FMO DATABASE

FMODB ID: J2LY9

Calculation Name: 4WJS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4WJS

Chain ID: A

ChEMBL ID:

UniProt ID: G0SC29

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptH
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	485
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9552148.122184
FMO2-HF: Nuclear repulsion	9364334.486978
FMO2-HF: Total energy	-187813.635207
FMO2-MP2: Total energy	-188368.861967

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:33:ASP)

Summations of interaction energy for fragment #1(A:33: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.
-15.602	-13.961	0.005	-0.92	-0.727	0.005

Interaction energy analysis for fragmet #1(A:33:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.930 / q_NPA : -0.970

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	35	GLY	0	0.046	0.018	3.802	-0.199	1.359	0.005	-0.897	-0.667	0.005
4	A	36	SER	0	-0.035	-0.039	6.235	1.643	1.643	0.000	0.000	0.000	0.000
5	A	37	PHE	0	0.025	0.001	8.867	-1.763	-1.763	0.000	0.000	0.000	0.000
6	A	38	LYS	1	0.983	0.999	12.637	-15.867	-15.867	0.000	0.000	0.000	0.000
7	A	39	ALA	0	0.009	0.009	15.734	-0.401	-0.401	0.000	0.000	0.000	0.000
8	A	40	ASN	0	0.029	-0.002	18.113	-0.516	-0.516	0.000	0.000	0.000	0.000
9	A	41	PHE	0	0.046	0.023	18.321	-0.145	-0.145	0.000	0.000	0.000	0.000
10	A	42	ILE	0	0.008	0.016	23.481	-0.429	-0.429	0.000	0.000	0.000	0.000
11	A	43	ASP	-1	-0.717	-0.879	26.999	9.883	9.883	0.000	0.000	0.000	0.000
12	A	44	SER	0	-0.069	-0.053	29.473	-0.049	-0.049	0.000	0.000	0.000	0.000
13	A	45	ASP	-1	-0.967	-0.984	31.862	8.404	8.404	0.000	0.000	0.000	0.000
14	A	46	GLY	0	-0.059	-0.021	30.715	-0.183	-0.183	0.000	0.000	0.000	0.000
15	A	47	ASN	0	-0.037	-0.016	31.113	0.025	0.025	0.000	0.000	0.000	0.000
16	A	48	GLN	0	-0.025	-0.021	24.973	-0.020	-0.020	0.000	0.000	0.000	0.000
17	A	49	MET	0	-0.061	-0.027	26.013	-0.174	-0.174	0.000	0.000	0.000	0.000
18	A	50	THR	0	-0.024	-0.009	22.534	0.036	0.036	0.000	0.000	0.000	0.000
19	A	51	ASP	-1	-0.877	-0.919	23.509	11.478	11.478	0.000	0.000	0.000	0.000
20	A	52	VAL	0	-0.064	-0.048	18.657	0.515	0.515	0.000	0.000	0.000	0.000
21	A	53	VAL	0	0.018	0.014	16.137	0.073	0.073	0.000	0.000	0.000	0.000
22	A	54	GLU	-1	-0.898	-0.915	10.294	22.661	22.661	0.000	0.000	0.000	0.000
23	A	55	ILE	0	-0.033	-0.020	11.445	0.137	0.137	0.000	0.000	0.000	0.000
24	A	56	ASN	0	0.050	0.023	6.433	-0.331	-0.331	0.000	0.000	0.000	0.000
25	A	57	PHE	0	-0.011	-0.036	7.188	-1.894	-1.894	0.000	0.000	0.000	0.000
26	A	58	ALA	0	-0.015	0.005	3.946	-1.921	-1.838	0.000	-0.023	-0.060	0.000
27	A	59	ASP	-1	-0.855	-0.920	6.103	32.462	32.462	0.000	0.000	0.000	0.000
28	A	60	ALA	0	0.000	0.013	9.285	-3.189	-3.189	0.000	0.000	0.000	0.000
29	A	61	THR	0	-0.012	0.002	11.674	-2.071	-2.071	0.000	0.000	0.000	0.000
30	A	62	GLU	-1	-0.806	-0.919	14.136	13.481	13.481	0.000	0.000	0.000	0.000
31	A	63	LYS	1	0.938	0.964	17.260	-15.379	-15.379	0.000	0.000	0.000	0.000
32	A	64	ASN	0	0.021	0.021	12.036	-1.928	-1.928	0.000	0.000	0.000	0.000
33	A	65	ILE	0	0.056	0.042	14.336	-0.427	-0.427	0.000	0.000	0.000	0.000
34	A	66	SER	0	0.010	0.009	16.939	-0.968	-0.968	0.000	0.000	0.000	0.000
35	A	67	ASN	0	-0.034	-0.031	18.083	-1.301	-1.301	0.000	0.000	0.000	0.000
36	A	68	LEU	0	0.011	0.019	15.440	-0.514	-0.514	0.000	0.000	0.000	0.000
37	A	69	LEU	0	0.027	0.010	18.748	-0.536	-0.536	0.000	0.000	0.000	0.000
38	A	70	ASN	0	-0.044	-0.039	21.717	-1.100	-1.100	0.000	0.000	0.000	0.000
39	A	71	THR	0	-0.017	-0.017	20.836	-0.442	-0.442	0.000	0.000	0.000	0.000
40	A	72	LEU	0	-0.041	-0.019	19.554	-0.269	-0.269	0.000	0.000	0.000	0.000
41	A	73	LEU	0	-0.065	-0.026	23.301	-0.435	-0.435	0.000	0.000	0.000	0.000
42	A	74	GLY	0	-0.018	0.001	26.095	-0.470	-0.470	0.000	0.000	0.000	0.000
43	A	75	ARG	1	0.839	0.913	27.040	-11.198	-11.198	0.000	0.000	0.000	0.000
44	A	76	ASP	-1	-0.781	-0.885	27.583	10.403	10.403	0.000	0.000	0.000	0.000
45	A	77	ARG	1	0.880	0.919	22.437	-13.338	-13.338	0.000	0.000	0.000	0.000
46	A	78	GLU	-1	-0.963	-0.983	27.342	10.132	10.132	0.000	0.000	0.000	0.000
47	A	79	GLU	-1	-0.957	-0.966	29.706	9.035	9.035	0.000	0.000	0.000	0.000
48	A	80	PHE	0	-0.054	-0.024	22.233	0.188	0.188	0.000	0.000	0.000	0.000
49	A	81	THR	0	-0.043	-0.025	27.331	-0.421	-0.421	0.000	0.000	0.000	0.000
50	A	82	PRO	0	-0.060	-0.014	25.176	0.522	0.522	0.000	0.000	0.000	0.000
51	A	83	TYR	0	0.075	0.050	23.121	-0.539	-0.539	0.000	0.000	0.000	0.000
52	A	84	ARG	1	0.877	0.959	23.058	-11.378	-11.378	0.000	0.000	0.000	0.000
53	A	85	PHE	0	0.001	-0.015	20.222	-0.251	-0.251	0.000	0.000	0.000	0.000
