FMO DATABASE

FMODB ID: QY3ZY

Calculation Name: 3H2G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3H2G

Chain ID: A

ChEMBL ID:

UniProt ID: Q5H5J0

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	385
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6446022.684956
FMO2-HF: Nuclear repulsion	6299349.437315
FMO2-HF: Total energy	-146673.247641
FMO2-MP2: Total energy	-147102.41953

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-2.755	0.768	1.741	-1.789	-3.473	0.002

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : -0.018

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	4	ARG	1	0.909	0.928	3.809	-0.059	1.323	-0.010	-0.601	-0.770	0.003
4	A	5	GLY	0	-0.010	-0.005	6.082	0.462	0.462	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.070	-0.044	2.589	-0.398	0.667	0.438	-0.416	-1.088	-0.001
6	A	7	LEU	0	-0.001	-0.005	4.847	-0.179	-0.130	-0.001	-0.002	-0.046	0.000
7	A	8	LEU	0	-0.066	-0.021	3.164	-0.336	0.122	0.040	-0.090	-0.409	0.000
8	A	9	THR	0	-0.041	-0.031	7.064	0.145	0.145	0.000	0.000	0.000	0.000
9	A	10	SER	0	0.030	0.002	10.848	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.008	-0.008	13.884	0.046	0.046	0.000	0.000	0.000	0.000
11	A	12	PHE	0	-0.011	-0.009	17.579	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.035	-0.002	20.867	0.012	0.012	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.037	0.016	23.492	0.014	0.014	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.044	-0.032	25.965	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	16	TYR	0	0.032	0.042	28.060	0.006	0.006	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.039	0.008	31.630	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.852	0.908	34.431	0.048	0.048	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.835	-0.905	35.883	-0.051	-0.051	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.003	0.011	35.805	0.000	0.000	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.022	0.005	31.828	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.004	-0.015	36.181	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.029	-0.007	39.471	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	MET	0	-0.006	0.003	33.764	0.000	0.000	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.041	-0.006	36.543	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.066	-0.023	39.910	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.056	-0.015	41.335	0.002	0.002	0.000	0.000	0.000	0.000
27	A	37	PRO	0	0.003	-0.020	44.683	0.000	0.000	0.000	0.000	0.000	0.000
28	A	38	GLU	-1	-0.789	-0.859	37.027	-0.078	-0.078	0.000	0.000	0.000	0.000
29	A	39	GLN	0	0.002	0.003	40.520	0.001	0.001	0.000	0.000	0.000	0.000
30	A	40	ALA	0	0.017	0.025	35.265	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	41	LYS	1	0.894	0.932	33.963	0.067	0.067	0.000	0.000	0.000	0.000
32	A	42	CYS	0	-0.219	-0.078	30.957	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	43	ASN	0	0.022	0.003	31.113	0.000	0.000	0.000	0.000	0.000	0.000
34	A	44	VAL	0	0.009	-0.004	26.767	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	45	ARG	1	0.926	0.981	21.844	0.092	0.092	0.000	0.000	0.000	0.000
36	A	46	VAL	0	0.031	0.012	22.601	-0.010	-0.010	0.000	0.000	0.000	0.000
37	A	47	ALA	0	-0.030	-0.018	18.418	0.012	0.012	0.000	0.000	0.000	0.000
38	A	48	GLU	-1	-0.744	-0.852	16.863	-0.226	-0.226	0.000	0.000	0.000	0.000
39	A	49	PHE	0	-0.043	-0.028	11.193	0.029	0.029	0.000	0.000	0.000	0.000
40	A	50	THR	0	0.026	0.032	9.365	0.003	0.003	0.000	0.000	0.000	0.000
41	A	51	TYR	0	-0.033	-0.031	6.730	0.114	0.114	0.000	0.000	0.000	0.000
42	A	52	ALA	0	0.026	0.019	2.498	-0.558	-0.250	1.276	-0.631	-0.952	0.000
43	A	53	THR	0	-0.043	-0.060	4.326	0.206	0.330	-0.001	-0.031	-0.091	0.000
