FMO DATABASE

FMODB ID: 22R8R

Calculation Name: 2D4Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D4Y

Chain ID: A

ChEMBL ID:

UniProt ID: P0A1J5

Base Structure: X-ray

Registration Date: 2023-03-13

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	OptHSide
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	429
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6687014.313688
FMO2-HF: Nuclear repulsion	6526047.91775
FMO2-HF: Total energy	-160966.395938
FMO2-MP2: Total energy	-161441.171874

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:67:ASP)

Summations of interaction energy for fragment #1(A:67: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.
13.071	17.09	3.592	-3.095	-4.514	0.012

Interaction energy analysis for fragmet #1(A:67:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.890 / q_NPA : -0.965

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	69	PHE	0	-0.020	-0.019	3.237	-9.117	-6.988	0.022	-0.926	-1.225	0.004
4	A	70	ILE	0	0.014	0.012	2.244	-7.230	-6.682	3.566	-1.688	-2.425	0.006
5	A	71	THR	0	0.075	0.047	3.587	-9.670	-8.720	0.005	-0.418	-0.537	0.002
6	A	72	ASN	0	-0.048	-0.020	6.011	-6.991	-6.991	0.000	0.000	0.000	0.000
7	A	73	GLN	0	0.042	0.012	7.675	-2.522	-2.522	0.000	0.000	0.000	0.000
8	A	74	LEU	0	-0.040	-0.005	8.123	-3.673	-3.673	0.000	0.000	0.000	0.000
9	A	75	ARG	1	0.832	0.880	8.825	-33.856	-33.856	0.000	0.000	0.000	0.000
10	A	76	GLY	0	0.017	0.008	11.891	-2.283	-2.283	0.000	0.000	0.000	0.000
11	A	77	ALA	0	0.020	0.007	12.884	-1.783	-1.783	0.000	0.000	0.000	0.000
12	A	78	GLN	0	0.007	-0.006	12.654	-1.525	-1.525	0.000	0.000	0.000	0.000
13	A	79	ASN	0	-0.017	0.008	15.898	-1.904	-1.904	0.000	0.000	0.000	0.000
14	A	80	GLN	0	0.034	0.008	17.443	-0.598	-0.598	0.000	0.000	0.000	0.000
15	A	81	SER	0	0.013	-0.014	18.291	-0.965	-0.965	0.000	0.000	0.000	0.000
16	A	82	SER	0	-0.028	-0.006	19.492	-0.820	-0.820	0.000	0.000	0.000	0.000
17	A	83	GLY	0	0.024	0.038	21.848	-0.759	-0.759	0.000	0.000	0.000	0.000
18	A	84	LEU	0	-0.051	-0.037	22.066	-0.691	-0.691	0.000	0.000	0.000	0.000
19	A	85	THR	0	-0.014	-0.030	23.012	-0.526	-0.526	0.000	0.000	0.000	0.000
20	A	86	THR	0	-0.002	0.001	25.637	-0.502	-0.502	0.000	0.000	0.000	0.000
21	A	87	ARG	1	0.846	0.885	27.821	-10.495	-10.495	0.000	0.000	0.000	0.000
22	A	88	TYR	0	0.009	0.008	28.514	-0.436	-0.436	0.000	0.000	0.000	0.000
23	A	89	GLU	-1	-0.908	-0.959	28.200	10.980	10.980	0.000	0.000	0.000	0.000
24	A	90	GLN	0	0.004	0.018	31.498	-0.718	-0.718	0.000	0.000	0.000	0.000
25	A	91	MET	0	0.040	0.031	33.372	-0.352	-0.352	0.000	0.000	0.000	0.000
26	A	92	SER	0	-0.039	-0.022	34.001	-0.327	-0.327	0.000	0.000	0.000	0.000
27	A	93	LYS	1	0.878	0.944	34.465	-9.517	-9.517	0.000	0.000	0.000	0.000
28	A	94	ILE	0	-0.004	0.006	38.205	-0.227	-0.227	0.000	0.000	0.000	0.000
29	A	95	ASP	-1	-0.862	-0.951	38.261	7.985	7.985	0.000	0.000	0.000	0.000
30	A	96	ASN	0	-0.082	-0.058	38.080	-0.315	-0.315	0.000	0.000	0.000	0.000
31	A	97	LEU	0	-0.045	-0.002	41.591	-0.183	-0.183	0.000	0.000	0.000	0.000
32	A	98	LEU	0	-0.003	-0.008	43.546	-0.199	-0.199	0.000	0.000	0.000	0.000
33	A	99	ALA	0	-0.032	0.000	43.058	-0.161	-0.161	0.000	0.000	0.000	0.000
34	A	100	ASP	-1	-0.786	-0.860	45.121	6.450	6.450	0.000	0.000	0.000	0.000
35	A	101	LYS	1	0.913	0.934	46.920	-6.888	-6.888	0.000	0.000	0.000	0.000
36	A	102	SER	0	-0.149	-0.079	50.859	-0.161	-0.161	0.000	0.000	0.000	0.000
37	A	103	SER	0	0.040	0.004	50.405	-0.129	-0.129	0.000	0.000	0.000	0.000
38	A	104	SER	0	-0.015	-0.001	50.884	-0.049	-0.049	0.000	0.000	0.000	0.000
39	A	105	LEU	0	0.083	0.037	50.772	-0.149	-0.149	0.000	0.000	0.000	0.000
40	A	106	SER	0	0.019	0.011	52.947	-0.076	-0.076	0.000	0.000	0.000	0.000
41	A	107	GLY	0	-0.011	0.002	54.655	-0.121	-0.121	0.000	0.000	0.000	0.000
42	A	108	SER	0	-0.016	-0.009	56.003	-0.140	-0.140	0.000	0.000	0.000	0.000
43	A	109	LEU	0	0.026	0.008	55.599	-0.118	-0.118	0.000	0.000	0.000	0.000
44	A	110	GLN	0	0.011	0.025	58.624	-0.141	-0.141	0.000	0.000	0.000	0.000
45	A	111	SER	0	0.030	0.015	60.396	-0.154	-0.154	0.000	0.000	0.000	0.000