54	A	86	ARG	1	0.852	0.912	22.309	-10.209	-10.209	0.000	0.000	0.000	0.000
55	A	87	ILE	0	0.006	0.002	18.333	0.099	0.099	0.000	0.000	0.000	0.000
56	A	88	HIS	0	-0.022	-0.017	21.923	-0.494	-0.494	0.000	0.000	0.000	0.000
57	A	89	ILE	0	-0.043	-0.022	20.989	0.572	0.572	0.000	0.000	0.000	0.000
58	A	90	PRO	0	0.064	0.029	19.368	-0.584	-0.584	0.000	0.000	0.000	0.000
59	A	91	GLY	0	0.004	0.000	22.687	0.133	0.133	0.000	0.000	0.000	0.000
60	A	92	LYS	1	0.870	0.944	24.561	-12.264	-12.264	0.000	0.000	0.000	0.000
61	A	93	ASP	-1	-0.871	-0.925	27.341	9.828	9.828	0.000	0.000	0.000	0.000
62	A	94	LEU	0	-0.081	-0.033	25.692	-0.205	-0.205	0.000	0.000	0.000	0.000
63	A	95	ILE	0	0.019	0.004	25.890	0.368	0.368	0.000	0.000	0.000	0.000
64	A	96	ILE	0	-0.037	-0.010	22.431	-0.330	-0.330	0.000	0.000	0.000	0.000
65	A	97	ASP	-1	-0.831	-0.909	24.270	10.858	10.858	0.000	0.000	0.000	0.000
66	A	98	GLN	0	-0.146	-0.083	24.073	0.114	0.114	0.000	0.000	0.000	0.000
67	A	99	TYR	0	0.048	-0.001	14.583	-0.202	-0.202	0.000	0.000	0.000	0.000
68	A	100	PRO	0	-0.048	-0.008	16.491	-0.296	-0.296	0.000	0.000	0.000	0.000
69	A	101	ASN	0	-0.052	-0.042	15.086	1.197	1.197	0.000	0.000	0.000	0.000
70	A	102	ASP	-1	-0.752	-0.875	11.187	25.187	25.187	0.000	0.000	0.000	0.000
71	A	103	LEU	0	-0.001	0.007	12.609	-0.966	-0.966	0.000	0.000	0.000	0.000
72	A	104	LEU	0	0.044	0.025	8.448	-1.339	-1.339	0.000	0.000	0.000	0.000
73	A	105	SER	0	0.046	0.011	12.220	-1.772	-1.772	0.000	0.000	0.000	0.000
74	A	106	LEU	0	-0.067	-0.029	14.131	-1.517	-1.517	0.000	0.000	0.000	0.000
75	A	107	LEU	0	0.005	-0.011	14.092	-1.203	-1.203	0.000	0.000	0.000	0.000
76	A	108	GLN	0	0.050	0.019	11.243	-0.854	-0.854	0.000	0.000	0.000	0.000
77	A	109	LYS	1	0.914	0.971	16.555	-14.242	-14.242	0.000	0.000	0.000	0.000
78	A	110	HIS	0	-0.112	-0.059	19.376	-1.162	-1.162	0.000	0.000	0.000	0.000
79	A	111	GLY	0	0.009	0.005	20.185	-0.516	-0.516	0.000	0.000	0.000	0.000
80	A	112	VAL	0	-0.011	-0.003	17.178	-0.408	-0.408	0.000	0.000	0.000	0.000
81	A	113	THR	0	-0.027	-0.015	17.174	1.058	1.058	0.000	0.000	0.000	0.000
82	A	114	ASN	0	0.033	0.010	14.470	1.477	1.477	0.000	0.000	0.000	0.000
83	A	115	PRO	0	-0.020	-0.014	12.156	-0.449	-0.449	0.000	0.000	0.000	0.000
84	A	116	PHE	0	0.007	0.004	7.930	0.613	0.613	0.000	0.000	0.000	0.000
85	A	117	GLU	-1	-0.927	-0.942	11.984	17.182	17.182	0.000	0.000	0.000	0.000
86	A	118	THR	0	-0.077	-0.033	15.046	-1.221	-1.221	0.000	0.000	0.000	0.000
87	A	119	THR	0	-0.029	-0.017	16.705	0.682	0.682	0.000	0.000	0.000	0.000
88	A	120	ILE	0	-0.005	0.001	16.063	-0.726	-0.726	0.000	0.000	0.000	0.000
89	A	121	THR	0	0.014	0.015	19.240	-0.042	-0.042	0.000	0.000	0.000	0.000
90	A	122	LEU	0	-0.044	-0.024	17.547	0.092	0.092	0.000	0.000	0.000	0.000
91	A	123	SER	0	0.015	0.011	22.198	-0.301	-0.301	0.000	0.000	0.000	0.000
92	A	124	ALA	0	-0.009	0.001	24.663	0.266	0.266	0.000	0.000	0.000	0.000
93	A	125	GLU	-1	-0.885	-0.954	25.672	9.387	9.387	0.000	0.000	0.000	0.000
94	A	126	PRO	0	0.015	0.015	27.460	0.337	0.337	0.000	0.000	0.000	0.000
95	A	127	GLN	0	-0.047	-0.047	26.805	0.050	0.050	0.000	0.000	0.000	0.000
96	A	128	ALA	0	-0.002	0.003	29.899	-0.064	-0.064	0.000	0.000	0.000	0.000
97	A	129	ILE	0	0.075	0.026	30.841	0.286	0.286	0.000	0.000	0.000	0.000
98	A	130	PHE	0	0.013	0.029	31.752	0.133	0.133	0.000	0.000	0.000	0.000
99	A	131	LYS	1	0.912	0.938	30.842	-9.729	-9.729	0.000	0.000	0.000	0.000
100	A	132	VAL	0	0.008	0.018	33.773	-0.167	-0.167	0.000	0.000	0.000	0.000
101	A	133	HIS	0	-0.007	-0.008	33.759	0.278	0.278	0.000	0.000	0.000	0.000
102	A	134	ALA	0	0.023	0.002	36.542	-0.196	-0.196	0.000	0.000	0.000	0.000
103	A	135	VAL	0	-0.002	0.007	38.380	0.024	0.024	0.000	0.000	0.000	0.000
104	A	136	SER	0	-0.020	-0.056	40.533	0.033	0.033	0.000	0.000	0.000	0.000
105	A	137	ARG	1	0.924	0.958	42.425	-7.336	-7.336	0.000	0.000	0.000	0.000
106	A	138	LEU	0	0.027	0.019	46.071	0.011	0.011	0.000	0.000	0.000	0.000
107	A	139	ALA	0	-0.135	-0.065	48.958	0.068	0.068	0.000	0.000	0.000	0.000
108	A	140	HIS	0	0.081	0.036	50.484	-0.144	-0.144	0.000	0.000	0.000	0.000
109	A	141	ARG	1	0.934	0.977	54.152	-5.314	-5.314	0.000	0.000	0.000	0.000
110	A	142	ILE	0	-0.018	-0.012	56.392	-0.073	-0.073	0.000	0.000	0.000	0.000
111	A	143	PRO	0	-0.019	0.001	59.440	-0.008	-0.008	0.000	0.000	0.000	0.000
112	A	144	GLY	0	0.026	-0.011	62.648	0.001	0.001	0.000	0.000	0.000	0.000
113	A	145	HIS	0	-0.038	0.018	61.603	0.006	0.006	0.000	0.000	0.000	0.000
114	A	146	GLY	0	0.006	0.002	65.458	0.003	0.003	0.000	0.000	0.000	0.000
115	A	147	GLN	0	-0.052	-0.036	66.640	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	148	PRO	0	0.017	0.012	62.233	0.061	0.061	0.000	0.000	0.000	0.000