44	A	54	ILE	0	-0.028	-0.017	6.511	-0.497	-0.497	0.000	0.000	0.000	0.000
45	A	55	GLY	0	0.028	0.011	9.148	0.154	0.154	0.000	0.000	0.000	0.000
46	A	56	VAL	0	-0.046	-0.041	11.939	0.001	0.001	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.910	-0.945	13.753	-0.249	-0.249	0.000	0.000	0.000	0.000
48	A	58	GLY	0	-0.067	-0.027	11.157	0.043	0.043	0.000	0.000	0.000	0.000
49	A	59	GLU	-1	-0.769	-0.855	8.821	-0.786	-0.786	0.000	0.000	0.000	0.000
50	A	60	PRO	0	-0.020	-0.014	4.231	-0.358	-0.221	-0.001	-0.018	-0.117	0.000
51	A	61	ALA	0	0.016	0.014	6.161	0.480	0.480	0.000	0.000	0.000	0.000
52	A	62	THR	0	-0.001	-0.009	5.711	-0.459	-0.459	0.000	0.000	0.000	0.000
53	A	63	ALA	0	0.020	0.027	7.839	0.184	0.184	0.000	0.000	0.000	0.000
54	A	64	SER	0	0.012	-0.020	10.206	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	65	GLY	0	0.044	0.016	12.922	-0.018	-0.018	0.000	0.000	0.000	0.000
56	A	66	VAL	0	-0.047	-0.007	15.212	0.026	0.026	0.000	0.000	0.000	0.000
57	A	67	LEU	0	-0.005	-0.014	16.547	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	68	LEU	0	-0.016	0.005	19.277	0.018	0.018	0.000	0.000	0.000	0.000
59	A	69	ILE	0	-0.011	-0.024	19.834	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	70	PRO	0	0.016	0.034	23.876	0.007	0.007	0.000	0.000	0.000	0.000
61	A	71	GLY	0	0.070	0.021	27.017	0.002	0.002	0.000	0.000	0.000	0.000
62	A	72	GLY	0	0.008	-0.008	29.535	0.000	0.000	0.000	0.000	0.000	0.000
63	A	73	GLU	-1	-0.804	-0.877	33.162	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	74	ARG	1	0.876	0.934	36.293	0.045	0.045	0.000	0.000	0.000	0.000
65	A	76	SER	0	0.070	0.063	31.380	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	77	GLY	0	-0.001	0.019	28.617	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	78	PRO	0	-0.060	-0.050	27.052	0.005	0.005	0.000	0.000	0.000	0.000
68	A	79	TYR	0	-0.018	-0.034	25.094	0.001	0.001	0.000	0.000	0.000	0.000
69	A	80	PRO	0	-0.038	0.004	25.125	-0.004	-0.004	0.000	0.000	0.000	0.000
70	A	81	LEU	0	-0.013	-0.012	17.973	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	82	LEU	0	0.000	-0.004	22.619	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	83	GLY	0	0.001	-0.005	19.948	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	84	TRP	0	0.000	-0.020	20.328	0.021	0.021	0.000	0.000	0.000	0.000
74	A	85	GLY	0	0.040	0.018	20.358	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	86	HIS	1	0.781	0.884	19.339	0.304	0.304	0.000	0.000	0.000	0.000
76	A	87	PRO	0	0.024	0.016	23.492	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	88	THR	0	0.050	0.037	24.774	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.820	-0.896	22.897	-0.174	-0.174	0.000	0.000	0.000	0.000
79	A	90	ALA	0	0.019	0.030	23.934	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	91	LEU	0	-0.034	0.001	24.726	0.000	0.000	0.000	0.000	0.000	0.000
81	A	92	ARG	1	0.865	0.911	19.144	0.245	0.245	0.000	0.000	0.000	0.000
82	A	93	ALA	0	-0.009	-0.024	20.004	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	94	GLN	0	-0.027	-0.002	20.638	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	95	GLU	-1	-0.771	-0.883	17.922	-0.284	-0.284	0.000	0.000	0.000	0.000
85	A	96	GLN	0	-0.022	-0.043	18.958	0.041	0.041	0.000	0.000	0.000	0.000
86	A	97	ALA	0	-0.005	-0.007	19.527	0.019	0.019	0.000	0.000	0.000	0.000
87	A	98	LYS	1	0.743	0.836	18.659	0.232	0.232	0.000	0.000	0.000	0.000
88	A	99	GLU	-1	-0.812	-0.875	23.452	-0.129	-0.129	0.000	0.000	0.000	0.000
89	A	100	ILE	0	0.008	-0.001	24.081	0.014	0.014	0.000	0.000	0.000	0.000
90	A	101	ARG	1	0.798	0.888	23.913	0.139	0.139	0.000	0.000	0.000	0.000
91	A	102	ASP	-1	-0.841	-0.919	27.256	-0.111	-0.111	0.000	0.000	0.000	0.000
92	A	103	ALA	0	-0.013	0.009	29.404	0.009	0.009	0.000	0.000	0.000	0.000
93	A	104	LYS	1	0.885	0.933	30.730	0.082	0.082	0.000	0.000	0.000	0.000