46	A	112	PHE	0	-0.011	0.001	61.857	-0.107	-0.107	0.000	0.000	0.000	0.000
47	A	113	PHE	0	0.048	0.003	60.985	-0.089	-0.089	0.000	0.000	0.000	0.000
48	A	114	THR	0	-0.018	-0.011	64.175	-0.114	-0.114	0.000	0.000	0.000	0.000
49	A	115	SER	0	-0.045	-0.018	66.225	-0.088	-0.088	0.000	0.000	0.000	0.000
50	A	116	LEU	0	0.028	0.013	67.504	-0.083	-0.083	0.000	0.000	0.000	0.000
51	A	117	GLN	0	-0.003	0.002	68.335	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	118	THR	0	-0.056	-0.047	70.089	-0.077	-0.077	0.000	0.000	0.000	0.000
53	A	119	LEU	0	-0.005	-0.005	72.082	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	120	VAL	0	-0.017	-0.017	72.260	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	121	SER	0	-0.060	-0.012	74.639	-0.069	-0.069	0.000	0.000	0.000	0.000
56	A	122	ASN	0	-0.005	-0.008	77.001	-0.092	-0.092	0.000	0.000	0.000	0.000
57	A	123	ALA	0	0.029	0.024	77.597	0.012	0.012	0.000	0.000	0.000	0.000
58	A	124	GLU	-1	-0.866	-0.940	78.639	3.862	3.862	0.000	0.000	0.000	0.000
59	A	125	ASP	-1	-0.894	-0.949	78.076	4.160	4.160	0.000	0.000	0.000	0.000
60	A	126	PRO	0	0.064	0.029	77.764	0.064	0.064	0.000	0.000	0.000	0.000
61	A	127	ALA	0	-0.023	0.002	76.537	0.069	0.069	0.000	0.000	0.000	0.000
62	A	128	ALA	0	0.006	0.005	73.962	0.083	0.083	0.000	0.000	0.000	0.000
63	A	129	ARG	1	0.773	0.891	72.981	-4.126	-4.126	0.000	0.000	0.000	0.000
64	A	130	GLN	0	0.021	-0.007	71.706	0.021	0.021	0.000	0.000	0.000	0.000
65	A	131	ALA	0	-0.027	-0.011	70.117	0.080	0.080	0.000	0.000	0.000	0.000
66	A	132	LEU	0	-0.031	-0.002	67.502	0.100	0.100	0.000	0.000	0.000	0.000
67	A	133	ILE	0	0.008	0.011	67.517	0.096	0.096	0.000	0.000	0.000	0.000
68	A	134	GLY	0	0.058	0.041	66.898	0.076	0.076	0.000	0.000	0.000	0.000
69	A	135	LYS	1	0.838	0.903	63.699	-4.914	-4.914	0.000	0.000	0.000	0.000
70	A	136	ALA	0	-0.011	0.000	62.797	0.113	0.113	0.000	0.000	0.000	0.000
71	A	137	GLU	-1	-0.901	-0.962	62.562	5.017	5.017	0.000	0.000	0.000	0.000
72	A	138	GLY	0	-0.011	0.004	60.451	0.102	0.102	0.000	0.000	0.000	0.000
73	A	139	LEU	0	-0.006	0.000	57.415	0.137	0.137	0.000	0.000	0.000	0.000
74	A	140	VAL	0	-0.003	0.001	57.396	0.123	0.123	0.000	0.000	0.000	0.000
75	A	141	ASN	0	-0.021	-0.025	57.039	0.162	0.162	0.000	0.000	0.000	0.000
76	A	142	GLN	0	0.011	0.026	52.386	0.209	0.209	0.000	0.000	0.000	0.000
77	A	143	PHE	0	0.016	-0.017	52.883	0.159	0.159	0.000	0.000	0.000	0.000
78	A	144	LYS	1	0.851	0.928	52.152	-5.518	-5.518	0.000	0.000	0.000	0.000
79	A	145	THR	0	-0.017	0.001	50.533	0.106	0.106	0.000	0.000	0.000	0.000
80	A	146	THR	0	-0.021	-0.013	47.595	0.184	0.184	0.000	0.000	0.000	0.000
81	A	147	ASP	-1	-0.836	-0.925	47.327	6.837	6.837	0.000	0.000	0.000	0.000
82	A	148	GLN	0	-0.029	-0.011	47.479	0.040	0.040	0.000	0.000	0.000	0.000
83	A	149	TYR	0	0.050	0.036	41.154	0.221	0.221	0.000	0.000	0.000	0.000
84	A	150	LEU	0	-0.010	-0.015	42.541	0.237	0.237	0.000	0.000	0.000	0.000
85	A	151	ARG	1	0.811	0.880	42.961	-6.378	-6.378	0.000	0.000	0.000	0.000
86	A	152	ASP	-1	-0.874	-0.931	43.690	7.217	7.217	0.000	0.000	0.000	0.000
87	A	153	GLN	0	-0.043	-0.040	36.472	0.031	0.031	0.000	0.000	0.000	0.000
88	A	154	ASP	-1	-0.812	-0.910	38.790	8.221	8.221	0.000	0.000	0.000	0.000
89	A	155	LYS	1	0.929	0.987	39.477	-7.335	-7.335	0.000	0.000	0.000	0.000
90	A	156	GLN	0	-0.022	-0.022	36.917	0.105	0.105	0.000	0.000	0.000	0.000
91	A	157	VAL	0	0.016	0.015	34.224	0.307	0.307	0.000	0.000	0.000	0.000
92	A	158	ASN	0	0.009	-0.011	34.763	0.354	0.354	0.000	0.000	0.000	0.000
93	A	159	ILE	0	-0.007	0.003	35.565	0.093	0.093	0.000	0.000	0.000	0.000
94	A	160	ALA	0	0.010	0.004	31.587	0.238	0.238	0.000	0.000	0.000	0.000
95	A	161	ILE	0	-0.005	0.015	31.018	0.434	0.434	0.000	0.000	0.000	0.000
96	A	162	GLY	0	0.036	0.016	31.265	0.247	0.247	0.000	0.000	0.000	0.000
97	A	163	SER	0	-0.014	-0.014	29.839	0.107	0.107	0.000	0.000	0.000	0.000
98	A	164	SER	0	-0.041	-0.036	27.221	0.479	0.479	0.000	0.000	0.000	0.000
99	A	165	VAL	0	-0.008	0.008	26.941	0.449	0.449	0.000	0.000	0.000	0.000
100	A	166	ALA	0	-0.021	-0.008	28.127	0.233	0.233	0.000	0.000	0.000	0.000
101	A	167	GLN	0	0.006	0.002	23.730	0.242	0.242	0.000	0.000	0.000	0.000
