FMO DATABASE

FMODB ID: P7J7K

Calculation Name: 1XWT-A-Xray13

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1XWT

Chain ID: A

ChEMBL ID:

UniProt ID: Q8RJN8

Base Structure: X-ray

Registration Date: 2018-03-01

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	Missing residues were capped by ACE, NME. Missing atoms were corrected by Structure prepareation by MOE.
Water	No
Procedure	Auto-FMO protocol ver. 1.20181228

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	403
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-7601112.739124
FMO2-HF: Nuclear repulsion	7440582.424519
FMO2-HF: Total energy	-160530.314605
FMO2-MP2: Total energy	-161000.653022

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:1:ALA)

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

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.
11.886	15.705	6.552	-5.208	-5.164	-0.073

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.797 / q_NPA : 0.888

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	3	ASN	0	0.015	0.021	3.793	1.542	2.795	0.000	-0.495	-0.759	0.000
4	A	4	ASN	0	-0.039	-0.018	6.080	3.007	3.007	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.012	-0.013	8.032	4.694	4.694	0.000	0.000	0.000	0.000
6	A	6	PRO	0	-0.025	0.001	10.643	0.268	0.268	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.061	0.024	12.276	1.732	1.732	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.020	0.013	14.753	0.021	0.021	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.016	-0.002	17.740	0.982	0.982	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.051	0.023	17.453	-1.049	-1.049	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.007	-0.016	16.447	0.371	0.371	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.093	-0.061	18.143	0.620	0.620	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.046	-0.025	21.506	0.699	0.699	0.000	0.000	0.000	0.000
14	A	14	SER	0	-0.008	-0.001	17.775	0.105	0.105	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.024	0.019	19.541	0.151	0.151	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.061	-0.023	13.033	-0.577	-0.577	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.007	0.003	14.550	-0.068	-0.068	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.840	0.897	7.940	32.778	32.778	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.031	0.012	8.928	1.718	1.718	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.050	0.023	7.293	-4.821	-4.821	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.060	0.016	6.616	-5.285	-5.285	0.000	0.000	0.000	0.000
22	A	22	GLN	0	-0.013	-0.010	6.020	-2.419	-2.419	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.802	-0.878	2.887	-54.900	-54.092	0.058	-0.273	-0.593	-0.001
24	A	24	MET	0	-0.079	-0.025	1.942	-44.039	-42.435	6.496	-4.425	-3.675	-0.072
25	A	25	GLY	0	-0.008	0.004	4.120	4.777	4.908	-0.001	-0.015	-0.115	0.000
26	A	26	LYS	1	0.831	0.928	5.274	37.398	37.421	-0.001	0.000	-0.022	0.000
27	A	27	THR	0	0.048	0.010	8.715	-0.651	-0.651	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.002	-0.011	11.502	1.037	1.037	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.003	0.009	8.937	1.086	1.086	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.055	0.022	13.556	1.677	1.677	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.052	0.041	16.502	0.835	0.835	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.935	0.977	15.256	19.861	19.861	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.032	-0.011	16.098	0.597	0.597	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.027	0.004	18.767	0.555	0.555	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.014	0.017	20.993	0.573	0.573	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.028	-0.022	20.382	0.446	0.446	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.044	0.007	22.928	0.458	0.458	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.901	-0.954	25.095	-11.401	-11.401	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.054	-0.024	25.405	0.778	0.778	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.013	0.007	26.935	0.168	0.168	0.000	0.000	0.000	0.000