94	A	105	GLY	0	-0.029	-0.025	29.994	0.005	0.005	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.911	-0.952	31.005	-0.091	-0.091	0.000	0.000	0.000	0.000
96	A	107	ASP	-1	-0.738	-0.880	28.216	-0.149	-0.149	0.000	0.000	0.000	0.000
97	A	108	PRO	0	0.003	0.008	30.521	0.001	0.001	0.000	0.000	0.000	0.000
98	A	109	LEU	0	-0.016	-0.005	24.229	0.002	0.002	0.000	0.000	0.000	0.000
99	A	110	VAL	0	-0.024	-0.024	27.434	0.000	0.000	0.000	0.000	0.000	0.000
100	A	111	THR	0	0.038	-0.004	29.288	0.004	0.004	0.000	0.000	0.000	0.000
101	A	112	ARG	1	0.840	0.929	31.994	0.089	0.089	0.000	0.000	0.000	0.000
102	A	113	LEU	0	0.027	0.021	27.643	0.002	0.002	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.045	0.024	26.659	0.005	0.005	0.000	0.000	0.000	0.000
104	A	115	SER	0	-0.042	-0.033	28.375	0.005	0.005	0.000	0.000	0.000	0.000
105	A	116	GLN	0	-0.012	-0.031	31.429	0.010	0.010	0.000	0.000	0.000	0.000
106	A	117	GLY	0	-0.014	-0.016	29.714	0.004	0.004	0.000	0.000	0.000	0.000
107	A	118	TYR	0	-0.067	-0.074	26.800	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	119	VAL	0	0.007	0.007	20.829	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	120	VAL	0	-0.008	0.004	22.432	-0.007	-0.007	0.000	0.000	0.000	0.000
110	A	121	VAL	0	0.000	-0.002	15.869	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	122	GLY	0	0.056	0.041	18.251	0.004	0.004	0.000	0.000	0.000	0.000
112	A	123	SER	0	-0.009	0.001	13.508	0.000	0.000	0.000	0.000	0.000	0.000
113	A	124	ASP	-1	-0.739	-0.854	15.377	-0.292	-0.292	0.000	0.000	0.000	0.000
114	A	125	TYR	0	-0.037	-0.012	15.451	0.029	0.029	0.000	0.000	0.000	0.000
115	A	126	LEU	0	0.031	0.022	11.209	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	127	GLY	0	0.016	0.002	14.373	0.061	0.061	0.000	0.000	0.000	0.000
117	A	128	LEU	0	-0.049	-0.016	16.134	0.052	0.052	0.000	0.000	0.000	0.000
118	A	129	GLY	0	0.029	0.029	15.839	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	130	LYS	1	0.761	0.848	13.133	0.293	0.293	0.000	0.000	0.000	0.000
120	A	131	SER	0	-0.055	-0.025	11.726	-0.038	-0.038	0.000	0.000	0.000	0.000
121	A	132	ASN	0	-0.010	0.000	8.168	0.020	0.020	0.000	0.000	0.000	0.000
122	A	133	TYR	0	-0.064	-0.049	11.631	0.047	0.047	0.000	0.000	0.000	0.000
123	A	134	ALA	0	0.027	0.005	13.573	0.050	0.050	0.000	0.000	0.000	0.000
124	A	135	TYR	0	0.021	0.016	16.787	0.051	0.051	0.000	0.000	0.000	0.000
125	A	136	HIS	0	0.061	0.026	17.479	-0.019	-0.019	0.000	0.000	0.000	0.000
126	A	137	PRO	0	-0.011	0.000	16.864	0.036	0.036	0.000	0.000	0.000	0.000
127	A	138	TYR	0	-0.036	-0.041	20.062	0.001	0.001	0.000	0.000	0.000	0.000
128	A	139	LEU	0	-0.015	-0.008	22.977	0.014	0.014	0.000	0.000	0.000	0.000
129	A	140	HIS	0	0.058	0.072	18.031	-0.013	-0.013	0.000	0.000	0.000	0.000
130	A	141	SER	0	-0.007	-0.043	20.089	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	142	ALA	0	-0.017	0.000	17.721	-0.015	-0.015	0.000	0.000	0.000	0.000
132	A	143	SER	0	0.053	0.003	15.235	-0.041	-0.041	0.000	0.000	0.000	0.000
133	A	144	GLU	-1	-0.754	-0.846	15.441	-0.312	-0.312	0.000	0.000	0.000	0.000
134	A	145	ALA	0	0.032	0.029	17.107	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	146	SER	0	-0.024	-0.017	12.250	0.006	0.006	0.000	0.000	0.000	0.000
136	A	147	ALA	0	0.044	0.029	11.970	-0.087	-0.087	0.000	0.000	0.000	0.000
137	A	148	THR	0	0.015	-0.002	12.937	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	149	ILE	0	0.008	-0.003	12.844	0.012	0.012	0.000	0.000	0.000	0.000
139	A	150	ASP	-1	-0.754	-0.831	8.656	-1.202	-1.202	0.000	0.000	0.000	0.000
140	A	151	ALA	0	0.003	0.016	10.232	-0.015	-0.015	0.000	0.000	0.000	0.000
141	A	152	MET	0	-0.011	-0.006	12.392	0.058	0.058	0.000	0.000	0.000	0.000
142	A	153	ARG	1	0.754	0.853	10.133	0.680	0.680	0.000	0.000	0.000	0.000