102	A	168	ILE	0	0.026	0.013	23.376	0.510	0.510	0.000	0.000	0.000	0.000
103	A	169	ASN	0	0.005	0.004	23.819	0.640	0.640	0.000	0.000	0.000	0.000
104	A	170	ASN	0	-0.005	0.002	25.338	0.388	0.388	0.000	0.000	0.000	0.000
105	A	171	TYR	0	0.064	0.020	20.053	0.162	0.162	0.000	0.000	0.000	0.000
106	A	172	ALA	0	0.011	0.009	20.904	0.542	0.542	0.000	0.000	0.000	0.000
107	A	173	LYS	1	0.923	0.955	22.154	-10.660	-10.660	0.000	0.000	0.000	0.000
108	A	174	GLN	0	-0.050	-0.023	20.789	0.571	0.571	0.000	0.000	0.000	0.000
109	A	175	ILE	0	0.008	-0.005	16.438	0.414	0.414	0.000	0.000	0.000	0.000
110	A	176	ALA	0	0.002	0.019	18.775	0.539	0.539	0.000	0.000	0.000	0.000
111	A	177	ASN	0	0.013	-0.002	21.359	-0.161	-0.161	0.000	0.000	0.000	0.000
112	A	178	LEU	0	0.015	0.014	16.546	0.046	0.046	0.000	0.000	0.000	0.000
113	A	179	ASN	0	-0.006	-0.012	16.579	1.551	1.551	0.000	0.000	0.000	0.000
114	A	180	ASP	-1	-0.806	-0.835	18.521	12.672	12.672	0.000	0.000	0.000	0.000
115	A	181	GLN	0	-0.020	-0.019	19.979	-0.268	-0.268	0.000	0.000	0.000	0.000
116	A	182	ILE	0	0.017	0.001	14.221	-0.047	-0.047	0.000	0.000	0.000	0.000
117	A	183	SER	0	-0.038	-0.026	18.023	0.261	0.261	0.000	0.000	0.000	0.000
118	A	184	ARG	1	0.793	0.883	19.891	-12.757	-12.757	0.000	0.000	0.000	0.000
119	A	185	MET	0	-0.044	0.001	18.760	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	186	THR	0	-0.087	-0.046	17.018	-0.151	-0.151	0.000	0.000	0.000	0.000
121	A	195	ASN	0	0.013	-0.018	11.737	-0.317	-0.317	0.000	0.000	0.000	0.000
122	A	196	ASP	-1	-0.794	-0.887	11.649	20.150	20.150	0.000	0.000	0.000	0.000
123	A	197	LEU	0	0.001	0.007	14.023	0.264	0.264	0.000	0.000	0.000	0.000
124	A	198	LEU	0	-0.011	-0.016	9.449	-0.244	-0.244	0.000	0.000	0.000	0.000
125	A	199	ASP	-1	-0.862	-0.919	9.012	33.268	33.268	0.000	0.000	0.000	0.000
126	A	200	GLN	0	-0.091	-0.069	10.980	-0.735	-0.735	0.000	0.000	0.000	0.000
127	A	201	ARG	1	0.885	0.956	11.118	-24.354	-24.354	0.000	0.000	0.000	0.000
128	A	202	ASP	-1	-0.757	-0.842	8.758	32.712	32.712	0.000	0.000	0.000	0.000
129	A	203	GLN	0	-0.011	-0.006	10.794	1.198	1.198	0.000	0.000	0.000	0.000
130	A	204	LEU	0	-0.010	-0.012	12.957	-1.078	-1.078	0.000	0.000	0.000	0.000
131	A	205	VAL	0	0.016	0.009	12.509	-1.034	-1.034	0.000	0.000	0.000	0.000
132	A	206	SER	0	-0.008	-0.009	10.990	-0.346	-0.346	0.000	0.000	0.000	0.000
133	A	207	GLU	-1	-0.823	-0.879	13.786	17.665	17.665	0.000	0.000	0.000	0.000
134	A	208	LEU	0	0.020	0.011	17.291	-1.046	-1.046	0.000	0.000	0.000	0.000
135	A	209	ASN	0	0.020	0.014	14.883	-1.507	-1.507	0.000	0.000	0.000	0.000
136	A	210	LYS	1	0.800	0.897	16.146	-18.984	-18.984	0.000	0.000	0.000	0.000
137	A	211	ILE	0	-0.046	-0.009	19.027	-0.831	-0.831	0.000	0.000	0.000	0.000
138	A	212	VAL	0	0.006	-0.007	21.302	-0.717	-0.717	0.000	0.000	0.000	0.000
139	A	213	GLY	0	0.010	0.011	19.180	0.739	0.739	0.000	0.000	0.000	0.000
140	A	214	VAL	0	-0.060	-0.041	16.472	-0.811	-0.811	0.000	0.000	0.000	0.000
141	A	215	GLU	-1	-0.938	-0.963	15.832	17.888	17.888	0.000	0.000	0.000	0.000
142	A	216	VAL	0	0.003	-0.016	11.489	-0.690	-0.690	0.000	0.000	0.000	0.000
143	A	217	SER	0	0.003	0.011	14.172	0.043	0.043	0.000	0.000	0.000	0.000
144	A	218	VAL	0	-0.022	-0.019	11.471	0.172	0.172	0.000	0.000	0.000	0.000
145	A	219	GLN	0	-0.034	-0.026	14.821	-0.942	-0.942	0.000	0.000	0.000	0.000
146	A	220	ASP	-1	-0.906	-0.942	16.629	15.951	15.951	0.000	0.000	0.000	0.000
147	A	221	GLY	0	0.013	0.002	17.513	-0.653	-0.653	0.000	0.000	0.000	0.000
148	A	222	GLY	0	-0.025	-0.015	14.395	0.413	0.413	0.000	0.000	0.000	0.000
149	A	223	THR	0	-0.010	0.001	14.294	1.181	1.181	0.000	0.000	0.000	0.000
150	A	224	TYR	0	-0.065	-0.071	9.080	0.084	0.084	0.000	0.000	0.000	0.000
151	A	225	ASN	0	0.019	0.016	15.611	-1.361	-1.361	0.000	0.000	0.000	0.000
152	A	226	LEU	0	-0.010	0.003	14.999	1.173	1.173	0.000	0.000	0.000	0.000
153	A	227	THR	0	-0.003	-0.012	18.373	-1.210	-1.210	0.000	0.000	0.000	0.000
154	A	228	MET	0	0.001	0.027	20.181	0.449	0.449	0.000	0.000	0.000	0.000
155	A	229	ALA	0	0.082	0.031	22.660	-0.103	-0.103	0.000	0.000	0.000	0.000
