FMO DATABASE

FMODB ID: 823MY

Calculation Name: 4I0O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4I0O

Chain ID: A

ChEMBL ID:

UniProt ID: Q8CJF7

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	463
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8758951.939065
FMO2-HF: Nuclear repulsion	8578470.137185
FMO2-HF: Total energy	-180481.801879
FMO2-MP2: Total energy	-181005.535258

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:3:ASP)

Summations of interaction energy for fragment #1(A:3: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.
169.059	173.407	0.272	-2.04	-2.58	0.02

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.952 / q_NPA : -0.991

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	5	THR	0	0.014	0.009	3.452	-0.566	1.191	-0.007	-0.695	-1.055	0.004
4	A	6	ALA	0	0.006	0.005	5.969	-2.542	-2.542	0.000	0.000	0.000	0.000
5	A	7	GLN	0	-0.051	-0.020	9.659	1.056	1.056	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.002	-0.007	11.908	-0.722	-0.722	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.041	-0.026	15.298	-0.261	-0.261	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.041	-0.022	18.244	-0.657	-0.657	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.852	-0.916	20.235	13.168	13.168	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.029	-0.006	22.504	0.244	0.244	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.052	-0.015	23.451	-0.482	-0.482	0.000	0.000	0.000	0.000
12	A	14	HIS	0	0.009	-0.004	26.573	-0.043	-0.043	0.000	0.000	0.000	0.000
13	A	15	PHE	0	0.004	0.012	27.636	-0.248	-0.248	0.000	0.000	0.000	0.000
14	A	16	PRO	0	-0.044	-0.024	31.370	-0.094	-0.094	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.876	-0.945	34.838	8.364	8.364	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.010	0.012	36.380	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.050	-0.042	33.377	-0.097	-0.097	0.000	0.000	0.000	0.000
18	A	20	ILE	0	-0.036	-0.016	30.754	0.087	0.087	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.941	-0.978	34.396	7.853	7.853	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.061	-0.024	37.821	-0.082	-0.082	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.052	-0.049	32.373	-0.065	-0.065	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.065	0.050	35.659	0.067	0.067	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.970	-0.963	36.443	7.380	7.380	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.938	-1.005	35.191	9.001	9.001	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.914	-0.984	36.301	8.598	8.598	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.037	-0.001	39.111	-0.229	-0.229	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.095	-0.028	39.810	-0.161	-0.161	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.047	0.017	37.340	0.175	0.175	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-1.003	-1.016	36.028	8.409	8.409	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.020	-0.031	35.561	0.208	0.208	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.017	0.015	29.750	0.168	0.168	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.034	0.006	29.412	-0.143	-0.143	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.882	0.938	28.761	-9.157	-9.157	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.046	0.002	27.774	-0.339	-0.339	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.805	0.901	23.579	-12.567	-12.567	0.000	0.000	0.000	0.000
36	A	38	PHE	0	-0.011	-0.014	21.977	-0.478	-0.478	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.025	-0.008	26.811	-0.053	-0.053	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.015	-0.005	28.255	0.192	0.192	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.024	0.008	29.336	0.002	0.002	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.822	0.880	28.121	-10.289	-10.289	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.052	-0.047	32.265	-0.278	-0.278	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.008	0.027	29.339	-0.082	-0.082	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.016	0.021	30.367	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.015	0.017	27.595	0.371	0.371	0.000	0.000	0.000	0.000
45	A	47	CYS	0	-0.077	-0.020	29.498	-0.477	-0.477	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.049	0.018	28.652	0.384	0.384	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.010	-0.012	31.911	-0.368	-0.368	0.000	0.000	0.000	0.000
48	A	50	CYS	0	-0.005	0.020	33.422	0.332	0.332	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.115	0.074	35.729	-0.227	-0.227	0.000	0.000	0.000	0.000