143	A	154	ALA	0	0.043	0.025	8.988	0.074	0.074	0.000	0.000	0.000	0.000
144	A	155	ALA	0	0.019	0.003	10.384	0.088	0.088	0.000	0.000	0.000	0.000
145	A	156	ARG	1	0.867	0.927	13.884	0.289	0.289	0.000	0.000	0.000	0.000
146	A	157	SER	0	0.000	0.017	10.477	0.058	0.058	0.000	0.000	0.000	0.000
147	A	158	VAL	0	-0.031	-0.013	12.662	0.051	0.051	0.000	0.000	0.000	0.000
148	A	159	LEU	0	-0.007	-0.018	14.619	0.034	0.034	0.000	0.000	0.000	0.000
149	A	160	GLN	0	-0.008	-0.008	14.039	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	161	HIS	0	-0.030	-0.003	15.144	0.027	0.027	0.000	0.000	0.000	0.000
151	A	162	LEU	0	-0.063	-0.033	17.167	0.014	0.014	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.914	0.965	19.801	0.009	0.009	0.000	0.000	0.000	0.000
153	A	164	THR	0	-0.011	-0.001	21.028	0.000	0.000	0.000	0.000	0.000	0.000
154	A	165	PRO	0	0.005	0.010	22.238	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	166	LEU	0	0.047	0.027	19.288	-0.006	-0.006	0.000	0.000	0.000	0.000
156	A	167	SER	0	0.014	-0.009	23.777	0.005	0.005	0.000	0.000	0.000	0.000
157	A	168	GLY	0	-0.001	0.005	22.930	0.008	0.008	0.000	0.000	0.000	0.000
158	A	169	LYS	1	0.883	0.954	23.664	0.074	0.074	0.000	0.000	0.000	0.000
159	A	170	VAL	0	-0.018	-0.010	20.578	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	171	MET	0	-0.042	-0.004	23.603	0.011	0.011	0.000	0.000	0.000	0.000
161	A	172	LEU	0	0.027	0.018	20.476	-0.020	-0.020	0.000	0.000	0.000	0.000
162	A	173	SER	0	-0.014	-0.018	24.132	0.019	0.019	0.000	0.000	0.000	0.000
163	A	174	GLY	0	0.053	0.016	24.238	-0.021	-0.021	0.000	0.000	0.000	0.000
164	A	175	TYR	0	0.008	0.008	25.918	0.010	0.010	0.000	0.000	0.000	0.000
165	A	176	SER	0	-0.001	-0.009	27.402	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	177	GLN	0	-0.026	-0.028	21.940	0.010	0.010	0.000	0.000	0.000	0.000
167	A	178	GLY	0	0.036	0.013	23.719	-0.014	-0.014	0.000	0.000	0.000	0.000
168	A	179	GLY	0	0.015	0.012	24.693	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	180	HIS	1	0.772	0.857	23.861	0.220	0.220	0.000	0.000	0.000	0.000
170	A	181	THR	0	0.029	0.006	19.827	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	182	ALA	0	-0.007	0.009	21.840	-0.016	-0.016	0.000	0.000	0.000	0.000
172	A	183	MET	0	0.007	0.018	23.659	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	184	ALA	0	0.001	0.006	21.790	0.004	0.004	0.000	0.000	0.000	0.000
174	A	185	THR	0	-0.019	-0.036	18.362	-0.027	-0.027	0.000	0.000	0.000	0.000
175	A	186	GLN	0	-0.046	-0.018	20.559	-0.007	-0.007	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.899	0.963	23.502	0.205	0.205	0.000	0.000	0.000	0.000
177	A	188	GLU	-1	-0.878	-0.924	17.478	-0.323	-0.323	0.000	0.000	0.000	0.000
178	A	189	ILE	0	-0.010	-0.017	18.562	0.002	0.002	0.000	0.000	0.000	0.000
179	A	190	GLU	-1	-0.768	-0.862	20.686	-0.129	-0.129	0.000	0.000	0.000	0.000
180	A	191	ALA	0	-0.037	-0.005	22.590	0.016	0.016	0.000	0.000	0.000	0.000
181	A	192	HIS	0	-0.058	-0.035	18.851	0.035	0.035	0.000	0.000	0.000	0.000
182	A	193	LEU	0	-0.064	-0.029	15.383	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	194	SER	0	0.063	0.030	19.399	0.000	0.000	0.000	0.000	0.000	0.000
184	A	195	LYS	1	0.935	0.971	20.581	0.072	0.072	0.000	0.000	0.000	0.000
185	A	196	GLU	-1	-0.823	-0.869	13.893	-0.386	-0.386	0.000	0.000	0.000	0.000
186	A	197	PHE	0	0.014	-0.004	14.564	0.004	0.004	0.000	0.000	0.000	0.000
187	A	198	HIS	0	0.034	0.029	20.374	0.002	0.002	0.000	0.000	0.000	0.000
188	A	199	LEU	0	0.008	0.004	23.247	0.002	0.002	0.000	0.000	0.000	0.000
189	A	200	VAL	0	-0.023	-0.009	25.102	0.012	0.012	0.000	0.000	0.000	0.000
190	A	201	ALA	0	0.024	0.003	27.514	0.010	0.010	0.000	0.000	0.000	0.000
191	A	202	SER	0	-0.009	-0.008	27.055	-0.016	-0.016	0.000	0.000	0.000	0.000