156	A	230	ASN	0	-0.061	-0.032	23.792	0.156	0.156	0.000	0.000	0.000	0.000
157	A	231	GLY	0	0.044	0.023	25.006	-0.427	-0.427	0.000	0.000	0.000	0.000
158	A	232	TYR	0	-0.045	-0.041	25.942	-0.021	-0.021	0.000	0.000	0.000	0.000
159	A	233	THR	0	-0.005	-0.009	22.443	0.369	0.369	0.000	0.000	0.000	0.000
160	A	234	LEU	0	0.039	0.017	22.115	-0.389	-0.389	0.000	0.000	0.000	0.000
161	A	235	VAL	0	-0.011	-0.001	19.214	-0.288	-0.288	0.000	0.000	0.000	0.000
162	A	236	GLN	0	0.075	0.042	20.750	0.180	0.180	0.000	0.000	0.000	0.000
163	A	237	GLY	0	0.048	0.026	19.909	-0.644	-0.644	0.000	0.000	0.000	0.000
164	A	238	SER	0	-0.035	-0.039	20.945	0.432	0.432	0.000	0.000	0.000	0.000
165	A	239	THR	0	-0.041	-0.004	23.409	-0.652	-0.652	0.000	0.000	0.000	0.000
166	A	240	ALA	0	0.010	0.017	23.844	0.533	0.533	0.000	0.000	0.000	0.000
167	A	241	ARG	1	0.868	0.937	25.152	-12.191	-12.191	0.000	0.000	0.000	0.000
168	A	242	GLN	0	-0.049	-0.037	26.486	0.063	0.063	0.000	0.000	0.000	0.000
169	A	243	LEU	0	0.028	0.029	26.291	-0.124	-0.124	0.000	0.000	0.000	0.000
170	A	244	ALA	0	0.023	0.011	30.044	-0.104	-0.104	0.000	0.000	0.000	0.000
171	A	245	ALA	0	-0.008	0.005	33.326	0.087	0.087	0.000	0.000	0.000	0.000
172	A	246	VAL	0	-0.004	-0.010	34.771	-0.216	-0.216	0.000	0.000	0.000	0.000
173	A	247	PRO	0	0.013	0.004	38.148	0.129	0.129	0.000	0.000	0.000	0.000
174	A	248	SER	0	-0.020	-0.021	39.387	0.024	0.024	0.000	0.000	0.000	0.000
175	A	249	SER	0	-0.024	-0.040	40.581	-0.238	-0.238	0.000	0.000	0.000	0.000
176	A	250	ALA	0	-0.057	-0.040	42.436	-0.210	-0.210	0.000	0.000	0.000	0.000
177	A	251	ASP	-1	-0.772	-0.857	42.959	7.147	7.147	0.000	0.000	0.000	0.000
178	A	252	PRO	0	0.061	0.039	43.287	0.173	0.173	0.000	0.000	0.000	0.000
179	A	253	THR	0	-0.123	-0.075	44.707	0.032	0.032	0.000	0.000	0.000	0.000
180	A	254	ARG	1	0.795	0.879	38.737	-8.018	-8.018	0.000	0.000	0.000	0.000
181	A	255	THR	0	-0.015	0.005	35.937	-0.005	-0.005	0.000	0.000	0.000	0.000
182	A	256	THR	0	0.006	-0.001	35.025	0.275	0.275	0.000	0.000	0.000	0.000
183	A	257	VAL	0	-0.004	-0.009	29.610	0.035	0.035	0.000	0.000	0.000	0.000
184	A	258	ALA	0	0.009	0.017	33.024	-0.088	-0.088	0.000	0.000	0.000	0.000
185	A	259	TYR	0	0.016	-0.004	30.235	0.351	0.351	0.000	0.000	0.000	0.000
186	A	260	VAL	0	-0.026	-0.019	31.424	-0.323	-0.323	0.000	0.000	0.000	0.000
187	A	261	ASP	-1	-0.868	-0.920	32.748	9.094	9.094	0.000	0.000	0.000	0.000
188	A	262	GLU	-1	-0.955	-0.986	33.829	9.279	9.279	0.000	0.000	0.000	0.000
189	A	263	ALA	0	-0.063	-0.025	36.619	-0.230	-0.230	0.000	0.000	0.000	0.000
190	A	264	ALA	0	-0.047	-0.031	38.952	-0.218	-0.218	0.000	0.000	0.000	0.000
191	A	265	GLY	0	0.023	0.028	38.666	-0.149	-0.149	0.000	0.000	0.000	0.000
192	A	266	ASN	0	-0.042	-0.035	36.298	0.443	0.443	0.000	0.000	0.000	0.000
193	A	267	ILE	0	0.030	0.019	34.863	-0.252	-0.252	0.000	0.000	0.000	0.000
194	A	268	GLU	-1	-0.809	-0.894	34.617	8.603	8.603	0.000	0.000	0.000	0.000
195	A	269	ILE	0	-0.033	-0.018	29.187	0.044	0.044	0.000	0.000	0.000	0.000
196	A	270	PRO	0	-0.003	-0.008	33.085	-0.071	-0.071	0.000	0.000	0.000	0.000
197	A	271	GLU	-1	-0.749	-0.886	32.046	9.466	9.466	0.000	0.000	0.000	0.000
198	A	272	LYS	1	0.929	0.975	30.496	-8.783	-8.783	0.000	0.000	0.000	0.000
199	A	273	LEU	0	-0.046	-0.031	28.154	0.279	0.279	0.000	0.000	0.000	0.000
200	A	274	LEU	0	-0.003	-0.001	26.842	0.472	0.472	0.000	0.000	0.000	0.000
201	A	275	ASN	0	-0.015	0.003	26.946	0.152	0.152	0.000	0.000	0.000	0.000
202	A	276	THR	0	0.001	-0.005	21.431	0.407	0.407	0.000	0.000	0.000	0.000
203	A	277	GLY	0	0.052	0.039	21.644	-0.179	-0.179	0.000	0.000	0.000	0.000
204	A	278	SER	0	0.002	-0.012	22.479	-0.512	-0.512	0.000	0.000	0.000	0.000
205	A	279	LEU	0	-0.007	0.005	25.074	-0.599	-0.599	0.000	0.000	0.000	0.000
206	A	280	GLY	0	0.066	0.028	25.908	-0.526	-0.526	0.000	0.000	0.000	0.000
207	A	281	GLY	0	-0.020	-0.016	26.528	-0.384	-0.384	0.000	0.000	0.000	0.000
208	A	282	LEU	0	-0.072	-0.040	27.996	-0.478	-0.478	0.000	0.000	0.000	0.000
209	A	283	LEU	0	-0.017	-0.006	29.797	-0.404	-0.404	0.000	0.000	0.000	0.000
210	A	284	THR	0	0.012	0.005	29.338	-0.423	-0.423	0.000	0.000	0.000	0.000