50	A	52	PRO	0	-0.023	0.008	38.939	0.066	0.066	0.000	0.000	0.000	0.000
51	A	53	GLN	0	-0.030	-0.017	38.274	-0.314	-0.314	0.000	0.000	0.000	0.000
52	A	54	LEU	0	0.014	0.002	35.536	0.279	0.279	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.731	-0.823	34.490	8.135	8.135	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.012	-0.020	34.040	0.285	0.285	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.036	0.017	29.969	-0.212	-0.212	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.018	-0.016	30.661	0.419	0.419	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.018	-0.025	26.361	0.300	0.300	0.000	0.000	0.000	0.000
58	A	60	LEU	0	0.001	-0.016	24.864	0.502	0.502	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.069	-0.072	26.828	0.288	0.288	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.049	0.040	29.186	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.856	-0.901	29.823	8.862	8.862	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.854	0.892	33.554	-8.000	-8.000	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.065	-0.039	34.080	-0.179	-0.179	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.038	-0.034	37.461	-0.267	-0.267	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.010	0.009	38.081	0.240	0.240	0.000	0.000	0.000	0.000
66	A	68	TYR	0	-0.098	-0.067	40.261	-0.282	-0.282	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.912	0.967	41.314	-7.357	-7.357	0.000	0.000	0.000	0.000
68	A	70	PHE	0	-0.016	-0.009	40.347	-0.167	-0.167	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.009	-0.015	44.948	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.019	0.018	48.134	0.051	0.051	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.019	-0.016	49.315	-0.137	-0.137	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.093	-0.050	51.494	-0.056	-0.056	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.975	-0.981	52.574	5.759	5.759	0.000	0.000	0.000	0.000
74	A	76	GLN	0	-0.018	-0.030	48.673	0.025	0.025	0.000	0.000	0.000	0.000
75	A	77	PRO	0	-0.054	-0.006	44.481	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	78	PRO	0	0.045	0.036	43.678	0.069	0.069	0.000	0.000	0.000	0.000
77	A	79	VAL	0	0.004	-0.005	37.965	0.139	0.139	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.019	-0.014	36.341	-0.048	-0.048	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.023	0.007	35.220	0.316	0.316	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.025	-0.008	34.401	0.323	0.323	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.031	0.011	33.400	-0.295	-0.295	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.818	0.890	31.359	-9.287	-9.287	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.800	-0.894	32.765	9.098	9.098	0.000	0.000	0.000	0.000
84	A	86	PHE	0	0.004	-0.004	35.302	-0.055	-0.055	0.000	0.000	0.000	0.000
85	A	87	SER	0	0.041	0.024	38.635	-0.027	-0.027	0.000	0.000	0.000	0.000
86	A	88	TRP	0	0.041	0.020	40.635	0.019	0.019	0.000	0.000	0.000	0.000
87	A	89	HIS	0	-0.010	0.002	44.214	0.022	0.022	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.876	0.931	45.208	-6.504	-6.504	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.897	0.952	44.544	-6.535	-6.535	0.000	0.000	0.000	0.000
90	A	92	THR	0	0.019	-0.001	38.151	0.050	0.050	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.020	0.009	39.923	-0.131	-0.131	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.005	0.005	35.399	0.259	0.259	0.000	0.000	0.000	0.000
93	A	95	LEU	0	-0.017	-0.002	38.188	-0.250	-0.250	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.013	-0.010	37.850	0.290	0.290	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.010	0.012	38.609	-0.238	-0.238	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.019	-0.013	39.395	0.225	0.225	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.917	-0.958	39.212	8.048	8.048	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.859	-0.967	42.422	6.887	6.887	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.004	-0.001	45.871	0.043	0.043	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.898	-0.928	47.854	6.168	6.168	0.000	0.000	0.000	0.000
101	A	103	GLY	0	0.005	-0.015	47.250	0.025	0.025	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.027	-0.009	43.758	0.279	0.279	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.038	0.035	44.650	-0.174	-0.174	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.047	0.000	41.825	0.239	0.239	0.000	0.000	0.000	0.000
