FMO DATABASE

FMODB ID: K96J3

Calculation Name: 3H2G-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

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
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	385
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6454690.622026
FMO2-HF: Nuclear repulsion	6308017.157397
FMO2-HF: Total energy	-146673.464629
FMO2-MP2: Total energy	-147102.545704

3D Structure Molmil

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.
-2.924	0.173	3.246	-2.246	-4.097	0.001

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 : 0.016 / q_NPA : -0.017

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	0.887	0.919	3.863	-0.269	1.013	-0.010	-0.596	-0.676	0.003
4	A	5	GLY	0	-0.001	-0.003	6.439	0.408	0.408	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.085	-0.048	2.437	-0.599	0.617	0.787	-0.627	-1.376	-0.001
6	A	7	LEU	0	0.001	-0.005	4.547	-0.231	-0.135	-0.001	-0.006	-0.088	0.000
7	A	8	LEU	0	-0.067	-0.025	2.874	-0.539	0.103	0.170	-0.136	-0.676	0.000
8	A	9	THR	0	-0.047	-0.038	6.691	0.103	0.103	0.000	0.000	0.000	0.000
9	A	10	SER	0	0.020	-0.003	10.559	-0.033	-0.033	0.000	0.000	0.000	0.000
10	A	11	ASN	0	-0.008	0.004	13.617	0.043	0.043	0.000	0.000	0.000	0.000
11	A	12	PHE	0	-0.008	-0.025	17.346	-0.012	-0.012	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.016	0.015	20.717	0.011	0.011	0.000	0.000	0.000	0.000
13	A	14	THR	0	0.042	0.023	23.094	0.010	0.010	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.066	-0.048	25.537	0.000	0.000	0.000	0.000	0.000	0.000
15	A	16	TYR	0	0.004	0.022	27.788	0.004	0.004	0.000	0.000	0.000	0.000
16	A	17	THR	0	0.041	0.007	31.220	0.000	0.000	0.000	0.000	0.000	0.000
17	A	18	ARG	1	0.816	0.865	34.125	0.028	0.028	0.000	0.000	0.000	0.000
18	A	19	ASP	-1	-0.824	-0.873	35.471	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	20	ALA	0	0.007	0.010	35.694	0.000	0.000	0.000	0.000	0.000	0.000
20	A	21	ILE	0	0.015	0.002	31.409	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	SER	0	-0.014	-0.027	35.790	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	23	ALA	0	-0.023	-0.007	39.121	0.001	0.001	0.000	0.000	0.000	0.000
23	A	24	MET	0	-0.006	0.010	33.565	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.025	0.000	36.149	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	26	ALA	0	-0.070	-0.020	39.574	0.001	0.001	0.000	0.000	0.000	0.000
26	A	27	SER	0	-0.064	-0.033	40.925	0.001	0.001	0.000	0.000	0.000	0.000
27	A	37	PRO	0	0.014	-0.015	44.242	0.000	0.000	0.000	0.000	0.000	0.000
28	A	38	GLU	-1	-0.773	-0.839	36.515	-0.058	-0.058	0.000	0.000	0.000	0.000
29	A	39	GLN	0	-0.007	-0.008	39.783	0.002	0.002	0.000	0.000	0.000	0.000
30	A	40	ALA	0	0.021	0.034	34.645	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	41	LYS	1	0.880	0.930	33.587	0.041	0.041	0.000	0.000	0.000	0.000
32	A	42	CYS	0	-0.192	-0.056	30.624	0.001	0.001	0.000	0.000	0.000	0.000
33	A	43	ASN	0	0.027	0.004	30.928	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	44	VAL	0	0.014	0.005	26.390	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	45	ARG	1	0.930	0.984	21.562	0.044	0.044	0.000	0.000	0.000	0.000
36	A	46	VAL	0	0.033	0.012	22.298	-0.008	-0.008	0.000	0.000	0.000	0.000
37	A	47	ALA	0	-0.037	-0.026	17.898	0.010	0.010	0.000	0.000	0.000	0.000
38	A	48	GLU	-1	-0.752	-0.859	16.707	-0.186	-0.186	0.000	0.000	0.000	0.000
39	A	49	PHE	0	-0.050	-0.024	10.823	0.027	0.027	0.000	0.000	0.000	0.000
40	A	50	THR	0	0.023	0.026	9.227	0.003	0.003	0.000	0.000	0.000	0.000
41	A	51	TYR	0	-0.024	-0.031	6.182	0.121	0.121	0.000	0.000	0.000	0.000
42	A	52	ALA	0	0.043	0.026	2.458	-0.168	-0.414	2.301	-0.852	-1.204	-0.001
43	A	53	THR	0	-0.048	-0.060	4.277	0.137	0.244	-0.001	-0.029	-0.077	0.000