211	A	285	PHE	0	-0.010	-0.004	31.882	-0.274	-0.274	0.000	0.000	0.000	0.000
212	A	286	ARG	1	0.806	0.913	33.621	-9.192	-9.192	0.000	0.000	0.000	0.000
213	A	287	SER	0	0.035	0.017	35.318	-0.180	-0.180	0.000	0.000	0.000	0.000
214	A	288	GLN	0	-0.019	-0.005	33.992	-0.182	-0.182	0.000	0.000	0.000	0.000
215	A	289	ASP	-1	-0.764	-0.860	34.160	9.190	9.190	0.000	0.000	0.000	0.000
216	A	290	LEU	0	-0.034	0.016	37.572	-0.266	-0.266	0.000	0.000	0.000	0.000
217	A	291	ASP	-1	-0.778	-0.873	39.568	7.769	7.769	0.000	0.000	0.000	0.000
218	A	292	GLN	0	-0.007	-0.001	40.816	-0.162	-0.162	0.000	0.000	0.000	0.000
219	A	293	THR	0	-0.026	-0.027	40.825	-0.220	-0.220	0.000	0.000	0.000	0.000
220	A	294	ARG	1	0.903	0.940	43.042	-7.538	-7.538	0.000	0.000	0.000	0.000
221	A	295	ASN	0	-0.009	-0.013	45.357	-0.272	-0.272	0.000	0.000	0.000	0.000
222	A	296	THR	0	-0.027	-0.036	45.268	-0.178	-0.178	0.000	0.000	0.000	0.000
223	A	297	LEU	0	-0.019	-0.003	47.625	-0.161	-0.161	0.000	0.000	0.000	0.000
224	A	298	GLY	0	0.047	0.020	49.498	-0.154	-0.154	0.000	0.000	0.000	0.000
225	A	299	GLN	0	-0.044	-0.044	50.866	-0.065	-0.065	0.000	0.000	0.000	0.000
226	A	300	LEU	0	-0.036	-0.005	52.112	-0.146	-0.146	0.000	0.000	0.000	0.000
227	A	301	ALA	0	0.023	0.011	53.810	-0.131	-0.131	0.000	0.000	0.000	0.000
228	A	302	LEU	0	0.022	0.007	55.409	-0.116	-0.116	0.000	0.000	0.000	0.000
229	A	303	ALA	0	-0.001	-0.004	56.600	-0.118	-0.118	0.000	0.000	0.000	0.000
230	A	304	PHE	0	-0.049	-0.025	58.036	-0.110	-0.110	0.000	0.000	0.000	0.000
231	A	305	ALA	0	0.009	0.001	59.678	-0.109	-0.109	0.000	0.000	0.000	0.000
232	A	306	ASP	-1	-0.837	-0.937	61.270	5.167	5.167	0.000	0.000	0.000	0.000
233	A	307	ALA	0	-0.041	-0.010	62.578	-0.107	-0.107	0.000	0.000	0.000	0.000
234	A	308	PHE	0	0.033	0.005	63.966	-0.098	-0.098	0.000	0.000	0.000	0.000
235	A	309	ASN	0	0.034	0.020	65.243	-0.130	-0.130	0.000	0.000	0.000	0.000
236	A	310	ALA	0	-0.022	-0.009	66.905	-0.097	-0.097	0.000	0.000	0.000	0.000
237	A	311	GLN	0	0.007	-0.001	68.442	-0.049	-0.049	0.000	0.000	0.000	0.000
238	A	312	HIS	0	0.014	0.019	69.881	-0.098	-0.098	0.000	0.000	0.000	0.000
239	A	313	THR	0	-0.035	-0.010	71.242	-0.085	-0.085	0.000	0.000	0.000	0.000
240	A	314	LYS	1	0.802	0.898	70.300	-4.638	-4.638	0.000	0.000	0.000	0.000
241	A	315	GLY	0	0.004	0.004	75.554	-0.046	-0.046	0.000	0.000	0.000	0.000
242	A	316	TYR	0	-0.041	-0.032	77.031	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	317	ASP	-1	-0.832	-0.922	77.993	4.106	4.106	0.000	0.000	0.000	0.000
244	A	318	ALA	0	0.009	0.014	79.370	-0.051	-0.051	0.000	0.000	0.000	0.000
245	A	319	ASP	-1	-0.935	-0.963	81.745	3.880	3.880	0.000	0.000	0.000	0.000
246	A	320	GLY	0	-0.064	-0.038	83.070	-0.048	-0.048	0.000	0.000	0.000	0.000
247	A	321	ASN	0	-0.026	0.006	81.136	-0.052	-0.052	0.000	0.000	0.000	0.000
248	A	322	LYS	1	0.865	0.950	77.664	-4.107	-4.107	0.000	0.000	0.000	0.000
249	A	323	GLY	0	0.039	0.025	75.521	0.018	0.018	0.000	0.000	0.000	0.000
250	A	324	LYS	1	0.887	0.923	73.397	-4.254	-4.254	0.000	0.000	0.000	0.000
251	A	325	ASP	-1	-0.848	-0.914	68.090	4.794	4.794	0.000	0.000	0.000	0.000
252	A	326	PHE	0	0.052	0.013	66.664	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	327	PHE	0	-0.006	-0.015	62.906	0.029	0.029	0.000	0.000	0.000	0.000
254	A	328	SER	0	-0.019	0.001	63.121	-0.077	-0.077	0.000	0.000	0.000	0.000
255	A	329	ILE	0	-0.010	-0.008	57.062	0.066	0.066	0.000	0.000	0.000	0.000
256	A	330	GLY	0	0.023	0.022	57.007	-0.058	-0.058	0.000	0.000	0.000	0.000
257	A	331	SER	0	-0.049	-0.040	57.848	-0.048	-0.048	0.000	0.000	0.000	0.000
258	A	332	PRO	0	-0.015	-0.011	54.744	0.092	0.092	0.000	0.000	0.000	0.000
259	A	333	VAL	0	-0.009	0.018	51.310	-0.079	-0.079	0.000	0.000	0.000	0.000
260	A	334	VAL	0	-0.032	-0.030	52.079	0.095	0.095	0.000	0.000	0.000	0.000
261	A	335	TYR	0	-0.002	0.008	48.672	-0.062	-0.062	0.000	0.000	0.000	0.000
262	A	336	SER	0	0.027	-0.001	50.135	0.062	0.062	0.000	0.000	0.000	0.000
263	A	337	ASN	0	0.013	0.020	43.892	0.076	0.076	0.000	0.000	0.000	0.000
264	A	338	SER	0	0.036	0.016	44.808	-0.093	-0.093	0.000	0.000	0.000	0.000