105	A	107	CYS	0	-0.016	-0.005	43.067	-0.243	-0.243	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.017	-0.004	42.675	0.204	0.204	0.000	0.000	0.000	0.000
107	A	109	TYR	0	-0.012	-0.021	40.277	-0.228	-0.228	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.813	-0.916	42.033	7.076	7.076	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.027	-0.010	37.302	-0.050	-0.050	0.000	0.000	0.000	0.000
110	A	112	GLY	0	-0.037	0.000	41.636	0.012	0.012	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.051	-0.032	44.367	-0.111	-0.111	0.000	0.000	0.000	0.000
112	A	114	SER	0	0.000	0.030	43.130	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.915	0.957	44.463	-6.725	-6.725	0.000	0.000	0.000	0.000
114	A	116	VAL	0	0.017	0.025	44.885	0.126	0.126	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.065	-0.034	46.676	-0.146	-0.146	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.870	0.930	47.901	-6.266	-6.266	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.024	0.018	47.469	0.185	0.185	0.000	0.000	0.000	0.000
118	A	120	VAL	0	0.000	0.009	47.514	-0.143	-0.143	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.056	0.026	48.107	0.181	0.181	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.058	-0.029	43.785	-0.030	-0.030	0.000	0.000	0.000	0.000
121	A	123	PRO	0	-0.022	-0.008	48.029	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.019	-0.006	46.332	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.880	0.929	42.403	-7.299	-7.299	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.004	-0.013	39.149	0.122	0.122	0.000	0.000	0.000	0.000
125	A	127	THR	0	-0.022	-0.030	36.150	0.032	0.032	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.003	0.001	34.476	0.312	0.312	0.000	0.000	0.000	0.000
127	A	129	ILE	0	0.011	0.005	35.815	-0.285	-0.285	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.771	-0.872	33.454	9.790	9.790	0.000	0.000	0.000	0.000
129	A	131	PRO	0	-0.010	0.019	35.960	-0.308	-0.308	0.000	0.000	0.000	0.000
130	A	132	ILE	0	-0.033	-0.018	37.900	0.145	0.145	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.044	-0.032	40.279	0.048	0.048	0.000	0.000	0.000	0.000
132	A	134	ASN	0	0.018	0.001	41.573	-0.159	-0.159	0.000	0.000	0.000	0.000
133	A	135	HIS	0	-0.002	0.016	43.538	-0.184	-0.184	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.080	0.045	47.054	0.075	0.075	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.002	0.010	49.950	-0.008	-0.008	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.050	-0.025	51.848	0.082	0.082	0.000	0.000	0.000	0.000
137	A	139	SER	0	0.025	-0.008	48.552	-0.074	-0.074	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.022	-0.006	48.210	0.054	0.054	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.037	-0.035	44.823	0.035	0.035	0.000	0.000	0.000	0.000
140	A	142	THR	0	0.106	0.065	44.818	0.110	0.110	0.000	0.000	0.000	0.000
141	A	143	GLN	0	-0.058	-0.028	46.926	0.035	0.035	0.000	0.000	0.000	0.000
142	A	144	HIS	0	0.029	0.029	41.438	-0.254	-0.254	0.000	0.000	0.000	0.000
143	A	145	LEU	0	0.045	0.032	42.714	0.054	0.054	0.000	0.000	0.000	0.000
144	A	146	HIS	0	0.076	0.048	46.208	-0.165	-0.165	0.000	0.000	0.000	0.000
145	A	147	PRO	0	-0.040	-0.038	48.895	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.004	-0.023	51.907	-0.062	-0.062	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.048	0.017	45.558	-0.039	-0.039	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.798	0.914	49.160	-6.272	-6.272	0.000	0.000	0.000	0.000
149	A	151	TRP	0	-0.049	-0.020	50.771	-0.088	-0.088	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.034	0.004	48.922	-0.090	-0.090	0.000	0.000	0.000	0.000
151	A	153	PHE	0	-0.034	-0.032	50.014	0.003	0.003	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.002	0.023	45.817	0.021	0.021	0.000	0.000	0.000	0.000
153	A	155	VAL	0	0.004	0.000	44.145	-0.124	-0.124	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.025	0.021	41.620	0.213	0.213	0.000	0.000	0.000	0.000
155	A	157	ALA	0	0.013	0.004	39.458	-0.190	-0.190	0.000	0.000	0.000	0.000
156	A	158	VAL	0	-0.002	-0.006	40.061	0.191	0.191	0.000	0.000	0.000	0.000
157	A	159	VAL	0	-0.002	0.000	37.109	-0.155	-0.155	0.000	0.000	0.000	0.000
158	A	160	THR	0	0.020	-0.007	40.174	0.084	0.084	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.749	-0.868	39.860	7.715	7.715	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.018	-0.007	40.870	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.032	0.020	41.226	-0.113	-0.113	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.040	0.000	42.272	0.030	0.030	0.000	0.000	0.000	0.000
