FMO DATABASE

FMODB ID: LN3J9

Calculation Name: 1XWT-A-Xray372

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: 2023-09-23

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	402
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7634931.509737
FMO2-HF: Nuclear repulsion	7474419.700371
FMO2-HF: Total energy	-160511.809366
FMO2-MP2: Total energy	-160982.257533

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.
-5.659	-4.4	6.697	-3.571	-4.384	-0.029

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 : 0 / q_Mulliken : 0.024 / q_NPA : 0.010

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	0.039	0.020	3.870	-0.264	1.604	-0.008	-0.922	-0.938	0.005
4	A	4	ASN	0	-0.045	-0.020	6.117	0.292	0.292	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.012	-0.015	8.044	0.299	0.299	0.000	0.000	0.000	0.000
6	A	6	PRO	0	0.003	0.018	10.641	-0.007	-0.007	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.041	0.009	12.207	0.143	0.143	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.015	0.015	14.675	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.033	-0.015	17.598	0.048	0.048	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.054	0.037	17.562	-0.058	-0.058	0.000	0.000	0.000	0.000
11	A	11	ALA	0	0.037	0.017	16.014	0.028	0.028	0.000	0.000	0.000	0.000
12	A	12	TYR	0	-0.109	-0.078	17.761	0.041	0.041	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.025	-0.017	21.412	0.024	0.024	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.000	-0.013	17.950	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.008	0.019	18.936	0.001	0.001	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.059	-0.026	13.065	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	TYR	0	0.005	-0.004	14.175	-0.039	-0.039	0.000	0.000	0.000	0.000
18	A	18	ARG	1	0.764	0.853	7.486	1.872	1.872	0.000	0.000	0.000	0.000
19	A	19	ASN	0	0.012	-0.008	8.792	0.229	0.229	0.000	0.000	0.000	0.000
20	A	20	LEU	0	0.054	0.028	7.136	-0.369	-0.369	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.041	0.011	6.694	-0.345	-0.345	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.018	0.010	5.770	0.105	0.105	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.791	-0.855	2.776	-4.013	-3.025	0.177	-0.407	-0.758	0.001
24	A	24	MET	0	-0.054	-0.004	2.010	-5.301	-7.113	6.529	-2.206	-2.511	-0.035
25	A	25	GLY	0	0.034	0.020	3.632	1.150	1.336	0.000	-0.034	-0.152	0.000
26	A	26	LYS	1	0.784	0.901	4.910	0.432	0.461	-0.001	-0.002	-0.025	0.000
27	A	27	THR	0	0.032	0.001	8.432	-0.045	-0.045	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.014	-0.021	11.232	-0.045	-0.045	0.000	0.000	0.000	0.000
29	A	29	ILE	0	0.013	0.018	8.708	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	GLN	0	0.064	0.026	13.334	0.023	0.023	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.056	0.033	16.366	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.915	0.995	15.802	0.198	0.198	0.000	0.000	0.000	0.000
33	A	33	VAL	0	-0.024	0.002	15.975	0.002	0.002	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.028	0.006	18.637	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.014	-0.008	20.837	0.009	0.009	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.022	-0.028	20.138	0.007	0.007	0.000	0.000	0.000	0.000
37	A	37	PHE	0	0.036	0.005	22.706	0.007	0.007	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.834	-0.925	24.933	-0.104	-0.104	0.000	0.000	0.000	0.000
39	A	39	ASN	0	-0.053	-0.023	24.890	0.019	0.019	0.000	0.000	0.000	0.000
40	A	40	MET	0	-0.017	0.007	26.728	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.023	-0.024	27.847	0.004	0.004	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.054	0.051	30.634	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	TYR	0	-0.036	-0.019	32.498	-0.002	-0.002	0.000	0.000	0.000	0.000
44	A	44	ASN	0	0.048	0.013	30.523	0.006	0.006	0.000	0.000	0.000	0.000