117	A	149	ILE	0	-0.030	0.002	57.973	-0.051	-0.051	0.000	0.000	0.000	0.000
118	A	150	LEU	0	-0.029	-0.028	59.512	0.050	0.050	0.000	0.000	0.000	0.000
119	A	151	SER	0	0.035	0.016	56.828	0.085	0.085	0.000	0.000	0.000	0.000
120	A	152	CYS	0	-0.056	-0.032	53.007	-0.055	-0.055	0.000	0.000	0.000	0.000
121	A	153	GLN	0	0.013	0.029	51.843	0.013	0.013	0.000	0.000	0.000	0.000
122	A	154	PHE	0	0.004	0.002	48.969	-0.114	-0.114	0.000	0.000	0.000	0.000
123	A	155	SER	0	0.028	0.018	51.985	0.035	0.035	0.000	0.000	0.000	0.000
124	A	156	PRO	0	-0.033	-0.012	49.590	0.128	0.128	0.000	0.000	0.000	0.000
125	A	157	VAL	0	-0.019	-0.005	48.879	0.120	0.120	0.000	0.000	0.000	0.000
126	A	158	SER	0	0.024	0.008	48.191	0.089	0.089	0.000	0.000	0.000	0.000
127	A	159	SER	0	-0.001	-0.001	47.214	-0.157	-0.157	0.000	0.000	0.000	0.000
128	A	160	SER	0	0.051	0.065	49.383	-0.136	-0.136	0.000	0.000	0.000	0.000
129	A	161	ARG	1	0.895	0.954	52.396	-5.858	-5.858	0.000	0.000	0.000	0.000
130	A	162	LEU	0	0.018	0.012	52.605	0.094	0.094	0.000	0.000	0.000	0.000
131	A	163	ALA	0	0.002	0.009	55.199	-0.130	-0.130	0.000	0.000	0.000	0.000
132	A	164	THR	0	-0.010	-0.039	56.772	0.106	0.106	0.000	0.000	0.000	0.000
133	A	165	GLY	0	0.030	0.016	59.178	-0.095	-0.095	0.000	0.000	0.000	0.000
134	A	166	SER	0	0.028	0.023	61.410	0.036	0.036	0.000	0.000	0.000	0.000
135	A	167	GLY	0	0.045	0.014	64.048	-0.053	-0.053	0.000	0.000	0.000	0.000
136	A	168	ASP	-1	-0.801	-0.878	66.729	4.756	4.756	0.000	0.000	0.000	0.000
137	A	169	ASN	0	-0.023	-0.012	68.218	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	170	THR	0	-0.098	-0.060	66.929	-0.010	-0.010	0.000	0.000	0.000	0.000
139	A	171	ALA	0	0.064	0.021	62.843	0.073	0.073	0.000	0.000	0.000	0.000
140	A	172	ARG	1	0.863	0.938	62.230	-5.026	-5.026	0.000	0.000	0.000	0.000
141	A	173	ILE	0	0.021	0.025	59.146	0.092	0.092	0.000	0.000	0.000	0.000
142	A	174	TRP	0	-0.003	-0.032	57.140	-0.117	-0.117	0.000	0.000	0.000	0.000
143	A	175	ASP	-1	-0.873	-0.945	56.612	5.751	5.751	0.000	0.000	0.000	0.000
144	A	176	THR	0	-0.080	-0.096	51.808	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	177	ASP	-1	-0.871	-0.921	52.138	6.233	6.233	0.000	0.000	0.000	0.000
146	A	178	SER	0	-0.063	-0.020	53.687	0.005	0.005	0.000	0.000	0.000	0.000
147	A	179	GLY	0	-0.006	0.005	56.155	-0.026	-0.026	0.000	0.000	0.000	0.000
148	A	180	THR	0	-0.003	-0.026	56.849	-0.112	-0.112	0.000	0.000	0.000	0.000
149	A	181	PRO	0	-0.056	-0.032	60.045	0.049	0.049	0.000	0.000	0.000	0.000
150	A	182	LYS	1	0.938	0.985	60.912	-5.264	-5.264	0.000	0.000	0.000	0.000
151	A	183	PHE	0	0.002	0.000	62.975	-0.100	-0.100	0.000	0.000	0.000	0.000
152	A	184	THR	0	-0.053	-0.035	64.534	0.050	0.050	0.000	0.000	0.000	0.000
153	A	185	LEU	0	-0.015	0.008	63.484	-0.063	-0.063	0.000	0.000	0.000	0.000
154	A	186	LYS	1	0.973	0.969	67.655	-4.448	-4.448	0.000	0.000	0.000	0.000
155	A	187	GLY	0	0.062	0.023	70.965	-0.015	-0.015	0.000	0.000	0.000	0.000
156	A	188	HIS	0	-0.055	0.004	67.721	0.013	0.013	0.000	0.000	0.000	0.000
157	A	189	THR	0	-0.049	-0.029	71.632	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	190	GLY	0	0.025	0.006	71.559	-0.050	-0.050	0.000	0.000	0.000	0.000
159	A	191	TRP	0	0.007	0.005	66.234	0.071	0.071	0.000	0.000	0.000	0.000
160	A	192	VAL	0	-0.005	0.004	63.046	-0.014	-0.014	0.000	0.000	0.000	0.000
161	A	193	LEU	0	-0.050	-0.029	62.612	0.062	0.062	0.000	0.000	0.000	0.000
162	A	194	GLY	0	0.025	0.009	59.598	0.102	0.102	0.000	0.000	0.000	0.000
163	A	195	VAL	0	-0.042	-0.018	57.267	-0.102	-0.102	0.000	0.000	0.000	0.000
164	A	196	SER	0	-0.024	-0.014	56.279	0.132	0.132	0.000	0.000	0.000	0.000
165	A	197	TRP	0	0.035	0.013	54.484	-0.129	-0.129	0.000	0.000	0.000	0.000
166	A	198	SER	0	-0.040	-0.015	55.498	0.043	0.043	0.000	0.000	0.000	0.000
167	A	199	PRO	0	0.019	0.001	52.133	0.044	0.044	0.000	0.000	0.000	0.000
168	A	200	ASP	-1	-0.809	-0.912	52.230	5.732	5.732	0.000	0.000	0.000	0.000
169	A	201	GLY	0	-0.037	-0.024	54.384	0.026	0.026	0.000	0.000	0.000	0.000
170	A	202	LYS	1	0.921	0.970	55.532	-5.565	-5.565	0.000	0.000	0.000	0.000
171	A	203	TYR	0	0.012	0.010	59.041	-0.125	-0.125	0.000	0.000	0.000	0.000
172	A	204	LEU	0	-0.006	0.005	58.443	0.109	0.109	0.000	0.000	0.000	0.000
173	A	205	ALA	0	-0.009	0.002	60.257	-0.115	-0.115	0.000	0.000	0.000	0.000
174	A	206	THR	0	-0.003	-0.030	61.193	0.080	0.080	0.000	0.000	0.000	0.000
175	A	207	CYS	0	-0.026	0.007	62.774	-0.043	-0.043	0.000	0.000	0.000	0.000
176	A	208	SER	0	0.054	0.029	64.940	0.015	0.015	0.000	0.000	0.000	0.000
177	A	209	MET	0	0.004	-0.005	67.496	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	210	ASP	-1	-0.740	-0.830	69.597	4.468	4.468	0.000	0.000	0.000	0.000