265	A	339	ASN	0	-0.045	-0.028	42.686	-0.039	-0.039	0.000	0.000	0.000	0.000
266	A	340	ASN	0	0.010	0.022	46.902	0.086	0.086	0.000	0.000	0.000	0.000
267	A	341	ALA	0	-0.037	-0.011	50.437	0.006	0.006	0.000	0.000	0.000	0.000
268	A	342	ASP	-1	-0.804	-0.884	53.084	5.610	5.610	0.000	0.000	0.000	0.000
269	A	343	LYS	1	0.829	0.894	49.399	-6.489	-6.489	0.000	0.000	0.000	0.000
270	A	344	THR	0	-0.074	-0.049	54.140	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	345	VAL	0	0.011	0.025	56.120	-0.095	-0.095	0.000	0.000	0.000	0.000
272	A	346	SER	0	-0.012	-0.008	55.627	0.164	0.164	0.000	0.000	0.000	0.000
273	A	347	LEU	0	-0.023	0.006	54.420	-0.090	-0.090	0.000	0.000	0.000	0.000
274	A	348	THR	0	-0.023	-0.012	57.011	0.014	0.014	0.000	0.000	0.000	0.000
275	A	349	ALA	0	0.027	0.010	56.547	-0.025	-0.025	0.000	0.000	0.000	0.000
276	A	350	LYS	1	0.962	0.986	58.560	-4.956	-4.956	0.000	0.000	0.000	0.000
277	A	351	VAL	0	0.055	0.022	58.087	0.020	0.020	0.000	0.000	0.000	0.000
278	A	352	VAL	0	-0.087	-0.052	60.667	-0.101	-0.101	0.000	0.000	0.000	0.000
279	A	353	ASP	-1	-0.792	-0.876	61.412	5.151	5.151	0.000	0.000	0.000	0.000
280	A	354	SER	0	0.042	0.020	59.328	0.088	0.088	0.000	0.000	0.000	0.000
281	A	355	THR	0	-0.086	-0.043	58.154	0.096	0.096	0.000	0.000	0.000	0.000
282	A	356	LYS	1	0.867	0.912	57.081	-5.209	-5.209	0.000	0.000	0.000	0.000
283	A	357	VAL	0	0.001	0.022	53.883	0.092	0.092	0.000	0.000	0.000	0.000
284	A	358	GLN	0	-0.009	0.003	50.083	0.143	0.143	0.000	0.000	0.000	0.000
285	A	359	ALA	0	-0.011	0.010	47.542	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	360	THR	0	-0.005	-0.016	45.980	0.252	0.252	0.000	0.000	0.000	0.000
287	A	361	ASP	-1	-0.842	-0.907	45.207	6.884	6.884	0.000	0.000	0.000	0.000
288	A	362	TYR	0	-0.037	-0.058	46.892	0.050	0.050	0.000	0.000	0.000	0.000
289	A	363	LYS	1	0.942	0.984	43.324	-7.299	-7.299	0.000	0.000	0.000	0.000
290	A	364	ILE	0	-0.006	-0.008	46.891	-0.033	-0.033	0.000	0.000	0.000	0.000
291	A	365	VAL	0	-0.030	-0.040	46.736	0.060	0.060	0.000	0.000	0.000	0.000
292	A	366	PHE	0	0.004	0.031	50.148	-0.064	-0.064	0.000	0.000	0.000	0.000
293	A	367	ASP	-1	-0.787	-0.894	51.324	6.100	6.100	0.000	0.000	0.000	0.000
294	A	368	GLY	0	0.012	-0.006	52.591	0.009	0.009	0.000	0.000	0.000	0.000
295	A	369	THR	0	-0.052	-0.007	55.882	-0.153	-0.153	0.000	0.000	0.000	0.000
296	A	370	ASP	-1	-0.891	-0.952	55.495	5.471	5.471	0.000	0.000	0.000	0.000
297	A	371	TRP	0	-0.004	-0.015	53.910	0.116	0.116	0.000	0.000	0.000	0.000
298	A	372	GLN	0	0.006	0.012	49.386	0.004	0.004	0.000	0.000	0.000	0.000
299	A	373	VAL	0	0.007	0.018	49.670	0.091	0.091	0.000	0.000	0.000	0.000
300	A	374	THR	0	-0.015	-0.017	43.045	0.017	0.017	0.000	0.000	0.000	0.000
301	A	375	ARG	1	0.834	0.887	46.030	-6.434	-6.434	0.000	0.000	0.000	0.000
302	A	376	THR	0	-0.027	-0.033	41.949	0.100	0.100	0.000	0.000	0.000	0.000
303	A	377	ALA	0	0.010	0.010	41.324	0.191	0.191	0.000	0.000	0.000	0.000
304	A	378	ASP	-1	-0.811	-0.885	41.502	7.190	7.190	0.000	0.000	0.000	0.000
305	A	379	ASN	0	-0.077	-0.038	38.560	0.178	0.178	0.000	0.000	0.000	0.000
306	A	380	THR	0	-0.050	-0.025	42.080	-0.092	-0.092	0.000	0.000	0.000	0.000
307	A	381	THR	0	-0.036	-0.029	44.573	-0.023	-0.023	0.000	0.000	0.000	0.000
308	A	382	PHE	0	-0.030	-0.013	47.389	-0.062	-0.062	0.000	0.000	0.000	0.000
309	A	383	THR	0	0.008	-0.013	50.973	0.035	0.035	0.000	0.000	0.000	0.000
310	A	384	ALA	0	-0.046	-0.017	53.685	-0.064	-0.064	0.000	0.000	0.000	0.000
311	A	385	THR	0	0.047	0.033	56.055	-0.017	-0.017	0.000	0.000	0.000	0.000
312	A	386	LYS	1	0.887	0.942	59.687	-5.258	-5.258	0.000	0.000	0.000	0.000
313	A	387	ASP	-1	-0.745	-0.852	62.303	4.922	4.922	0.000	0.000	0.000	0.000
314	A	388	ALA	0	0.013	0.001	65.476	0.000	0.000	0.000	0.000	0.000	0.000
315	A	389	ASP	-1	-0.876	-0.912	67.233	4.665	4.665	0.000	0.000	0.000	0.000
316	A	390	GLY	0	-0.054	-0.036	64.814	0.024	0.024	0.000	0.000	0.000	0.000
317	A	391	LYS	1	0.767	0.868	62.401	-4.805	-4.805	0.000	0.000	0.000	0.000
318	A	392	LEU	0	0.006	0.007	55.893	-0.013	-0.013	0.000	0.000	0.000	0.000
319	A	393	GLU	-1	-0.814	-0.897	59.433	5.106	5.106	0.000	0.000	0.000	0.000