44	A	54	ILE	0	-0.031	-0.013	6.337	-0.445	-0.445	0.000	0.000	0.000	0.000
45	A	55	GLY	0	0.031	0.009	9.092	0.151	0.151	0.000	0.000	0.000	0.000
46	A	56	VAL	0	-0.049	-0.036	12.087	0.008	0.008	0.000	0.000	0.000	0.000
47	A	57	GLU	-1	-0.871	-0.912	14.330	-0.291	-0.291	0.000	0.000	0.000	0.000
48	A	58	GLY	0	-0.056	-0.022	12.027	0.039	0.039	0.000	0.000	0.000	0.000
49	A	59	GLU	-1	-0.769	-0.857	9.762	-0.806	-0.806	0.000	0.000	0.000	0.000
50	A	60	PRO	0	-0.034	-0.016	4.990	-0.117	-0.117	0.000	0.000	0.000	0.000
51	A	61	ALA	0	0.004	0.002	6.493	0.295	0.295	0.000	0.000	0.000	0.000
52	A	62	THR	0	0.012	-0.007	5.442	-0.367	-0.367	0.000	0.000	0.000	0.000
53	A	63	ALA	0	0.014	0.024	7.674	0.154	0.154	0.000	0.000	0.000	0.000
54	A	64	SER	0	0.013	-0.024	10.186	-0.026	-0.026	0.000	0.000	0.000	0.000
55	A	65	GLY	0	0.048	0.021	12.997	-0.019	-0.019	0.000	0.000	0.000	0.000
56	A	66	VAL	0	-0.036	0.003	15.329	0.021	0.021	0.000	0.000	0.000	0.000
57	A	67	LEU	0	-0.014	-0.012	16.233	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	68	LEU	0	-0.014	0.006	18.784	0.014	0.014	0.000	0.000	0.000	0.000
59	A	69	ILE	0	-0.001	-0.017	19.511	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	70	PRO	0	0.006	0.022	23.501	0.005	0.005	0.000	0.000	0.000	0.000
61	A	71	GLY	0	0.057	0.017	26.988	0.004	0.004	0.000	0.000	0.000	0.000
62	A	72	GLY	0	-0.003	-0.012	29.581	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	73	GLU	-1	-0.793	-0.865	33.115	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	74	ARG	1	0.886	0.944	36.209	0.026	0.026	0.000	0.000	0.000	0.000
65	A	76	SER	0	0.074	0.057	31.275	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	77	GLY	0	0.003	0.023	28.513	-0.004	-0.004	0.000	0.000	0.000	0.000
67	A	78	PRO	0	-0.052	-0.057	27.267	0.004	0.004	0.000	0.000	0.000	0.000
68	A	79	TYR	0	-0.017	-0.017	24.973	0.000	0.000	0.000	0.000	0.000	0.000
69	A	80	PRO	0	-0.042	0.000	25.025	0.000	0.000	0.000	0.000	0.000	0.000
70	A	81	LEU	0	-0.006	-0.006	17.622	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	82	LEU	0	-0.003	0.001	22.204	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	83	GLY	0	0.014	-0.003	19.874	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	84	TRP	0	-0.005	-0.011	20.154	0.018	0.018	0.000	0.000	0.000	0.000
74	A	85	GLY	0	0.044	0.020	20.204	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	86	HIS	1	0.788	0.881	19.380	0.267	0.267	0.000	0.000	0.000	0.000
76	A	87	PRO	0	0.029	0.015	23.632	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	88	THR	0	0.034	0.028	24.989	-0.014	-0.014	0.000	0.000	0.000	0.000
78	A	89	GLU	-1	-0.803	-0.879	23.222	-0.154	-0.154	0.000	0.000	0.000	0.000
79	A	90	ALA	0	-0.006	0.010	23.788	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	91	LEU	0	-0.014	0.002	24.397	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	92	ARG	1	0.835	0.888	19.088	0.250	0.250	0.000	0.000	0.000	0.000
82	A	93	ALA	0	-0.026	-0.012	19.458	-0.023	-0.023	0.000	0.000	0.000	0.000
83	A	94	GLN	0	-0.023	-0.008	20.797	0.000	0.000	0.000	0.000	0.000	0.000
84	A	95	GLU	-1	-0.797	-0.899	17.774	-0.251	-0.251	0.000	0.000	0.000	0.000
85	A	96	GLN	0	-0.030	-0.047	19.000	0.037	0.037	0.000	0.000	0.000	0.000
86	A	97	ALA	0	0.008	0.001	19.389	0.017	0.017	0.000	0.000	0.000	0.000
87	A	98	LYS	1	0.741	0.849	18.701	0.201	0.201	0.000	0.000	0.000	0.000
88	A	99	GLU	-1	-0.804	-0.881	23.266	-0.113	-0.113	0.000	0.000	0.000	0.000
89	A	100	ILE	0	0.014	-0.003	23.794	0.012	0.012	0.000	0.000	0.000	0.000
90	A	101	ARG	1	0.802	0.903	23.384	0.118	0.118	0.000	0.000	0.000	0.000
91	A	102	ASP	-1	-0.848	-0.920	27.000	-0.093	-0.093	0.000	0.000	0.000	0.000
92	A	103	ALA	0	0.022	0.012	29.265	0.007	0.007	0.000	0.000	0.000	0.000
93	A	104	LYS	1	0.860	0.928	30.288	0.068	0.068	0.000	0.000	0.000	0.000