41	A	41	PHE	0	-0.006	-0.032	27.707	0.434	0.434	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.081	0.062	30.950	0.246	0.246	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.040	-0.018	32.658	0.027	0.027	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.053	0.008	30.948	0.234	0.234	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.000	0.023	34.953	-0.006	-0.006	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.035	-0.017	30.984	0.109	0.109	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.033	-0.010	26.929	0.156	0.156	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.070	-0.009	29.965	-0.096	-0.096	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.021	-0.013	29.125	0.150	0.150	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.023	0.044	32.624	0.254	0.254	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.003	-0.026	34.342	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.016	0.007	38.083	0.008	0.008	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.031	-0.048	41.017	0.048	0.048	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.022	-0.021	43.984	0.029	0.029	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.804	-0.878	47.415	-6.396	-6.396	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.008	-0.018	50.936	0.073	0.073	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.026	0.018	51.051	0.079	0.079	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.032	-0.004	50.254	-0.059	-0.059	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.020	-0.041	40.440	-0.017	-0.017	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.885	0.963	45.709	6.497	6.497	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.023	0.010	41.504	-0.057	-0.057	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.021	0.034	36.910	0.158	0.158	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.005	-0.009	37.483	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.005	-0.003	31.864	-0.093	-0.093	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.902	0.957	35.033	8.209	8.209	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.043	-0.032	35.253	-0.311	-0.311	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.044	-0.026	34.763	0.194	0.194	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.050	-0.028	36.685	-0.223	-0.223	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.021	0.021	38.087	0.209	0.209	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.919	-0.951	39.622	-7.860	-7.860	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.964	-0.985	41.683	-7.448	-7.448	0.000	0.000	0.000	0.000
72	A	72	GLY	0	-0.036	-0.017	43.351	0.186	0.186	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.857	-0.930	40.616	-8.078	-8.078	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.817	-0.901	39.602	-7.915	-7.915	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.011	0.003	38.742	-0.224	-0.224	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.856	0.904	36.004	8.669	8.669	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.026	0.008	36.382	-0.207	-0.207	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.842	-0.858	31.984	-9.948	-9.948	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.043	0.017	31.370	-0.286	-0.286	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.008	0.001	31.749	-0.333	-0.333	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.005	-0.004	32.183	-0.238	-0.238	0.000	0.000	0.000	0.000
82	A	82	TRP	0	-0.001	-0.008	27.577	-0.383	-0.383	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.006	0.007	27.774	-0.429	-0.429	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.008	0.010	29.285	-0.103	-0.103	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.006	-0.014	25.158	-0.202	-0.202	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.029	-0.025	24.607	-0.422	-0.422	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.025	0.015	25.325	-0.341	-0.341	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.006	0.011	26.948	-0.143	-0.143	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.071	-0.013	22.094	-0.335	-0.335	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.034	-0.017	20.744	-0.561	-0.561	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.047	-0.013	24.365	0.254	