179	A	211	THR	0	-0.103	-0.052	70.825	-0.076	-0.076	0.000	0.000	0.000	0.000
180	A	212	THR	0	-0.075	-0.061	70.743	0.001	0.001	0.000	0.000	0.000	0.000
181	A	213	VAL	0	0.017	-0.003	65.260	0.072	0.072	0.000	0.000	0.000	0.000
182	A	214	ARG	1	0.870	0.927	66.710	-4.552	-4.552	0.000	0.000	0.000	0.000
183	A	215	VAL	0	0.053	0.025	63.890	0.102	0.102	0.000	0.000	0.000	0.000
184	A	216	TRP	0	-0.035	-0.034	64.147	-0.113	-0.113	0.000	0.000	0.000	0.000
185	A	217	ASP	-1	-0.778	-0.896	63.637	5.116	5.116	0.000	0.000	0.000	0.000
186	A	218	PRO	0	-0.036	-0.021	59.542	-0.057	-0.057	0.000	0.000	0.000	0.000
187	A	219	GLU	-1	-0.924	-0.956	59.705	5.381	5.381	0.000	0.000	0.000	0.000
188	A	220	SER	0	-0.094	-0.044	62.518	-0.082	-0.082	0.000	0.000	0.000	0.000
189	A	221	GLY	0	-0.008	-0.008	65.339	-0.057	-0.057	0.000	0.000	0.000	0.000
190	A	222	LYS	1	0.918	0.957	66.557	-4.667	-4.667	0.000	0.000	0.000	0.000
191	A	223	GLN	0	-0.009	0.003	67.958	0.079	0.079	0.000	0.000	0.000	0.000
192	A	224	VAL	0	-0.005	-0.008	66.287	-0.042	-0.042	0.000	0.000	0.000	0.000
193	A	225	ASN	0	-0.009	0.006	69.479	-0.037	-0.037	0.000	0.000	0.000	0.000
194	A	226	GLN	0	0.021	0.016	72.846	0.044	0.044	0.000	0.000	0.000	0.000
195	A	227	GLU	-1	-0.849	-0.908	71.500	4.326	4.326	0.000	0.000	0.000	0.000
196	A	228	PHE	0	-0.011	-0.007	66.574	-0.042	-0.042	0.000	0.000	0.000	0.000
197	A	229	ARG	1	0.894	0.922	71.347	-4.207	-4.207	0.000	0.000	0.000	0.000
198	A	230	GLY	0	0.024	-0.014	73.295	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	231	HIS	0	-0.049	0.003	67.607	0.035	0.035	0.000	0.000	0.000	0.000
200	A	232	ALA	0	0.029	0.018	72.073	-0.043	-0.043	0.000	0.000	0.000	0.000
201	A	233	LYS	1	0.902	0.941	71.310	-4.400	-4.400	0.000	0.000	0.000	0.000
202	A	234	TRP	0	0.032	0.003	67.686	0.059	0.059	0.000	0.000	0.000	0.000
203	A	235	VAL	0	-0.004	0.009	64.788	0.021	0.021	0.000	0.000	0.000	0.000
204	A	236	LEU	0	-0.042	-0.025	62.503	0.013	0.013	0.000	0.000	0.000	0.000
205	A	237	ALA	0	0.005	0.018	58.636	0.088	0.088	0.000	0.000	0.000	0.000
206	A	238	LEU	0	0.002	-0.014	58.988	-0.091	-0.091	0.000	0.000	0.000	0.000
207	A	239	ALA	0	-0.039	-0.011	56.222	0.117	0.117	0.000	0.000	0.000	0.000
208	A	240	TRP	0	0.036	0.008	55.988	-0.120	-0.120	0.000	0.000	0.000	0.000
209	A	241	GLN	0	-0.010	-0.013	55.905	0.034	0.034	0.000	0.000	0.000	0.000
210	A	242	PRO	0	0.020	0.017	51.935	0.005	0.005	0.000	0.000	0.000	0.000
211	A	243	TYR	0	0.118	0.040	52.834	-0.014	-0.014	0.000	0.000	0.000	0.000
212	A	244	HIS	0	-0.034	-0.011	50.478	-0.076	-0.076	0.000	0.000	0.000	0.000
213	A	245	LEU	0	-0.067	-0.042	53.621	-0.027	-0.027	0.000	0.000	0.000	0.000
214	A	246	TRP	0	-0.089	-0.026	56.275	-0.121	-0.121	0.000	0.000	0.000	0.000
215	A	247	ARG	1	0.978	0.986	59.231	-5.037	-5.037	0.000	0.000	0.000	0.000
216	A	248	ASP	-1	-0.864	-0.939	62.253	4.823	4.823	0.000	0.000	0.000	0.000
217	A	249	GLY	0	0.011	0.010	64.296	-0.057	-0.057	0.000	0.000	0.000	0.000
218	A	250	THR	0	-0.041	-0.018	64.251	-0.056	-0.056	0.000	0.000	0.000	0.000
219	A	251	ALA	0	0.031	0.037	60.619	0.065	0.065	0.000	0.000	0.000	0.000
220	A	252	ARG	1	0.765	0.846	60.791	-5.092	-5.092	0.000	0.000	0.000	0.000
221	A	253	LEU	0	0.001	0.002	60.456	0.100	0.100	0.000	0.000	0.000	0.000
222	A	254	ALA	0	-0.007	0.010	59.980	-0.101	-0.101	0.000	0.000	0.000	0.000
223	A	255	SER	0	-0.011	-0.009	61.367	0.054	0.054	0.000	0.000	0.000	0.000
224	A	256	ALA	0	0.009	0.014	61.599	-0.047	-0.047	0.000	0.000	0.000	0.000
225	A	257	SER	0	0.068	0.037	63.502	-0.022	-0.022	0.000	0.000	0.000	0.000
226	A	258	LYS	1	0.983	0.984	66.524	-4.586	-4.586	0.000	0.000	0.000	0.000
227	A	259	ASP	-1	-0.865	-0.915	68.130	4.548	4.548	0.000	0.000	0.000	0.000
228	A	260	CYS	0	-0.065	-0.018	67.255	-0.044	-0.044	0.000	0.000	0.000	0.000
229	A	261	THR	0	-0.049	-0.036	67.274	0.027	0.027	0.000	0.000	0.000	0.000
230	A	262	VAL	0	0.027	-0.004	61.901	0.052	0.052	0.000	0.000	0.000	0.000
231	A	263	ARG	1	0.871	0.973	65.227	-4.552	-4.552	0.000	0.000	0.000	0.000
232	A	264	ILE	0	0.039	0.021	62.769	0.078	0.078	0.000	0.000	0.000	0.000
233	A	265	TRP	0	-0.025	-0.040	65.036	-0.131	-0.131	0.000	0.000	0.000	0.000
234	A	266	LEU	0	-0.007	-0.009	65.211	0.087	0.087	0.000	0.000	0.000	0.000
235	A	267	VAL	0	0.000	-0.006	63.157	-0.069	-0.069	0.000	0.000	0.000	0.000
236	A	268	ASN	0	0.015	-0.003	66.413	-0.027	-0.027	0.000	0.000	0.000	0.000
237	A	269	THR	0	-0.025	-0.019	68.737	-0.044	-0.044	0.000	0.000	0.000	0.000
238	A	270	GLY	0	0.039	0.036	70.145	-0.066	-0.066	0.000	0.000	0.000	0.000
239	A	271	ARG	1	0.944	0.981	70.296	-4.520	-4.520	0.000	0.000	0.000	0.000