94	A	105	GLY	0	0.012	-0.002	29.716	0.006	0.006	0.000	0.000	0.000	0.000
95	A	106	ASP	-1	-0.912	-0.952	30.729	-0.074	-0.074	0.000	0.000	0.000	0.000
96	A	107	ASP	-1	-0.766	-0.882	28.215	-0.124	-0.124	0.000	0.000	0.000	0.000
97	A	108	PRO	0	0.005	0.012	30.464	0.002	0.002	0.000	0.000	0.000	0.000
98	A	109	LEU	0	-0.008	-0.004	23.971	0.003	0.003	0.000	0.000	0.000	0.000
99	A	110	VAL	0	-0.009	-0.011	27.123	0.003	0.003	0.000	0.000	0.000	0.000
100	A	111	THR	0	0.039	0.000	28.920	0.005	0.005	0.000	0.000	0.000	0.000
101	A	112	ARG	1	0.814	0.909	31.690	0.070	0.070	0.000	0.000	0.000	0.000
102	A	113	LEU	0	0.031	0.027	27.525	0.002	0.002	0.000	0.000	0.000	0.000
103	A	114	ALA	0	0.025	0.014	26.318	0.005	0.005	0.000	0.000	0.000	0.000
104	A	115	SER	0	-0.019	-0.038	28.114	0.006	0.006	0.000	0.000	0.000	0.000
105	A	116	GLN	0	-0.028	-0.046	31.253	0.009	0.009	0.000	0.000	0.000	0.000
106	A	117	GLY	0	-0.007	-0.019	29.570	0.004	0.004	0.000	0.000	0.000	0.000
107	A	118	TYR	0	-0.071	-0.078	26.177	0.000	0.000	0.000	0.000	0.000	0.000
108	A	119	VAL	0	0.001	0.003	20.473	0.000	0.000	0.000	0.000	0.000	0.000
109	A	120	VAL	0	-0.017	0.001	22.262	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	121	VAL	0	-0.011	-0.012	15.631	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	122	GLY	0	0.056	0.032	18.248	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	123	SER	0	-0.019	-0.004	13.655	0.000	0.000	0.000	0.000	0.000	0.000
113	A	124	ASP	-1	-0.740	-0.856	15.551	-0.247	-0.247	0.000	0.000	0.000	0.000
114	A	125	TYR	0	-0.031	0.009	15.257	0.026	0.026	0.000	0.000	0.000	0.000
115	A	126	LEU	0	0.033	0.016	10.776	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	127	GLY	0	0.038	0.014	14.206	0.054	0.054	0.000	0.000	0.000	0.000
117	A	128	LEU	0	-0.046	-0.017	15.981	0.049	0.049	0.000	0.000	0.000	0.000
118	A	129	GLY	0	0.025	0.018	15.692	-0.046	-0.046	0.000	0.000	0.000	0.000
119	A	130	LYS	1	0.785	0.871	13.091	0.263	0.263	0.000	0.000	0.000	0.000
120	A	131	SER	0	-0.054	-0.022	11.497	-0.049	-0.049	0.000	0.000	0.000	0.000
121	A	132	ASN	0	-0.019	-0.009	8.825	0.054	0.054	0.000	0.000	0.000	0.000
122	A	133	TYR	0	-0.057	-0.041	11.869	0.046	0.046	0.000	0.000	0.000	0.000
123	A	134	ALA	0	0.025	0.007	13.744	0.053	0.053	0.000	0.000	0.000	0.000
124	A	135	TYR	0	0.028	0.013	16.806	0.059	0.059	0.000	0.000	0.000	0.000
125	A	136	HIS	0	0.064	0.030	17.380	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	137	PRO	0	-0.003	0.005	16.398	0.032	0.032	0.000	0.000	0.000	0.000
127	A	138	TYR	0	-0.047	-0.039	19.653	0.007	0.007	0.000	0.000	0.000	0.000
128	A	139	LEU	0	-0.011	-0.010	22.618	0.015	0.015	0.000	0.000	0.000	0.000
129	A	140	HIS	0	0.054	0.057	17.728	-0.010	-0.010	0.000	0.000	0.000	0.000
130	A	141	SER	0	-0.022	-0.058	19.593	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	142	ALA	0	-0.004	0.006	17.680	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	143	SER	0	0.029	-0.006	14.783	-0.039	-0.039	0.000	0.000	0.000	0.000
133	A	144	GLU	-1	-0.758	-0.855	15.121	-0.284	-0.284	0.000	0.000	0.000	0.000
134	A	145	ALA	0	0.033	0.034	17.102	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	146	SER	0	-0.047	-0.025	11.871	0.016	0.016	0.000	0.000	0.000	0.000
136	A	147	ALA	0	0.064	0.033	11.654	-0.054	-0.054	0.000	0.000	0.000	0.000
137	A	148	THR	0	0.030	0.012	12.734	0.010	0.010	0.000	0.000	0.000	0.000
138	A	149	ILE	0	-0.001	-0.002	13.060	0.021	0.021	0.000	0.000	0.000	0.000
139	A	150	ASP	-1	-0.747	-0.825	8.748	-0.977	-0.977	0.000	0.000	0.000	0.000
140	A	151	ALA	0	-0.001	0.010	10.096	0.010	0.010	0.000	0.000	0.000	0.000
141	A	152	MET	0	0.000	0.004	12.291	0.055	0.055	0.000	0.000	0.000	0.000
142	A	153	ARG	1	0.779	0.869	9.969	0.520	0.520	0.000	0.000	0.000	0.000
143	A	154	ALA	0	0.042	0.029	8.567	0.078	0.078	0.000	0.000	0.000	0.000