0.254	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.911	0.973	26.534	11.753	11.753	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.062	0.021	29.790	0.008	0.008	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.862	-0.928	33.099	-8.146	-8.146	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.924	-0.968	31.602	-9.840	-9.840	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.025	-0.027	30.935	0.082	0.082	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.759	-0.851	33.503	-8.579	-8.579	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.013	-0.003	36.985	0.422	0.422	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.043	-0.015	32.605	0.173	0.173	0.000	0.000	0.000	0.000
100	A	100	TRP	0	-0.011	-0.023	36.457	0.105	0.105	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.793	0.874	37.987	7.906	7.906	0.000	0.000	0.000	0.000
102	A	102	PHE	0	-0.009	-0.003	39.804	0.214	0.214	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.005	0.003	38.460	0.156	0.156	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.858	0.924	40.616	7.599	7.599	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.024	0.000	43.051	0.178	0.178	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.012	-0.016	44.024	0.143	0.143	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.030	-0.002	38.240	-0.020	-0.020	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.840	0.938	43.425	6.973	6.973	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.033	-0.024	44.810	0.255	0.255	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.011	-0.002	47.808	-0.060	-0.060	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.789	-0.912	48.503	-6.747	-6.747	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.035	-0.014	50.947	-0.049	-0.049	0.000	0.000	0.000	0.000
113	A	113	HIS	0	0.005	0.012	51.386	0.161	0.161	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.035	0.013	53.757	0.007	0.007	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.819	-0.884	52.303	-6.247	-6.247	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.055	0.006	52.053	-0.123	-0.123	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.908	0.955	48.598	6.235	6.235	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.883	0.948	47.405	6.316	6.316	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.104	-0.044	47.721	-0.156	-0.156	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.044	0.025	46.354	-0.085	-0.085	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.068	-0.017	42.895	-0.201	-0.201	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.020	-0.030	40.112	0.131	0.131	0.000	0.000	0.000	0.000
123	A	123	ALA	0	-0.005	0.003	41.632	-0.113	-0.113	0.000	0.000	0.000	0.000
124	A	124	TRP	0	-0.073	-0.043	38.482	-0.250	-0.250	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.933	0.982	39.899	7.396	7.396	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.009	-0.009	42.226	0.218	0.218	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.926	0.964	43.271	6.937	6.937	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.004	0.009	44.706	0.071	0.071	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.023	0.011	47.405	-0.009	-0.009	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.042	0.009	50.704	-0.125	-0.125	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.043	-0.025	52.989	0.066	0.066	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.007	0.019	49.511	0.010	0.010	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.027	-0.013	49.091	-0.099	-0.099	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.001	0.000	45.111	-0.022	-0.022	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.040	-0.020	47.822	0.131	0.131	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.934	0.967	46.524	6.637	6.637	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.050	-0.020	45.837	0.144	0.144	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.823	-0.917	44.784	-7.003	-7.003	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.840	-0.926	45.259	-6.511	-6.511	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.009	0.009	45.145	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.028	0.014	40.666	-0.070	-0.070	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.037	0.017	36.486	0.029	0.029	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.004	-0.003	36.690	-0.217	-0.217	0.000	0.000	0.000	0.000