163	A	165	ILE	0	0.021	0.012	40.938	0.182	0.182	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.021	-0.010	43.382	-0.226	-0.226	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.013	-0.012	42.867	0.179	0.179	0.000	0.000	0.000	0.000
166	A	168	ILE	0	0.029	0.003	45.290	-0.199	-0.199	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.729	-0.851	46.639	6.307	6.307	0.000	0.000	0.000	0.000
168	A	170	LEU	0	0.013	-0.001	43.561	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	171	CYS	0	-0.001	0.003	48.240	-0.042	-0.042	0.000	0.000	0.000	0.000
170	A	172	LEU	0	-0.005	-0.001	45.792	-0.063	-0.063	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.813	-0.881	50.401	5.870	5.870	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.797	-0.886	53.680	5.529	5.529	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.076	-0.045	52.798	0.108	0.108	0.000	0.000	0.000	0.000
174	A	176	SER	0	-0.105	-0.058	55.378	-0.049	-0.049	0.000	0.000	0.000	0.000
175	A	177	CYS	0	-0.011	0.007	55.160	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	178	SER	0	-0.032	-0.017	52.899	0.157	0.157	0.000	0.000	0.000	0.000
177	A	179	GLN	0	-0.043	-0.036	51.610	-0.046	-0.046	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.012	-0.027	49.794	0.216	0.216	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.700	-0.863	46.847	6.724	6.724	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.041	-0.012	48.925	-0.023	-0.023	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.920	-0.951	52.062	5.734	5.734	0.000	0.000	0.000	0.000
182	A	184	ALA	0	-0.021	0.011	50.352	-0.045	-0.045	0.000	0.000	0.000	0.000
183	A	185	SER	0	0.037	0.033	52.231	-0.144	-0.144	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.820	-0.886	52.644	5.848	5.848	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.020	-0.024	48.737	0.001	0.001	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.813	-0.876	53.420	5.338	5.338	0.000	0.000	0.000	0.000
187	A	189	VAL	0	-0.021	-0.024	51.226	0.075	0.075	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.020	-0.009	53.363	-0.126	-0.126	0.000	0.000	0.000	0.000
189	A	191	THR	0	-0.012	-0.016	52.385	0.153	0.153	0.000	0.000	0.000	0.000
190	A	192	GLY	0	-0.020	-0.011	50.948	-0.103	-0.103	0.000	0.000	0.000	0.000
191	A	193	ILE	0	-0.037	-0.026	48.509	0.033	0.033	0.000	0.000	0.000	0.000
192	A	194	PRO	0	0.007	0.033	52.604	-0.068	-0.068	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.023	0.003	55.576	0.076	0.076	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.928	-0.986	58.280	4.991	4.991	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.005	0.011	54.584	-0.039	-0.039	0.000	0.000	0.000	0.000
196	A	198	PRO	0	0.003	0.010	57.860	-0.015	-0.015	0.000	0.000	0.000	0.000
197	A	199	HIS	0	0.024	0.017	59.770	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.038	-0.020	58.262	-0.030	-0.030	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.757	0.824	53.010	-5.879	-5.879	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.867	-0.901	58.456	5.117	5.117	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.727	0.834	60.926	-5.258	-5.258	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.012	-0.009	56.472	-0.017	-0.017	0.000	0.000	0.000	0.000
203	A	205	MET	0	0.028	0.010	55.969	0.028	0.028	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.835	0.910	59.262	-4.986	-4.986	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.921	-0.953	61.632	5.023	5.023	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.009	0.010	59.228	0.015	0.015	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.816	0.900	56.142	-5.482	-5.482	0.000	0.000	0.000	0.000
208	A	210	HIS	0	-0.023	-0.023	50.553	-0.065	-0.065	0.000	0.000	0.000	0.000
209	A	211	LEU	0	-0.020	-0.009	53.339	-0.017	-0.017	0.000	0.000	0.000	0.000
210	A	212	CYS	0	-0.023	-0.004	48.325	0.160	0.160	0.000	0.000	0.000	0.000
211	A	213	PHE	0	-0.009	-0.006	49.034	-0.135	-0.135	0.000	0.000	0.000	0.000
212	A	214	GLN	0	0.076	0.033	47.729	0.259	0.259	0.000	0.000	0.000	0.000
213	A	215	LEU	0	-0.020	-0.005	43.434	-0.159	-0.159	0.000	0.000	0.000	0.000
214	A	216	VAL	0	-0.015	-0.012	47.434	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	217	SER	0	0.015	-0.010	43.683	0.124	0.124	0.000	0.000	0.000	0.000
216	A	218	PRO	0	-0.049	-0.018	44.177	-0.097	-0.097	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.019	0.014	44.626	0.106	0.106	0.000	0.000	0.000	0.000
218	A	220	GLY	0	-0.035	-0.024	44.894	-0.038	-0.038	0.000	0.000	0.000	0.000
219	A	221	VAL	0	-0.048	-0.012	38.432	0.056	0.056	0.000	0.000	0.000	0.000