144	A	155	ALA	0	0.023	0.004	10.014	0.078	0.078	0.000	0.000	0.000	0.000
145	A	156	ARG	1	0.849	0.916	13.520	0.193	0.193	0.000	0.000	0.000	0.000
146	A	157	SER	0	-0.006	0.005	10.179	0.060	0.060	0.000	0.000	0.000	0.000
147	A	158	VAL	0	-0.024	-0.011	12.380	0.045	0.045	0.000	0.000	0.000	0.000
148	A	159	LEU	0	-0.003	-0.009	14.489	0.025	0.025	0.000	0.000	0.000	0.000
149	A	160	GLN	0	-0.007	-0.008	14.089	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	161	HIS	0	-0.016	0.006	14.976	0.028	0.028	0.000	0.000	0.000	0.000
151	A	162	LEU	0	-0.066	-0.041	16.998	0.007	0.007	0.000	0.000	0.000	0.000
152	A	163	LYS	1	0.907	0.958	19.736	-0.062	-0.062	0.000	0.000	0.000	0.000
153	A	164	THR	0	-0.002	0.006	20.851	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	165	PRO	0	-0.004	0.004	22.095	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	166	LEU	0	0.060	0.027	18.962	-0.007	-0.007	0.000	0.000	0.000	0.000
156	A	167	SER	0	-0.007	-0.018	23.495	0.007	0.007	0.000	0.000	0.000	0.000
157	A	168	GLY	0	-0.014	-0.001	22.792	0.005	0.005	0.000	0.000	0.000	0.000
158	A	169	LYS	1	0.848	0.927	23.150	0.043	0.043	0.000	0.000	0.000	0.000
159	A	170	VAL	0	-0.013	0.000	20.548	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	171	MET	0	-0.047	-0.008	23.300	0.009	0.009	0.000	0.000	0.000	0.000
161	A	172	LEU	0	0.025	0.020	20.661	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	173	SER	0	-0.022	-0.025	24.213	0.015	0.015	0.000	0.000	0.000	0.000
163	A	174	GLY	0	0.060	0.015	24.319	-0.018	-0.018	0.000	0.000	0.000	0.000
164	A	175	TYR	0	-0.008	0.000	26.018	0.008	0.008	0.000	0.000	0.000	0.000
165	A	176	SER	0	-0.021	-0.013	27.380	-0.014	-0.014	0.000	0.000	0.000	0.000
166	A	177	GLN	0	-0.036	-0.050	21.640	0.011	0.011	0.000	0.000	0.000	0.000
167	A	178	GLY	0	0.026	0.021	23.632	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	179	GLY	0	0.029	0.017	24.622	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	180	HIS	1	0.759	0.856	23.574	0.204	0.204	0.000	0.000	0.000	0.000
170	A	181	THR	0	0.024	0.002	19.516	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	182	ALA	0	0.004	0.020	21.605	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	183	MET	0	0.017	0.018	23.554	0.001	0.001	0.000	0.000	0.000	0.000
173	A	184	ALA	0	0.000	0.005	21.613	0.005	0.005	0.000	0.000	0.000	0.000
174	A	185	THR	0	-0.025	-0.041	18.497	-0.022	-0.022	0.000	0.000	0.000	0.000
175	A	186	GLN	0	-0.043	-0.015	20.457	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	187	ARG	1	0.893	0.964	23.521	0.183	0.183	0.000	0.000	0.000	0.000
177	A	188	GLU	-1	-0.863	-0.917	17.185	-0.295	-0.295	0.000	0.000	0.000	0.000
178	A	189	ILE	0	-0.020	-0.025	18.563	0.006	0.006	0.000	0.000	0.000	0.000
179	A	190	GLU	-1	-0.768	-0.860	20.729	-0.100	-0.100	0.000	0.000	0.000	0.000
180	A	191	ALA	0	-0.037	0.007	22.316	0.016	0.016	0.000	0.000	0.000	0.000
181	A	192	HIS	0	-0.059	-0.046	18.647	0.036	0.036	0.000	0.000	0.000	0.000
182	A	193	LEU	0	-0.039	-0.023	15.557	0.000	0.000	0.000	0.000	0.000	0.000
183	A	194	SER	0	0.058	0.034	19.183	0.009	0.009	0.000	0.000	0.000	0.000
184	A	195	LYS	1	0.935	0.969	20.474	0.014	0.014	0.000	0.000	0.000	0.000
185	A	196	GLU	-1	-0.837	-0.878	13.972	-0.245	-0.245	0.000	0.000	0.000	0.000
186	A	197	PHE	0	-0.005	-0.013	14.479	0.004	0.004	0.000	0.000	0.000	0.000
187	A	198	HIS	0	0.051	0.037	20.262	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	199	LEU	0	-0.003	-0.004	23.208	0.003	0.003	0.000	0.000	0.000	0.000
189	A	200	VAL	0	-0.021	-0.007	24.881	0.008	0.008	0.000	0.000	0.000	0.000
190	A	201	ALA	0	0.009	-0.004	27.434	0.007	0.007	0.000	0.000	0.000	0.000
191	A	202	SER	0	-0.014	-0.019	27.028	-0.013	-0.013	0.000	0.000	0.000	0.000
192	A	203	ALA	0	0.055	0.020	28.079	0.009	0.009	0.000	0.000	0.000	0.000
