FMO DATABASE

FMODB ID: N15QQ

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	463
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8760326.252086
FMO2-HF: Nuclear repulsion	8579843.611446
FMO2-HF: Total energy	-180482.640641
FMO2-MP2: Total energy	-181006.392152

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.
151.254	154.703	7.487	-5.013	-5.923	0.069

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 : -0.904 / q_NPA : -0.969

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	-0.005	-0.004	3.506	0.427	2.002	-0.005	-0.634	-0.936	0.004
4	A	6	ALA	0	0.029	0.011	5.840	-2.411	-2.411	0.000	0.000	0.000	0.000
5	A	7	GLN	0	-0.068	-0.021	9.615	0.729	0.729	0.000	0.000	0.000	0.000
6	A	8	VAL	0	0.017	-0.003	11.864	-0.700	-0.700	0.000	0.000	0.000	0.000
7	A	9	THR	0	-0.059	-0.037	15.162	-0.182	-0.182	0.000	0.000	0.000	0.000
8	A	10	SER	0	-0.043	-0.024	18.257	-0.688	-0.688	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.840	-0.908	20.010	13.230	13.230	0.000	0.000	0.000	0.000
10	A	12	LEU	0	-0.023	-0.004	22.202	0.185	0.185	0.000	0.000	0.000	0.000
11	A	13	LEU	0	-0.044	-0.006	23.183	-0.506	-0.506	0.000	0.000	0.000	0.000
12	A	14	HIS	0	0.009	-0.004	26.249	-0.037	-0.037	0.000	0.000	0.000	0.000
13	A	15	PHE	0	-0.004	0.010	27.311	-0.239	-0.239	0.000	0.000	0.000	0.000
14	A	16	PRO	0	-0.027	-0.019	31.103	-0.108	-0.108	0.000	0.000	0.000	0.000
15	A	17	GLU	-1	-0.898	-0.948	34.687	8.320	8.320	0.000	0.000	0.000	0.000
16	A	18	VAL	0	0.018	0.006	35.908	0.031	0.031	0.000	0.000	0.000	0.000
17	A	19	THR	0	-0.063	-0.046	32.919	-0.116	-0.116	0.000	0.000	0.000	0.000
18	A	20	ILE	0	-0.027	-0.013	30.603	0.131	0.131	0.000	0.000	0.000	0.000
19	A	21	GLU	-1	-0.929	-0.965	33.936	7.840	7.840	0.000	0.000	0.000	0.000
20	A	22	ALA	0	-0.042	-0.024	37.455	-0.069	-0.069	0.000	0.000	0.000	0.000
21	A	23	LEU	0	-0.056	-0.041	31.688	-0.060	-0.060	0.000	0.000	0.000	0.000
22	A	24	GLY	0	0.053	0.039	34.973	0.125	0.125	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.964	-0.973	35.719	7.373	7.373	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.904	-0.978	34.984	8.957	8.957	0.000	0.000	0.000	0.000
25	A	27	GLU	-1	-0.930	-0.972	36.454	8.459	8.459	0.000	0.000	0.000	0.000
26	A	28	ILE	0	-0.066	-0.024	38.866	-0.208	-0.208	0.000	0.000	0.000	0.000
27	A	29	THR	0	-0.102	-0.046	38.879	-0.221	-0.221	0.000	0.000	0.000	0.000
28	A	30	LEU	0	0.004	0.040	36.869	0.179	0.179	0.000	0.000	0.000	0.000
29	A	31	GLU	-1	-0.979	-0.986	35.131	8.605	8.605	0.000	0.000	0.000	0.000
30	A	32	SER	0	-0.025	-0.051	35.014	0.207	0.207	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.005	0.012	29.030	0.152	0.152	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.033	0.014	28.741	-0.083	-0.083	0.000	0.000	0.000	0.000
33	A	35	ARG	1	0.865	0.933	28.471	-9.139	-9.139	0.000	0.000	0.000	0.000
34	A	36	GLY	0	0.046	0.006	27.749	-0.330	-0.330	0.000	0.000	0.000	0.000
35	A	37	LYS	1	0.786	0.888	23.378	-12.709	-12.709	0.000	0.000	0.000	0.000
36	A	38	PHE	0	0.002	-0.001	21.831	-0.516	-0.516	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.043	-0.017	26.777	-0.084	-0.084	0.000	0.000	0.000	0.000
38	A	40	ALA	0	0.005	-0.004	28.121	0.149	0.149	0.000	0.000	0.000	0.000
39	A	41	GLY	0	-0.013	0.012	29.200	-0.031	-0.031	0.000	0.000	0.000	0.000
40	A	42	LYS	1	0.830	0.896	27.963	-10.355	-10.355	0.000	0.000	0.000	0.000
41	A	43	ASN	0	-0.084	-0.053	32.197	-0.228	-0.228	0.000	0.000	0.000	0.000
42	A	44	GLY	0	0.023	0.029	29.796	-0.088	-0.088	0.000	0.000	0.000	0.000
43	A	45	LEU	0	0.010	0.020	30.506	0.066	0.066	0.000	0.000	0.000	0.000
44	A	46	ALA	0	0.018	0.014	27.542	0.406	0.406	0.000	0.000	0.000	0.000
45	A	47	CYS	0	-0.060	-0.018	29.491	-0.509	-0.509	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.024	0.007	28.099	0.408	0.408	0.000	0.000	0.000	0.000
47	A	49	ALA	0	-0.020	-0.011	31.524	-0.364	-0.364	0.000	0.000	0.000	0.000
48	A	50	CYS	0	-0.007	0.004	32.913	0.332	0.332	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.134	0.082	35.214	-0.237	-0.237	0.000	0.000	0.000	0.000
50	A	52	PRO	0	0.004	0.020	38.416	0.062	0.062	0.000	0.000	0.000	0.000
51	A	53	GLN	0	-0.026	-0.009	37.201	-0.275	-0.275	0.000	0.000	0.000	0.000
52	A	54	LEU	0	-0.003	-0.009	35.348	0.245	0.245	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.733	-0.816	34.017	8.119	8.119	0.000	0.000	0.000	0.000
54	A	56	VAL	0	-0.012	-0.020	33.633	0.250	0.250	0.000	0.000	0.000	0.000