240	A	272	THR	0	-0.038	-0.026	69.377	0.055	0.055	0.000	0.000	0.000	0.000
241	A	273	GLU	-1	-0.875	-0.905	65.595	4.821	4.821	0.000	0.000	0.000	0.000
242	A	274	HIS	0	0.023	0.006	65.162	-0.093	-0.093	0.000	0.000	0.000	0.000
243	A	275	VAL	0	-0.006	-0.012	68.056	0.023	0.023	0.000	0.000	0.000	0.000
244	A	276	LEU	0	-0.025	-0.001	62.474	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	277	SER	0	0.043	0.008	66.547	-0.012	-0.012	0.000	0.000	0.000	0.000
246	A	278	GLY	0	0.020	-0.011	67.327	0.014	0.014	0.000	0.000	0.000	0.000
247	A	279	HIS	0	-0.055	0.003	61.175	0.037	0.037	0.000	0.000	0.000	0.000
248	A	280	LYS	1	0.911	0.942	66.359	-4.618	-4.618	0.000	0.000	0.000	0.000
249	A	281	GLY	0	0.037	0.012	66.856	-0.060	-0.060	0.000	0.000	0.000	0.000
250	A	282	SER	0	0.009	0.003	64.548	0.006	0.006	0.000	0.000	0.000	0.000
251	A	283	VAL	0	-0.020	0.010	61.457	0.065	0.065	0.000	0.000	0.000	0.000
252	A	284	SER	0	-0.025	-0.030	59.768	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	285	CYS	0	-0.049	0.002	56.031	0.079	0.079	0.000	0.000	0.000	0.000
254	A	286	VAL	0	0.066	0.010	57.144	-0.046	-0.046	0.000	0.000	0.000	0.000
255	A	287	LYS	1	0.901	0.963	51.691	-6.018	-6.018	0.000	0.000	0.000	0.000
256	A	288	TRP	0	0.008	-0.012	54.167	-0.117	-0.117	0.000	0.000	0.000	0.000
257	A	289	GLY	0	0.027	0.017	51.328	0.085	0.085	0.000	0.000	0.000	0.000
258	A	290	GLY	0	0.010	-0.017	49.839	-0.112	-0.112	0.000	0.000	0.000	0.000
259	A	291	THR	0	-0.030	-0.026	49.980	-0.017	-0.017	0.000	0.000	0.000	0.000
260	A	292	ASP	-1	-0.797	-0.892	52.639	5.429	5.429	0.000	0.000	0.000	0.000
261	A	293	LEU	0	-0.010	0.017	52.889	-0.114	-0.114	0.000	0.000	0.000	0.000
262	A	294	ILE	0	-0.007	-0.009	55.313	0.065	0.065	0.000	0.000	0.000	0.000
263	A	295	TYR	0	-0.012	-0.005	51.256	-0.035	-0.035	0.000	0.000	0.000	0.000
264	A	296	THR	0	0.006	-0.036	56.128	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	297	GLY	0	0.050	0.017	57.508	0.059	0.059	0.000	0.000	0.000	0.000
266	A	298	SER	0	-0.005	0.003	58.311	-0.080	-0.080	0.000	0.000	0.000	0.000
267	A	299	HIS	0	-0.007	-0.026	61.001	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	300	ASP	-1	-0.789	-0.854	63.171	4.978	4.978	0.000	0.000	0.000	0.000
269	A	301	ARG	1	0.885	0.948	60.412	-5.105	-5.105	0.000	0.000	0.000	0.000
270	A	302	SER	0	-0.058	-0.035	59.319	0.086	0.086	0.000	0.000	0.000	0.000
271	A	303	VAL	0	0.014	-0.011	54.196	0.012	0.012	0.000	0.000	0.000	0.000
272	A	304	ARG	1	0.854	0.953	57.497	-5.017	-5.017	0.000	0.000	0.000	0.000
273	A	305	VAL	0	0.019	0.020	54.398	0.069	0.069	0.000	0.000	0.000	0.000
274	A	306	TRP	0	-0.006	-0.024	57.467	-0.139	-0.139	0.000	0.000	0.000	0.000
275	A	307	ASP	-1	-0.808	-0.909	58.702	5.380	5.380	0.000	0.000	0.000	0.000
276	A	308	ALA	0	-0.002	0.005	59.269	-0.111	-0.111	0.000	0.000	0.000	0.000
277	A	309	VAL	0	-0.001	0.005	60.108	-0.090	-0.090	0.000	0.000	0.000	0.000
278	A	310	LYS	1	0.899	0.955	61.720	-5.240	-5.240	0.000	0.000	0.000	0.000
279	A	311	GLY	0	0.030	0.027	63.871	-0.082	-0.082	0.000	0.000	0.000	0.000
280	A	312	THR	0	-0.025	-0.010	63.068	-0.060	-0.060	0.000	0.000	0.000	0.000
281	A	313	LEU	0	-0.063	-0.036	61.460	0.079	0.079	0.000	0.000	0.000	0.000
282	A	314	VAL	0	-0.026	-0.013	57.157	-0.035	-0.035	0.000	0.000	0.000	0.000
283	A	315	HIS	0	0.020	0.010	54.369	-0.025	-0.025	0.000	0.000	0.000	0.000
284	A	316	ASN	0	-0.007	-0.022	58.376	-0.002	-0.002	0.000	0.000	0.000	0.000
285	A	317	PHE	0	0.022	0.022	52.992	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	318	THR	0	-0.005	-0.016	57.199	0.008	0.008	0.000	0.000	0.000	0.000
287	A	319	ALA	0	0.027	0.020	54.247	-0.038	-0.038	0.000	0.000	0.000	0.000
288	A	320	HIS	0	-0.022	0.022	52.795	0.074	0.074	0.000	0.000	0.000	0.000
289	A	321	GLY	0	0.015	0.001	56.801	-0.107	-0.107	0.000	0.000	0.000	0.000
290	A	322	HIS	0	0.014	0.002	58.728	-0.059	-0.059	0.000	0.000	0.000	0.000
291	A	323	TRP	0	-0.032	-0.022	59.407	0.032	0.032	0.000	0.000	0.000	0.000
292	A	324	VAL	0	0.019	0.023	55.647	0.092	0.092	0.000	0.000	0.000	0.000
293	A	325	ASN	0	-0.010	0.005	56.580	-0.153	-0.153	0.000	0.000	0.000	0.000
294	A	326	HIS	0	-0.017	-0.005	52.617	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	327	ILE	0	-0.009	-0.007	51.715	0.034	0.034	0.000	0.000	0.000	0.000
296	A	328	ALA	0	-0.045	-0.014	47.595	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	329	LEU	0	0.045	0.006	47.812	0.004	0.004	0.000	0.000	0.000	0.000
298	A	330	SER	0	-0.014	-0.007	42.439	0.046	0.046	0.000	0.000	0.000	0.000
299	A	331	SER	0	-0.025	-0.034	43.240	0.136	0.136	0.000	0.000	0.000	0.000
300	A	332	ASP	-1	-0.793	-0.897	45.353	6.422	6.422	0.000	0.000	0.000	0.000