193	A	204	PRO	0	-0.037	0.003	27.543	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	205	ILE	0	-0.010	-0.006	29.250	0.010	0.010	0.000	0.000	0.000	0.000
195	A	206	SER	0	0.030	-0.030	30.651	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	207	GLY	0	0.047	0.028	29.723	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	208	PRO	0	-0.024	-0.005	28.756	0.007	0.007	0.000	0.000	0.000	0.000
198	A	209	TYR	0	0.041	-0.004	29.161	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	210	ALA	0	-0.010	0.003	30.984	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	211	LEU	0	0.021	0.028	27.685	0.006	0.006	0.000	0.000	0.000	0.000
201	A	212	GLU	-1	-0.799	-0.902	31.738	-0.099	-0.099	0.000	0.000	0.000	0.000
202	A	213	GLN	0	-0.037	-0.040	33.943	0.004	0.004	0.000	0.000	0.000	0.000
203	A	214	THR	0	0.007	0.005	34.150	0.005	0.005	0.000	0.000	0.000	0.000
204	A	215	PHE	0	0.006	0.005	31.067	0.003	0.003	0.000	0.000	0.000	0.000
205	A	216	LEU	0	-0.042	-0.012	36.148	0.005	0.005	0.000	0.000	0.000	0.000
206	A	217	ASP	-1	-0.826	-0.883	39.312	-0.076	-0.076	0.000	0.000	0.000	0.000
207	A	218	SER	0	-0.022	-0.013	38.408	0.005	0.005	0.000	0.000	0.000	0.000
208	A	219	TRP	0	-0.012	0.002	35.844	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	220	SER	0	-0.048	-0.017	40.734	0.001	0.001	0.000	0.000	0.000	0.000
210	A	221	GLY	0	0.044	0.025	42.144	0.002	0.002	0.000	0.000	0.000	0.000
211	A	222	SER	0	-0.060	-0.028	43.119	0.001	0.001	0.000	0.000	0.000	0.000
212	A	223	ASN	0	0.027	-0.012	40.150	0.002	0.002	0.000	0.000	0.000	0.000
213	A	224	ALA	0	-0.025	-0.023	43.875	0.002	0.002	0.000	0.000	0.000	0.000
214	A	225	VAL	0	-0.040	0.011	42.223	0.002	0.002	0.000	0.000	0.000	0.000
215	A	226	GLY	0	0.078	0.025	44.312	0.003	0.003	0.000	0.000	0.000	0.000
216	A	227	GLU	-1	-0.844	-0.897	43.381	-0.071	-0.071	0.000	0.000	0.000	0.000
217	A	228	ASN	0	-0.008	-0.013	37.381	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	229	THR	0	-0.027	-0.047	39.643	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	230	PHE	0	-0.015	-0.008	35.010	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	231	GLY	0	0.010	0.006	35.278	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	232	ILE	0	0.004	0.012	35.423	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	233	LEU	0	0.000	0.025	32.577	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	234	LEU	0	0.001	-0.008	30.445	-0.009	-0.009	0.000	0.000	0.000	0.000
224	A	235	GLY	0	0.032	0.012	30.477	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	236	SER	0	0.008	-0.007	31.651	-0.002	-0.002	0.000	0.000	0.000	0.000
226	A	237	TYR	0	-0.039	-0.043	23.199	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	238	ALA	0	0.005	0.003	26.799	-0.013	-0.013	0.000	0.000	0.000	0.000
228	A	239	ILE	0	-0.003	0.004	27.497	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	240	VAL	0	0.028	0.014	25.508	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	241	ALA	0	-0.005	0.007	23.003	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	242	MET	0	-0.035	0.000	23.100	-0.024	-0.024	0.000	0.000	0.000	0.000
232	A	243	GLN	0	0.059	0.032	24.991	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	244	HIS	0	-0.011	-0.011	21.267	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	245	THR	0	-0.056	-0.040	19.977	-0.032	-0.032	0.000	0.000	0.000	0.000
235	A	246	TYR	0	-0.024	-0.021	21.167	-0.020	-0.020	0.000	0.000	0.000	0.000
236	A	247	LYS	1	0.757	0.886	19.221	0.318	0.318	0.000	0.000	0.000	0.000
237	A	248	ASN	0	-0.040	-0.042	25.423	0.004	0.004	0.000	0.000	0.000	0.000
238	A	249	ILE	0	-0.036	-0.012	28.310	0.012	0.012	0.000	0.000	0.000	0.000
239	A	250	TYR	0	-0.101	-0.082	29.215	0.011	0.011	0.000	0.000	0.000	0.000