45	A	45	ASN	0	0.004	0.009	34.419	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	THR	0	-0.029	-0.007	30.918	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	GLN	0	0.035	-0.010	26.751	0.001	0.001	0.000	0.000	0.000	0.000
48	A	48	GLN	0	-0.073	-0.011	29.712	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	49	LEU	0	-0.030	-0.012	28.955	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.012	0.034	32.324	0.000	0.000	0.000	0.000	0.000	0.000
51	A	51	TYR	0	-0.007	-0.020	34.013	0.004	0.004	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.001	0.008	37.768	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.034	-0.042	40.717	0.002	0.002	0.000	0.000	0.000	0.000
54	A	54	THR	0	0.005	-0.007	43.854	0.000	0.000	0.000	0.000	0.000	0.000
55	A	55	GLU	-1	-0.781	-0.831	47.384	-0.051	-0.051	0.000	0.000	0.000	0.000
56	A	56	ASN	0	0.004	-0.012	50.923	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.026	0.023	50.751	0.002	0.002	0.000	0.000	0.000	0.000
58	A	58	VAL	0	-0.021	-0.004	50.133	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	TYR	0	-0.014	-0.032	40.470	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.836	0.920	45.546	0.051	0.051	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.032	0.019	41.432	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	HIS	0	0.036	0.030	37.113	0.003	0.003	0.000	0.000	0.000	0.000
63	A	63	TYR	0	-0.013	-0.017	37.282	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.012	-0.002	31.660	0.001	0.001	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.863	0.922	34.687	0.063	0.063	0.000	0.000	0.000	0.000
66	A	66	ALA	0	-0.032	-0.022	34.719	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.033	-0.020	33.921	0.005	0.005	0.000	0.000	0.000	0.000
68	A	68	ASN	0	-0.077	-0.047	36.186	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	69	PRO	0	0.016	0.019	37.844	0.003	0.003	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.850	-0.902	39.355	-0.054	-0.054	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.811	-0.901	40.921	-0.068	-0.068	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.004	0.008	43.024	0.002	0.002	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.807	-0.908	40.053	-0.064	-0.064	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.770	-0.846	39.490	-0.076	-0.076	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.004	0.014	38.321	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	76	ARG	1	0.849	0.896	35.698	0.089	0.089	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.012	0.011	35.980	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	78	GLU	-1	-0.803	-0.858	31.937	-0.141	-0.141	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.064	0.042	31.226	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.003	-0.007	31.504	-0.006	-0.006	0.000	0.000	0.000	0.000
81	A	81	SER	0	-0.011	-0.020	31.836	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	TRP	0	-0.014	-0.009	27.384	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.018	0.018	27.536	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	84	MET	0	-0.019	0.006	29.007	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	85	THR	0	-0.010	-0.033	24.989	-0.009	-0.009	0.000	0.000	0.000	0.000
86	A	86	ALA	0	-0.039	-0.030	24.361	-0.018	-0.018	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.012	0.006	25.011	-0.008	-0.008	0.000	0.000	0.000	0.000
88	A	88	VAL	0	0.011	0.011	26.637	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	89	MET	0	-0.060	0.013	21.755	-0.015	-0.015	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.027	-0.010	20.710	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.033	-0.015	24.272	0.007	0.007	0.000	0.000	0.000	0.000