301	A	333	HIS	0	0.000	-0.006	42.717	-0.098	-0.098	0.000	0.000	0.000	0.000
302	A	334	VAL	0	-0.008	-0.010	42.054	-0.041	-0.041	0.000	0.000	0.000	0.000
303	A	335	LEU	0	-0.012	-0.009	44.908	-0.087	-0.087	0.000	0.000	0.000	0.000
304	A	336	ARG	1	0.788	0.890	47.025	-6.707	-6.707	0.000	0.000	0.000	0.000
305	A	337	THR	0	-0.023	-0.016	46.242	-0.081	-0.081	0.000	0.000	0.000	0.000
306	A	338	ALA	0	0.031	0.024	48.884	-0.010	-0.010	0.000	0.000	0.000	0.000
307	A	339	TYR	0	0.024	0.010	47.577	0.119	0.119	0.000	0.000	0.000	0.000
308	A	340	HIS	0	-0.020	0.005	47.106	0.184	0.184	0.000	0.000	0.000	0.000
309	A	341	ASP	-1	-0.821	-0.889	41.799	7.555	7.555	0.000	0.000	0.000	0.000
310	A	342	HIS	0	0.020	-0.004	36.830	-0.189	-0.189	0.000	0.000	0.000	0.000
311	A	343	THR	0	-0.029	-0.037	39.483	0.022	0.022	0.000	0.000	0.000	0.000
312	A	344	LYS	1	0.901	0.947	41.611	-7.624	-7.624	0.000	0.000	0.000	0.000
313	A	345	GLU	-1	-0.904	-0.931	42.306	7.336	7.336	0.000	0.000	0.000	0.000
314	A	346	VAL	0	-0.061	-0.044	46.348	-0.021	-0.021	0.000	0.000	0.000	0.000
315	A	347	PRO	0	-0.005	-0.002	48.360	-0.059	-0.059	0.000	0.000	0.000	0.000
316	A	348	GLY	0	0.039	0.018	50.734	-0.094	-0.094	0.000	0.000	0.000	0.000
317	A	349	THR	0	-0.004	-0.003	54.087	-0.126	-0.126	0.000	0.000	0.000	0.000
318	A	350	GLU	-1	-0.903	-0.965	54.894	5.554	5.554	0.000	0.000	0.000	0.000
319	A	351	GLU	-1	-0.908	-0.958	55.310	5.613	5.613	0.000	0.000	0.000	0.000
320	A	352	GLU	-1	-0.867	-0.937	50.932	6.319	6.319	0.000	0.000	0.000	0.000
321	A	353	ARG	1	0.894	0.970	50.465	-5.667	-5.667	0.000	0.000	0.000	0.000
322	A	354	ARG	1	0.891	0.935	51.075	-5.564	-5.564	0.000	0.000	0.000	0.000
323	A	355	ALA	0	-0.006	0.003	49.332	0.083	0.083	0.000	0.000	0.000	0.000
324	A	356	LYS	1	0.942	0.982	44.229	-6.978	-6.978	0.000	0.000	0.000	0.000
325	A	357	ALA	0	-0.026	-0.016	46.307	0.137	0.137	0.000	0.000	0.000	0.000
326	A	358	LYS	1	0.884	0.930	47.481	-6.377	-6.377	0.000	0.000	0.000	0.000
327	A	359	GLU	-1	-0.949	-0.966	42.555	7.510	7.510	0.000	0.000	0.000	0.000
328	A	360	ARG	1	0.901	0.943	42.159	-7.044	-7.044	0.000	0.000	0.000	0.000
329	A	361	PHE	0	-0.003	0.005	42.745	0.126	0.126	0.000	0.000	0.000	0.000
330	A	362	GLU	-1	-0.909	-0.964	43.840	6.851	6.851	0.000	0.000	0.000	0.000
331	A	363	LYS	1	0.886	0.941	38.568	-7.757	-7.757	0.000	0.000	0.000	0.000
332	A	364	ALA	0	0.002	0.013	39.003	0.190	0.190	0.000	0.000	0.000	0.000
333	A	365	ALA	0	-0.018	-0.007	40.458	0.054	0.054	0.000	0.000	0.000	0.000
334	A	366	LYS	1	0.909	0.965	40.250	-7.516	-7.516	0.000	0.000	0.000	0.000
335	A	367	ILE	0	0.004	0.009	38.776	0.225	0.225	0.000	0.000	0.000	0.000
336	A	368	LYS	1	0.970	0.982	37.726	-8.038	-8.038	0.000	0.000	0.000	0.000
337	A	369	GLY	0	0.001	0.009	38.933	-0.110	-0.110	0.000	0.000	0.000	0.000
338	A	370	LYS	1	0.920	0.956	40.208	-7.327	-7.327	0.000	0.000	0.000	0.000
339	A	371	VAL	0	-0.001	-0.001	43.130	0.111	0.111	0.000	0.000	0.000	0.000
340	A	372	ALA	0	-0.026	-0.028	44.054	-0.158	-0.158	0.000	0.000	0.000	0.000
341	A	373	GLU	-1	-0.795	-0.855	44.140	6.563	6.563	0.000	0.000	0.000	0.000
342	A	374	ARG	1	0.914	0.959	39.855	-7.715	-7.715	0.000	0.000	0.000	0.000
343	A	375	LEU	0	-0.010	0.000	45.741	-0.043	-0.043	0.000	0.000	0.000	0.000
344	A	376	VAL	0	-0.027	0.001	46.103	0.048	0.048	0.000	0.000	0.000	0.000
345	A	377	SER	0	-0.014	-0.034	48.223	-0.069	-0.069	0.000	0.000	0.000	0.000
346	A	378	ALA	0	0.029	0.005	50.863	0.085	0.085	0.000	0.000	0.000	0.000
347	A	379	SER	0	0.003	-0.012	52.619	-0.091	-0.091	0.000	0.000	0.000	0.000
348	A	380	ASP	-1	-0.874	-0.950	54.937	5.456	5.456	0.000	0.000	0.000	0.000
349	A	381	ASP	-1	-0.860	-0.923	55.413	5.685	5.685	0.000	0.000	0.000	0.000
350	A	382	PHE	0	-0.057	-0.021	51.850	0.027	0.027	0.000	0.000	0.000	0.000
351	A	383	THR	0	-0.023	0.011	50.675	0.194	0.194	0.000	0.000	0.000	0.000
352	A	384	MET	0	-0.009	-0.012	46.105	-0.055	-0.055	0.000	0.000	0.000	0.000
353	A	385	TYR	0	-0.009	-0.006	48.778	0.064	0.064	0.000	0.000	0.000	0.000
354	A	386	LEU	0	0.005	0.017	42.167	-0.021	-0.021	0.000	0.000	0.000	0.000
355	A	387	TRP	0	-0.019	-0.042	46.795	-0.056	-0.056	0.000	0.000	0.000	0.000
356	A	388	ASP	-1	-0.760	-0.887	44.305	7.086	7.086	0.000	0.000	0.000	0.000
357	A	389	PRO	0	0.006	-0.003	47.246	-0.051	-0.051	0.000	0.000	0.000	0.000
358	A	390	THR	0	-0.014	-0.001	47.587	-0.134	-0.134	0.000	0.000	0.000	0.000
359	A	391	ASN	0	-0.089	-0.052	44.457	-0.072	-0.072	0.000	0.000	0.000	0.000
360	A	392	ASN	0	-0.013	0.002	45.708	0.068	0.068	0.000	0.000	0.000	0.000
361	A	393	GLY	0	0.013	0.026	49.191	-0.119	-0.119	0.000	0.000	0.000	0.000