240	A	251	LEU	0	-0.018	0.005	30.447	-0.009	-0.009	0.000	0.000	0.000	0.000
241	A	252	GLU	-1	-0.913	-0.963	31.441	-0.095	-0.095	0.000	0.000	0.000	0.000
242	A	253	PRO	0	0.023	0.013	31.077	0.004	0.004	0.000	0.000	0.000	0.000
243	A	254	GLY	0	0.041	0.024	33.664	0.003	0.003	0.000	0.000	0.000	0.000
244	A	255	GLN	0	0.033	0.012	35.206	0.001	0.001	0.000	0.000	0.000	0.000
245	A	256	VAL	0	-0.025	-0.009	34.049	0.002	0.002	0.000	0.000	0.000	0.000
246	A	257	PHE	0	-0.035	-0.018	32.151	0.002	0.002	0.000	0.000	0.000	0.000
247	A	258	GLN	0	-0.038	-0.030	37.651	0.004	0.004	0.000	0.000	0.000	0.000
248	A	259	ASP	-1	-0.920	-0.944	39.516	-0.075	-0.075	0.000	0.000	0.000	0.000
249	A	260	PRO	0	0.035	-0.002	40.150	0.002	0.002	0.000	0.000	0.000	0.000
250	A	261	TRP	0	0.014	-0.013	37.190	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	262	ALA	0	-0.002	-0.004	35.451	-0.007	-0.007	0.000	0.000	0.000	0.000
252	A	263	ALA	0	-0.021	-0.004	34.298	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	264	LYS	1	0.828	0.907	33.313	0.098	0.098	0.000	0.000	0.000	0.000
254	A	265	VAL	0	0.023	0.019	31.290	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	266	GLU	-1	-0.794	-0.894	27.232	-0.167	-0.167	0.000	0.000	0.000	0.000
256	A	267	PRO	0	-0.047	-0.030	26.844	-0.012	-0.012	0.000	0.000	0.000	0.000
257	A	268	LEU	0	-0.012	-0.007	27.434	-0.002	-0.002	0.000	0.000	0.000	0.000
258	A	269	PHE	0	-0.027	0.003	25.902	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	270	PRO	0	0.024	0.016	20.483	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	271	GLY	0	0.034	0.012	23.753	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	272	LYS	1	0.899	0.933	24.611	0.146	0.146	0.000	0.000	0.000	0.000
262	A	273	GLN	0	0.034	0.022	27.474	0.006	0.006	0.000	0.000	0.000	0.000
263	A	274	SER	0	0.050	0.029	28.094	-0.008	-0.008	0.000	0.000	0.000	0.000
264	A	275	LEU	0	0.046	0.001	28.856	0.006	0.006	0.000	0.000	0.000	0.000
265	A	276	THR	0	0.003	-0.004	31.251	0.005	0.005	0.000	0.000	0.000	0.000
266	A	277	ASP	-1	-0.832	-0.889	32.390	-0.098	-0.098	0.000	0.000	0.000	0.000
267	A	278	MET	0	-0.055	-0.025	28.963	0.005	0.005	0.000	0.000	0.000	0.000
268	A	279	PHE	0	-0.017	-0.011	34.641	0.005	0.005	0.000	0.000	0.000	0.000
269	A	280	LEU	0	-0.035	-0.010	37.170	0.004	0.004	0.000	0.000	0.000	0.000
270	A	281	ASN	0	-0.058	-0.036	36.736	0.008	0.008	0.000	0.000	0.000	0.000
271	A	282	ASP	-1	-0.905	-0.940	39.647	-0.072	-0.072	0.000	0.000	0.000	0.000
272	A	283	THR	0	-0.084	-0.037	34.498	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	284	LEU	0	-0.049	-0.028	33.173	-0.003	-0.003	0.000	0.000	0.000	0.000
274	A	285	PRO	0	0.009	0.025	37.696	0.002	0.002	0.000	0.000	0.000	0.000
275	A	286	SER	0	0.059	-0.002	40.050	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	287	ILE	0	0.001	0.009	39.604	0.001	0.001	0.000	0.000	0.000	0.000
277	A	288	ASP	-1	-0.774	-0.844	42.161	-0.065	-0.065	0.000	0.000	0.000	0.000
278	A	289	LYS	1	0.823	0.894	43.940	0.066	0.066	0.000	0.000	0.000	0.000
279	A	290	VAL	0	0.062	0.043	40.261	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	291	LYS	1	0.936	0.958	42.404	0.058	0.058	0.000	0.000	0.000	0.000
281	A	292	SER	0	-0.074	-0.033	44.581	0.002	0.002	0.000	0.000	0.000	0.000
282	A	293	TYR	0	-0.007	-0.010	34.530	0.000	0.000	0.000	0.000	0.000	0.000
283	A	294	PHE	0	0.040	0.013	35.080	-0.003	-0.003	0.000	0.000	0.000	0.000
284	A	295	GLN	0	-0.001	0.006	39.647	0.009	0.009	0.000	0.000	0.000	0.000
285	A	296	PRO	0	0.010	0.000	41.649	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	297	GLY	0	0.009	0.023	43.811	0.001	0.001	0.000	0.000	0.000	0.000
287	A	298	PHE	0	0.086	0.034	34.593	0.000	0.000	0.000	0.000	0.000	0.000
288	A	299	TYR	0	-0.051	-0.041	40.162	0.001	0.001	0.000	0.000	0.000	0.000