220	A	222	ALA	0	0.036	0.033	37.670	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	223	ILE	0	-0.028	-0.007	36.107	0.198	0.198	0.000	0.000	0.000	0.000
222	A	224	SER	0	0.012	-0.011	31.497	-0.151	-0.151	0.000	0.000	0.000	0.000
223	A	225	THR	0	0.011	0.019	29.463	0.348	0.348	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.040	-0.026	32.106	-0.291	-0.291	0.000	0.000	0.000	0.000
225	A	227	SER	0	-0.044	-0.012	30.875	0.251	0.251	0.000	0.000	0.000	0.000
226	A	228	TYR	0	-0.034	-0.037	32.920	-0.199	-0.199	0.000	0.000	0.000	0.000
227	A	229	ILE	0	0.017	0.024	30.368	0.210	0.210	0.000	0.000	0.000	0.000
228	A	230	ASN	0	0.001	-0.025	33.457	-0.052	-0.052	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.829	0.896	31.836	-9.684	-9.684	0.000	0.000	0.000	0.000
230	A	232	THR	0	0.027	-0.001	33.452	-0.118	-0.118	0.000	0.000	0.000	0.000
231	A	233	ASN	0	-0.006	0.008	36.234	-0.179	-0.179	0.000	0.000	0.000	0.000
232	A	234	GLN	0	0.028	0.017	35.444	0.012	0.012	0.000	0.000	0.000	0.000
233	A	235	LEU	0	-0.017	-0.008	36.056	0.168	0.168	0.000	0.000	0.000	0.000
234	A	236	ALA	0	0.017	0.005	32.429	-0.120	-0.120	0.000	0.000	0.000	0.000
235	A	237	VAL	0	-0.001	-0.014	34.436	0.031	0.031	0.000	0.000	0.000	0.000
236	A	238	GLY	0	0.044	0.024	32.174	0.000	0.000	0.000	0.000	0.000	0.000
237	A	239	PHE	0	-0.017	-0.006	33.192	-0.207	-0.207	0.000	0.000	0.000	0.000
238	A	240	SER	0	0.041	0.003	33.180	0.260	0.260	0.000	0.000	0.000	0.000
239	A	241	ASP	-1	-0.824	-0.934	33.745	8.856	8.856	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.078	0.049	31.474	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	243	TYR	0	-0.091	-0.025	32.256	0.105	0.105	0.000	0.000	0.000	0.000
242	A	244	LEU	0	0.035	0.022	30.451	0.081	0.081	0.000	0.000	0.000	0.000
243	A	245	ALA	0	-0.060	-0.034	34.047	-0.214	-0.214	0.000	0.000	0.000	0.000
244	A	246	LEU	0	0.022	0.027	33.142	0.164	0.164	0.000	0.000	0.000	0.000
245	A	247	TRP	0	0.011	-0.003	37.210	-0.355	-0.355	0.000	0.000	0.000	0.000
246	A	248	ASN	0	0.024	0.023	39.873	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	249	MET	0	0.029	0.017	40.453	-0.222	-0.222	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.819	0.896	43.057	-6.763	-6.763	0.000	0.000	0.000	0.000
249	A	251	SER	0	-0.031	-0.035	45.426	-0.194	-0.194	0.000	0.000	0.000	0.000
250	A	252	MET	0	-0.024	-0.012	44.715	-0.166	-0.166	0.000	0.000	0.000	0.000
251	A	253	LYS	1	0.889	0.955	45.530	-6.547	-6.547	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.940	0.983	40.851	-7.527	-7.527	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.861	-0.919	39.919	7.739	7.739	0.000	0.000	0.000	0.000
254	A	256	TYR	0	0.024	-0.012	33.516	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	257	TYR	0	-0.029	-0.043	37.621	-0.151	-0.151	0.000	0.000	0.000	0.000
256	A	258	THR	0	0.011	0.035	33.924	-0.148	-0.148	0.000	0.000	0.000	0.000
257	A	259	GLN	0	-0.069	-0.033	32.994	0.071	0.071	0.000	0.000	0.000	0.000
258	A	260	LEU	0	-0.001	0.004	27.771	0.025	0.025	0.000	0.000	0.000	0.000
259	A	261	GLU	-1	-0.882	-0.954	27.493	11.216	11.216	0.000	0.000	0.000	0.000
260	A	262	GLY	0	-0.027	0.000	27.178	0.142	0.142	0.000	0.000	0.000	0.000
261	A	263	GLY	0	-0.028	0.002	27.806	-0.080	-0.080	0.000	0.000	0.000	0.000
262	A	264	ARG	1	0.817	0.886	31.491	-8.790	-8.790	0.000	0.000	0.000	0.000
263	A	265	VAL	0	0.029	0.023	26.907	-0.064	-0.064	0.000	0.000	0.000	0.000
264	A	266	PRO	0	0.041	0.023	29.656	-0.082	-0.082	0.000	0.000	0.000	0.000
265	A	267	VAL	0	-0.032	0.001	28.400	0.476	0.476	0.000	0.000	0.000	0.000
266	A	268	HIS	0	-0.017	0.000	25.051	-0.358	-0.358	0.000	0.000	0.000	0.000
267	A	269	ALA	0	0.021	0.004	24.125	-0.037	-0.037	0.000	0.000	0.000	0.000
268	A	270	VAL	0	-0.015	-0.010	25.876	0.002	0.002	0.000	0.000	0.000	0.000
269	A	271	ALA	0	0.010	0.007	23.087	0.078	0.078	0.000	0.000	0.000	0.000
270	A	272	PHE	0	0.027	0.011	25.140	0.001	0.001	0.000	0.000	0.000	0.000
271	A	273	GLN	0	0.032	0.040	20.437	0.775	0.775	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.774	-0.859	25.564	9.365	9.365	0.000	0.000	0.000	0.000
273	A	275	PRO	0	0.000	0.014	25.674	0.338	0.338	0.000	0.000	0.000	0.000
274	A	276	GLU	-1	-0.933	-0.970	26.213	11.158	11.158	0.000	0.000	0.000	0.000
275	A	277	ASN	0	-0.054	-0.025	27.891	-0.619	-0.619	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.695	-0.822	29.337	10.352	10.352	0.000	0.000	0.000	0.000
277	A	279	PRO	0	-0.061	-0.025	31.328	-0.283	-0.283	0.000	0.000	0.000	0.000
278	A	280	ARG	1	0.842	0.896	34.080	-8.888	-8.888	0.000	0.000	0.000	0.000
279	A	281	ASN	0	0.027	0.033	34.684	0.058	0.058	0.000	0.000	0.000	0.000
280	A	282	CYS	0	-0.017	-0.010	30.730	-0.160	-0.160	0.000	0.000	0.000	0.000