192	A	203	ALA	0	0.028	0.002	28.045	0.011	0.011	0.000	0.000	0.000	0.000
193	A	204	PRO	0	-0.042	-0.001	27.650	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	205	ILE	0	-0.001	-0.008	29.138	0.011	0.011	0.000	0.000	0.000	0.000
195	A	206	SER	0	0.016	-0.028	30.557	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	207	GLY	0	0.035	0.021	29.756	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	208	PRO	0	-0.026	-0.009	28.999	0.007	0.007	0.000	0.000	0.000	0.000
198	A	209	TYR	0	0.043	-0.002	29.226	-0.008	-0.008	0.000	0.000	0.000	0.000
199	A	210	ALA	0	-0.006	0.012	31.034	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.024	0.025	27.817	0.007	0.007	0.000	0.000	0.000	0.000
201	A	212	GLU	-1	-0.803	-0.904	31.852	-0.099	-0.099	0.000	0.000	0.000	0.000
202	A	213	GLN	0	-0.042	-0.046	33.993	0.005	0.005	0.000	0.000	0.000	0.000
203	A	214	THR	0	0.005	0.002	34.277	0.006	0.006	0.000	0.000	0.000	0.000
204	A	215	PHE	0	-0.015	-0.016	31.174	0.003	0.003	0.000	0.000	0.000	0.000
205	A	216	LEU	0	-0.042	-0.011	36.305	0.006	0.006	0.000	0.000	0.000	0.000
206	A	217	ASP	-1	-0.822	-0.879	39.444	-0.081	-0.081	0.000	0.000	0.000	0.000
207	A	218	SER	0	-0.006	0.002	38.686	0.005	0.005	0.000	0.000	0.000	0.000
208	A	219	TRP	0	-0.032	0.006	36.118	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	220	SER	0	-0.030	-0.010	40.898	0.000	0.000	0.000	0.000	0.000	0.000
210	A	221	GLY	0	0.039	0.014	42.079	0.002	0.002	0.000	0.000	0.000	0.000
211	A	222	SER	0	-0.057	-0.021	43.104	0.000	0.000	0.000	0.000	0.000	0.000
212	A	223	ASN	0	-0.003	-0.024	40.592	0.002	0.002	0.000	0.000	0.000	0.000
213	A	224	ALA	0	-0.025	-0.024	44.201	0.002	0.002	0.000	0.000	0.000	0.000
214	A	225	VAL	0	-0.049	-0.001	42.492	0.003	0.003	0.000	0.000	0.000	0.000
215	A	226	GLY	0	0.085	0.028	44.540	0.003	0.003	0.000	0.000	0.000	0.000
216	A	227	GLU	-1	-0.852	-0.904	43.580	-0.074	-0.074	0.000	0.000	0.000	0.000
217	A	228	ASN	0	-0.015	-0.007	37.266	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	229	THR	0	-0.004	-0.042	39.926	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	230	PHE	0	-0.039	-0.012	35.293	0.000	0.000	0.000	0.000	0.000	0.000
220	A	231	GLY	0	0.021	0.007	35.423	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	232	ILE	0	0.011	0.013	35.789	-0.005	-0.005	0.000	0.000	0.000	0.000
222	A	233	LEU	0	0.002	0.024	32.947	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	234	LEU	0	0.001	-0.006	30.543	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	235	GLY	0	0.025	0.009	30.913	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	236	SER	0	0.011	-0.010	32.011	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	237	TYR	0	-0.054	-0.045	23.427	-0.011	-0.011	0.000	0.000	0.000	0.000
227	A	238	ALA	0	-0.005	-0.006	27.190	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	239	ILE	0	-0.001	0.005	27.840	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	240	VAL	0	0.027	0.016	25.611	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	241	ALA	0	-0.007	0.005	23.423	-0.011	-0.011	0.000	0.000	0.000	0.000
231	A	242	MET	0	-0.032	-0.004	23.399	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	243	GLN	0	0.079	0.061	25.146	0.000	0.000	0.000	0.000	0.000	0.000
233	A	244	HIS	0	0.003	0.003	20.954	-0.006	-0.006	0.000	0.000	0.000	0.000
234	A	245	THR	0	-0.055	-0.046	19.870	-0.024	-0.024	0.000	0.000	0.000	0.000
235	A	246	TYR	0	-0.035	-0.031	21.045	-0.015	-0.015	0.000	0.000	0.000	0.000
236	A	247	LYS	1	0.794	0.925	19.048	0.275	0.275	0.000	0.000	0.000	0.000
237	A	248	ASN	0	-0.043	-0.045	25.209	0.006	0.006	0.000	0.000	0.000	0.000
238	A	249	ILE	0	-0.040	-0.014	28.588	0.010	0.010	0.000	0.000	0.000	0.000
239	A	250	TYR	0	-0.103	-0.090	28.802	0.010	0.010	0.000	0.000	0.000	0.000
