	0.000	0.000
458	A	513	GLY	0	-0.011	0.018	35.292	-0.150	-0.150	0.000	0.000	0.000	0.000
459	A	514	ASN	0	-0.086	-0.049	30.921	0.272	0.272	0.000	0.000	0.000	0.000
460	A	515	PHE	0	0.049	0.019	33.353	0.030	0.030	0.000	0.000	0.000	0.000
461	A	516	TYR	0	0.008	0.009	27.760	0.310	0.310	0.000	0.000	0.000	0.000
462	A	517	ILE	0	0.026	0.000	32.494	-0.265	-0.265	0.000	0.000	0.000	0.000
463	A	518	ASN	0	-0.084	-0.055	32.042	0.117	0.117	0.000	0.000	0.000	0.000
464	A	519	ASP	-1	-0.778	-0.871	26.171	13.073	13.073	0.000	0.000	0.000	0.000
465	A	520	LYS	1	0.819	0.901	22.216	-13.977	-13.977	0.000	0.000	0.000	0.000
466	A	521	CYS	0	0.003	0.020	27.581	0.175	0.175	0.000	0.000	0.000	0.000
467	A	522	THR	0	0.001	0.013	23.966	-0.061	-0.061	0.000	0.000	0.000	0.000
468	A	523	GLY	0	-0.083	-0.038	23.071	0.996	0.996	0.000	0.000	0.000	0.000
469	A	547	ASN	0	0.072	0.022	32.042	0.337	0.337	0.000	0.000	0.000	0.000
470	A	548	ILE	0	0.045	0.034	29.195	-0.381	-0.381	0.000	0.000	0.000	0.000
471	A	549	LEU	0	0.044	0.020	29.374	-0.218	-0.218	0.000	0.000	0.000	0.000
472	A	550	SER	0	-0.022	-0.020	33.178	-0.276	-0.276	0.000	0.000	0.000	0.000
473	A	551	ARG	1	0.888	0.936	35.407	-8.827	-8.827	0.000	0.000	0.000	0.000
474	A	552	PHE	0	0.026	0.014	32.571	-0.186	-0.186	0.000	0.000	0.000	0.000
475	A	553	VAL	0	0.033	0.046	36.486	-0.015	-0.015	0.000	0.000	0.000	0.000
476	A	554	SER	0	-0.031	-0.020	39.018	-0.201	-0.201	0.000	0.000	0.000	0.000
477	A	555	ILE	0	0.038	0.032	42.738	0.038	0.038	0.000	0.000	0.000	0.000
478	A	556	ARG	1	0.861	0.927	44.564	-6.742	-6.742	0.000	0.000	0.000	0.000
479	A	557	ASN	0	0.055	0.019	47.164	0.168	0.168	0.000	0.000	0.000	0.000
480	A	558	THR	0	-0.071	-0.051	49.518	-0.032	-0.032	0.000	0.000	0.000	0.000
481	A	559	LYS	1	0.854	0.925	52.000	-5.666	-5.666	0.000	0.000	0.000	0.000
482	A	560	GLU	-1	-0.903	-0.945	55.125	5.662	5.662	0.000	0.000	0.000	0.000
483	A	561	ASN	0	-0.018	-0.036	57.492	0.010	0.010	0.000	0.000	0.000	0.000
484	A	562	PHE	0	0.025	0.019	57.619	-0.013	-0.013	0.000	0.000	0.000	0.000
485	A	563	TYR	0	-0.025	0.003	63.401	-0.081	-0.081	0.000	0.000	0.000	0.000
486	A	564	GLU	-1	-0.922	-0.955	66.634	4.731	4.731	0.000	0.000	0.000	0.000
487	A	565	LEU	0	-0.046	-0.024	68.546	-0.084	-0.084	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:43:ASP)