92	A	92	LYS	1	0.814	0.916	26.790	0.132	0.132	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.034	0.015	29.574	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.849	-0.914	32.900	-0.075	-0.075	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.846	-0.934	30.685	-0.108	-0.108	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.007	-0.012	30.634	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.752	-0.859	33.262	-0.099	-0.099	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.007	-0.006	36.905	0.007	0.007	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.047	-0.002	32.445	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	TRP	0	-0.010	-0.030	36.304	0.000	0.000	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.770	0.839	37.796	0.076	0.076	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.011	0.003	39.700	0.004	0.004	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.010	0.002	38.115	0.002	0.002	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.800	0.884	40.275	0.086	0.086	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.015	0.007	42.694	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	TYR	0	-0.029	-0.033	44.099	0.002	0.002	0.000	0.000	0.000	0.000
107	A	107	GLN	0	0.030	0.008	37.945	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.837	0.923	43.064	0.076	0.076	0.000	0.000	0.000	0.000
109	A	109	ASN	0	-0.024	-0.011	44.522	0.007	0.007	0.000	0.000	0.000	0.000
110	A	110	PRO	0	0.019	0.010	47.584	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.773	-0.894	48.010	-0.072	-0.072	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.012	-0.007	50.523	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	113	HIS	0	-0.029	-0.025	51.031	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.028	0.010	53.587	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.770	-0.860	51.519	-0.062	-0.062	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.039	0.003	51.768	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	117	LYS	1	0.901	0.957	48.033	0.063	0.063	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.853	0.928	47.074	0.057	0.057	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.070	-0.030	47.491	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	GLY	0	0.040	0.023	46.261	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.032	-0.001	42.847	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.032	-0.041	39.914	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	ALA	0	0.007	0.010	41.114	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	124	TRP	0	-0.064	-0.045	38.708	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.784	0.892	39.445	0.069	0.069	0.000	0.000	0.000	0.000
126	A	126	LEU	0	-0.007	-0.003	41.801	0.004	0.004	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.858	0.926	42.741	0.055	0.055	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.004	0.011	44.217	0.000	0.000	0.000	0.000	0.000	0.000
129	A	129	ASN	0	0.037	0.013	47.013	0.002	0.002	0.000	0.000	0.000	0.000
130	A	130	GLN	0	0.029	0.003	50.525	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.042	-0.018	52.853	0.003	0.003	0.000	0.000	0.000	0.000
132	A	132	GLY	0	0.008	0.012	49.248	0.000	0.000	0.000	0.000	0.000	0.000
133	A	133	PHE	0	-0.007	-0.006	48.521	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	134	VAL	0	-0.007	-0.008	44.650	0.000	0.000	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.043	-0.019	47.408	0.002	0.002	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.827	0.897	45.945	0.065	0.065	0.000	0.000	0.000	0.000
137	A	137	VAL	0	-0.043	-0.021	45.450	0.003	0.003	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.800	-0.895	44.824	-0.068	-0.068	0.000	0.000	0.000	0.000
139	A	139	GLU	-1	-0.803	-0.879	45.400	-0.061	-0.061	0.000	0.000	0.000	0.000
140	A	140	GLY	0	-0.015	0.006	44.849	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	141	PRO	0	0.012	0.005	40.580	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.035	0.011	36.520	0.002	0.002	0.000	0.000	0.000	0.000
143	A	143	PRO	0	-0.011	0.001	36.306	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	144	ASH	0	0.024	-0.019	31.059	-0.008	-0.008	0.000	0.000	0.000	0.000