240	A	251	LEU	0	-0.029	-0.004	29.824	-0.007	-0.007	0.000	0.000	0.000	0.000
241	A	252	GLU	-1	-0.903	-0.961	30.636	-0.078	-0.078	0.000	0.000	0.000	0.000
242	A	253	PRO	0	0.042	0.016	30.718	0.003	0.003	0.000	0.000	0.000	0.000
243	A	254	GLY	0	0.014	0.014	33.250	0.001	0.001	0.000	0.000	0.000	0.000
244	A	255	GLN	0	0.025	0.014	34.573	0.002	0.002	0.000	0.000	0.000	0.000
245	A	256	VAL	0	-0.016	-0.006	33.956	0.002	0.002	0.000	0.000	0.000	0.000
246	A	257	PHE	0	-0.035	-0.019	32.313	0.002	0.002	0.000	0.000	0.000	0.000
247	A	258	GLN	0	-0.025	-0.015	37.686	0.005	0.005	0.000	0.000	0.000	0.000
248	A	259	ASP	-1	-0.928	-0.945	39.562	-0.066	-0.066	0.000	0.000	0.000	0.000
249	A	260	PRO	0	0.012	-0.013	40.080	0.002	0.002	0.000	0.000	0.000	0.000
250	A	261	TRP	0	0.031	-0.011	37.310	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	262	ALA	0	-0.009	0.003	35.242	-0.006	-0.006	0.000	0.000	0.000	0.000
252	A	263	ALA	0	-0.010	-0.008	33.721	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	264	LYS	1	0.864	0.930	33.113	0.089	0.089	0.000	0.000	0.000	0.000
254	A	265	VAL	0	0.014	0.012	31.233	-0.006	-0.006	0.000	0.000	0.000	0.000
255	A	266	GLU	-1	-0.819	-0.897	27.017	-0.150	-0.150	0.000	0.000	0.000	0.000
256	A	267	PRO	0	-0.051	-0.031	26.550	-0.013	-0.013	0.000	0.000	0.000	0.000
257	A	268	LEU	0	-0.023	-0.010	27.045	-0.005	-0.005	0.000	0.000	0.000	0.000
258	A	269	PHE	0	-0.044	0.006	26.272	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	270	PRO	0	0.014	0.009	21.011	-0.008	-0.008	0.000	0.000	0.000	0.000
260	A	271	GLY	0	0.035	0.006	24.258	0.001	0.001	0.000	0.000	0.000	0.000
261	A	272	LYS	1	0.898	0.930	24.197	0.144	0.144	0.000	0.000	0.000	0.000
262	A	273	GLN	0	0.008	-0.001	27.551	0.006	0.006	0.000	0.000	0.000	0.000
263	A	274	SER	0	0.062	0.040	28.516	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	275	LEU	0	0.075	0.009	29.121	0.006	0.006	0.000	0.000	0.000	0.000
265	A	276	THR	0	-0.009	-0.006	31.473	0.005	0.005	0.000	0.000	0.000	0.000
266	A	277	ASP	-1	-0.839	-0.894	32.873	-0.098	-0.098	0.000	0.000	0.000	0.000
267	A	278	MET	0	-0.052	-0.027	29.562	0.007	0.007	0.000	0.000	0.000	0.000
268	A	279	PHE	0	-0.015	-0.017	35.113	0.005	0.005	0.000	0.000	0.000	0.000
269	A	280	LEU	0	-0.029	-0.001	37.454	0.004	0.004	0.000	0.000	0.000	0.000
270	A	281	ASN	0	-0.069	-0.048	37.288	0.008	0.008	0.000	0.000	0.000	0.000
271	A	282	ASP	-1	-0.916	-0.933	40.091	-0.071	-0.071	0.000	0.000	0.000	0.000
272	A	283	THR	0	-0.039	-0.013	34.688	0.001	0.001	0.000	0.000	0.000	0.000
273	A	284	LEU	0	-0.050	-0.029	33.768	0.000	0.000	0.000	0.000	0.000	0.000
274	A	285	PRO	0	0.020	0.017	38.319	0.002	0.002	0.000	0.000	0.000	0.000
275	A	286	SER	0	0.045	-0.011	40.409	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	287	ILE	0	0.021	0.005	40.007	0.001	0.001	0.000	0.000	0.000	0.000
277	A	288	ASP	-1	-0.765	-0.824	42.639	-0.064	-0.064	0.000	0.000	0.000	0.000
278	A	289	LYS	1	0.797	0.880	44.702	0.066	0.066	0.000	0.000	0.000	0.000
279	A	290	VAL	0	0.084	0.045	40.857	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	291	LYS	1	0.911	0.950	42.861	0.057	0.057	0.000	0.000	0.000	0.000
281	A	292	SER	0	-0.071	-0.031	44.977	0.002	0.002	0.000	0.000	0.000	0.000
282	A	293	TYR	0	-0.017	-0.015	34.818	0.001	0.001	0.000	0.000	0.000	0.000
283	A	294	PHE	0	0.034	0.012	35.488	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	295	GLN	0	0.008	0.013	39.844	0.008	0.008	0.000	0.000	0.000	0.000
285	A	296	PRO	0	0.030	0.000	41.791	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	297	GLY	0	-0.004	0.009	43.510	0.000	0.000	0.000	0.000	0.000	0.000
287	A	298	PHE	0	0.076	0.028	34.861	0.000	0.000	0.000	0.000	0.000	0.000
288	A	299	TYR	0	-0.051	-0.038	40.316	0.001	0.001	0.000	0.000	0.000	0.000
289	A	300	SER	0	0.001	-0.002	41.939	0.000	0.000	0.000	0.000	0.000	0.000