281	A	283	CYS	0	-0.089	-0.034	29.267	0.076	0.076	0.000	0.000	0.000	0.000
282	A	284	TYR	0	0.033	-0.003	25.559	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	285	LEU	0	-0.034	-0.014	27.115	-0.103	-0.103	0.000	0.000	0.000	0.000
284	A	286	TRP	0	0.024	0.012	18.892	0.041	0.041	0.000	0.000	0.000	0.000
285	A	287	ALA	0	-0.030	-0.022	24.505	-0.413	-0.413	0.000	0.000	0.000	0.000
286	A	288	VAL	0	0.007	0.000	21.657	0.393	0.393	0.000	0.000	0.000	0.000
287	A	289	GLN	0	-0.053	-0.020	23.972	-0.400	-0.400	0.000	0.000	0.000	0.000
288	A	290	SER	0	0.017	-0.030	23.655	0.760	0.760	0.000	0.000	0.000	0.000
289	A	291	THR	0	-0.003	-0.024	25.084	-0.397	-0.397	0.000	0.000	0.000	0.000
290	A	292	GLN	0	0.008	0.030	23.310	0.272	0.272	0.000	0.000	0.000	0.000
291	A	293	ASP	-1	-0.887	-0.940	25.391	11.359	11.359	0.000	0.000	0.000	0.000
292	A	294	SER	0	-0.066	-0.038	28.499	-0.308	-0.308	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.946	-0.968	27.547	10.665	10.665	0.000	0.000	0.000	0.000
294	A	296	GLY	0	-0.025	0.001	24.100	0.314	0.314	0.000	0.000	0.000	0.000
295	A	297	ASP	-1	-0.886	-0.935	22.295	13.255	13.255	0.000	0.000	0.000	0.000
296	A	298	VAL	0	-0.023	-0.012	22.628	0.349	0.349	0.000	0.000	0.000	0.000
297	A	299	LEU	0	-0.029	-0.012	17.943	-0.154	-0.154	0.000	0.000	0.000	0.000
298	A	300	SER	0	0.040	0.032	20.088	0.530	0.530	0.000	0.000	0.000	0.000
299	A	301	LEU	0	-0.049	-0.019	16.696	-0.589	-0.589	0.000	0.000	0.000	0.000
300	A	302	HIS	1	0.814	0.885	21.042	-12.873	-12.873	0.000	0.000	0.000	0.000
301	A	303	LEU	0	0.002	0.013	21.888	-0.302	-0.302	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.012	0.003	24.333	-0.300	-0.300	0.000	0.000	0.000	0.000
303	A	305	GLN	0	0.028	0.004	28.105	-0.133	-0.133	0.000	0.000	0.000	0.000
304	A	306	LEU	0	-0.017	-0.016	29.490	-0.354	-0.354	0.000	0.000	0.000	0.000
305	A	307	ALA	0	0.015	0.015	32.720	0.082	0.082	0.000	0.000	0.000	0.000
306	A	308	PHE	0	-0.017	-0.027	34.081	-0.241	-0.241	0.000	0.000	0.000	0.000
307	A	309	GLY	0	0.039	0.027	37.993	0.022	0.022	0.000	0.000	0.000	0.000
308	A	310	ASP	-1	-0.936	-0.964	40.671	7.252	7.252	0.000	0.000	0.000	0.000
309	A	311	ARG	1	0.795	0.895	33.549	-8.831	-8.831	0.000	0.000	0.000	0.000
310	A	312	LYS	1	0.834	0.901	40.005	-7.173	-7.173	0.000	0.000	0.000	0.000
311	A	313	CYS	0	-0.007	-0.002	41.231	0.179	0.179	0.000	0.000	0.000	0.000
312	A	314	LEU	0	-0.024	-0.008	41.366	-0.253	-0.253	0.000	0.000	0.000	0.000
313	A	315	ALA	0	0.014	-0.004	44.311	0.036	0.036	0.000	0.000	0.000	0.000
314	A	316	SER	0	-0.037	-0.024	42.439	-0.023	-0.023	0.000	0.000	0.000	0.000
315	A	317	GLY	0	0.007	0.006	41.915	0.057	0.057	0.000	0.000	0.000	0.000
316	A	318	GLN	0	-0.024	0.004	35.925	0.311	0.311	0.000	0.000	0.000	0.000
317	A	319	ILE	0	0.015	0.004	35.926	-0.231	-0.231	0.000	0.000	0.000	0.000
318	A	320	LEU	0	-0.037	-0.011	37.257	0.147	0.147	0.000	0.000	0.000	0.000
319	A	321	TYR	0	-0.030	-0.036	32.341	-0.163	-0.163	0.000	0.000	0.000	0.000
320	A	322	GLU	-1	-0.858	-0.925	37.766	7.023	7.023	0.000	0.000	0.000	0.000
321	A	323	GLY	0	0.025	0.011	40.978	-0.025	-0.025	0.000	0.000	0.000	0.000
322	A	324	LEU	0	-0.033	-0.005	35.782	0.071	0.071	0.000	0.000	0.000	0.000
323	A	325	GLU	-1	-0.901	-0.954	38.704	7.723	7.723	0.000	0.000	0.000	0.000
324	A	326	TYR	0	-0.075	-0.056	32.541	-0.263	-0.263	0.000	0.000	0.000	0.000
325	A	327	CYS	0	-0.013	-0.013	33.073	0.177	0.177	0.000	0.000	0.000	0.000
326	A	328	GLU	-1	-0.949	-0.963	31.183	9.733	9.733	0.000	0.000	0.000	0.000
327	A	329	GLU	-1	-0.732	-0.834	25.807	12.536	12.536	0.000	0.000	0.000	0.000
328	A	330	ARG	1	0.888	0.942	26.349	-11.351	-11.351	0.000	0.000	0.000	0.000
329	A	331	TYR	0	-0.007	0.001	16.673	0.874	0.874	0.000	0.000	0.000	0.000
330	A	332	THR	0	0.016	0.011	21.863	-0.324	-0.324	0.000	0.000	0.000	0.000
331	A	333	LEU	0	-0.034	-0.013	14.348	0.679	0.679	0.000	0.000	0.000	0.000
332	A	334	ASP	-1	-0.817	-0.888	18.753	14.736	14.736	0.000	0.000	0.000	0.000
333	A	335	LEU	0	-0.082	-0.052	14.087	1.228	1.228	0.000	0.000	0.000	0.000
334	A	336	ALA	0	-0.034	-0.016	16.075	0.939	0.939	0.000	0.000	0.000	0.000
335	A	337	GLY	0	-0.012	-0.014	18.778	-0.848	-0.848	0.000	0.000	0.000	0.000
336	A	346	THR	0	0.038	0.014	21.000	-0.071	-0.071	0.000	0.000	0.000	0.000
337	A	347	SER	0	-0.073	-0.064	17.741	1.029	1.029	0.000	0.000	0.000	0.000
338	A	348	ASN	0	0.032	0.036	19.214	-1.020	-1.020	0.000	0.000	0.000	0.000
339	A	349	THR	0	-0.003	0.002	16.942	1.377	1.377	0.000	0.000	0.000	0.000
340	A	350	LYS	1	0.917	0.986	18.781	-15.691	-15.691	0.000	0.000	0.000	0.000
341	A	351	LEU	0	0.016	0.000	18.637	1.047	1.047	0.000	0.000	0.000	0.000