320	A	394	ILE	0	-0.018	-0.012	53.266	0.068	0.068	0.000	0.000	0.000	0.000
321	A	395	ASP	-1	-0.756	-0.812	52.262	6.127	6.127	0.000	0.000	0.000	0.000
322	A	396	GLY	0	0.045	0.017	55.836	0.022	0.022	0.000	0.000	0.000	0.000
323	A	397	LEU	0	-0.031	-0.009	54.475	-0.074	-0.074	0.000	0.000	0.000	0.000
324	A	398	LYS	1	0.748	0.846	58.969	-5.073	-5.073	0.000	0.000	0.000	0.000
325	A	399	VAL	0	0.005	-0.018	55.919	0.019	0.019	0.000	0.000	0.000	0.000
326	A	400	THR	0	-0.014	-0.006	59.256	-0.081	-0.081	0.000	0.000	0.000	0.000
327	A	401	VAL	0	0.016	-0.010	57.898	0.069	0.069	0.000	0.000	0.000	0.000
328	A	402	GLY	0	0.004	0.022	60.154	0.022	0.022	0.000	0.000	0.000	0.000
329	A	403	THR	0	-0.011	-0.023	62.690	-0.042	-0.042	0.000	0.000	0.000	0.000
330	A	404	GLY	0	0.032	0.005	60.570	0.015	0.015	0.000	0.000	0.000	0.000
331	A	405	ALA	0	-0.045	0.000	56.718	0.074	0.074	0.000	0.000	0.000	0.000
332	A	406	GLN	0	0.028	0.010	54.733	-0.078	-0.078	0.000	0.000	0.000	0.000
333	A	407	LYS	1	0.858	0.911	50.707	-6.221	-6.221	0.000	0.000	0.000	0.000
334	A	408	ASN	0	-0.092	-0.062	48.079	0.016	0.016	0.000	0.000	0.000	0.000
335	A	409	ASP	-1	-0.755	-0.838	48.852	6.284	6.284	0.000	0.000	0.000	0.000
336	A	410	SER	0	-0.043	-0.048	46.920	0.079	0.079	0.000	0.000	0.000	0.000
337	A	411	PHE	0	-0.021	-0.012	49.146	-0.022	-0.022	0.000	0.000	0.000	0.000
338	A	412	LEU	0	-0.030	-0.010	44.736	0.076	0.076	0.000	0.000	0.000	0.000
339	A	413	LEU	0	-0.009	0.002	48.429	-0.082	-0.082	0.000	0.000	0.000	0.000
340	A	414	LYS	1	0.895	0.933	44.877	-7.082	-7.082	0.000	0.000	0.000	0.000
341	A	415	PRO	0	-0.015	-0.002	50.014	-0.116	-0.116	0.000	0.000	0.000	0.000
342	A	416	VAL	0	0.058	0.010	50.000	-0.114	-0.114	0.000	0.000	0.000	0.000
343	A	417	SER	0	0.027	0.034	48.305	-0.060	-0.060	0.000	0.000	0.000	0.000
344	A	418	ASN	0	0.026	0.004	49.936	0.143	0.143	0.000	0.000	0.000	0.000
345	A	419	ALA	0	0.011	0.032	52.989	-0.111	-0.111	0.000	0.000	0.000	0.000
346	A	420	ILE	0	0.044	0.010	51.198	-0.130	-0.130	0.000	0.000	0.000	0.000
347	A	421	VAL	0	0.002	0.010	52.861	-0.065	-0.065	0.000	0.000	0.000	0.000
348	A	422	ASP	-1	-0.898	-0.952	54.789	5.665	5.665	0.000	0.000	0.000	0.000
349	A	423	MET	0	-0.076	-0.008	57.704	-0.079	-0.079	0.000	0.000	0.000	0.000
350	A	424	ASN	0	-0.038	-0.041	59.449	0.088	0.088	0.000	0.000	0.000	0.000
351	A	425	VAL	0	0.025	0.023	62.541	-0.012	-0.012	0.000	0.000	0.000	0.000
352	A	426	LYS	1	0.802	0.890	65.560	-4.878	-4.878	0.000	0.000	0.000	0.000
353	A	427	VAL	0	-0.015	0.008	68.611	-0.073	-0.073	0.000	0.000	0.000	0.000
354	A	428	THR	0	0.009	0.001	70.135	0.020	0.020	0.000	0.000	0.000	0.000
355	A	429	ASN	0	0.000	-0.009	71.989	-0.012	-0.012	0.000	0.000	0.000	0.000
356	A	430	GLU	-1	-0.827	-0.931	74.786	4.172	4.172	0.000	0.000	0.000	0.000
357	A	431	ALA	0	0.100	0.055	75.759	0.007	0.007	0.000	0.000	0.000	0.000
358	A	432	GLU	-1	-0.839	-0.926	75.526	4.253	4.253	0.000	0.000	0.000	0.000
359	A	433	ILE	0	-0.051	-0.016	72.379	0.042	0.042	0.000	0.000	0.000	0.000
360	A	434	ALA	0	0.005	-0.009	74.426	-0.071	-0.071	0.000	0.000	0.000	0.000
361	A	435	MET	0	-0.027	0.008	74.055	0.061	0.061	0.000	0.000	0.000	0.000
362	A	436	ALA	0	0.017	0.033	76.616	0.007	0.007	0.000	0.000	0.000	0.000
363	A	437	SER	0	-0.083	-0.054	78.896	0.030	0.030	0.000	0.000	0.000	0.000
364	A	438	GLU	-1	-0.920	-0.975	79.928	3.865	3.865	0.000	0.000	0.000	0.000
365	A	439	SER	0	-0.037	-0.026	83.412	0.000	0.000	0.000	0.000	0.000	0.000
366	A	440	LYS	1	0.860	0.936	84.805	-3.889	-3.889	0.000	0.000	0.000	0.000
367	A	441	LEU	0	-0.080	-0.030	86.612	-0.098	-0.098	0.000	0.000	0.000	0.000
368	A	450	SER	0	-0.011	-0.015	81.931	0.006	0.006	0.000	0.000	0.000	0.000
369	A	451	ASP	-1	-0.753	-0.863	80.961	4.043	4.043	0.000	0.000	0.000	0.000
370	A	452	ASN	0	-0.005	-0.019	77.318	0.003	0.003	0.000	0.000	0.000	0.000
371	A	453	ARG	1	0.931	0.948	76.497	-3.902	-3.902	0.000	0.000	0.000	0.000
372	A	454	ASN	0	-0.025	-0.005	73.548	0.066	0.066	0.000	0.000	0.000	0.000
373	A	455	GLY	0	0.056	0.011	73.006	0.073	0.073	0.000	0.000	0.000	0.000
374	A	456	GLN	0	-0.057	-0.034	71.054	0.038	0.038	0.000	0.000	0.000	0.000