145	A	145	GLY	0	-0.007	0.000	32.328	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	GLU	-1	-0.782	-0.909	34.185	-0.109	-0.109	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.810	-0.897	31.999	-0.158	-0.158	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.006	-0.013	25.388	-0.017	-0.017	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.012	0.002	30.844	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.009	0.006	33.584	0.000	0.000	0.000	0.000	0.000	0.000
151	A	151	PHE	0	-0.014	-0.005	24.522	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.002	0.013	29.411	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	LEU	0	0.003	0.002	30.412	0.001	0.001	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.021	-0.007	31.617	0.004	0.004	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.007	-0.016	26.764	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	156	ALA	0	0.035	0.025	29.682	0.000	0.000	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.025	-0.020	32.073	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	ALA	0	-0.047	-0.019	29.989	0.005	0.005	0.000	0.000	0.000	0.000
159	A	159	ARG	1	0.794	0.907	24.031	0.195	0.195	0.000	0.000	0.000	0.000
160	A	160	TRP	0	-0.004	-0.009	29.694	0.002	0.002	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.007	0.028	34.160	0.008	0.008	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.050	-0.057	36.946	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.003	-0.009	40.019	0.003	0.003	0.000	0.000	0.000	0.000
164	A	164	GLY	0	0.043	0.040	40.970	0.003	0.003	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.807	-0.870	41.316	-0.073	-0.073	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.025	-0.014	39.110	0.001	0.001	0.000	0.000	0.000	0.000
167	A	167	ASN	0	0.019	0.011	40.619	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	TYR	0	0.011	-0.041	35.910	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.009	-0.012	36.269	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	170	ASN	0	0.009	-0.011	38.288	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.758	-0.841	39.322	-0.089	-0.089	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.018	0.013	35.874	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.006	-0.008	37.714	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.049	-0.025	40.156	0.004	0.004	0.000	0.000	0.000	0.000
175	A	175	MET	0	-0.015	0.014	36.810	0.002	0.002	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.008	-0.012	34.861	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.046	-0.036	38.836	0.003	0.003	0.000	0.000	0.000	0.000
178	A	178	THR	0	0.004	0.009	41.285	0.004	0.004	0.000	0.000	0.000	0.000
179	A	179	ILE	0	0.004	-0.009	35.821	0.001	0.001	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.810	0.884	39.951	0.097	0.097	0.000	0.000	0.000	0.000
181	A	181	ASN	0	-0.054	-0.030	41.683	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	LYS	1	0.811	0.924	43.699	0.076	0.076	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.025	0.000	39.180	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.010	0.019	35.995	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.777	-0.879	40.805	-0.081	-0.081	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.046	-0.031	40.910	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	187	GLN	0	-0.031	-0.011	38.189	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	188	ILE	0	0.005	0.000	35.044	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	189	ILE	0	0.029	0.023	33.536	0.009	0.009	0.000	0.000	0.000	0.000
190	A	190	ARG	1	0.807	0.900	36.901	0.085	0.085	0.000	0.000	0.000	0.000
191	A	191	PHE	0	0.017	0.005	37.666	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	SER	0	0.074	0.022	39.141	0.002	0.002	0.000	0.000	0.000	0.000
193	A	193	PRO	0	0.002	-0.004	42.602	0.001	0.001	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.096	-0.088	45.252	0.002	0.002	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.020	-0.002	44.108	0.003	0.003	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.806	-0.871	44.390	-0.078	-0.078	0.000	0.000	0.000	0.000
