FMO DATABASE

FMODB ID: L7Z99

Calculation Name: 5GJ7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5GJ7

Chain ID: A

ChEMBL ID:

UniProt ID: C8WV06

Base Structure: X-ray

Registration Date: 2023-09-26

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	388
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6463563.408995
FMO2-HF: Nuclear repulsion	6313345.474115
FMO2-HF: Total energy	-150217.93488
FMO2-MP2: Total energy	-150657.902074

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:SER)

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

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.
-13.263	-6.241	3.268	-4.795	-5.496	-0.022

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : 0.001

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	0	ALA	0	0.025	0.000	2.936	0.871	3.198	0.033	-1.196	-1.164	0.002
4	A	1	MET	0	-0.048	-0.018	3.859	-0.955	-0.749	0.001	-0.089	-0.118	0.000
5	A	2	TYR	0	0.075	0.044	6.569	0.557	0.557	0.000	0.000	0.000	0.000
6	A	3	ASP	-1	-0.829	-0.886	7.759	-1.088	-1.088	0.000	0.000	0.000	0.000
7	A	4	ILE	0	-0.048	-0.012	8.528	0.261	0.261	0.000	0.000	0.000	0.000
8	A	5	TYR	0	-0.023	-0.027	5.153	0.474	0.474	0.000	0.000	0.000	0.000
9	A	6	GLY	0	0.017	0.027	8.260	0.163	0.163	0.000	0.000	0.000	0.000
10	A	7	GLU	-1	-0.807	-0.909	8.428	-1.872	-1.872	0.000	0.000	0.000	0.000
11	A	8	ALA	0	-0.095	-0.047	10.627	-0.106	-0.106	0.000	0.000	0.000	0.000
12	A	9	ALA	0	0.012	0.008	6.570	0.198	0.198	0.000	0.000	0.000	0.000
13	A	10	LEU	0	-0.017	0.015	6.182	-0.358	-0.358	0.000	0.000	0.000	0.000
14	A	11	PRO	0	0.042	0.024	5.915	0.661	0.661	0.000	0.000	0.000	0.000
15	A	12	ALA	0	0.009	-0.015	8.962	-0.062	-0.062	0.000	0.000	0.000	0.000
16	A	13	ASP	-1	-0.797	-0.897	10.492	-1.247	-1.247	0.000	0.000	0.000	0.000
17	A	14	VAL	0	0.027	0.028	7.390	0.041	0.041	0.000	0.000	0.000	0.000
18	A	15	ARG	1	0.898	0.950	10.606	1.374	1.374	0.000	0.000	0.000	0.000
19	A	16	GLU	-1	-0.807	-0.866	12.553	-0.557	-0.557	0.000	0.000	0.000	0.000
20	A	17	ARG	1	0.736	0.821	10.607	1.310	1.310	0.000	0.000	0.000	0.000
21	A	18	LEU	0	-0.014	-0.021	9.902	0.042	0.042	0.000	0.000	0.000	0.000
22	A	19	ARG	1	0.764	0.867	14.500	0.686	0.686	0.000	0.000	0.000	0.000
23	A	20	ILE	0	0.007	0.014	17.865	0.077	0.077	0.000	0.000	0.000	0.000
24	A	21	THR	0	0.000	-0.024	14.971	0.055	0.055	0.000	0.000	0.000	0.000
25	A	22	ARG	1	0.812	0.883	12.551	1.342	1.342	0.000	0.000	0.000	0.000
26	A	23	ASP	-1	-0.871	-0.928	18.518	-0.499	-0.499	0.000	0.000	0.000	0.000
27	A	24	LEU	0	-0.036	-0.017	20.419	0.043	0.043	0.000	0.000	0.000	0.000
28	A	25	ALA	0	-0.023	-0.010	19.334	0.044	0.044	0.000	0.000	0.000	0.000
29	A	26	GLN	0	-0.038	-0.032	21.466	0.011	0.011	0.000	0.000	0.000	0.000