342	A	352	LEU	0	-0.042	-0.035	16.992	-0.600	-0.600	0.000	0.000	0.000	0.000
343	A	353	GLY	0	0.036	0.001	19.054	-0.946	-0.946	0.000	0.000	0.000	0.000
344	A	354	CYS	0	-0.006	-0.002	19.017	0.843	0.843	0.000	0.000	0.000	0.000
345	A	355	GLN	0	0.005	0.021	19.753	-0.312	-0.312	0.000	0.000	0.000	0.000
346	A	356	SER	0	0.017	-0.013	20.051	0.856	0.856	0.000	0.000	0.000	0.000
347	A	357	ILE	0	-0.056	-0.024	18.858	-0.461	-0.461	0.000	0.000	0.000	0.000
348	A	358	GLU	-1	-0.794	-0.869	22.048	12.051	12.051	0.000	0.000	0.000	0.000
349	A	359	ARG	1	0.825	0.913	20.883	-13.488	-13.488	0.000	0.000	0.000	0.000
350	A	360	PHE	0	-0.012	-0.001	25.936	0.000	0.000	0.000	0.000	0.000	0.000
351	A	361	PRO	0	-0.007	0.011	29.366	-0.179	-0.179	0.000	0.000	0.000	0.000
352	A	374	LEU	0	-0.034	-0.035	34.583	-0.074	-0.074	0.000	0.000	0.000	0.000
353	A	375	SER	0	-0.008	-0.004	29.875	-0.119	-0.119	0.000	0.000	0.000	0.000
354	A	376	PRO	0	-0.016	-0.001	26.246	-0.167	-0.167	0.000	0.000	0.000	0.000
355	A	377	ASP	-1	-0.814	-0.908	25.535	11.701	11.701	0.000	0.000	0.000	0.000
356	A	378	THR	0	-0.111	-0.066	20.576	0.751	0.751	0.000	0.000	0.000	0.000
357	A	379	SER	0	-0.001	-0.033	21.696	-0.177	-0.177	0.000	0.000	0.000	0.000
358	A	380	VAL	0	-0.022	-0.021	17.038	0.492	0.492	0.000	0.000	0.000	0.000
359	A	381	SER	0	0.002	-0.011	18.087	-0.479	-0.479	0.000	0.000	0.000	0.000
360	A	382	VAL	0	-0.034	-0.023	14.489	1.087	1.087	0.000	0.000	0.000	0.000
361	A	383	PHE	0	0.021	0.009	15.068	-1.097	-1.097	0.000	0.000	0.000	0.000
362	A	384	THR	0	0.028	0.002	14.160	1.918	1.918	0.000	0.000	0.000	0.000
363	A	385	TRP	0	0.019	0.019	11.371	-1.293	-1.293	0.000	0.000	0.000	0.000
364	A	386	GLN	0	0.003	-0.008	14.463	1.183	1.183	0.000	0.000	0.000	0.000
365	A	387	VAL	0	0.047	0.019	13.486	-0.871	-0.871	0.000	0.000	0.000	0.000
366	A	388	ASN	0	0.001	-0.011	15.078	0.826	0.826	0.000	0.000	0.000	0.000
367	A	389	ILE	0	0.022	0.018	13.700	-0.480	-0.480	0.000	0.000	0.000	0.000
368	A	390	TYR	0	0.025	0.014	17.986	-0.432	-0.432	0.000	0.000	0.000	0.000
369	A	391	GLY	0	-0.010	-0.011	20.758	0.217	0.217	0.000	0.000	0.000	0.000
370	A	392	GLN	0	-0.027	-0.020	13.337	-0.144	-0.144	0.000	0.000	0.000	0.000
371	A	393	GLY	0	-0.024	-0.001	18.772	-0.020	-0.020	0.000	0.000	0.000	0.000
372	A	394	LYS	1	0.892	0.936	15.306	-17.077	-17.077	0.000	0.000	0.000	0.000
373	A	395	PRO	0	-0.017	0.008	14.967	0.793	0.793	0.000	0.000	0.000	0.000
374	A	396	SER	0	-0.001	-0.004	9.875	0.542	0.542	0.000	0.000	0.000	0.000
375	A	397	VAL	0	-0.034	-0.027	11.380	-1.738	-1.738	0.000	0.000	0.000	0.000
376	A	398	TYR	0	-0.023	0.000	7.002	3.808	3.808	0.000	0.000	0.000	0.000
377	A	399	LEU	0	0.029	0.020	9.777	-2.583	-2.583	0.000	0.000	0.000	0.000
378	A	400	GLY	0	0.019	-0.003	9.694	2.736	2.736	0.000	0.000	0.000	0.000
379	A	401	LEU	0	-0.061	-0.017	11.210	-2.109	-2.109	0.000	0.000	0.000	0.000
380	A	402	PHE	0	0.034	0.020	12.960	1.119	1.119	0.000	0.000	0.000	0.000
381	A	403	ASP	-1	-0.815	-0.927	15.617	15.342	15.342	0.000	0.000	0.000	0.000
382	A	404	ILE	0	0.020	0.012	17.542	0.061	0.061	0.000	0.000	0.000	0.000
383	A	405	ASN	0	0.070	0.034	20.936	-0.616	-0.616	0.000	0.000	0.000	0.000
384	A	406	ARG	1	0.787	0.888	16.489	-16.969	-16.969	0.000	0.000	0.000	0.000
385	A	407	TRP	0	-0.009	0.001	19.046	-0.089	-0.089	0.000	0.000	0.000	0.000
386	A	408	TYR	0	-0.020	-0.044	19.944	-0.311	-0.311	0.000	0.000	0.000	0.000
387	A	409	HIS	0	-0.028	0.000	19.421	-0.513	-0.513	0.000	0.000	0.000	0.000
388	A	410	ALA	0	-0.070	-0.030	18.234	-0.156	-0.156	0.000	0.000	0.000	0.000
389	A	411	GLN	0	-0.123	-0.072	20.230	-0.477	-0.477	0.000	0.000	0.000	0.000
390	A	412	MET	0	-0.057	-0.008	23.008	-0.499	-0.499	0.000	0.000	0.000	0.000
391	A	413	PRO	0	-0.057	-0.015	19.175	-0.434	-0.434	0.000	0.000	0.000	0.000
392	A	414	ASP	-1	-0.798	-0.911	22.053	13.605	13.605	0.000	0.000	0.000	0.000
393	A	415	SER	0	-0.028	-0.026	20.066	0.119	0.119	0.000	0.000	0.000	0.000
394	A	416	LEU	0	-0.033	-0.011	13.403	0.219	0.219	0.000	0.000	0.000	0.000
395	A	417	ARG	1	0.936	0.969	16.772	-16.403	-16.403	0.000	0.000	0.000	0.000
396	A	418	SER	0	0.026	0.000	16.424	1.154	1.154	0.000	0.000	0.000	0.000
397	A	419	GLY	0	-0.048	-0.021	14.507	-0.223	-0.223	0.000	0.000	0.000	0.000
398	A	420	GLU	-1	-0.857	-0.921	12.435	23.318	23.318	0.000	0.000	0.000	0.000
399	A	421	SER	0	0.041	0.014	7.758	-0.344	-0.344	0.000	0.000	0.000	0.000
400	A	422	LEU	0	0.055	0.019	9.202	0.389	0.389	0.000	0.000	0.000	0.000
401	A	423	HIS	0	-0.019	-0.005	2.840	-13.729	-11.153	0.280	-1.340	-1.516	0.016
402	A	424	ASN	0	-0.102	-0.055	5.453	3.216	3.216	0.000	0.000	0.000	0.000