55	A	57	VAL	0	0.021	0.012	29.653	-0.237	-0.237	0.000	0.000	0.000	0.000
56	A	58	ASN	0	-0.002	-0.010	30.460	0.387	0.387	0.000	0.000	0.000	0.000
57	A	59	SER	0	-0.034	-0.033	26.418	0.317	0.317	0.000	0.000	0.000	0.000
58	A	60	LEU	0	-0.001	-0.016	25.135	0.510	0.510	0.000	0.000	0.000	0.000
59	A	61	THR	0	-0.070	-0.073	26.524	0.251	0.251	0.000	0.000	0.000	0.000
60	A	62	GLY	0	0.061	0.047	28.582	0.001	0.001	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.854	-0.902	29.603	8.854	8.854	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.857	0.893	33.328	-8.021	-8.021	0.000	0.000	0.000	0.000
63	A	65	LEU	0	-0.030	-0.012	34.208	-0.217	-0.217	0.000	0.000	0.000	0.000
64	A	66	SER	0	-0.021	-0.024	37.142	-0.328	-0.328	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.036	0.001	37.658	0.227	0.227	0.000	0.000	0.000	0.000
66	A	68	TYR	0	-0.073	-0.062	39.891	-0.284	-0.284	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.853	0.926	39.953	-7.485	-7.485	0.000	0.000	0.000	0.000
68	A	70	PHE	0	-0.009	-0.007	40.035	-0.168	-0.168	0.000	0.000	0.000	0.000
69	A	71	SER	0	-0.018	-0.017	44.414	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	72	GLY	0	0.044	0.022	47.847	-0.021	-0.021	0.000	0.000	0.000	0.000
71	A	73	VAL	0	-0.032	-0.020	48.370	-0.137	-0.137	0.000	0.000	0.000	0.000
72	A	74	ASN	0	-0.087	-0.055	50.719	-0.039	-0.039	0.000	0.000	0.000	0.000
73	A	75	GLU	-1	-0.959	-0.974	51.980	5.727	5.727	0.000	0.000	0.000	0.000
74	A	76	GLN	0	-0.062	-0.033	47.602	0.014	0.014	0.000	0.000	0.000	0.000
75	A	77	PRO	0	-0.021	-0.007	43.726	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	78	PRO	0	0.011	0.027	43.548	0.068	0.068	0.000	0.000	0.000	0.000
77	A	79	VAL	0	-0.011	-0.016	37.481	0.143	0.143	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.009	-0.009	36.141	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	81	LEU	0	-0.032	0.006	34.381	0.332	0.332	0.000	0.000	0.000	0.000
80	A	82	ALA	0	-0.016	-0.006	34.237	0.316	0.316	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.024	0.003	33.140	-0.285	-0.285	0.000	0.000	0.000	0.000
82	A	84	LYS	1	0.814	0.887	31.145	-9.374	-9.374	0.000	0.000	0.000	0.000
83	A	85	GLU	-1	-0.744	-0.857	32.406	9.178	9.178	0.000	0.000	0.000	0.000
84	A	86	PHE	0	-0.011	-0.009	35.127	-0.055	-0.055	0.000	0.000	0.000	0.000
85	A	87	SER	0	0.038	0.011	38.578	-0.030	-0.030	0.000	0.000	0.000	0.000
86	A	88	TRP	0	0.027	0.016	40.615	0.051	0.051	0.000	0.000	0.000	0.000
87	A	89	HIS	0	-0.023	-0.024	44.154	0.018	0.018	0.000	0.000	0.000	0.000
88	A	90	LYS	1	0.846	0.912	45.577	-6.591	-6.591	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.911	0.966	44.562	-6.567	-6.567	0.000	0.000	0.000	0.000
90	A	92	THR	0	0.029	0.003	38.223	0.047	0.047	0.000	0.000	0.000	0.000
91	A	93	GLY	0	0.027	0.015	39.735	-0.160	-0.160	0.000	0.000	0.000	0.000
92	A	94	LEU	0	-0.015	0.003	35.351	0.254	0.254	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.000	0.009	38.294	-0.243	-0.243	0.000	0.000	0.000	0.000
94	A	96	ILE	0	0.007	-0.011	37.559	0.300	0.300	0.000	0.000	0.000	0.000
95	A	97	GLY	0	0.002	0.001	38.461	-0.238	-0.238	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.011	-0.007	39.187	0.221	0.221	0.000	0.000	0.000	0.000
97	A	99	GLU	-1	-0.881	-0.944	38.322	8.185	8.185	0.000	0.000	0.000	0.000
98	A	100	GLU	-1	-0.868	-0.965	41.806	6.872	6.872	0.000	0.000	0.000	0.000
99	A	101	ALA	0	0.006	0.003	45.349	0.053	0.053	0.000	0.000	0.000	0.000
100	A	102	ASP	-1	-0.873	-0.916	47.438	6.209	6.209	0.000	0.000	0.000	0.000
101	A	103	GLY	0	-0.019	-0.028	46.351	-0.005	-0.005	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.019	-0.003	43.143	0.305	0.305	0.000	0.000	0.000	0.000
103	A	105	VAL	0	0.032	0.024	44.543	-0.178	-0.178	0.000	0.000	0.000	0.000
104	A	106	LEU	0	-0.047	-0.003	41.649	0.226	0.226	0.000	0.000	0.000	0.000
105	A	107	CYS	0	-0.004	0.001	43.023	-0.256	-0.256	0.000	0.000	0.000	0.000
106	A	108	LEU	0	-0.019	-0.004	42.600	0.217	0.217	0.000	0.000	0.000	0.000
107	A	109	TYR	0	0.022	0.004	39.906	-0.202	-0.202	0.000	0.000	0.000	0.000
108	A	110	ASP	-1	-0.811	-0.908	41.948	7.098	7.098	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.004	-0.021	37.323	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	112	GLY	0	-0.035	-0.003	41.708	0.032	0.032	0.000	0.000	0.000	0.000
111	A	113	ILE	0	-0.068	-0.041	44.632	-0.133	-0.133	0.000	0.000	0.000	0.000
112	A	114	SER	0	-0.019	0.000	42.209	-0.108	-0.108	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.900	0.949	44.196	-6.748	-6.748	0.000	0.000	0.000	0.000