197	A	197	ASN	0	-0.022	-0.036	42.263	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.008	0.004	39.686	0.000	0.000	0.000	0.000	0.000	0.000
199	A	199	THR	0	0.002	-0.006	35.033	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.681	-0.798	32.680	-0.134	-0.134	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.024	-0.021	30.138	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	202	SER	0	-0.078	-0.062	28.450	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	203	TYR	0	-0.016	-0.013	28.794	-0.009	-0.009	0.000	0.000	0.000	0.000
204	A	204	HIS	0	-0.008	0.020	29.186	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	205	ILE	0	0.024	0.016	24.799	-0.022	-0.022	0.000	0.000	0.000	0.000
206	A	206	PRO	0	-0.033	-0.018	25.550	0.004	0.004	0.000	0.000	0.000	0.000
207	A	207	ALA	0	0.024	0.006	23.810	0.011	0.011	0.000	0.000	0.000	0.000
208	A	208	PHE	0	0.006	0.004	24.857	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	TYR	0	-0.033	-0.032	28.258	0.007	0.007	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.725	-0.853	27.412	-0.206	-0.206	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.006	-0.014	27.136	0.008	0.008	0.000	0.000	0.000	0.000
212	A	212	PHE	0	0.015	0.003	29.084	0.011	0.011	0.000	0.000	0.000	0.000
213	A	213	ALA	0	-0.017	-0.002	32.303	0.010	0.010	0.000	0.000	0.000	0.000
214	A	214	ASN	0	-0.002	0.000	28.406	0.019	0.019	0.000	0.000	0.000	0.000
215	A	215	ASN	0	0.032	0.011	29.980	0.012	0.012	0.000	0.000	0.000	0.000
216	A	216	VAL	0	0.002	0.033	33.929	0.009	0.009	0.000	0.000	0.000	0.000
217	A	217	THR	0	0.031	0.017	37.487	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.013	-0.010	40.142	0.001	0.001	0.000	0.000	0.000	0.000
219	A	219	GLN	0	0.076	0.023	40.836	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.051	0.036	41.020	-0.004	-0.004	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.775	-0.870	39.712	-0.104	-0.104	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.806	0.896	35.274	0.126	0.126	0.000	0.000	0.000	0.000
223	A	223	ASN	0	-0.063	-0.035	36.320	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	224	TYR	0	0.020	0.005	37.676	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	225	TRP	0	0.044	0.008	34.221	-0.007	-0.007	0.000	0.000	0.000	0.000
226	A	226	ARG	1	0.873	0.929	30.253	0.166	0.166	0.000	0.000	0.000	0.000
227	A	227	GLN	0	0.013	0.022	33.642	-0.004	-0.004	0.000	0.000	0.000	0.000
228	A	228	VAL	0	0.009	0.013	33.759	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.013	0.009	29.764	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.037	-0.030	30.532	-0.010	-0.010	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.843	0.910	32.225	0.110	0.110	0.000	0.000	0.000	0.000
232	A	232	SER	0	0.021	0.003	30.383	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.768	0.829	25.090	0.247	0.247	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.041	-0.024	28.852	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.007	0.034	31.631	0.004	0.004	0.000	0.000	0.000	0.000
236	A	236	LEU	0	0.016	0.005	25.838	0.001	0.001	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.862	0.932	26.920	0.172	0.172	0.000	0.000	0.000	0.000
238	A	238	ASN	0	-0.034	-0.008	28.624	0.000	0.000	0.000	0.000	0.000	0.000
239	A	239	HIS	0	0.015	0.014	29.209	0.001	0.001	0.000	0.000	0.000	0.000
240	A	240	PHE	0	0.021	-0.016	24.349	0.001	0.001	0.000	0.000	0.000	0.000
241	A	241	THR	0	-0.058	-0.033	28.018	0.004	0.004	0.000	0.000	0.000	0.000
242	A	242	LYS	1	0.804	0.892	29.865	0.109	0.109	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.002	0.014	28.156	0.009	0.009	0.000	0.000	0.000	0.000
244	A	244	SER	0	-0.021	0.008	27.991	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	245	GLY	0	-0.006	0.000	28.958	0.006	0.006	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.010	0.018	30.495	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	247	PRO	0	0.011	0.003	34.010	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	248	HIS	0	0.035	-0.006	31.688	0.002	0.002	0.000	0.000	0.000	0.000