290	A	301	ASP	-1	-0.789	-0.870	39.769	-0.077	-0.077	0.000	0.000	0.000	0.000
291	A	302	PHE	0	0.019	0.016	34.702	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	303	PRO	0	0.001	-0.013	39.689	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	304	SER	0	-0.079	-0.046	42.064	0.002	0.002	0.000	0.000	0.000	0.000
294	A	305	ASN	0	-0.007	-0.009	40.832	0.003	0.003	0.000	0.000	0.000	0.000
295	A	306	PRO	0	0.007	0.000	38.608	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	307	ALA	0	-0.007	0.002	36.823	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	308	ASN	0	-0.027	-0.010	35.676	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	309	PRO	0	0.062	0.017	31.869	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	310	PHE	0	0.035	0.023	29.706	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	311	ARG	1	0.830	0.901	31.517	0.080	0.080	0.000	0.000	0.000	0.000
301	A	312	GLN	0	-0.033	-0.029	31.305	-0.008	-0.008	0.000	0.000	0.000	0.000
302	A	313	ASP	-1	-0.791	-0.887	27.275	-0.165	-0.165	0.000	0.000	0.000	0.000
303	A	314	LEU	0	-0.031	-0.014	27.807	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	315	ALA	0	-0.001	0.002	29.645	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	316	ARG	1	0.833	0.927	25.837	0.150	0.150	0.000	0.000	0.000	0.000
306	A	317	ASN	0	-0.027	-0.005	23.851	-0.033	-0.033	0.000	0.000	0.000	0.000
307	A	318	ASN	0	0.048	0.055	26.723	-0.004	-0.004	0.000	0.000	0.000	0.000
308	A	319	LEU	0	-0.067	-0.045	24.933	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	320	LEU	0	0.041	0.010	28.927	0.004	0.004	0.000	0.000	0.000	0.000
310	A	321	GLU	-1	-0.881	-0.929	31.435	-0.096	-0.096	0.000	0.000	0.000	0.000
311	A	322	TRP	0	-0.055	-0.037	27.548	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	323	ALA	0	0.034	0.008	31.055	0.005	0.005	0.000	0.000	0.000	0.000
313	A	324	PRO	0	-0.045	0.001	29.791	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	325	GLN	0	0.035	0.024	29.218	0.011	0.011	0.000	0.000	0.000	0.000
315	A	326	THR	0	-0.068	-0.057	27.485	0.006	0.006	0.000	0.000	0.000	0.000
316	A	327	PRO	0	-0.023	0.009	30.056	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	328	THR	0	0.009	-0.025	30.356	-0.012	-0.012	0.000	0.000	0.000	0.000
318	A	329	LEU	0	-0.056	-0.019	32.215	0.008	0.008	0.000	0.000	0.000	0.000
319	A	330	LEU	0	-0.015	0.007	31.895	-0.007	-0.007	0.000	0.000	0.000	0.000
320	A	331	CYS	0	-0.003	-0.001	33.604	0.012	0.012	0.000	0.000	0.000	0.000
321	A	332	GLY	0	0.057	0.017	34.576	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	333	SER	0	0.050	0.034	36.994	0.005	0.005	0.000	0.000	0.000	0.000
323	A	334	SER	0	-0.047	-0.051	40.302	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	335	ASN	0	-0.010	0.008	42.683	0.001	0.001	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.782	-0.889	36.681	-0.105	-0.105	0.000	0.000	0.000	0.000
326	A	337	ALA	0	0.042	0.017	40.277	0.000	0.000	0.000	0.000	0.000	0.000
327	A	338	THR	0	-0.034	-0.006	34.643	0.000	0.000	0.000	0.000	0.000	0.000
328	A	339	VAL	0	-0.067	-0.040	32.567	-0.005	-0.005	0.000	0.000	0.000	0.000
329	A	340	PRO	0	0.033	0.033	35.945	0.002	0.002	0.000	0.000	0.000	0.000
330	A	341	LEU	0	0.049	0.029	37.598	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	342	LYS	1	0.888	0.922	38.934	0.082	0.082	0.000	0.000	0.000	0.000
332	A	343	ASN	0	-0.016	-0.002	34.319	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	344	ALA	0	0.032	0.009	35.381	-0.003	-0.003	0.000	0.000	0.000	0.000
334	A	345	GLN	0	0.008	0.005	36.356	0.000	0.000	0.000	0.000	0.000	0.000
335	A	346	THR	0	-0.021	-0.023	37.266	0.004	0.004	0.000	0.000	0.000	0.000
336	A	347	ALA	0	0.000	0.005	33.558	0.001	0.001	0.000	0.000	0.000	0.000
337	A	348	ILE	0	0.008	0.004	35.470	0.001	0.001	0.000	0.000	0.000	0.000