114	A	116	VAL	0	0.004	0.019	44.725	0.116	0.116	0.000	0.000	0.000	0.000
115	A	117	VAL	0	-0.060	-0.024	46.662	-0.137	-0.137	0.000	0.000	0.000	0.000
116	A	118	LYS	1	0.835	0.912	47.850	-6.234	-6.234	0.000	0.000	0.000	0.000
117	A	119	ALA	0	0.000	0.000	47.326	0.201	0.201	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.012	-0.002	47.245	-0.149	-0.149	0.000	0.000	0.000	0.000
119	A	121	VAL	0	0.070	0.034	47.867	0.190	0.190	0.000	0.000	0.000	0.000
120	A	122	LEU	0	-0.039	-0.021	43.642	0.001	0.001	0.000	0.000	0.000	0.000
121	A	123	PRO	0	-0.032	-0.008	47.750	-0.020	-0.020	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.010	-0.006	45.711	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	125	ARG	1	0.854	0.926	41.692	-7.334	-7.334	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.004	-0.014	38.891	0.107	0.107	0.000	0.000	0.000	0.000
125	A	127	THR	0	-0.022	-0.030	35.636	0.038	0.038	0.000	0.000	0.000	0.000
126	A	128	ALA	0	-0.010	0.000	34.136	0.322	0.322	0.000	0.000	0.000	0.000
127	A	129	ILE	0	0.017	0.002	35.558	-0.306	-0.306	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.757	-0.851	33.277	9.876	9.876	0.000	0.000	0.000	0.000
129	A	131	PRO	0	-0.015	0.014	35.883	-0.305	-0.305	0.000	0.000	0.000	0.000
130	A	132	ILE	0	-0.026	-0.016	37.844	0.148	0.148	0.000	0.000	0.000	0.000
131	A	133	ILE	0	-0.050	-0.032	40.232	0.018	0.018	0.000	0.000	0.000	0.000
132	A	134	ASN	0	0.037	0.016	41.391	-0.133	-0.133	0.000	0.000	0.000	0.000
133	A	135	HIS	0	0.008	0.010	43.390	-0.205	-0.205	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.064	0.033	46.894	0.075	0.075	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.043	0.034	49.675	-0.053	-0.053	0.000	0.000	0.000	0.000
136	A	138	ALA	0	-0.046	-0.026	51.597	0.102	0.102	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.008	-0.009	48.462	-0.078	-0.078	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.042	-0.002	47.901	0.028	0.028	0.000	0.000	0.000	0.000
139	A	141	SER	0	-0.036	-0.032	44.747	0.034	0.034	0.000	0.000	0.000	0.000
140	A	142	THR	0	0.089	0.053	44.805	0.120	0.120	0.000	0.000	0.000	0.000
141	A	143	GLN	0	-0.054	-0.028	47.037	0.043	0.043	0.000	0.000	0.000	0.000
142	A	144	HIS	0	0.022	0.024	41.383	-0.248	-0.248	0.000	0.000	0.000	0.000
143	A	145	LEU	0	0.056	0.043	42.823	0.061	0.061	0.000	0.000	0.000	0.000
144	A	146	HIS	0	0.070	0.034	46.027	-0.153	-0.153	0.000	0.000	0.000	0.000
145	A	147	PRO	0	-0.044	-0.039	48.758	-0.014	-0.014	0.000	0.000	0.000	0.000
146	A	148	SER	0	-0.011	-0.026	51.915	-0.061	-0.061	0.000	0.000	0.000	0.000
147	A	149	LEU	0	0.048	0.016	45.564	-0.035	-0.035	0.000	0.000	0.000	0.000
148	A	150	ARG	1	0.820	0.920	49.166	-6.257	-6.257	0.000	0.000	0.000	0.000
149	A	151	TRP	0	-0.034	-0.018	50.804	-0.088	-0.088	0.000	0.000	0.000	0.000
150	A	152	LEU	0	-0.028	0.007	48.749	-0.093	-0.093	0.000	0.000	0.000	0.000
151	A	153	PHE	0	-0.052	-0.041	49.741	0.010	0.010	0.000	0.000	0.000	0.000
152	A	154	GLY	0	0.002	0.025	45.533	0.013	0.013	0.000	0.000	0.000	0.000
153	A	155	VAL	0	-0.019	-0.018	44.146	-0.121	-0.121	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.035	0.024	41.248	0.205	0.205	0.000	0.000	0.000	0.000
155	A	157	ALA	0	-0.004	0.002	39.206	-0.189	-0.189	0.000	0.000	0.000	0.000
156	A	158	VAL	0	0.012	0.000	39.771	0.194	0.194	0.000	0.000	0.000	0.000
157	A	159	VAL	0	-0.025	-0.005	36.870	-0.151	-0.151	0.000	0.000	0.000	0.000
158	A	160	THR	0	0.036	-0.004	39.998	0.081	0.081	0.000	0.000	0.000	0.000
159	A	161	ASP	-1	-0.729	-0.861	39.249	7.721	7.721	0.000	0.000	0.000	0.000
160	A	162	VAL	0	-0.017	-0.003	40.295	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	163	GLY	0	0.038	0.023	40.807	-0.128	-0.128	0.000	0.000	0.000	0.000
162	A	164	GLN	0	-0.043	-0.011	41.861	0.053	0.053	0.000	0.000	0.000	0.000
163	A	165	ILE	0	0.017	-0.001	40.681	0.186	0.186	0.000	0.000	0.000	0.000
164	A	166	LEU	0	-0.006	0.002	43.106	-0.212	-0.212	0.000	0.000	0.000	0.000
165	A	167	LEU	0	0.005	-0.003	42.717	0.168	0.168	0.000	0.000	0.000	0.000
166	A	168	ILE	0	0.038	0.017	44.977	-0.197	-0.197	0.000	0.000	0.000	0.000
167	A	169	ASP	-1	-0.705	-0.844	46.297	6.364	6.364	0.000	0.000	0.000	0.000
168	A	170	LEU	0	0.009	0.006	43.315	-0.025	-0.025	0.000	0.000	0.000	0.000
169	A	171	CYS	0	-0.040	-0.021	47.987	-0.053	-0.053	0.000	0.000	0.000	0.000
170	A	172	LEU	0	0.021	0.006	45.734	-0.073	-0.073	0.000	0.000	0.000	0.000