144	A	144	ASH	0	-0.026	-0.067	31.334	-0.291	-0.291	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.015	-0.005	32.526	-0.285	-0.285	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.774	-0.908	34.314	-8.441	-8.441	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.842	-0.916	31.893	-10.111	-10.111	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.007	-0.023	25.689	-0.497	-0.497	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.020	0.007	31.123	-0.130	-0.130	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.001	0.003	33.946	0.014	0.014	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.017	-0.003	24.773	-0.086	-0.086	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.013	0.007	29.631	-0.172	-0.172	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.004	0.002	30.628	-0.039	-0.039	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.020	-0.005	31.871	0.115	0.115	0.000	0.000	0.000	0.000
155	A	155	ASN	0	0.016	-0.005	27.075	-0.320	-0.320	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.032	0.024	30.000	-0.079	-0.079	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.029	-0.018	32.273	0.237	0.237	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.044	-0.013	30.305	0.118	0.118	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.809	0.913	24.777	12.161	12.161	0.000	0.000	0.000	0.000
160	A	160	TRP	0	-0.015	-0.019	29.897	0.018	0.018	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.011	0.031	34.122	0.262	0.262	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.040	-0.055	37.031	-0.067	-0.067	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.007	0.000	40.062	0.119	0.119	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.014	0.024	41.220	0.145	0.145	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.791	-0.869	41.565	-7.478	-7.478	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.009	-0.004	39.237	0.147	0.147	0.000	0.000	0.000	0.000
167	A	167	ASN	0	0.025	0.014	40.610	-0.256	-0.256	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.001	-0.051	36.086	0.031	0.031	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.026	-0.028	36.518	0.015	0.015	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.007	-0.013	38.483	-0.102	-0.102	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.819	-0.898	39.493	-7.656	-7.656	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.013	0.005	36.004	-0.022	-0.022	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.015	-0.006	37.824	-0.030	-0.030	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.038	-0.012	40.165	0.166	0.166	0.000	0.000	0.000	0.000
175	A	175	MET	0	-0.016	0.003	37.019	0.126	0.126	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.021	-0.015	35.012	-0.010	-0.010	0.000	0.000	0.000	0.000
177	A	177	ASN	0	0.007	0.001	38.937	-0.052	-0.052	0.000	0.000	0.000	0.000
178	A	178	THR	0	-0.016	-0.003	41.802	0.184	0.184	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.007	0.005	35.892	0.059	0.059	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.887	0.952	40.124	7.661	7.661	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.036	-0.032	41.733	0.107	0.107	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.831	0.932	43.808	6.851	6.851	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.029	-0.007	39.308	0.020	0.020	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.013	0.019	35.981	-0.252	-0.252	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.826	-0.910	40.896	-7.088	-7.088	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.010	-0.012	41.192	-0.114	-0.114	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.059	-0.040	38.332	-0.118	-0.118	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.011	0.012	35.873	-0.347	-0.347	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.035	0.016	33.827	0.304	0.304	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.835	0.920	37.096	7.306	7.306	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.025	0.013	37.368	-0.120	-0.120	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.056	0.015	39.390	0.085	0.085	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.013	-0.001	42.955	0.028	0.028	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.084	-0.075	45.612	0.084	0.084	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.022	0.004	44.221	0.130	0.130	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.813	-0.889	44.800	-7.009	-7.009	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.052	-0.047	42.521	-0.191	-0.191	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.012	-0.011	39.733	-0.056	-0.056	0.000	0.000	0.000	0.000