249	A	249	TRP	0	-0.026	-0.019	28.995	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	250	ASN	0	0.014	0.001	24.758	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	251	LEU	0	-0.026	0.011	24.498	-0.019	-0.019	0.000	0.000	0.000	0.000
252	A	252	PRO	0	-0.010	0.004	25.583	0.008	0.008	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.016	-0.033	28.570	0.002	0.002	0.000	0.000	0.000	0.000
254	A	254	PHE	0	-0.013	-0.004	31.726	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	255	LEU	0	-0.017	-0.002	33.682	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	256	SER	0	-0.008	-0.016	34.409	0.000	0.000	0.000	0.000	0.000	0.000
257	A	257	ARG	1	0.915	0.953	36.537	0.082	0.082	0.000	0.000	0.000	0.000
258	A	258	LEU	0	0.012	0.011	37.467	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	259	ASP	-1	-0.799	-0.868	37.676	-0.100	-0.100	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.023	0.008	34.581	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.031	-0.043	34.504	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	262	PRO	0	-0.006	0.001	33.631	0.002	0.002	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.025	-0.010	36.257	0.006	0.006	0.000	0.000	0.000	0.000
264	A	264	ILE	0	-0.021	-0.016	38.653	0.000	0.000	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.026	0.028	40.527	0.004	0.004	0.000	0.000	0.000	0.000
266	A	266	TYR	0	-0.033	-0.030	41.746	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.020	-0.022	42.660	0.002	0.002	0.000	0.000	0.000	0.000
268	A	268	PHE	0	-0.004	0.001	41.901	0.001	0.001	0.000	0.000	0.000	0.000
269	A	269	ASN	0	0.014	0.002	46.547	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	270	GLY	0	0.055	0.023	46.467	0.000	0.000	0.000	0.000	0.000	0.000
271	A	271	GLN	0	-0.070	-0.024	40.567	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.045	0.022	39.402	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	ASN	0	-0.022	-0.013	35.686	0.008	0.008	0.000	0.000	0.000	0.000
274	A	274	PRO	0	0.031	0.018	38.486	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	275	GLY	0	0.037	0.014	37.313	-0.005	-0.005	0.000	0.000	0.000	0.000
276	A	276	GLN	0	0.001	-0.002	35.426	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	277	TRP	0	-0.003	-0.016	34.007	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	278	TYR	0	0.040	0.036	23.945	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	279	GLU	-1	-0.802	-0.924	30.610	-0.111	-0.111	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.048	0.025	29.450	-0.011	-0.011	0.000	0.000	0.000	0.000
281	A	281	ASN	0	0.009	0.023	29.009	-0.014	-0.014	0.000	0.000	0.000	0.000
282	A	282	ALA	0	-0.009	-0.007	28.654	-0.015	-0.015	0.000	0.000	0.000	0.000
283	A	283	TRP	0	-0.052	-0.031	24.772	-0.020	-0.020	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.859	0.903	23.825	0.141	0.141	0.000	0.000	0.000	0.000
285	A	285	VAL	0	-0.001	0.022	24.288	-0.022	-0.022	0.000	0.000	0.000	0.000
286	A	286	ILE	0	0.026	-0.005	19.637	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	287	MET	0	-0.022	0.013	19.802	-0.037	-0.037	0.000	0.000	0.000	0.000
288	A	288	ASN	0	-0.019	-0.022	20.303	-0.048	-0.048	0.000	0.000	0.000	0.000
289	A	289	VAL	0	-0.044	-0.007	19.592	-0.015	-0.015	0.000	0.000	0.000	0.000
290	A	290	GLY	0	0.023	0.009	17.126	-0.026	-0.026	0.000	0.000	0.000	0.000
291	A	291	LEU	0	-0.028	-0.009	17.379	-0.057	-0.057	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.722	-0.844	19.594	-0.312	-0.312	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.003	0.000	16.953	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	HIS	0	0.003	0.020	14.172	-0.072	-0.072	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.019	-0.005	16.584	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	296	MET	0	-0.029	-0.014	19.710	0.021	0.021	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.030	0.027	18.659	0.016	0.016	0.000	0.000	0.000	0.000