171	A	173	ASP	-1	-0.806	-0.870	50.407	5.883	5.883	0.000	0.000	0.000	0.000
172	A	174	ASP	-1	-0.747	-0.853	53.780	5.613	5.613	0.000	0.000	0.000	0.000
173	A	175	LEU	0	-0.096	-0.046	52.717	0.101	0.101	0.000	0.000	0.000	0.000
174	A	176	SER	0	-0.105	-0.059	55.236	-0.059	-0.059	0.000	0.000	0.000	0.000
175	A	177	CYS	0	-0.006	0.001	54.949	-0.028	-0.028	0.000	0.000	0.000	0.000
176	A	178	SER	0	-0.016	-0.012	52.832	0.151	0.151	0.000	0.000	0.000	0.000
177	A	179	GLN	0	-0.048	-0.032	51.456	-0.015	-0.015	0.000	0.000	0.000	0.000
178	A	180	ASN	0	-0.011	-0.034	49.720	0.228	0.228	0.000	0.000	0.000	0.000
179	A	181	GLU	-1	-0.699	-0.856	46.673	6.775	6.775	0.000	0.000	0.000	0.000
180	A	182	VAL	0	-0.028	-0.008	48.785	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	183	GLU	-1	-0.905	-0.936	51.921	5.741	5.741	0.000	0.000	0.000	0.000
182	A	184	ALA	0	-0.033	0.002	50.102	-0.053	-0.053	0.000	0.000	0.000	0.000
183	A	185	SER	0	0.023	0.027	51.987	-0.131	-0.131	0.000	0.000	0.000	0.000
184	A	186	ASP	-1	-0.785	-0.876	52.531	5.865	5.865	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.030	-0.019	48.493	0.022	0.022	0.000	0.000	0.000	0.000
186	A	188	GLU	-1	-0.806	-0.872	53.204	5.397	5.397	0.000	0.000	0.000	0.000
187	A	189	VAL	0	-0.024	-0.021	50.805	0.083	0.083	0.000	0.000	0.000	0.000
188	A	190	ILE	0	-0.022	-0.008	53.236	-0.112	-0.112	0.000	0.000	0.000	0.000
189	A	191	THR	0	0.001	-0.005	51.772	0.160	0.160	0.000	0.000	0.000	0.000
190	A	192	GLY	0	-0.025	-0.009	50.998	-0.116	-0.116	0.000	0.000	0.000	0.000
191	A	193	ILE	0	-0.021	-0.018	48.199	0.069	0.069	0.000	0.000	0.000	0.000
192	A	194	PRO	0	0.000	0.027	52.225	-0.074	-0.074	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.017	0.006	55.503	0.062	0.062	0.000	0.000	0.000	0.000
194	A	196	GLU	-1	-0.909	-0.980	58.193	5.021	5.021	0.000	0.000	0.000	0.000
195	A	197	VAL	0	0.008	0.017	54.340	-0.043	-0.043	0.000	0.000	0.000	0.000
196	A	198	PRO	0	-0.013	-0.003	57.635	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	199	HIS	0	0.025	0.015	59.849	0.000	0.000	0.000	0.000	0.000	0.000
198	A	200	ILE	0	-0.038	-0.008	57.679	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	201	ARG	1	0.755	0.829	52.823	-5.911	-5.911	0.000	0.000	0.000	0.000
200	A	202	GLU	-1	-0.819	-0.881	58.136	5.082	5.082	0.000	0.000	0.000	0.000
201	A	203	ARG	1	0.691	0.820	60.639	-5.301	-5.301	0.000	0.000	0.000	0.000
202	A	204	VAL	0	-0.019	-0.012	56.238	-0.019	-0.019	0.000	0.000	0.000	0.000
203	A	205	MET	0	0.029	0.013	55.776	0.026	0.026	0.000	0.000	0.000	0.000
204	A	206	ARG	1	0.814	0.893	58.872	-5.002	-5.002	0.000	0.000	0.000	0.000
205	A	207	GLU	-1	-0.920	-0.948	61.630	5.024	5.024	0.000	0.000	0.000	0.000
206	A	208	GLY	0	-0.002	0.010	59.219	0.015	0.015	0.000	0.000	0.000	0.000
207	A	209	ARG	1	0.780	0.873	56.101	-5.495	-5.495	0.000	0.000	0.000	0.000
208	A	210	HIS	0	0.012	-0.005	50.238	-0.080	-0.080	0.000	0.000	0.000	0.000
209	A	211	LEU	0	-0.030	-0.020	53.019	-0.039	-0.039	0.000	0.000	0.000	0.000
210	A	212	CYS	0	-0.049	-0.026	48.130	0.165	0.165	0.000	0.000	0.000	0.000
211	A	213	PHE	0	-0.021	-0.013	48.785	-0.153	-0.153	0.000	0.000	0.000	0.000
212	A	214	GLN	0	0.074	0.038	47.328	0.256	0.256	0.000	0.000	0.000	0.000
213	A	215	LEU	0	-0.010	-0.009	43.261	-0.158	-0.158	0.000	0.000	0.000	0.000
214	A	216	VAL	0	-0.018	-0.020	47.152	0.010	0.010	0.000	0.000	0.000	0.000
215	A	217	SER	0	0.017	0.008	43.381	0.126	0.126	0.000	0.000	0.000	0.000
216	A	218	PRO	0	-0.053	-0.028	43.864	-0.123	-0.123	0.000	0.000	0.000	0.000
217	A	219	LEU	0	0.000	0.010	44.227	0.103	0.103	0.000	0.000	0.000	0.000
218	A	220	GLY	0	-0.030	-0.019	44.091	-0.089	-0.089	0.000	0.000	0.000	0.000
219	A	221	VAL	0	-0.049	-0.018	37.687	0.063	0.063	0.000	0.000	0.000	0.000
220	A	222	ALA	0	0.034	0.040	36.845	-0.045	-0.045	0.000	0.000	0.000	0.000
221	A	223	ILE	0	-0.022	0.000	35.797	0.237	0.237	0.000	0.000	0.000	0.000
222	A	224	SER	0	0.009	-0.013	31.057	-0.177	-0.177	0.000	0.000	0.000	0.000
223	A	225	THR	0	-0.006	0.003	29.156	0.469	0.469	0.000	0.000	0.000	0.000
224	A	226	LEU	0	-0.026	-0.009	31.786	-0.304	-0.304	0.000	0.000	0.000	0.000
225	A	227	SER	0	-0.044	-0.028	30.911	0.266	0.266	0.000	0.000	0.000	0.000
226	A	228	TYR	0	-0.048	-0.045	32.942	-0.196	-0.196	0.000	0.000	0.000	0.000
227	A	229	ILE	0	0.036	0.029	30.240	0.144	0.144	0.000	0.000	0.000	0.000
228	A	230	ASN	0	-0.019	-0.019	33.349	-0.036	-0.036	0.000	0.000	0.000	0.000