199	A	199	THR	0	-0.005	-0.011	35.024	-0.117	-0.117	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.716	-0.826	32.576	-9.790	-9.790	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.008	-0.011	30.088	-0.181	-0.181	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.071	-0.052	28.389	-0.376	-0.376	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.025	-0.029	29.108	-0.158	-0.158	0.000	0.000	0.000	0.000
204	A	204	HIS	0	0.013	0.049	29.446	-0.148	-0.148	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.013	0.006	25.017	-0.613	-0.613	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.045	-0.034	25.617	0.125	0.125	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.034	0.011	23.805	0.293	0.293	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.001	0.003	24.765	0.005	0.005	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.029	-0.020	28.177	0.222	0.222	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.784	-0.908	27.576	-11.138	-11.138	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.043	-0.028	27.380	0.239	0.239	0.000	0.000	0.000	0.000
212	A	212	PHE	0	0.014	0.000	29.294	0.280	0.280	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.016	-0.002	32.647	0.319	0.319	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.071	-0.055	28.936	0.629	0.629	0.000	0.000	0.000	0.000
215	A	215	ASN	0	0.012	0.004	30.475	0.177	0.177	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.026	0.058	34.429	0.233	0.233	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.024	-0.007	37.894	-0.055	-0.055	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.036	-0.024	40.452	0.046	0.046	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.073	0.020	41.186	-0.125	-0.125	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.037	0.019	41.190	-0.182	-0.182	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.809	-0.901	40.296	-7.757	-7.757	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.894	0.962	35.460	8.726	8.726	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.062	-0.042	36.606	-0.391	-0.391	0.000	0.000	0.000	0.000
224	A	224	TYR	0	0.035	0.022	37.912	-0.151	-0.151	0.000	0.000	0.000	0.000
225	A	225	TRP	0	0.065	0.020	34.398	-0.193	-0.193	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.947	0.979	32.778	8.929	8.929	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.004	0.000	33.576	-0.135	-0.135	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.006	0.021	33.775	-0.076	-0.076	0.000	0.000	0.000	0.000
229	A	229	ALA	0	0.020	0.020	29.759	-0.174	-0.174	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.042	-0.025	30.580	-0.352	-0.352	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.890	0.933	32.073	8.114	8.114	0.000	0.000	0.000	0.000
232	A	232	SER	0	0.012	0.006	30.392	-0.137	-0.137	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.775	0.865	25.172	12.176	12.176	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.070	-0.031	28.947	-0.170	-0.170	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.005	0.031	31.654	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.021	0.004	26.071	-0.067	-0.067	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.905	0.955	26.757	11.113	11.113	0.000	0.000	0.000	0.000
238	A	238	ASN	0	0.012	0.003	28.471	-0.136	-0.136	0.000	0.000	0.000	0.000
239	A	239	HIS	0	0.005	0.007	29.273	-0.124	-0.124	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.013	-0.020	24.581	-0.064	-0.064	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.070	-0.031	27.963	-0.093	-0.093	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.896	0.957	29.873	8.799	8.799	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.021	0.004	27.976	0.209	0.209	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.009	0.002	27.695	-0.425	-0.425	0.000	0.000	0.000	0.000