375	A	457	ALA	0	0.008	0.008	71.108	0.064	0.064	0.000	0.000	0.000	0.000
376	A	458	LEU	0	-0.053	-0.029	68.662	0.082	0.082	0.000	0.000	0.000	0.000
377	A	459	LEU	0	-0.010	-0.010	66.666	0.102	0.102	0.000	0.000	0.000	0.000
378	A	460	ASP	-1	-0.843	-0.919	66.536	4.702	4.702	0.000	0.000	0.000	0.000
379	A	461	LEU	0	-0.084	-0.034	64.136	0.076	0.076	0.000	0.000	0.000	0.000
380	A	462	GLN	0	-0.050	-0.020	61.578	0.162	0.162	0.000	0.000	0.000	0.000
381	A	463	ASN	0	-0.034	-0.022	61.176	0.145	0.145	0.000	0.000	0.000	0.000
382	A	464	SER	0	0.005	0.019	62.508	0.016	0.016	0.000	0.000	0.000	0.000
383	A	465	ASN	0	-0.001	-0.006	58.323	0.109	0.109	0.000	0.000	0.000	0.000
384	A	466	VAL	0	0.008	-0.007	59.468	0.009	0.009	0.000	0.000	0.000	0.000
385	A	467	VAL	0	0.011	0.008	53.477	0.023	0.023	0.000	0.000	0.000	0.000
386	A	468	GLY	0	-0.003	-0.010	53.948	0.073	0.073	0.000	0.000	0.000	0.000
387	A	469	GLY	0	-0.006	0.010	54.980	0.023	0.023	0.000	0.000	0.000	0.000
388	A	470	ASN	0	-0.061	-0.045	52.340	-0.046	-0.046	0.000	0.000	0.000	0.000
389	A	471	LYS	1	0.940	0.992	49.732	-6.288	-6.288	0.000	0.000	0.000	0.000
390	A	472	THR	0	0.055	0.019	55.416	-0.043	-0.043	0.000	0.000	0.000	0.000
391	A	473	PHE	0	0.020	-0.008	55.458	0.128	0.128	0.000	0.000	0.000	0.000
392	A	474	ASN	0	0.017	0.004	54.609	0.144	0.144	0.000	0.000	0.000	0.000
393	A	475	ASP	-1	-0.796	-0.868	53.063	5.926	5.926	0.000	0.000	0.000	0.000
394	A	476	ALA	0	-0.052	-0.012	51.154	0.170	0.170	0.000	0.000	0.000	0.000
395	A	477	TYR	0	0.029	0.006	48.688	0.150	0.150	0.000	0.000	0.000	0.000
396	A	478	ALA	0	0.007	0.007	48.710	0.162	0.162	0.000	0.000	0.000	0.000
397	A	479	THR	0	-0.009	-0.023	46.289	0.153	0.153	0.000	0.000	0.000	0.000
398	A	480	LEU	0	0.008	0.026	43.973	0.183	0.183	0.000	0.000	0.000	0.000
399	A	481	VAL	0	0.006	-0.004	43.905	0.201	0.201	0.000	0.000	0.000	0.000
400	A	482	SER	0	-0.011	0.003	43.185	0.218	0.218	0.000	0.000	0.000	0.000
401	A	483	ASP	-1	-0.900	-0.950	41.286	7.623	7.623	0.000	0.000	0.000	0.000
402	A	484	VAL	0	-0.050	-0.030	39.338	0.303	0.303	0.000	0.000	0.000	0.000
403	A	485	GLY	0	0.071	0.048	38.295	0.285	0.285	0.000	0.000	0.000	0.000
404	A	486	ASN	0	-0.060	-0.046	37.793	0.355	0.355	0.000	0.000	0.000	0.000
405	A	487	LYS	1	0.869	0.942	34.333	-8.335	-8.335	0.000	0.000	0.000	0.000
406	A	488	THR	0	0.031	0.001	33.625	0.456	0.456	0.000	0.000	0.000	0.000
407	A	489	SER	0	-0.029	-0.011	32.980	0.403	0.403	0.000	0.000	0.000	0.000
408	A	490	THR	0	0.017	-0.003	30.640	0.365	0.365	0.000	0.000	0.000	0.000
409	A	491	LEU	0	-0.002	-0.004	29.019	0.511	0.511	0.000	0.000	0.000	0.000
410	A	492	LYS	1	0.963	1.016	28.113	-9.736	-9.736	0.000	0.000	0.000	0.000
411	A	493	THR	0	-0.015	0.011	27.540	0.431	0.431	0.000	0.000	0.000	0.000
412	A	494	SER	0	-0.006	-0.003	25.091	0.536	0.536	0.000	0.000	0.000	0.000
413	A	495	SER	0	-0.020	-0.023	23.540	0.641	0.641	0.000	0.000	0.000	0.000
414	A	496	THR	0	-0.038	-0.021	23.029	0.582	0.582	0.000	0.000	0.000	0.000
415	A	497	THR	0	-0.030	-0.038	21.106	0.545	0.545	0.000	0.000	0.000	0.000
416	A	498	GLN	0	-0.009	-0.001	17.190	1.532	1.532	0.000	0.000	0.000	0.000
417	A	499	ALA	0	0.055	0.029	18.097	1.049	1.049	0.000	0.000	0.000	0.000
418	A	500	ASN	0	-0.032	-0.023	18.282	0.874	0.874	0.000	0.000	0.000	0.000
419	A	501	VAL	0	0.041	0.037	14.500	0.953	0.953	0.000	0.000	0.000	0.000
420	A	502	VAL	0	0.011	0.007	13.771	1.667	1.667	0.000	0.000	0.000	0.000
421	A	503	LYS	1	0.885	0.942	13.276	-13.851	-13.851	0.000	0.000	0.000	0.000
422	A	504	GLN	0	-0.063	-0.039	13.633	0.323	0.323	0.000	0.000	0.000	0.000
423	A	505	LEU	0	0.026	0.011	9.070	1.103	1.103	0.000	0.000	0.000	0.000
424	A	506	TYR	0	0.034	0.020	8.745	2.861	2.861	0.000	0.000	0.000	0.000
425	A	507	LYS	1	0.942	0.974	9.015	-17.386	-17.386	0.000	0.000	0.000	0.000
426	A	508	GLN	0	-0.046	-0.035	8.309	1.898	1.898	0.000	0.000	0.000	0.000
427	A	509	GLN	0	0.017	0.017	4.080	0.862	1.119	0.000	-0.063	-0.194	0.000
428	A	510	GLN	0	-0.053	-0.020	5.065	3.795	3.930	-0.001	0.000	-0.133	0.000
429	A	511	SER	0	-0.020	0.004	6.201	-2.850	-2.850	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:67:ASP)