30	A	27	ALA	0	0.051	0.028	23.890	0.037	0.037	0.000	0.000	0.000	0.000
31	A	28	PHE	0	-0.036	-0.043	22.034	0.024	0.024	0.000	0.000	0.000	0.000
32	A	29	HIS	0	-0.008	-0.008	24.234	0.025	0.025	0.000	0.000	0.000	0.000
33	A	30	GLU	-1	-0.940	-0.953	26.151	-0.293	-0.293	0.000	0.000	0.000	0.000
34	A	31	ARG	1	0.823	0.891	28.784	0.306	0.306	0.000	0.000	0.000	0.000
35	A	32	ALA	0	-0.031	0.002	27.500	0.018	0.018	0.000	0.000	0.000	0.000
36	A	33	PRO	0	-0.053	-0.026	29.659	0.016	0.016	0.000	0.000	0.000	0.000
37	A	34	GLU	-1	-0.885	-0.952	32.613	-0.180	-0.180	0.000	0.000	0.000	0.000
38	A	35	HIS	0	0.022	0.001	30.996	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	36	ASP	-1	-0.800	-0.866	31.330	-0.164	-0.164	0.000	0.000	0.000	0.000
40	A	37	ARG	1	0.885	0.939	33.204	0.147	0.147	0.000	0.000	0.000	0.000
41	A	38	ALA	0	-0.033	-0.024	36.798	0.011	0.011	0.000	0.000	0.000	0.000
42	A	39	GLY	0	-0.049	-0.016	35.073	0.008	0.008	0.000	0.000	0.000	0.000
43	A	40	ASP	-1	-0.868	-0.916	35.844	-0.166	-0.166	0.000	0.000	0.000	0.000
44	A	41	PHE	0	0.015	-0.001	30.146	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	42	PRO	0	0.008	0.022	28.981	0.002	0.002	0.000	0.000	0.000	0.000
46	A	43	PHE	0	-0.008	-0.037	30.432	-0.016	-0.016	0.000	0.000	0.000	0.000
47	A	44	GLU	-1	-0.884	-0.932	31.633	-0.228	-0.228	0.000	0.000	0.000	0.000
48	A	45	ASN	0	0.012	0.006	26.674	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	46	ILE	0	-0.037	-0.016	26.652	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	47	GLU	-1	-0.806	-0.890	27.994	-0.226	-0.226	0.000	0.000	0.000	0.000
51	A	48	ASP	-1	-0.759	-0.861	26.410	-0.318	-0.318	0.000	0.000	0.000	0.000
52	A	49	LEU	0	-0.053	-0.029	21.802	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	50	LYS	1	0.792	0.877	24.253	0.192	0.192	0.000	0.000	0.000	0.000
54	A	51	ALA	0	-0.015	0.007	26.464	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	52	SER	0	-0.038	-0.025	22.547	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	53	GLY	0	-0.007	-0.002	22.581	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	54	TYR	0	-0.019	-0.031	16.192	-0.025	-0.025	0.000	0.000	0.000	0.000
58	A	55	VAL	0	0.004	0.005	19.746	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	56	ARG	1	0.967	0.997	21.713	0.348	0.348	0.000	0.000	0.000	0.000
60	A	57	TRP	0	0.004	0.003	15.249	-0.015	-0.015	0.000	0.000	0.000	0.000
61	A	58	THR	0	-0.042	-0.035	15.275	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	59	VAL	0	0.038	0.033	17.447	0.052	0.052	0.000	0.000	0.000	0.000
63	A	60	PRO	0	0.021	-0.001	19.068	-0.033	-0.033	0.000	0.000	0.000	0.000
64	A	61	VAL	0	0.044	0.016	17.262	0.004	0.004	0.000	0.000	0.000	0.000
65	A	62	GLU	-1	-0.888	-0.924	20.249	-0.061	-0.061	0.000	0.000	0.000	0.000
66	A	63	TYR	0	-0.087	-0.067	23.493	0.011	0.011	0.000	0.000	0.000	0.000