245	A	245	GLY	0	-0.041	-0.013	28.109	0.318	0.318	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.004	0.024	29.908	0.029	0.029	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.040	0.007	33.316	0.041	0.041	0.000	0.000	0.000	0.000
248	A	248	HIS	0	0.018	-0.013	31.612	-0.069	-0.069	0.000	0.000	0.000	0.000
249	A	249	TRP	0	-0.013	-0.009	28.415	-0.424	-0.424	0.000	0.000	0.000	0.000
250	A	250	ASN	0	-0.026	-0.024	24.493	-0.287	-0.287	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.008	0.017	24.148	-0.624	-0.624	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.033	-0.009	25.519	0.364	0.364	0.000	0.000	0.000	0.000
253	A	253	THR	0	0.003	-0.019	28.543	-0.033	-0.033	0.000	0.000	0.000	0.000
254	A	254	PHE	0	-0.025	-0.002	31.758	-0.055	-0.055	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.005	0.006	33.633	0.045	0.045	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.011	-0.021	34.462	-0.130	-0.130	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.911	0.961	36.585	7.690	7.690	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.028	0.010	37.462	-0.284	-0.284	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.862	-0.915	37.630	-8.348	-8.348	0.000	0.000	0.000	0.000
260	A	260	GLY	0	-0.001	-0.008	34.321	-0.177	-0.177	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.051	-0.045	34.406	-0.251	-0.251	0.000	0.000	0.000	0.000
262	A	262	PRO	0	-0.008	0.001	33.836	0.134	0.134	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.016	0.000	36.416	0.247	0.247	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.022	-0.014	38.688	-0.155	-0.155	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.006	0.008	40.707	0.199	0.199	0.000	0.000	0.000	0.000
266	A	266	TYR	0	0.002	-0.014	41.968	-0.190	-0.190	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.031	-0.028	42.492	0.106	0.106	0.000	0.000	0.000	0.000
268	A	268	PHE	0	0.005	0.009	42.036	0.095	0.095	0.000	0.000	0.000	0.000
269	A	269	ASN	0	0.028	0.005	46.630	-0.119	-0.119	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.043	0.015	46.635	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	GLN	0	-0.062	-0.013	40.657	0.006	0.006	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.036	0.009	39.215	0.063	0.063	0.000	0.000	0.000	0.000
273	A	273	ASN	0	0.000	0.004	36.776	0.084	0.084	0.000	0.000	0.000	0.000
274	A	274	PRO	0	0.010	0.009	38.644	0.057	0.057	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.026	0.011	37.548	-0.234	-0.234	0.000	0.000	0.000	0.000
276	A	276	GLN	0	0.043	0.023	35.573	-0.174	-0.174	0.000	0.000	0.000	0.000
277	A	277	TRP	0	-0.020	-0.016	34.019	-0.239	-0.239	0.000	0.000	0.000	0.000
278	A	278	TYR	0	0.040	0.028	23.856	-0.155	-0.155	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.772	-0.909	30.540	-9.930	-9.930	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.038	0.013	29.361	-0.334	-0.334	0.000	0.000	0.000	0.000
281	A	281	ASN	0	-0.035	-0.014	28.912	-0.482	-0.482	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.006	0.004	28.628	-0.408	-0.408	0.000	0.000	0.000	0.000
283	A	283	TRP	0	-0.064	-0.037	24.624	-0.670	-0.670	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.913	0.947	23.657	10.237	10.237	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.012	0.027	24.179	-0.429	-0.429	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.013	-0.013	19.218	-0.299	-0.299	0.000	0.000	0.000	0.000
287	A	287	MET	0	-0.008	0.018	19.592	-0.752	-0.752	0.000	0.000	0.000	0.000
288	A	288	ASN	0	-0.002	-0.008	20.303	-0.932	-0.932	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.040	-0.005	19.843	-0.119	-0.119	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.021	0.009	17.274	-0.415	-0.415	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.025	-0.010	17.542	-0.849	-0.849	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.727	-0.865	19.542	-13.767	-13.767	0.000	0.000	0.000	0.000
293	A	293	ALA	0	0.003	0.011	17.004	0.038	0.038	0.000	0.000	0.000	0.000