289	A	300	SER	0	0.003	-0.003	41.616	0.001	0.001	0.000	0.000	0.000	0.000
290	A	301	ASP	-1	-0.792	-0.865	39.590	-0.082	-0.082	0.000	0.000	0.000	0.000
291	A	302	PHE	0	0.013	0.012	34.356	0.000	0.000	0.000	0.000	0.000	0.000
292	A	303	PRO	0	-0.010	-0.010	39.292	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	304	SER	0	-0.063	-0.047	41.670	0.002	0.002	0.000	0.000	0.000	0.000
294	A	305	ASN	0	-0.011	-0.016	40.619	0.002	0.002	0.000	0.000	0.000	0.000
295	A	306	PRO	0	0.011	-0.002	38.294	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	307	ALA	0	-0.011	-0.003	36.723	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	308	ASN	0	-0.025	-0.009	35.344	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	309	PRO	0	0.030	0.019	31.723	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	310	PHE	0	0.054	0.021	29.280	-0.006	-0.006	0.000	0.000	0.000	0.000
300	A	311	ARG	1	0.816	0.893	31.101	0.083	0.083	0.000	0.000	0.000	0.000
301	A	312	GLN	0	-0.010	-0.015	31.273	-0.006	-0.006	0.000	0.000	0.000	0.000
302	A	313	ASP	-1	-0.787	-0.865	26.895	-0.175	-0.175	0.000	0.000	0.000	0.000
303	A	314	LEU	0	-0.016	-0.002	27.562	-0.011	-0.011	0.000	0.000	0.000	0.000
304	A	315	ALA	0	-0.003	-0.001	29.725	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	316	ARG	1	0.812	0.893	26.165	0.157	0.157	0.000	0.000	0.000	0.000
306	A	317	ASN	0	-0.010	0.010	23.735	-0.029	-0.029	0.000	0.000	0.000	0.000
307	A	318	ASN	0	0.037	0.051	26.707	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	319	LEU	0	-0.064	-0.042	25.186	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	320	LEU	0	0.032	0.014	29.069	0.004	0.004	0.000	0.000	0.000	0.000
310	A	321	GLU	-1	-0.837	-0.897	31.078	-0.087	-0.087	0.000	0.000	0.000	0.000
311	A	322	TRP	0	-0.075	-0.054	27.075	-0.005	-0.005	0.000	0.000	0.000	0.000
312	A	323	ALA	0	0.044	0.004	31.047	0.005	0.005	0.000	0.000	0.000	0.000
313	A	324	PRO	0	-0.033	0.009	29.713	0.001	0.001	0.000	0.000	0.000	0.000
314	A	325	GLN	0	0.028	0.021	29.341	0.009	0.009	0.000	0.000	0.000	0.000
315	A	326	THR	0	-0.064	-0.058	27.503	0.007	0.007	0.000	0.000	0.000	0.000
316	A	327	PRO	0	-0.024	0.003	30.008	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	328	THR	0	0.005	-0.017	30.600	-0.009	-0.009	0.000	0.000	0.000	0.000
318	A	329	LEU	0	-0.062	-0.019	32.414	0.006	0.006	0.000	0.000	0.000	0.000
319	A	330	LEU	0	0.004	0.013	31.826	-0.005	-0.005	0.000	0.000	0.000	0.000
320	A	331	CYS	0	-0.006	0.002	33.697	0.011	0.011	0.000	0.000	0.000	0.000
321	A	332	GLY	0	0.070	0.017	34.610	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	333	SER	0	0.046	0.030	36.818	0.005	0.005	0.000	0.000	0.000	0.000
323	A	334	SER	0	-0.040	-0.057	40.182	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	335	ASN	0	-0.009	0.007	42.845	0.001	0.001	0.000	0.000	0.000	0.000
325	A	336	ASP	-1	-0.765	-0.882	36.479	-0.095	-0.095	0.000	0.000	0.000	0.000
326	A	337	ALA	0	0.028	0.013	40.055	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	338	THR	0	-0.038	-0.009	34.345	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	339	VAL	0	-0.076	-0.047	32.360	-0.006	-0.006	0.000	0.000	0.000	0.000
329	A	340	PRO	0	0.034	0.040	35.741	0.002	0.002	0.000	0.000	0.000	0.000
330	A	341	LEU	0	0.025	0.018	37.545	-0.004	-0.004	0.000	0.000	0.000	0.000
331	A	342	LYS	1	0.884	0.921	38.732	0.077	0.077	0.000	0.000	0.000	0.000
332	A	343	ASN	0	-0.004	0.000	34.053	-0.004	-0.004	0.000	0.000	0.000	0.000
333	A	344	ALA	0	0.032	0.011	35.297	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	345	GLN	0	0.006	0.008	36.257	0.000	0.000	0.000	0.000	0.000	0.000
335	A	346	THR	0	-0.016	-0.021	37.076	0.003	0.003	0.000	0.000	0.000	0.000
336	A	347	ALA	0	0.004	0.010	33.426	0.000	0.000	0.000	0.000	0.000	0.000
337	A	348	ILE	0	0.000	0.004	35.250	0.001	0.001	0.000	0.000	0.000	0.000