403	A	425	CYS	0	0.001	0.021	7.884	-3.774	-3.774	0.000	0.000	0.000	0.000
404	A	426	SER	0	-0.024	-0.020	11.050	0.355	0.355	0.000	0.000	0.000	0.000
405	A	427	TYR	0	0.022	-0.009	13.209	-0.808	-0.808	0.000	0.000	0.000	0.000
406	A	428	PHE	0	0.022	0.003	10.010	-1.269	-1.269	0.000	0.000	0.000	0.000
407	A	429	ALA	0	-0.031	0.012	8.450	2.048	2.048	0.000	0.000	0.000	0.000
408	A	430	LEU	0	0.013	0.003	5.858	-2.966	-2.966	0.000	0.000	0.000	0.000
409	A	431	TRP	0	0.014	0.003	5.002	6.779	6.794	-0.001	-0.005	-0.009	0.000
410	A	432	SER	0	0.029	0.024	5.628	-2.998	-2.998	0.000	0.000	0.000	0.000
411	A	433	LEU	0	0.019	-0.023	7.282	-1.319	-1.319	0.000	0.000	0.000	0.000
412	A	434	ASP	-1	-0.743	-0.875	8.620	27.707	27.707	0.000	0.000	0.000	0.000
413	A	435	SER	0	-0.042	-0.018	9.435	-1.495	-1.495	0.000	0.000	0.000	0.000
414	A	436	VAL	0	0.046	0.010	11.383	-1.759	-1.759	0.000	0.000	0.000	0.000
415	A	437	VAL	0	0.004	0.039	13.519	-1.656	-1.656	0.000	0.000	0.000	0.000
416	A	438	SER	0	-0.086	-0.055	12.720	-1.345	-1.345	0.000	0.000	0.000	0.000
417	A	439	ARG	1	0.820	0.910	15.383	-15.377	-15.377	0.000	0.000	0.000	0.000
418	A	440	THR	0	0.007	-0.018	17.358	-0.943	-0.943	0.000	0.000	0.000	0.000
419	A	441	SER	0	-0.024	0.032	18.728	-0.707	-0.707	0.000	0.000	0.000	0.000
420	A	442	PRO	0	-0.049	-0.027	20.484	-0.198	-0.198	0.000	0.000	0.000	0.000
421	A	443	HIS	0	0.019	0.001	22.428	-0.689	-0.689	0.000	0.000	0.000	0.000
422	A	444	HIS	0	-0.084	-0.039	21.293	0.766	0.766	0.000	0.000	0.000	0.000
423	A	445	ILE	0	-0.004	-0.013	16.426	-0.258	-0.258	0.000	0.000	0.000	0.000
424	A	446	LEU	0	-0.050	-0.033	20.820	-0.007	-0.007	0.000	0.000	0.000	0.000
425	A	447	ASP	-1	-0.786	-0.887	21.530	13.228	13.228	0.000	0.000	0.000	0.000
426	A	448	ILE	0	-0.053	-0.030	15.557	0.436	0.436	0.000	0.000	0.000	0.000
427	A	449	LEU	0	-0.012	0.023	19.396	-0.194	-0.194	0.000	0.000	0.000	0.000
428	A	450	VAL	0	0.008	-0.003	16.035	0.358	0.358	0.000	0.000	0.000	0.000
429	A	451	HIS	0	-0.002	-0.005	18.878	-1.173	-1.173	0.000	0.000	0.000	0.000
430	A	452	GLU	-1	-0.792	-0.882	20.714	11.808	11.808	0.000	0.000	0.000	0.000
431	A	453	ARG	1	0.895	0.936	22.255	-11.073	-11.073	0.000	0.000	0.000	0.000
432	A	454	SER	0	-0.044	-0.017	19.217	0.089	0.089	0.000	0.000	0.000	0.000
433	A	455	LEU	0	0.014	0.026	16.557	0.516	0.516	0.000	0.000	0.000	0.000
434	A	456	ASN	0	0.029	0.002	17.460	-1.145	-1.145	0.000	0.000	0.000	0.000
435	A	457	ARG	1	0.851	0.925	14.471	-17.548	-17.548	0.000	0.000	0.000	0.000
436	A	466	PRO	0	0.044	-0.004	17.402	-0.363	-0.363	0.000	0.000	0.000	0.000
437	A	467	GLU	-1	-0.819	-0.892	17.580	15.442	15.442	0.000	0.000	0.000	0.000
438	A	468	GLN	0	0.021	0.003	13.397	0.039	0.039	0.000	0.000	0.000	0.000
439	A	469	PHE	0	-0.004	0.001	13.601	1.328	1.328	0.000	0.000	0.000	0.000
440	A	470	PHE	0	-0.027	0.002	14.589	0.374	0.374	0.000	0.000	0.000	0.000
441	A	471	ASN	0	0.071	0.027	11.869	-1.771	-1.771	0.000	0.000	0.000	0.000
442	A	472	PRO	0	0.004	0.006	11.877	-0.128	-0.128	0.000	0.000	0.000	0.000
443	A	473	SER	0	0.014	0.002	7.247	-0.857	-0.857	0.000	0.000	0.000	0.000
444	A	474	THR	0	-0.028	-0.012	9.020	0.679	0.679	0.000	0.000	0.000	0.000
445	A	475	PHE	0	-0.060	0.007	11.425	-1.713	-1.713	0.000	0.000	0.000	0.000
446	A	476	ASN	0	-0.005	-0.003	11.926	2.386	2.386	0.000	0.000	0.000	0.000
447	A	477	PHE	0	-0.005	-0.016	11.321	-1.136	-1.136	0.000	0.000	0.000	0.000
448	A	478	ASP	-1	-0.826	-0.888	14.922	16.733	16.733	0.000	0.000	0.000	0.000
449	A	479	ALA	0	-0.020	-0.031	15.915	-0.228	-0.228	0.000	0.000	0.000	0.000
450	A	480	THR	0	-0.007	-0.004	17.842	-0.136	-0.136	0.000	0.000	0.000	0.000
451	A	481	CYS	0	-0.051	-0.010	17.238	0.494	0.494	0.000	0.000	0.000	0.000
452	A	482	LEU	0	0.009	0.010	19.884	-0.494	-0.494	0.000	0.000	0.000	0.000
453	A	483	LEU	0	-0.008	-0.009	19.947	0.526	0.526	0.000	0.000	0.000	0.000
454	A	484	ASP	-1	-0.774	-0.900	23.767	11.812	11.812	0.000	0.000	0.000	0.000
455	A	485	SER	0	0.018	-0.006	26.050	-0.391	-0.391	0.000	0.000	0.000	0.000
456	A	486	GLY	0	0.063	0.010	26.451	-0.332	-0.332	0.000	0.000	0.000	0.000
457	A	487	VAL	0	-0.039	0.007	23.633	0.341	0.341	0.000	0.000	0.000	0.000
458	A	488	ILE	0	-0.030	-0.017	18.533	-0.065	-0.065	0.000	0.000	0.000	0.000
459	A	489	HIS	0	0.003	0.033	19.537	0.806	0.806	0.000	0.000	0.000	0.000
460	A	490	VAL	0	0.003	-0.009	13.962	0.553	0.553	0.000	0.000	0.000	0.000
461	A	491	THR	0	-0.013	-0.024	13.924	-0.873	-0.873	0.000	0.000	0.000	0.000
462	A	492	CYS	0	-0.072	-0.024	10.347	1.662	1.662	0.000	0.000	0.000	0.000
463	A	493	ALA	0	0.055	0.027	8.817	-0.466	-0.466	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)