294	A	294	HIS	0	-0.008	0.007	14.317	-1.389	-1.389	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.002	-0.001	16.650	-0.163	-0.163	0.000	0.000	0.000	0.000
296	A	296	MET	0	-0.047	-0.030	19.766	0.370	0.370	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.003	0.041	18.458	0.457	0.457	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.026	-0.019	16.298	0.554	0.554	0.000	0.000	0.000	0.000
299	A	299	GLN	0	-0.025	-0.025	18.223	0.019	0.019	0.000	0.000	0.000	0.000
300	A	300	ALA	0	-0.008	-0.016	19.675	-0.457	-0.457	0.000	0.000	0.000	0.000
301	A	301	TRP	0	0.035	0.002	20.772	-0.158	-0.158	0.000	0.000	0.000	0.000
302	A	302	HIS	0	0.049	0.024	19.020	-0.154	-0.154	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.985	0.995	15.127	18.656	18.656	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.035	-0.013	17.692	-0.229	-0.229	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.026	0.018	20.392	0.125	0.125	0.000	0.000	0.000	0.000
306	A	306	VAL	0	0.007	0.005	16.094	0.291	0.291	0.000	0.000	0.000	0.000
307	A	307	ASN	0	-0.001	-0.002	14.859	-0.910	-0.910	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.897	0.952	17.454	12.632	12.632	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.038	0.035	21.021	0.358	0.358	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.021	-0.015	15.015	0.282	0.282	0.000	0.000	0.000	0.000
311	A	311	GLY	0	-0.011	-0.003	18.866	-0.011	-0.011	0.000	0.000	0.000	0.000
312	A	312	PHE	0	0.006	0.009	19.738	0.364	0.364	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.010	-0.006	20.640	0.368	0.368	0.000	0.000	0.000	0.000
314	A	314	SER	0	-0.005	-0.007	17.589	0.230	0.230	0.000	0.000	0.000	0.000
315	A	315	TYR	0	-0.001	0.003	20.422	0.348	0.348	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.005	0.001	23.581	0.457	0.457	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.828	0.934	19.002	15.768	15.768	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.086	-0.049	22.689	0.364	0.364	0.000	0.000	0.000	0.000
319	A	319	ASN	0	-0.024	0.003	25.099	0.587	0.587	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.017	-0.010	27.486	0.529	0.529	0.000	0.000	0.000	0.000
321	A	321	SER	0	0.010	0.002	28.696	-0.258	-0.258	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.855	0.909	29.208	10.054	10.054	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.013	0.008	22.726	-0.397	-0.397	0.000	0.000	0.000	0.000
324	A	339	CYS	0	-0.045	-0.039	23.777	-0.549	-0.549	0.000	0.000	0.000	0.000
325	A	325	TYR	0	0.065	0.041	19.118	0.408	0.408	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.771	-0.905	24.855	-10.022	-10.022	0.000	0.000	0.000	0.000
327	A	327	GLN	0	-0.007	-0.005	26.774	-0.582	-0.582	0.000	0.000	0.000	0.000
328	A	328	VAL	0	-0.003	0.012	28.552	0.007	0.007	0.000	0.000	0.000	0.000
329	A	329	TYR	0	-0.011	0.008	26.875	-0.054	-0.054	0.000	0.000	0.000	0.000
330	A	330	SER	0	0.041	0.007	31.308	0.095	0.095	0.000	0.000	0.000	0.000
331	A	331	TYR	0	-0.005	-0.006	33.990	0.163	0.163	0.000	0.000	0.000	0.000
332	A	332	GLY	0	0.023	0.019	30.350	0.066	0.066	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.012	0.015	31.126	-0.148	-0.148	0.000	0.000	0.000	0.000
334	A	334	ALA	0	-0.004	-0.006	30.952	-0.021	-0.021	0.000	0.000	0.000	0.000
335	A	335	GLN	0	-0.029	-0.026	32.434	0.482	0.482	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.008	0.006	33.779	0.025	0.025	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.949	0.978	33.064	8.691	8.691	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.063	0.039	31.510	-0.130	-0.130	0.000	0.000	0.000	0.000
339	A	340	ALA	0	0.009	0.011	23.406	0.125	0.125	0.000	0.000	0.000	0.000
340	A	341	GLY	0	0.045	0.032	24.845	-0.099	-0.099	0.000	0.000	0.000	0.000
341	A	342	GLU	-1	-0.904	-0.973	22.318	-12.831	-12.831	0.000	0.000	0.000	0.000
342	A	343	GLY	0	0.010	-0.001	21.792	-0.694	-0.694	0.000	0.000	0.000	0.000
343	A	344	GLN	0	0.007	0.001	22.646	-0.259	-0.259	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.932	0.965	18.646	13.979	13.979	0.000	0.000	0.000	0.000
345	A	346	ALA	0	0.016	0.007	17.832	-1.154	-1.154	0.000	0.000	0.000	0.000
346	A	347	ALA	0	-0.006	-0.007	18.174	-0.879	-0.879	0.000	0.000	0.000	0.000
347	A	348	ASN	0	-0.003	-0.021	17.574	-0.397	-0.397	0.000	0.000	0.000	0.000