298	A	298	ALA	0	-0.007	-0.004	15.868	0.037	0.037	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.007	0.002	17.766	-0.015	-0.015	0.000	0.000	0.000	0.000
300	A	300	ALA	0	0.008	-0.010	19.559	-0.017	-0.017	0.000	0.000	0.000	0.000
301	A	301	TRP	0	0.021	0.003	20.638	0.004	0.004	0.000	0.000	0.000	0.000
302	A	302	HIS	0	0.020	-0.004	18.993	0.002	0.002	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.882	0.943	14.137	0.526	0.526	0.000	0.000	0.000	0.000
304	A	304	SER	0	-0.032	-0.012	17.575	0.009	0.009	0.000	0.000	0.000	0.000
305	A	305	ALA	0	0.022	0.010	20.338	0.011	0.011	0.000	0.000	0.000	0.000
306	A	306	VAL	0	0.002	0.004	15.999	0.023	0.023	0.000	0.000	0.000	0.000
307	A	307	ASN	0	0.035	0.020	14.893	-0.033	-0.033	0.000	0.000	0.000	0.000
308	A	308	LYS	1	0.855	0.925	17.618	0.191	0.191	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.018	0.017	21.269	0.020	0.020	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.011	-0.008	15.159	0.017	0.017	0.000	0.000	0.000	0.000
311	A	311	GLY	0	0.007	0.001	19.025	0.021	0.021	0.000	0.000	0.000	0.000
312	A	312	PHE	0	-0.011	0.001	19.957	0.025	0.025	0.000	0.000	0.000	0.000
313	A	313	LEU	0	-0.025	-0.002	20.613	0.017	0.017	0.000	0.000	0.000	0.000
314	A	314	SER	0	0.004	-0.028	17.552	0.006	0.006	0.000	0.000	0.000	0.000
315	A	315	TYR	0	0.004	0.009	20.412	0.021	0.021	0.000	0.000	0.000	0.000
316	A	316	ALA	0	0.013	0.011	23.576	0.015	0.015	0.000	0.000	0.000	0.000
317	A	317	LYS	1	0.777	0.879	18.571	0.074	0.074	0.000	0.000	0.000	0.000
318	A	318	THR	0	-0.079	-0.051	22.435	0.012	0.012	0.000	0.000	0.000	0.000
319	A	319	ASN	0	-0.056	-0.028	25.149	0.013	0.013	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.004	-0.003	27.867	0.005	0.005	0.000	0.000	0.000	0.000
321	A	321	SER	0	0.006	0.002	28.934	0.003	0.003	0.000	0.000	0.000	0.000
322	A	322	LYS	1	0.840	0.898	29.439	0.051	0.051	0.000	0.000	0.000	0.000
323	A	323	ASN	0	-0.014	0.002	23.153	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	324	CYS	0	-0.049	-0.035	23.921	-0.008	-0.008	0.000	0.000	0.000	0.000
325	A	325	TYR	0	0.086	0.040	18.887	-0.006	-0.006	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.760	-0.891	25.013	-0.062	-0.062	0.000	0.000	0.000	0.000
327	A	327	GLN	0	-0.007	-0.002	27.143	-0.018	-0.018	0.000	0.000	0.000	0.000
328	A	328	VAL	0	-0.020	0.001	28.774	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	329	TYR	0	-0.004	0.006	26.903	0.005	0.005	0.000	0.000	0.000	0.000
330	A	330	SER	0	0.040	0.018	31.499	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	331	TYR	0	-0.010	-0.005	34.093	0.004	0.004	0.000	0.000	0.000	0.000
332	A	332	GLY	0	0.035	0.028	30.376	0.004	0.004	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.028	0.020	31.086	0.003	0.003	0.000	0.000	0.000	0.000
334	A	334	ALA	0	0.021	0.009	30.814	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	335	GLN	0	-0.058	-0.038	32.380	0.007	0.007	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.022	-0.014	34.273	0.002	0.002	0.000	0.000	0.000	0.000
337	A	337	ARG	1	0.934	0.969	32.755	0.066	0.066	0.000	0.000	0.000	0.000
338	A	338	GLY	0	0.049	0.046	31.503	-0.003	-0.003	0.000	0.000	0.000	0.000
339	A	340	ALA	0	0.005	0.008	23.400	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	341	GLY	0	0.052	0.038	24.536	0.005	0.005	0.000	0.000	0.000	0.000
341	A	342	GLU	-1	-0.838	-0.949	22.244	-0.131	-0.131	0.000	0.000	0.000	0.000
342	A	343	GLY	0	-0.004	-0.010	21.518	-0.027	-0.027	0.000	0.000	0.000	0.000
343	A	344	GLN	0	-0.004	-0.010	22.532	-0.014	-0.014	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.845	0.918	18.684	0.094	0.094	0.000	0.000	0.000	0.000
345	A	346	ALA	0	0.017	0.010	17.872	-0.046	-0.046	0.000	0.000	0.000	0.000
346	A	347	ALA	0	-0.003	-0.010	18.005	-0.052	-0.052	0.000	0.000	0.000	0.000
347	A	348	ASN	0	-0.007	-0.015	17.370	-0.039	-0.039	0.000	0.000	0.000	0.000
348	A	349	ALA	0	-0.006	-0.007	13.920	-0.058	-0.058	0.000	0.000	0.000	0.000
349	A	350	VAL	0	-0.031	-0.012	13.613	-0.123	-0.123	0.000	0.000	0.000	0.000