229	A	231	ARG	1	0.827	0.890	31.675	-9.676	-9.676	0.000	0.000	0.000	0.000
230	A	232	THR	0	0.034	0.003	33.302	-0.105	-0.105	0.000	0.000	0.000	0.000
231	A	233	ASN	0	-0.015	0.001	36.091	-0.173	-0.173	0.000	0.000	0.000	0.000
232	A	234	GLN	0	0.020	0.019	35.062	0.012	0.012	0.000	0.000	0.000	0.000
233	A	235	LEU	0	-0.003	-0.009	35.733	0.206	0.206	0.000	0.000	0.000	0.000
234	A	236	ALA	0	0.014	0.008	32.386	-0.141	-0.141	0.000	0.000	0.000	0.000
235	A	237	VAL	0	-0.018	-0.021	34.423	0.006	0.006	0.000	0.000	0.000	0.000
236	A	238	GLY	0	0.032	0.015	32.023	-0.006	-0.006	0.000	0.000	0.000	0.000
237	A	239	PHE	0	-0.025	-0.012	33.098	-0.178	-0.178	0.000	0.000	0.000	0.000
238	A	240	SER	0	0.051	0.009	32.488	0.278	0.278	0.000	0.000	0.000	0.000
239	A	241	ASP	-1	-0.798	-0.911	32.824	9.014	9.014	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.074	0.043	30.801	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	243	TYR	0	-0.097	-0.045	31.670	0.078	0.078	0.000	0.000	0.000	0.000
242	A	244	LEU	0	0.035	0.016	29.897	0.103	0.103	0.000	0.000	0.000	0.000
243	A	245	ALA	0	-0.052	-0.032	33.585	-0.220	-0.220	0.000	0.000	0.000	0.000
244	A	246	LEU	0	0.016	0.019	32.994	0.163	0.163	0.000	0.000	0.000	0.000
245	A	247	TRP	0	0.011	-0.014	37.016	-0.369	-0.369	0.000	0.000	0.000	0.000
246	A	248	ASN	0	0.011	0.013	39.953	-0.019	-0.019	0.000	0.000	0.000	0.000
247	A	249	MET	0	0.032	0.010	40.416	-0.240	-0.240	0.000	0.000	0.000	0.000
248	A	250	LYS	1	0.828	0.907	42.994	-6.790	-6.790	0.000	0.000	0.000	0.000
249	A	251	SER	0	-0.036	-0.034	45.023	-0.199	-0.199	0.000	0.000	0.000	0.000
250	A	252	MET	0	-0.039	-0.006	44.722	-0.157	-0.157	0.000	0.000	0.000	0.000
251	A	253	LYS	1	0.888	0.946	44.943	-6.607	-6.607	0.000	0.000	0.000	0.000
252	A	254	ARG	1	0.939	0.983	40.479	-7.613	-7.613	0.000	0.000	0.000	0.000
253	A	255	GLU	-1	-0.842	-0.900	39.449	7.858	7.858	0.000	0.000	0.000	0.000
254	A	256	TYR	0	0.035	0.006	33.103	-0.022	-0.022	0.000	0.000	0.000	0.000
255	A	257	TYR	0	-0.028	-0.037	37.345	-0.146	-0.146	0.000	0.000	0.000	0.000
256	A	258	THR	0	-0.020	0.019	33.971	-0.054	-0.054	0.000	0.000	0.000	0.000
257	A	259	GLN	0	-0.048	-0.024	32.143	0.016	0.016	0.000	0.000	0.000	0.000
258	A	260	LEU	0	0.014	0.020	27.369	-0.027	-0.027	0.000	0.000	0.000	0.000
259	A	261	GLU	-1	-0.897	-0.960	26.881	11.486	11.486	0.000	0.000	0.000	0.000
260	A	262	GLY	0	-0.022	-0.002	26.113	0.219	0.219	0.000	0.000	0.000	0.000
261	A	263	GLY	0	-0.028	-0.001	26.723	-0.094	-0.094	0.000	0.000	0.000	0.000
262	A	264	ARG	1	0.782	0.869	30.401	-8.961	-8.961	0.000	0.000	0.000	0.000
263	A	265	VAL	0	0.034	0.022	25.938	-0.118	-0.118	0.000	0.000	0.000	0.000
264	A	266	PRO	0	0.035	0.023	28.717	-0.058	-0.058	0.000	0.000	0.000	0.000
265	A	267	VAL	0	-0.039	-0.006	27.676	0.494	0.494	0.000	0.000	0.000	0.000
266	A	268	HIS	0	-0.007	0.013	24.814	-0.304	-0.304	0.000	0.000	0.000	0.000
267	A	269	ALA	0	0.009	0.001	23.823	0.019	0.019	0.000	0.000	0.000	0.000
268	A	270	VAL	0	-0.028	-0.025	25.918	-0.054	-0.054	0.000	0.000	0.000	0.000
269	A	271	ALA	0	-0.006	-0.001	23.070	0.021	0.021	0.000	0.000	0.000	0.000
270	A	272	PHE	0	0.036	0.010	25.112	0.110	0.110	0.000	0.000	0.000	0.000
271	A	273	GLN	0	0.030	0.040	20.583	0.924	0.924	0.000	0.000	0.000	0.000
272	A	274	GLU	-1	-0.772	-0.855	25.634	9.345	9.345	0.000	0.000	0.000	0.000
273	A	275	PRO	0	0.013	0.015	25.635	0.348	0.348	0.000	0.000	0.000	0.000
274	A	276	GLU	-1	-0.913	-0.972	26.054	11.031	11.031	0.000	0.000	0.000	0.000
275	A	277	ASN	0	-0.074	-0.037	27.860	-0.644	-0.644	0.000	0.000	0.000	0.000
276	A	278	ASP	-1	-0.681	-0.811	29.074	10.363	10.363	0.000	0.000	0.000	0.000
277	A	279	PRO	0	-0.059	-0.019	31.517	-0.293	-0.293	0.000	0.000	0.000	0.000
278	A	280	ARG	1	0.808	0.883	34.242	-8.855	-8.855	0.000	0.000	0.000	0.000
279	A	281	ASN	0	0.000	0.012	34.353	0.005	0.005	0.000	0.000	0.000	0.000
280	A	282	CYS	0	-0.030	-0.028	30.280	-0.104	-0.104	0.000	0.000	0.000	0.000
281	A	283	CYS	0	-0.087	-0.021	29.283	0.096	0.096	0.000	0.000	0.000	0.000
282	A	284	TYR	0	0.028	-0.010	25.568	0.023	0.023	0.000	0.000	0.000	0.000
283	A	285	LEU	0	-0.024	-0.010	27.080	-0.149	-0.149	0.000	0.000	0.000	0.000
284	A	286	TRP	0	0.024	0.019	18.446	0.056	0.056	0.000	0.000	0.000	0.000
285	A	287	ALA	0	-0.013	-0.007	24.356	-0.469	-0.469	0.000	0.000	0.000	0.000
286	A	288	VAL	0	-0.006	-0.005	21.410	0.565	0.565	0.000	0.000	0.000	0.000
287	A	289	GLN	0	-0.038	-0.022	23.515	-0.413	-0.413	0.000	0.000	0.000	0.000