338	A	349	ALA	0	0.007	0.008	37.452	0.003	0.003	0.000	0.000	0.000	0.000
339	A	350	SER	0	-0.016	-0.022	35.544	0.003	0.003	0.000	0.000	0.000	0.000
340	A	351	PHE	0	-0.010	-0.023	31.137	0.001	0.001	0.000	0.000	0.000	0.000
341	A	352	GLN	0	-0.006	0.006	35.910	0.004	0.004	0.000	0.000	0.000	0.000
342	A	353	GLN	0	-0.078	-0.030	39.464	0.004	0.004	0.000	0.000	0.000	0.000
343	A	354	ARG	1	0.806	0.893	34.082	0.090	0.090	0.000	0.000	0.000	0.000
344	A	355	GLY	0	0.010	0.012	36.748	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	356	SER	0	-0.060	-0.044	34.050	0.004	0.004	0.000	0.000	0.000	0.000
346	A	357	ASN	0	0.021	-0.006	36.720	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	358	GLN	0	-0.065	-0.024	33.987	0.002	0.002	0.000	0.000	0.000	0.000
348	A	359	VAL	0	-0.001	0.000	33.138	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	360	ALA	0	-0.002	0.007	35.636	0.004	0.004	0.000	0.000	0.000	0.000
350	A	361	LEU	0	-0.024	-0.025	36.492	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	362	VAL	0	-0.038	-0.015	37.639	0.005	0.005	0.000	0.000	0.000	0.000
352	A	363	ASP	-1	-0.758	-0.859	38.975	-0.070	-0.070	0.000	0.000	0.000	0.000
353	A	364	THR	0	-0.029	-0.045	38.657	0.001	0.001	0.000	0.000	0.000	0.000
354	A	365	GLY	0	-0.041	-0.013	41.549	0.000	0.000	0.000	0.000	0.000	0.000
355	A	366	THR	0	-0.030	-0.049	43.891	0.002	0.002	0.000	0.000	0.000	0.000
356	A	367	GLY	0	-0.032	-0.003	47.248	0.003	0.003	0.000	0.000	0.000	0.000
357	A	368	ASN	0	-0.044	-0.038	49.191	0.003	0.003	0.000	0.000	0.000	0.000
358	A	369	ALA	0	0.036	0.003	49.373	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	370	SER	0	-0.066	-0.031	49.730	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	371	ASP	-1	-0.805	-0.855	46.850	-0.051	-0.051	0.000	0.000	0.000	0.000
361	A	372	ASN	0	-0.072	-0.032	45.129	-0.003	-0.003	0.000	0.000	0.000	0.000
362	A	373	SER	0	0.022	0.007	43.308	0.000	0.000	0.000	0.000	0.000	0.000
363	A	374	ALA	0	0.037	0.035	38.935	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	375	PHE	0	0.035	-0.018	38.352	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	376	ALA	0	0.023	0.015	39.145	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	377	HIS	0	-0.041	-0.011	32.600	-0.009	-0.009	0.000	0.000	0.000	0.000
367	A	378	MET	0	-0.003	0.015	33.994	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	379	LEU	0	0.018	0.022	35.520	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	380	THR	0	-0.024	-0.004	34.929	0.000	0.000	0.000	0.000	0.000	0.000
370	A	381	LYS	1	0.850	0.927	29.149	0.115	0.115	0.000	0.000	0.000	0.000
371	A	382	GLU	-1	-0.803	-0.896	33.004	-0.074	-0.074	0.000	0.000	0.000	0.000
372	A	383	SER	0	0.004	-0.008	34.726	0.003	0.003	0.000	0.000	0.000	0.000
373	A	385	ILE	0	-0.030	0.001	29.552	0.000	0.000	0.000	0.000	0.000	0.000
374	A	386	VAL	0	0.010	0.005	32.822	0.001	0.001	0.000	0.000	0.000	0.000
375	A	387	VAL	0	0.039	0.026	35.922	0.002	0.002	0.000	0.000	0.000	0.000
376	A	388	VAL	0	-0.001	-0.018	31.671	0.003	0.003	0.000	0.000	0.000	0.000
377	A	389	ARG	1	0.730	0.823	32.602	0.064	0.064	0.000	0.000	0.000	0.000
378	A	390	ASP	-1	-0.808	-0.876	33.746	-0.056	-0.056	0.000	0.000	0.000	0.000
379	A	391	GLN	0	-0.053	-0.039	37.224	0.007	0.007	0.000	0.000	0.000	0.000
380	A	392	LEU	0	-0.019	0.006	32.132	0.003	0.003	0.000	0.000	0.000	0.000
381	A	393	LEU	0	0.032	0.011	28.885	0.003	0.003	0.000	0.000	0.000	0.000
382	A	394	ASP	-1	-0.751	-0.866	32.007	-0.057	-0.057	0.000	0.000	0.000	0.000
383	A	395	LYS	1	0.811	0.917	34.217	0.057	0.057	0.000	0.000	0.000	0.000
384	A	396	GLN	0	0.013	0.006	31.127	0.008	0.008	0.000	0.000	0.000	0.000
385	A	397	ARG	1	0.737	0.883	30.290	0.059	0.059	0.000	0.000	0.000	0.000

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