362	A	394	SER	0	-0.033	-0.038	52.016	0.076	0.076	0.000	0.000	0.000	0.000
363	A	395	LYS	1	0.943	0.970	50.138	-5.930	-5.930	0.000	0.000	0.000	0.000
364	A	396	PRO	0	-0.025	-0.007	48.990	0.096	0.096	0.000	0.000	0.000	0.000
365	A	397	VAL	0	-0.015	0.002	42.602	0.017	0.017	0.000	0.000	0.000	0.000
366	A	398	ALA	0	0.019	0.012	43.418	0.090	0.090	0.000	0.000	0.000	0.000
367	A	399	ARG	1	0.935	0.975	45.563	-6.383	-6.383	0.000	0.000	0.000	0.000
368	A	400	LEU	0	-0.029	-0.011	43.402	0.107	0.107	0.000	0.000	0.000	0.000
369	A	401	LEU	0	-0.005	-0.006	45.601	-0.134	-0.134	0.000	0.000	0.000	0.000
370	A	402	GLY	0	0.056	0.007	45.053	0.183	0.183	0.000	0.000	0.000	0.000
371	A	403	HIS	0	-0.078	-0.009	46.254	0.105	0.105	0.000	0.000	0.000	0.000
372	A	404	GLN	0	-0.014	-0.013	48.449	-0.102	-0.102	0.000	0.000	0.000	0.000
373	A	405	ASN	0	0.026	0.019	51.235	-0.170	-0.170	0.000	0.000	0.000	0.000
374	A	406	LYS	1	0.935	0.958	52.352	-5.302	-5.302	0.000	0.000	0.000	0.000
375	A	407	VAL	0	0.018	0.016	49.470	0.076	0.076	0.000	0.000	0.000	0.000
376	A	408	ASN	0	-0.052	-0.033	51.452	-0.191	-0.191	0.000	0.000	0.000	0.000
377	A	409	HIS	0	0.038	0.026	48.798	0.006	0.006	0.000	0.000	0.000	0.000
378	A	410	VAL	0	0.027	0.016	46.092	0.115	0.115	0.000	0.000	0.000	0.000
379	A	411	GLN	0	-0.059	-0.025	44.641	-0.078	-0.078	0.000	0.000	0.000	0.000
380	A	412	PHE	0	0.029	0.023	41.475	0.161	0.161	0.000	0.000	0.000	0.000
381	A	413	SER	0	-0.051	-0.046	37.156	-0.118	-0.118	0.000	0.000	0.000	0.000
382	A	414	PRO	0	0.011	-0.008	38.909	-0.074	-0.074	0.000	0.000	0.000	0.000
383	A	415	ASP	-1	-0.823	-0.864	34.334	8.802	8.802	0.000	0.000	0.000	0.000
384	A	416	GLY	0	0.005	0.012	37.378	0.050	0.050	0.000	0.000	0.000	0.000
385	A	417	THR	0	-0.028	-0.039	33.366	-0.056	-0.056	0.000	0.000	0.000	0.000
386	A	418	LEU	0	-0.028	-0.017	34.027	0.043	0.043	0.000	0.000	0.000	0.000
387	A	419	ILE	0	0.002	0.014	37.804	-0.186	-0.186	0.000	0.000	0.000	0.000
388	A	420	ALA	0	0.010	0.004	40.721	0.133	0.133	0.000	0.000	0.000	0.000
389	A	421	SER	0	0.022	-0.009	42.399	-0.102	-0.102	0.000	0.000	0.000	0.000
390	A	422	ALA	0	-0.002	0.006	45.493	0.102	0.102	0.000	0.000	0.000	0.000
391	A	423	GLY	0	0.051	0.024	47.701	-0.135	-0.135	0.000	0.000	0.000	0.000
392	A	424	TRP	0	0.039	-0.015	49.714	-0.019	-0.019	0.000	0.000	0.000	0.000
393	A	425	ASP	-1	-0.793	-0.882	48.754	6.473	6.473	0.000	0.000	0.000	0.000
394	A	426	ASN	0	-0.013	-0.013	48.947	0.045	0.045	0.000	0.000	0.000	0.000
395	A	427	SER	0	-0.080	-0.028	44.408	0.189	0.189	0.000	0.000	0.000	0.000
396	A	428	THR	0	0.080	0.028	42.414	-0.152	-0.152	0.000	0.000	0.000	0.000
397	A	429	LYS	1	0.799	0.920	41.367	-6.805	-6.805	0.000	0.000	0.000	0.000
398	A	430	LEU	0	0.015	0.007	36.041	-0.029	-0.029	0.000	0.000	0.000	0.000
399	A	431	TRP	0	-0.012	-0.030	38.729	0.073	0.073	0.000	0.000	0.000	0.000
400	A	432	ASN	0	0.037	0.013	33.994	-0.035	-0.035	0.000	0.000	0.000	0.000
401	A	433	ALA	0	-0.012	-0.008	37.234	-0.214	-0.214	0.000	0.000	0.000	0.000
402	A	434	ARG	1	0.888	0.942	33.103	-9.117	-9.117	0.000	0.000	0.000	0.000
403	A	435	ASP	-1	-0.821	-0.925	36.316	8.316	8.316	0.000	0.000	0.000	0.000
404	A	436	GLY	0	0.004	-0.004	39.462	-0.147	-0.147	0.000	0.000	0.000	0.000
405	A	437	LYS	1	0.920	0.974	34.486	-8.840	-8.840	0.000	0.000	0.000	0.000
406	A	438	PHE	0	0.005	0.000	38.426	0.092	0.092	0.000	0.000	0.000	0.000
407	A	439	ILE	0	-0.030	-0.004	33.416	0.196	0.196	0.000	0.000	0.000	0.000
408	A	440	LYS	1	0.875	0.941	31.418	-9.422	-9.422	0.000	0.000	0.000	0.000
409	A	441	ASN	0	0.037	0.006	37.017	-0.268	-0.268	0.000	0.000	0.000	0.000
410	A	442	LEU	0	-0.024	0.005	37.294	0.228	0.228	0.000	0.000	0.000	0.000
411	A	443	ARG	1	0.897	0.938	40.173	-7.179	-7.179	0.000	0.000	0.000	0.000
412	A	444	GLY	0	0.043	0.005	41.457	0.177	0.177	0.000	0.000	0.000	0.000
413	A	445	HIS	0	-0.016	0.040	44.009	0.030	0.030	0.000	0.000	0.000	0.000
414	A	446	VAL	0	-0.017	-0.006	47.412	0.032	0.032	0.000	0.000	0.000	0.000
415	A	447	ALA	0	-0.011	-0.004	50.302	-0.149	-0.149	0.000	0.000	0.000	0.000
416	A	448	PRO	0	-0.017	0.002	51.111	0.129	0.129	0.000	0.000	0.000	0.000
417	A	449	VAL	0	-0.035	0.001	47.070	0.003	0.003	0.000	0.000	0.000	0.000
418	A	450	TYR	0	-0.007	-0.008	50.335	-0.056	-0.056	0.000	0.000	0.000	0.000
419	A	451	GLN	0	0.034	0.023	50.090	0.002	0.002	0.000	0.000	0.000	0.000
420	A	452	CYS	0	-0.063	-0.028	44.522	0.136	0.136	0.000	0.000	0.000	0.000
421	A	453	ALA	0	0.057	0.023	44.820	-0.103	-0.103	0.000	0.000	0.000	0.000
422	A	454	TRP	0	-0.006	-0.004	36.700	0.256	0.256	0.000	0.000	0.000	0.000
423	A	455	SER	0	0.007	0.002	37.098	-0.134	-0.134	0.000	0.000	0.000	0.000