288	A	290	SER	0	0.010	-0.023	22.676	0.825	0.825	0.000	0.000	0.000	0.000
289	A	291	THR	0	0.025	-0.015	23.942	-0.432	-0.432	0.000	0.000	0.000	0.000
290	A	292	GLN	0	-0.013	0.017	22.289	0.276	0.276	0.000	0.000	0.000	0.000
291	A	293	ASP	-1	-0.900	-0.943	24.228	11.589	11.589	0.000	0.000	0.000	0.000
292	A	294	SER	0	-0.124	-0.094	27.358	-0.419	-0.419	0.000	0.000	0.000	0.000
293	A	295	GLU	-1	-0.880	-0.904	26.155	10.726	10.726	0.000	0.000	0.000	0.000
294	A	296	GLY	0	-0.043	-0.016	22.699	0.347	0.347	0.000	0.000	0.000	0.000
295	A	297	ASP	-1	-0.849	-0.912	20.943	13.748	13.748	0.000	0.000	0.000	0.000
296	A	298	VAL	0	-0.026	-0.012	21.125	0.562	0.562	0.000	0.000	0.000	0.000
297	A	299	LEU	0	-0.037	-0.015	17.074	-0.254	-0.254	0.000	0.000	0.000	0.000
298	A	300	SER	0	0.062	0.043	18.907	0.691	0.691	0.000	0.000	0.000	0.000
299	A	301	LEU	0	-0.024	-0.007	16.417	-0.804	-0.804	0.000	0.000	0.000	0.000
300	A	302	HIS	1	0.819	0.882	20.648	-13.233	-13.233	0.000	0.000	0.000	0.000
301	A	303	LEU	0	0.000	0.016	21.476	-0.466	-0.466	0.000	0.000	0.000	0.000
302	A	304	LEU	0	0.018	0.004	23.841	-0.295	-0.295	0.000	0.000	0.000	0.000
303	A	305	GLN	0	0.023	0.003	27.563	-0.150	-0.150	0.000	0.000	0.000	0.000
304	A	306	LEU	0	-0.010	-0.018	29.051	-0.329	-0.329	0.000	0.000	0.000	0.000
305	A	307	ALA	0	0.024	0.033	32.326	0.057	0.057	0.000	0.000	0.000	0.000
306	A	308	PHE	0	-0.005	-0.021	33.791	-0.207	-0.207	0.000	0.000	0.000	0.000
307	A	309	GLY	0	0.032	0.022	37.901	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	310	ASP	-1	-0.920	-0.953	40.729	7.269	7.269	0.000	0.000	0.000	0.000
309	A	311	ARG	1	0.815	0.898	33.340	-8.862	-8.862	0.000	0.000	0.000	0.000
310	A	312	LYS	1	0.847	0.912	39.690	-7.078	-7.078	0.000	0.000	0.000	0.000
311	A	313	CYS	0	-0.004	0.001	41.237	0.181	0.181	0.000	0.000	0.000	0.000
312	A	314	LEU	0	-0.020	-0.007	41.100	-0.247	-0.247	0.000	0.000	0.000	0.000
313	A	315	ALA	0	0.013	-0.003	44.152	0.015	0.015	0.000	0.000	0.000	0.000
314	A	316	SER	0	-0.050	-0.032	42.541	-0.056	-0.056	0.000	0.000	0.000	0.000
315	A	317	GLY	0	0.003	0.002	42.127	0.093	0.093	0.000	0.000	0.000	0.000
316	A	318	GLN	0	-0.003	0.018	35.545	0.269	0.269	0.000	0.000	0.000	0.000
317	A	319	ILE	0	0.013	0.002	36.095	-0.220	-0.220	0.000	0.000	0.000	0.000
318	A	320	LEU	0	-0.044	-0.020	37.093	0.160	0.160	0.000	0.000	0.000	0.000
319	A	321	TYR	0	-0.053	-0.045	32.183	-0.159	-0.159	0.000	0.000	0.000	0.000
320	A	322	GLU	-1	-0.844	-0.910	37.509	7.073	7.073	0.000	0.000	0.000	0.000
321	A	323	GLY	0	0.004	-0.005	40.676	-0.026	-0.026	0.000	0.000	0.000	0.000
322	A	324	LEU	0	-0.018	0.003	35.291	0.047	0.047	0.000	0.000	0.000	0.000
323	A	325	GLU	-1	-0.893	-0.932	38.295	7.966	7.966	0.000	0.000	0.000	0.000
324	A	326	TYR	0	-0.068	-0.054	32.398	-0.291	-0.291	0.000	0.000	0.000	0.000
325	A	327	CYS	0	-0.004	-0.009	32.549	0.184	0.184	0.000	0.000	0.000	0.000
326	A	328	GLU	-1	-0.903	-0.930	30.551	9.947	9.947	0.000	0.000	0.000	0.000
327	A	329	GLU	-1	-0.743	-0.836	25.313	12.839	12.839	0.000	0.000	0.000	0.000
328	A	330	ARG	1	0.851	0.902	26.005	-11.383	-11.383	0.000	0.000	0.000	0.000
329	A	331	TYR	0	-0.024	-0.005	15.729	0.571	0.571	0.000	0.000	0.000	0.000
330	A	332	THR	0	-0.012	-0.008	21.488	-0.212	-0.212	0.000	0.000	0.000	0.000
331	A	333	LEU	0	-0.050	-0.028	14.018	0.687	0.687	0.000	0.000	0.000	0.000
332	A	334	ASP	-1	-0.817	-0.880	18.162	15.368	15.368	0.000	0.000	0.000	0.000
333	A	335	LEU	0	-0.088	-0.049	13.443	1.403	1.403	0.000	0.000	0.000	0.000
334	A	336	ALA	0	-0.047	-0.024	14.837	1.079	1.079	0.000	0.000	0.000	0.000
335	A	337	GLY	0	-0.015	-0.023	17.527	-0.951	-0.951	0.000	0.000	0.000	0.000
336	A	346	THR	0	0.056	0.024	20.547	-0.094	-0.094	0.000	0.000	0.000	0.000
337	A	347	SER	0	-0.082	-0.070	17.137	1.230	1.230	0.000	0.000	0.000	0.000
338	A	348	ASN	0	0.019	0.034	18.711	-1.052	-1.052	0.000	0.000	0.000	0.000
339	A	349	THR	0	-0.019	-0.015	16.303	1.313	1.313	0.000	0.000	0.000	0.000
340	A	350	LYS	1	0.923	0.977	18.041	-15.899	-15.899	0.000	0.000	0.000	0.000
341	A	351	LEU	0	0.014	0.004	18.068	1.159	1.159	0.000	0.000	0.000	0.000
342	A	352	LEU	0	-0.042	-0.021	16.454	-0.717	-0.717	0.000	0.000	0.000	0.000
343	A	353	GLY	0	0.040	-0.002	18.930	-1.028	-1.028	0.000	0.000	0.000	0.000
344	A	354	CYS	0	-0.026	-0.009	18.837	0.924	0.924	0.000	0.000	0.000	0.000
345	A	355	GLN	0	-0.001	0.007	19.686	-0.363	-0.363	0.000	0.000	0.000	0.000
346	A	356	SER	0	0.027	-0.015	19.874	0.855	0.855	0.000	0.000	0.000	0.000