348	A	349	ALA	0	0.011	0.012	13.867	-1.116	-1.116	0.000	0.000	0.000	0.000
349	A	350	VAL	0	-0.031	-0.018	13.727	-1.654	-1.654	0.000	0.000	0.000	0.000
350	A	351	ALA	0	0.024	0.016	15.591	-0.635	-0.635	0.000	0.000	0.000	0.000
351	A	352	LEU	0	-0.011	0.000	10.350	-0.438	-0.438	0.000	0.000	0.000	0.000
352	A	353	LEU	0	-0.076	-0.027	11.533	-2.055	-2.055	0.000	0.000	0.000	0.000
353	A	354	ALA	0	0.003	-0.001	13.223	0.127	0.127	0.000	0.000	0.000	0.000
354	A	355	SER	0	-0.045	-0.008	11.773	0.264	0.264	0.000	0.000	0.000	0.000
355	A	356	THR	0	0.013	-0.005	10.704	-1.058	-1.058	0.000	0.000	0.000	0.000
356	A	357	ASN	0	-0.027	-0.005	10.568	-1.560	-1.560	0.000	0.000	0.000	0.000
357	A	358	ALA	0	0.076	0.019	5.573	-0.291	-0.291	0.000	0.000	0.000	0.000
358	A	359	GLY	0	0.017	0.016	7.499	-1.364	-1.364	0.000	0.000	0.000	0.000
359	A	360	GLN	0	0.032	0.003	10.166	-0.666	-0.666	0.000	0.000	0.000	0.000
360	A	361	ALA	0	0.039	0.010	7.741	0.635	0.635	0.000	0.000	0.000	0.000
361	A	362	ASN	0	-0.010	-0.014	7.651	-2.343	-2.343	0.000	0.000	0.000	0.000
362	A	363	GLU	-1	-0.912	-0.946	8.783	-17.249	-17.249	0.000	0.000	0.000	0.000
363	A	364	PHE	0	0.041	0.006	12.576	0.715	0.715	0.000	0.000	0.000	0.000
364	A	365	PHE	0	-0.003	-0.006	9.363	0.277	0.277	0.000	0.000	0.000	0.000
365	A	366	ASN	0	0.020	0.010	9.120	0.000	0.000	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.903	-0.952	12.263	-15.596	-15.596	0.000	0.000	0.000	0.000
367	A	368	PHE	0	-0.011	0.003	14.090	1.073	1.073	0.000	0.000	0.000	0.000
368	A	369	TRP	0	-0.001	-0.023	12.566	0.433	0.433	0.000	0.000	0.000	0.000
369	A	370	SER	0	-0.064	-0.037	14.639	0.839	0.839	0.000	0.000	0.000	0.000
370	A	371	LEU	0	-0.023	0.012	16.975	0.989	0.989	0.000	0.000	0.000	0.000
371	A	372	SER	0	-0.005	-0.003	19.851	-0.249	-0.249	0.000	0.000	0.000	0.000
372	A	373	GLN	0	-0.016	-0.015	22.632	-0.085	-0.085	0.000	0.000	0.000	0.000
373	A	374	PRO	0	-0.004	-0.005	23.531	0.416	0.416	0.000	0.000	0.000	0.000
374	A	375	THR	0	0.008	0.001	26.668	0.262	0.262	0.000	0.000	0.000	0.000
375	A	376	GLY	0	0.029	0.015	30.191	-0.054	-0.054	0.000	0.000	0.000	0.000
376	A	377	ASP	-1	-0.851	-0.933	33.569	-8.626	-8.626	0.000	0.000	0.000	0.000
377	A	378	TYR	0	0.025	0.014	31.734	-0.029	-0.029	0.000	0.000	0.000	0.000
378	A	379	ARG	1	0.820	0.914	29.652	9.172	9.172	0.000	0.000	0.000	0.000
379	A	380	TYR	0	0.087	0.061	29.577	-0.341	-0.341	0.000	0.000	0.000	0.000
380	A	381	TYR	0	-0.011	-0.013	28.322	-0.378	-0.378	0.000	0.000	0.000	0.000
381	A	382	ASN	0	0.055	0.014	26.365	-0.752	-0.752	0.000	0.000	0.000	0.000
382	A	383	GLY	0	0.039	0.009	25.046	-0.640	-0.640	0.000	0.000	0.000	0.000
383	A	384	SER	0	-0.032	-0.021	25.386	-0.325	-0.325	0.000	0.000	0.000	0.000
384	A	385	LEU	0	-0.010	-0.006	23.319	-0.414	-0.414	0.000	0.000	0.000	0.000
385	A	386	TYR	0	-0.001	0.004	19.157	-0.744	-0.744	0.000	0.000	0.000	0.000
386	A	387	MET	0	0.014	0.020	20.393	-0.728	-0.728	0.000	0.000	0.000	0.000
387	A	388	LEU	0	0.025	0.011	20.967	-0.668	-0.668	0.000	0.000	0.000	0.000
388	A	389	ALA	0	-0.001	0.002	17.450	-0.754	-0.754	0.000	0.000	0.000	0.000
389	A	390	MET	0	-0.004	0.007	15.762	-1.742	-1.742	0.000	0.000	0.000	0.000
390	A	391	LEU	0	0.025	0.042	16.168	-1.141	-1.141	0.000	0.000	0.000	0.000
391	A	392	HIS	1	0.846	0.912	16.247	15.676	15.676	0.000	0.000	0.000	0.000
392	A	393	VAL	0	-0.022	0.006	11.754	-1.265	-1.265	0.000	0.000	0.000	0.000
393	A	394	SER	0	-0.039	-0.027	11.209	-2.343	-2.343	0.000	0.000	0.000	0.000
394	A	395	GLY	0	0.015	0.010	13.104	0.013	0.013	0.000	0.000	0.000	0.000
395	A	396	ASN	0	-0.059	-0.049	14.235	1.537	1.537	0.000	0.000	0.000	0.000
396	A	397	PHE	0	-0.030	-0.008	17.490	1.010	1.010	0.000	0.000	0.000	0.000
397	A	398	LYS	1	0.924	0.955	17.818	16.319	16.319	0.000	0.000	0.000	0.000
398	A	399	PHE	0	-0.005	-0.005	21.060	0.487	0.487	0.000	0.000	0.000	0.000
399	A	400	TYR	0	0.012	0.002	22.628	-0.282	-0.282	0.000	0.000	0.000	0.000
400	A	401	ASN	0	0.035	0.049	26.832	0.331	0.331	0.000	0.000	0.000	0.000
401	A	402	ASN	0	0.009	0.014	29.536	0.175	0.175	0.000	0.000	0.000	0.000
402	A	403	THR	0	-0.019	-0.007	32.906	-0.136	-0.136	0.000	0.000	0.000	0.000
403	A	0	NME	0	0.017	0.016	34.930	0.196	0.196	0.000	0.000	0.000	0.000

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