350	A	351	ALA	0	0.017	0.015	15.502	-0.063	-0.063	0.000	0.000	0.000	0.000
351	A	352	LEU	0	-0.004	0.003	10.512	-0.029	-0.029	0.000	0.000	0.000	0.000
352	A	353	LEU	0	-0.060	-0.020	11.505	-0.159	-0.159	0.000	0.000	0.000	0.000
353	A	354	ALA	0	0.018	0.002	13.054	-0.040	-0.040	0.000	0.000	0.000	0.000
354	A	355	SER	0	-0.044	-0.018	11.928	0.053	0.053	0.000	0.000	0.000	0.000
355	A	356	THR	0	0.011	-0.005	10.843	-0.120	-0.120	0.000	0.000	0.000	0.000
356	A	357	ASN	0	-0.023	-0.008	10.797	0.083	0.083	0.000	0.000	0.000	0.000
357	A	358	ALA	0	0.075	0.023	6.210	-0.066	-0.066	0.000	0.000	0.000	0.000
358	A	359	GLY	0	0.017	0.023	7.973	0.078	0.078	0.000	0.000	0.000	0.000
359	A	360	GLN	0	0.000	-0.008	10.781	-0.013	-0.013	0.000	0.000	0.000	0.000
360	A	361	ALA	0	0.023	0.000	7.672	0.016	0.016	0.000	0.000	0.000	0.000
361	A	362	ASN	0	0.000	-0.015	7.985	0.040	0.040	0.000	0.000	0.000	0.000
362	A	363	GLU	-1	-0.808	-0.857	9.250	-0.045	-0.045	0.000	0.000	0.000	0.000
363	A	364	PHE	0	0.007	-0.012	13.098	0.003	0.003	0.000	0.000	0.000	0.000
364	A	365	PHE	0	0.034	0.018	9.522	-0.040	-0.040	0.000	0.000	0.000	0.000
365	A	366	ASN	0	-0.006	0.000	9.192	-0.004	-0.004	0.000	0.000	0.000	0.000
366	A	367	GLU	-1	-0.811	-0.874	12.603	-0.074	-0.074	0.000	0.000	0.000	0.000
367	A	368	PHE	0	-0.003	0.009	14.053	0.013	0.013	0.000	0.000	0.000	0.000
368	A	369	TRP	0	0.015	-0.017	12.234	-0.020	-0.020	0.000	0.000	0.000	0.000
369	A	370	SER	0	-0.059	-0.050	14.270	0.036	0.036	0.000	0.000	0.000	0.000
370	A	371	LEU	0	-0.017	0.019	16.627	0.026	0.026	0.000	0.000	0.000	0.000
371	A	372	SER	0	0.049	0.018	19.374	-0.011	-0.011	0.000	0.000	0.000	0.000
372	A	373	GLN	0	-0.028	-0.018	22.096	-0.007	-0.007	0.000	0.000	0.000	0.000
373	A	374	PRO	0	-0.003	0.001	23.220	0.013	0.013	0.000	0.000	0.000	0.000
374	A	375	THR	0	-0.014	-0.016	26.320	0.004	0.004	0.000	0.000	0.000	0.000
375	A	376	GLY	0	0.030	0.023	29.830	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	377	ASP	-1	-0.857	-0.927	33.352	-0.058	-0.058	0.000	0.000	0.000	0.000
377	A	378	TYR	0	-0.040	-0.052	32.138	-0.006	-0.006	0.000	0.000	0.000	0.000
378	A	379	ARG	1	0.789	0.901	29.173	0.064	0.064	0.000	0.000	0.000	0.000
379	A	380	TYR	0	0.073	0.042	29.047	-0.012	-0.012	0.000	0.000	0.000	0.000
380	A	381	TYR	0	-0.019	-0.011	28.333	-0.014	-0.014	0.000	0.000	0.000	0.000
381	A	382	ASN	0	0.050	0.013	25.804	-0.026	-0.026	0.000	0.000	0.000	0.000
382	A	383	GLY	0	0.046	0.018	24.526	-0.018	-0.018	0.000	0.000	0.000	0.000
383	A	384	SER	0	-0.028	-0.023	24.802	-0.013	-0.013	0.000	0.000	0.000	0.000
384	A	385	LEU	0	-0.015	-0.002	22.980	-0.020	-0.020	0.000	0.000	0.000	0.000
385	A	386	TYR	0	-0.007	-0.014	19.597	-0.042	-0.042	0.000	0.000	0.000	0.000
386	A	387	MET	0	-0.012	0.017	19.901	-0.026	-0.026	0.000	0.000	0.000	0.000
387	A	388	LEU	0	0.023	0.011	20.658	-0.029	-0.029	0.000	0.000	0.000	0.000
388	A	389	ALA	0	-0.009	0.008	17.078	-0.043	-0.043	0.000	0.000	0.000	0.000
389	A	390	MET	0	-0.010	-0.001	15.465	-0.080	-0.080	0.000	0.000	0.000	0.000
390	A	391	LEU	0	0.013	0.046	15.788	-0.057	-0.057	0.000	0.000	0.000	0.000
391	A	392	HIS	1	0.819	0.893	16.175	0.368	0.368	0.000	0.000	0.000	0.000
392	A	393	VAL	0	-0.010	0.002	11.461	-0.090	-0.090	0.000	0.000	0.000	0.000
393	A	394	SER	0	-0.023	-0.020	10.939	-0.155	-0.155	0.000	0.000	0.000	0.000
394	A	395	GLY	0	0.041	0.034	12.956	0.015	0.015	0.000	0.000	0.000	0.000
395	A	396	ASN	0	-0.085	-0.070	13.958	0.080	0.080	0.000	0.000	0.000	0.000
396	A	397	PHE	0	0.003	-0.010	17.559	0.047	0.047	0.000	0.000	0.000	0.000
397	A	398	LYS	1	0.898	0.943	17.072	0.369	0.369	0.000	0.000	0.000	0.000
398	A	399	PHE	0	-0.011	-0.013	21.068	0.020	0.020	0.000	0.000	0.000	0.000
399	A	400	TYR	0	0.038	0.015	22.152	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	401	ASN	0	0.040	0.053	26.491	0.007	0.007	0.000	0.000	0.000	0.000
401	A	402	ASN	0	0.009	0.016	29.147	0.012	0.012	0.000	0.000	0.000	0.000
402	A	403	THR	0	-0.009	0.002	32.409	-0.001	-0.001	0.000	0.000	0.000	0.000

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