347	A	357	ILE	0	-0.058	-0.023	18.949	-0.426	-0.426	0.000	0.000	0.000	0.000
348	A	358	GLU	-1	-0.803	-0.873	21.980	12.012	12.012	0.000	0.000	0.000	0.000
349	A	359	ARG	1	0.756	0.879	21.003	-13.310	-13.310	0.000	0.000	0.000	0.000
350	A	360	PHE	0	0.011	0.016	26.219	0.079	0.079	0.000	0.000	0.000	0.000
351	A	361	PRO	0	-0.020	0.005	29.291	-0.282	-0.282	0.000	0.000	0.000	0.000
352	A	374	LEU	0	-0.030	-0.031	34.234	-0.077	-0.077	0.000	0.000	0.000	0.000
353	A	375	SER	0	0.006	0.002	29.769	-0.101	-0.101	0.000	0.000	0.000	0.000
354	A	376	PRO	0	-0.036	-0.006	26.091	-0.223	-0.223	0.000	0.000	0.000	0.000
355	A	377	ASP	-1	-0.774	-0.887	25.085	11.860	11.860	0.000	0.000	0.000	0.000
356	A	378	THR	0	-0.083	-0.054	20.279	0.751	0.751	0.000	0.000	0.000	0.000
357	A	379	SER	0	-0.011	-0.033	21.870	-0.172	-0.172	0.000	0.000	0.000	0.000
358	A	380	VAL	0	-0.006	-0.017	17.183	0.462	0.462	0.000	0.000	0.000	0.000
359	A	381	SER	0	-0.021	-0.025	17.797	-0.504	-0.504	0.000	0.000	0.000	0.000
360	A	382	VAL	0	-0.012	0.006	14.689	1.142	1.142	0.000	0.000	0.000	0.000
361	A	383	PHE	0	0.026	0.005	14.921	-1.183	-1.183	0.000	0.000	0.000	0.000
362	A	384	THR	0	0.024	0.003	14.078	1.967	1.967	0.000	0.000	0.000	0.000
363	A	385	TRP	0	0.012	0.009	10.987	-1.297	-1.297	0.000	0.000	0.000	0.000
364	A	386	GLN	0	0.005	-0.007	13.902	1.191	1.191	0.000	0.000	0.000	0.000
365	A	387	VAL	0	0.038	0.015	12.742	-0.940	-0.940	0.000	0.000	0.000	0.000
366	A	388	ASN	0	0.019	0.013	14.236	1.001	1.001	0.000	0.000	0.000	0.000
367	A	389	ILE	0	0.034	0.025	12.844	-0.480	-0.480	0.000	0.000	0.000	0.000
368	A	390	TYR	0	0.001	-0.005	17.074	-0.595	-0.595	0.000	0.000	0.000	0.000
369	A	391	GLY	0	0.003	-0.004	20.419	0.115	0.115	0.000	0.000	0.000	0.000
370	A	392	GLN	0	-0.055	-0.022	12.817	-0.193	-0.193	0.000	0.000	0.000	0.000
371	A	393	GLY	0	-0.020	-0.014	18.406	0.084	0.084	0.000	0.000	0.000	0.000
372	A	394	LYS	1	0.864	0.918	15.091	-17.487	-17.487	0.000	0.000	0.000	0.000
373	A	395	PRO	0	-0.010	0.013	14.693	0.626	0.626	0.000	0.000	0.000	0.000
374	A	396	SER	0	0.005	-0.009	9.262	0.699	0.699	0.000	0.000	0.000	0.000
375	A	397	VAL	0	-0.046	-0.038	10.780	-2.116	-2.116	0.000	0.000	0.000	0.000
376	A	398	TYR	0	-0.014	-0.002	6.069	3.654	3.654	0.000	0.000	0.000	0.000
377	A	399	LEU	0	0.011	0.009	9.860	-2.721	-2.721	0.000	0.000	0.000	0.000
378	A	400	GLY	0	0.018	0.005	9.781	2.512	2.512	0.000	0.000	0.000	0.000
379	A	401	LEU	0	-0.035	-0.012	11.106	-2.121	-2.121	0.000	0.000	0.000	0.000
380	A	402	PHE	0	0.036	0.022	12.578	1.244	1.244	0.000	0.000	0.000	0.000
381	A	403	ASP	-1	-0.816	-0.924	15.267	15.361	15.361	0.000	0.000	0.000	0.000
382	A	404	ILE	0	0.016	0.015	17.583	0.117	0.117	0.000	0.000	0.000	0.000
383	A	405	ASN	0	0.054	0.038	21.025	-0.561	-0.561	0.000	0.000	0.000	0.000
384	A	406	ARG	1	0.775	0.863	16.624	-16.761	-16.761	0.000	0.000	0.000	0.000
385	A	407	TRP	0	-0.013	-0.008	18.982	-0.046	-0.046	0.000	0.000	0.000	0.000
386	A	408	TYR	0	-0.005	-0.030	19.903	-0.291	-0.291	0.000	0.000	0.000	0.000
387	A	409	HIS	0	-0.032	-0.006	20.154	-0.407	-0.407	0.000	0.000	0.000	0.000
388	A	410	ALA	0	-0.067	-0.027	18.310	-0.159	-0.159	0.000	0.000	0.000	0.000
389	A	411	GLN	0	-0.111	-0.064	20.340	-0.494	-0.494	0.000	0.000	0.000	0.000
390	A	412	MET	0	-0.067	-0.013	23.068	-0.502	-0.502	0.000	0.000	0.000	0.000
391	A	413	PRO	0	-0.046	-0.004	19.018	-0.382	-0.382	0.000	0.000	0.000	0.000
392	A	414	ASP	-1	-0.743	-0.844	21.564	14.249	14.249	0.000	0.000	0.000	0.000
393	A	415	SER	0	-0.013	-0.034	19.641	0.245	0.245	0.000	0.000	0.000	0.000
394	A	416	LEU	0	-0.038	-0.009	13.238	0.139	0.139	0.000	0.000	0.000	0.000
395	A	417	ARG	1	0.859	0.912	16.792	-16.187	-16.187	0.000	0.000	0.000	0.000
396	A	418	SER	0	-0.003	-0.011	16.305	1.386	1.386	0.000	0.000	0.000	0.000
397	A	419	GLY	0	-0.007	-0.004	14.000	-0.496	-0.496	0.000	0.000	0.000	0.000
398	A	420	GLU	-1	-0.818	-0.883	12.194	23.311	23.311	0.000	0.000	0.000	0.000
399	A	421	SER	0	0.021	0.000	7.536	-0.351	-0.351	0.000	0.000	0.000	0.000
400	A	422	LEU	0	0.047	0.022	8.656	0.322	0.322	0.000	0.000	0.000	0.000
401	A	423	HIS	0	-0.046	-0.018	1.995	-31.730	-29.868	7.493	-4.375	-4.980	0.065
402	A	424	ASN	0	-0.099	-0.053	5.527	1.017	1.017	0.000	0.000	0.000	0.000
403	A	425	CYS	0	-0.012	0.015	8.232	-3.611	-3.611	0.000	0.000	0.000	0.000
404	A	426	SER	0	-0.013	-0.016	11.113	0.395	0.395	0.000	0.000	0.000	0.000
405	A	427	TYR	0	-0.012	-0.039	13.842	-1.040	-1.040	0.000	0.000	0.000	0.000