424	A	456	ALA	0	0.072	0.023	39.289	0.097	0.097	0.000	0.000	0.000	0.000
425	A	457	ASP	-1	-0.761	-0.874	34.184	9.094	9.094	0.000	0.000	0.000	0.000
426	A	458	SER	0	0.012	0.006	34.372	0.160	0.160	0.000	0.000	0.000	0.000
427	A	459	ARG	1	0.761	0.892	28.961	-9.945	-9.945	0.000	0.000	0.000	0.000
428	A	460	LEU	0	-0.029	-0.020	34.150	0.214	0.214	0.000	0.000	0.000	0.000
429	A	461	VAL	0	0.025	0.027	36.988	-0.114	-0.114	0.000	0.000	0.000	0.000
430	A	462	VAL	0	-0.011	0.001	40.333	0.080	0.080	0.000	0.000	0.000	0.000
431	A	463	THR	0	-0.015	-0.041	43.355	-0.035	-0.035	0.000	0.000	0.000	0.000
432	A	464	GLY	0	0.058	0.029	46.034	0.015	0.015	0.000	0.000	0.000	0.000
433	A	465	SER	0	-0.011	0.006	49.587	-0.072	-0.072	0.000	0.000	0.000	0.000
434	A	466	LYS	1	0.920	0.933	51.456	-5.496	-5.496	0.000	0.000	0.000	0.000
435	A	467	ASP	-1	-0.761	-0.880	49.940	6.316	6.316	0.000	0.000	0.000	0.000
436	A	468	CYS	0	-0.037	0.007	53.211	-0.023	-0.023	0.000	0.000	0.000	0.000
437	A	469	THR	0	-0.065	-0.039	48.460	0.087	0.087	0.000	0.000	0.000	0.000
438	A	470	LEU	0	0.012	-0.013	46.610	-0.025	-0.025	0.000	0.000	0.000	0.000
439	A	471	LYS	1	0.839	0.939	42.878	-6.891	-6.891	0.000	0.000	0.000	0.000
440	A	472	VAL	0	0.014	0.014	38.564	0.008	0.008	0.000	0.000	0.000	0.000
441	A	473	TRP	0	0.009	-0.009	37.966	0.278	0.278	0.000	0.000	0.000	0.000
442	A	474	ASN	0	0.013	-0.007	30.552	0.134	0.134	0.000	0.000	0.000	0.000
443	A	475	VAL	0	0.074	0.036	33.118	0.155	0.155	0.000	0.000	0.000	0.000
444	A	476	ARG	1	0.890	0.951	28.121	-9.992	-9.992	0.000	0.000	0.000	0.000
445	A	477	THR	0	-0.012	-0.014	28.313	0.076	0.076	0.000	0.000	0.000	0.000
446	A	478	GLY	0	-0.024	-0.024	30.527	0.011	0.011	0.000	0.000	0.000	0.000
447	A	479	LYS	1	0.912	0.973	31.511	-9.940	-9.940	0.000	0.000	0.000	0.000
448	A	480	LEU	0	0.026	0.018	35.013	0.015	0.015	0.000	0.000	0.000	0.000
449	A	481	ALA	0	-0.078	-0.043	35.701	0.188	0.188	0.000	0.000	0.000	0.000
450	A	482	MET	0	0.007	0.003	36.893	0.014	0.014	0.000	0.000	0.000	0.000
451	A	483	ASP	-1	-0.846	-0.923	40.318	6.892	6.892	0.000	0.000	0.000	0.000
452	A	484	LEU	0	-0.043	-0.013	43.716	0.006	0.006	0.000	0.000	0.000	0.000
453	A	485	PRO	0	0.054	0.031	46.750	-0.136	-0.136	0.000	0.000	0.000	0.000
454	A	486	GLY	0	0.011	-0.016	50.093	0.054	0.054	0.000	0.000	0.000	0.000
455	A	487	HIS	0	-0.063	0.017	52.552	0.003	0.003	0.000	0.000	0.000	0.000
456	A	488	GLU	-1	-0.784	-0.872	55.393	5.515	5.515	0.000	0.000	0.000	0.000
457	A	489	ASP	-1	-0.848	-0.935	57.977	5.182	5.182	0.000	0.000	0.000	0.000
458	A	490	GLU	-1	-0.897	-0.952	56.467	5.467	5.467	0.000	0.000	0.000	0.000
459	A	491	VAL	0	-0.018	0.003	51.850	-0.058	-0.058	0.000	0.000	0.000	0.000
460	A	492	TYR	0	-0.085	-0.059	54.437	-0.007	-0.007	0.000	0.000	0.000	0.000
461	A	493	ALA	0	-0.042	-0.017	53.632	0.030	0.030	0.000	0.000	0.000	0.000
462	A	494	VAL	0	0.015	-0.014	48.221	0.013	0.013	0.000	0.000	0.000	0.000
463	A	495	ASP	-1	-0.777	-0.865	48.541	6.505	6.505	0.000	0.000	0.000	0.000
464	A	496	TRP	0	-0.031	-0.033	39.494	0.102	0.102	0.000	0.000	0.000	0.000
465	A	497	ALA	0	-0.015	0.010	45.812	-0.001	-0.001	0.000	0.000	0.000	0.000
466	A	498	ALA	0	0.031	0.007	44.172	0.164	0.164	0.000	0.000	0.000	0.000
467	A	499	ASP	-1	-0.797	-0.900	42.820	7.169	7.169	0.000	0.000	0.000	0.000
468	A	500	GLY	0	-0.039	-0.024	41.042	0.180	0.180	0.000	0.000	0.000	0.000
469	A	501	GLU	-1	-0.958	-0.966	41.859	7.685	7.685	0.000	0.000	0.000	0.000
470	A	502	LEU	0	-0.053	-0.027	43.781	-0.018	-0.018	0.000	0.000	0.000	0.000
471	A	503	VAL	0	-0.021	-0.003	44.284	0.027	0.027	0.000	0.000	0.000	0.000
472	A	504	ALA	0	-0.018	-0.011	47.072	-0.092	-0.092	0.000	0.000	0.000	0.000
473	A	505	SER	0	0.006	-0.040	50.547	0.101	0.101	0.000	0.000	0.000	0.000
474	A	506	GLY	0	0.028	0.002	52.588	-0.083	-0.083	0.000	0.000	0.000	0.000
475	A	507	GLY	0	0.064	0.029	56.007	0.066	0.066	0.000	0.000	0.000	0.000
476	A	508	LYS	1	0.928	0.983	58.344	-5.155	-5.155	0.000	0.000	0.000	0.000
477	A	509	ASP	-1	-0.780	-0.887	58.186	5.437	5.437	0.000	0.000	0.000	0.000
478	A	510	LYS	1	0.872	0.936	61.265	-4.935	-4.935	0.000	0.000	0.000	0.000
479	A	511	ALA	0	-0.054	-0.012	59.556	-0.027	-0.027	0.000	0.000	0.000	0.000
480	A	512	VAL	0	0.020	0.014	55.197	0.077	0.077	0.000	0.000	0.000	0.000
481	A	513	ARG	1	0.787	0.890	52.722	-5.792	-5.792	0.000	0.000	0.000	0.000
482	A	514	THR	0	0.037	0.021	50.655	0.058	0.058	0.000	0.000	0.000	0.000
483	A	515	TRP	0	0.003	-0.005	46.560	0.032	0.032	0.000	0.000	0.000	0.000
484	A	516	ARG	1	1.055	1.030	45.099	-6.712	-6.712	0.000	0.000	0.000	0.000
485	A	517	ASN	0	0.001	0.022	37.917	-0.110	-0.110	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:33:ASP)