338	A	349	ALA	0	0.006	0.014	37.529	0.003	0.003	0.000	0.000	0.000	0.000
339	A	350	SER	0	-0.025	-0.030	35.701	0.003	0.003	0.000	0.000	0.000	0.000
340	A	351	PHE	0	-0.011	-0.023	31.354	0.000	0.000	0.000	0.000	0.000	0.000
341	A	352	GLN	0	0.005	0.008	36.029	0.004	0.004	0.000	0.000	0.000	0.000
342	A	353	GLN	0	-0.069	-0.017	39.491	0.005	0.005	0.000	0.000	0.000	0.000
343	A	354	ARG	1	0.818	0.893	33.949	0.098	0.098	0.000	0.000	0.000	0.000
344	A	355	GLY	0	0.008	0.010	36.758	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	356	SER	0	-0.040	-0.027	34.050	0.002	0.002	0.000	0.000	0.000	0.000
346	A	357	ASN	0	-0.004	-0.020	36.799	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	358	GLN	0	-0.042	-0.019	33.933	0.001	0.001	0.000	0.000	0.000	0.000
348	A	359	VAL	0	-0.017	0.004	33.216	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	360	ALA	0	0.004	0.014	35.705	0.006	0.006	0.000	0.000	0.000	0.000
350	A	361	LEU	0	-0.013	-0.019	36.637	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	362	VAL	0	-0.033	-0.019	37.346	0.005	0.005	0.000	0.000	0.000	0.000
352	A	363	ASP	-1	-0.766	-0.870	38.975	-0.080	-0.080	0.000	0.000	0.000	0.000
353	A	364	THR	0	-0.036	-0.039	38.844	0.002	0.002	0.000	0.000	0.000	0.000
354	A	365	GLY	0	-0.022	-0.005	41.666	0.000	0.000	0.000	0.000	0.000	0.000
355	A	366	THR	0	-0.034	-0.057	43.912	0.002	0.002	0.000	0.000	0.000	0.000
356	A	367	GLY	0	-0.020	0.000	47.245	0.003	0.003	0.000	0.000	0.000	0.000
357	A	368	ASN	0	-0.046	-0.033	49.122	0.004	0.004	0.000	0.000	0.000	0.000
358	A	369	ALA	0	0.046	0.013	49.319	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	370	SER	0	-0.059	-0.020	49.660	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	371	ASP	-1	-0.825	-0.882	46.833	-0.059	-0.059	0.000	0.000	0.000	0.000
361	A	372	ASN	0	-0.056	-0.021	45.246	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	373	SER	0	0.024	0.004	43.690	0.001	0.001	0.000	0.000	0.000	0.000
363	A	374	ALA	0	0.036	0.036	39.393	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	375	PHE	0	0.029	-0.026	38.669	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	376	ALA	0	0.018	0.018	39.520	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	377	HIS	0	-0.055	-0.019	32.822	-0.010	-0.010	0.000	0.000	0.000	0.000
367	A	378	MET	0	0.003	0.009	34.176	-0.005	-0.005	0.000	0.000	0.000	0.000
368	A	379	LEU	0	0.019	0.028	35.525	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	380	THR	0	-0.025	-0.012	35.053	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	381	LYS	1	0.867	0.946	28.793	0.137	0.137	0.000	0.000	0.000	0.000
371	A	382	GLU	-1	-0.806	-0.902	32.940	-0.093	-0.093	0.000	0.000	0.000	0.000
372	A	383	SER	0	0.009	-0.004	34.728	0.003	0.003	0.000	0.000	0.000	0.000
373	A	385	ILE	0	-0.026	0.005	29.581	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	386	VAL	0	-0.003	-0.003	32.934	0.001	0.001	0.000	0.000	0.000	0.000
375	A	387	VAL	0	0.039	0.024	36.055	0.002	0.002	0.000	0.000	0.000	0.000
376	A	388	VAL	0	-0.004	-0.014	31.556	0.003	0.003	0.000	0.000	0.000	0.000
377	A	389	ARG	1	0.728	0.839	32.756	0.085	0.085	0.000	0.000	0.000	0.000
378	A	390	ASP	-1	-0.826	-0.893	33.907	-0.075	-0.075	0.000	0.000	0.000	0.000
379	A	391	GLN	0	-0.060	-0.043	37.388	0.006	0.006	0.000	0.000	0.000	0.000
380	A	392	LEU	0	-0.025	-0.012	31.999	0.003	0.003	0.000	0.000	0.000	0.000
381	A	393	LEU	0	0.029	0.005	29.130	0.001	0.001	0.000	0.000	0.000	0.000
382	A	394	ASP	-1	-0.750	-0.862	32.224	-0.082	-0.082	0.000	0.000	0.000	0.000
383	A	395	LYS	1	0.805	0.908	34.612	0.074	0.074	0.000	0.000	0.000	0.000
384	A	396	GLN	0	-0.019	0.000	31.426	0.009	0.009	0.000	0.000	0.000	0.000
385	A	397	ARG	1	0.765	0.896	30.608	0.081	0.081	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)