406	A	428	PHE	0	0.048	0.007	9.922	-1.036	-1.036	0.000	0.000	0.000	0.000
407	A	429	ALA	0	-0.023	0.002	8.222	1.651	1.651	0.000	0.000	0.000	0.000
408	A	430	LEU	0	0.007	0.007	5.546	-3.216	-3.216	0.000	0.000	0.000	0.000
409	A	431	TRP	0	0.028	0.013	5.141	5.619	5.631	-0.001	-0.004	-0.007	0.000
410	A	432	SER	0	-0.017	0.000	5.033	-2.728	-2.728	0.000	0.000	0.000	0.000
411	A	433	LEU	0	0.046	-0.006	6.826	-1.502	-1.502	0.000	0.000	0.000	0.000
412	A	434	ASP	-1	-0.737	-0.847	8.359	28.843	28.843	0.000	0.000	0.000	0.000
413	A	435	SER	0	-0.029	-0.012	9.301	-1.449	-1.449	0.000	0.000	0.000	0.000
414	A	436	VAL	0	0.038	0.016	11.143	-1.688	-1.688	0.000	0.000	0.000	0.000
415	A	437	VAL	0	0.026	0.042	13.235	-1.460	-1.460	0.000	0.000	0.000	0.000
416	A	438	SER	0	-0.082	-0.038	12.402	-1.366	-1.366	0.000	0.000	0.000	0.000
417	A	439	ARG	1	0.808	0.897	15.049	-15.040	-15.040	0.000	0.000	0.000	0.000
418	A	440	THR	0	0.001	-0.021	17.209	-0.929	-0.929	0.000	0.000	0.000	0.000
419	A	441	SER	0	0.003	0.013	17.721	-0.510	-0.510	0.000	0.000	0.000	0.000
420	A	442	PRO	0	-0.039	-0.026	20.113	-0.251	-0.251	0.000	0.000	0.000	0.000
421	A	443	HIS	0	-0.015	-0.003	21.841	-0.489	-0.489	0.000	0.000	0.000	0.000
422	A	444	HIS	0	-0.066	-0.035	20.634	0.805	0.805	0.000	0.000	0.000	0.000
423	A	445	ILE	0	0.005	-0.005	15.847	-0.319	-0.319	0.000	0.000	0.000	0.000
424	A	446	LEU	0	-0.044	-0.022	20.102	0.118	0.118	0.000	0.000	0.000	0.000
425	A	447	ASP	-1	-0.787	-0.893	21.271	13.466	13.466	0.000	0.000	0.000	0.000
426	A	448	ILE	0	-0.041	-0.029	15.422	0.399	0.399	0.000	0.000	0.000	0.000
427	A	449	LEU	0	-0.006	0.030	19.519	-0.134	-0.134	0.000	0.000	0.000	0.000
428	A	450	VAL	0	0.020	0.004	16.096	0.262	0.262	0.000	0.000	0.000	0.000
429	A	451	HIS	0	-0.010	-0.011	18.997	-1.095	-1.095	0.000	0.000	0.000	0.000
430	A	452	GLU	-1	-0.857	-0.939	21.138	11.562	11.562	0.000	0.000	0.000	0.000
431	A	453	ARG	1	0.917	0.944	22.275	-11.083	-11.083	0.000	0.000	0.000	0.000
432	A	454	SER	0	-0.029	0.001	19.289	0.091	0.091	0.000	0.000	0.000	0.000
433	A	455	LEU	0	0.014	0.024	16.630	0.475	0.475	0.000	0.000	0.000	0.000
434	A	456	ASN	0	0.029	0.010	17.752	-0.967	-0.967	0.000	0.000	0.000	0.000
435	A	457	ARG	1	0.835	0.925	15.029	-17.421	-17.421	0.000	0.000	0.000	0.000
436	A	466	PRO	0	0.034	-0.013	17.625	-0.313	-0.313	0.000	0.000	0.000	0.000
437	A	467	GLU	-1	-0.810	-0.885	18.068	15.321	15.321	0.000	0.000	0.000	0.000
438	A	468	GLN	0	0.019	-0.001	13.600	-0.325	-0.325	0.000	0.000	0.000	0.000
439	A	469	PHE	0	-0.003	0.010	13.917	1.262	1.262	0.000	0.000	0.000	0.000
440	A	470	PHE	0	0.016	0.017	15.284	0.212	0.212	0.000	0.000	0.000	0.000
441	A	471	ASN	0	0.054	0.037	12.531	-1.674	-1.674	0.000	0.000	0.000	0.000
442	A	472	PRO	0	-0.001	0.006	11.851	0.072	0.072	0.000	0.000	0.000	0.000
443	A	473	SER	0	0.011	0.000	7.836	-0.824	-0.824	0.000	0.000	0.000	0.000
444	A	474	THR	0	-0.036	-0.014	9.477	0.763	0.763	0.000	0.000	0.000	0.000
445	A	475	PHE	0	-0.043	-0.001	12.207	-1.883	-1.883	0.000	0.000	0.000	0.000
446	A	476	ASN	0	-0.020	-0.015	12.293	2.015	2.015	0.000	0.000	0.000	0.000
447	A	477	PHE	0	-0.009	-0.023	11.344	-1.052	-1.052	0.000	0.000	0.000	0.000
448	A	478	ASP	-1	-0.822	-0.892	15.131	16.307	16.307	0.000	0.000	0.000	0.000
449	A	479	ALA	0	-0.020	-0.027	16.286	-0.250	-0.250	0.000	0.000	0.000	0.000
450	A	480	THR	0	-0.009	-0.001	18.194	-0.116	-0.116	0.000	0.000	0.000	0.000
451	A	481	CYS	0	-0.035	-0.003	16.764	0.498	0.498	0.000	0.000	0.000	0.000
452	A	482	LEU	0	0.002	0.007	19.468	-0.506	-0.506	0.000	0.000	0.000	0.000
453	A	483	LEU	0	-0.026	-0.022	19.687	0.639	0.639	0.000	0.000	0.000	0.000
454	A	484	ASP	-1	-0.754	-0.891	23.429	11.870	11.870	0.000	0.000	0.000	0.000
455	A	485	SER	0	0.006	-0.003	25.843	-0.397	-0.397	0.000	0.000	0.000	0.000
456	A	486	GLY	0	0.068	0.012	26.085	-0.356	-0.356	0.000	0.000	0.000	0.000
457	A	487	VAL	0	-0.030	0.003	23.231	0.292	0.292	0.000	0.000	0.000	0.000
458	A	488	ILE	0	-0.027	-0.014	18.148	-0.084	-0.084	0.000	0.000	0.000	0.000
459	A	489	HIS	0	-0.008	0.017	19.381	0.829	0.829	0.000	0.000	0.000	0.000
460	A	490	VAL	0	0.009	-0.008	13.810	0.561	0.561	0.000	0.000	0.000	0.000
461	A	491	THR	0	-0.017	-0.023	14.360	-0.828	-0.828	0.000	0.000	0.000	0.000
462	A	492	CYS	0	-0.059	-0.011	10.681	1.634	1.634	0.000	0.000	0.000	0.000
463	A	493	ALA	0	0.048	0.025	9.194	-0.931	-0.931	0.000	0.000	0.000	0.000

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