67	A	64	GLY	0	0.009	0.007	23.534	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	65	GLY	0	-0.003	-0.004	20.672	-0.022	-0.022	0.000	0.000	0.000	0.000
69	A	66	LEU	0	-0.066	-0.034	15.747	0.005	0.005	0.000	0.000	0.000	0.000
70	A	67	GLY	0	-0.027	-0.005	15.317	-0.025	-0.025	0.000	0.000	0.000	0.000
71	A	68	LEU	0	-0.041	-0.010	11.610	0.022	0.022	0.000	0.000	0.000	0.000
72	A	69	SER	0	-0.003	-0.012	7.703	-0.048	-0.048	0.000	0.000	0.000	0.000
73	A	70	LEU	0	0.025	-0.006	10.352	-0.129	-0.129	0.000	0.000	0.000	0.000
74	A	71	GLU	-1	-0.818	-0.913	2.856	-11.653	-7.753	0.340	-2.368	-1.873	-0.024
75	A	72	GLU	-1	-0.689	-0.832	7.554	-1.905	-1.905	0.000	0.000	0.000	0.000
76	A	73	MET	0	0.001	0.022	8.775	0.120	0.120	0.000	0.000	0.000	0.000
77	A	74	LEU	0	-0.058	-0.032	9.502	0.075	0.075	0.000	0.000	0.000	0.000
78	A	75	MET	0	-0.009	0.014	6.585	-0.379	-0.379	0.000	0.000	0.000	0.000
79	A	76	HIS	0	-0.001	-0.002	9.880	0.198	0.198	0.000	0.000	0.000	0.000
80	A	77	GLN	0	0.007	0.009	13.386	0.111	0.111	0.000	0.000	0.000	0.000
81	A	78	GLU	-1	-0.773	-0.831	10.618	-1.152	-1.152	0.000	0.000	0.000	0.000
82	A	79	VAL	0	-0.028	-0.024	12.830	0.076	0.076	0.000	0.000	0.000	0.000
83	A	80	LEU	0	0.001	-0.003	15.319	0.098	0.098	0.000	0.000	0.000	0.000
84	A	81	ALA	0	-0.027	-0.027	17.516	0.065	0.065	0.000	0.000	0.000	0.000
85	A	82	LYS	1	0.784	0.902	15.644	0.763	0.763	0.000	0.000	0.000	0.000
86	A	83	GLY	0	-0.011	0.007	19.386	0.040	0.040	0.000	0.000	0.000	0.000
87	A	84	ASP	-1	-0.804	-0.896	21.999	-0.246	-0.246	0.000	0.000	0.000	0.000
88	A	85	GLY	0	0.007	0.010	21.928	-0.018	-0.018	0.000	0.000	0.000	0.000
89	A	86	SER	0	0.041	-0.012	23.015	0.002	0.002	0.000	0.000	0.000	0.000
90	A	87	THR	0	-0.007	-0.026	24.020	0.013	0.013	0.000	0.000	0.000	0.000
91	A	88	ALA	0	-0.002	0.027	19.206	-0.005	-0.005	0.000	0.000	0.000	0.000
92	A	89	LEU	0	0.019	-0.002	20.822	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	90	ALA	0	-0.020	-0.008	22.007	0.015	0.015	0.000	0.000	0.000	0.000
94	A	91	ILE	0	0.031	0.014	20.658	0.016	0.016	0.000	0.000	0.000	0.000
95	A	92	GLY	0	0.022	0.003	19.245	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	93	TRP	0	-0.035	-0.026	20.092	0.017	0.017	0.000	0.000	0.000	0.000
97	A	94	HIS	0	0.027	0.026	22.419	0.042	0.042	0.000	0.000	0.000	0.000
98	A	95	VAL	0	0.021	0.009	17.748	0.018	0.018	0.000	0.000	0.000	0.000
99	A	96	GLY	0	0.043	0.016	17.937	0.003	0.003	0.000	0.000	0.000	0.000
100	A	97	ILE	0	-0.038	-0.010	18.975	0.039	0.039	0.000	0.000	0.000	0.000
101	A	98	LEU	0	0.011	0.005	20.822	0.034	0.034	0.000	0.000	0.000	0.000
102	A	99	LEU	0	-0.005	0.007	13.546	0.024	0.024	0.000	0.000	0.000	0.000
103	A	100	HIS	1	0.835	0.906	18.186	0.075	0.075	0.000	0.000	0.000	0.000
104	A	101	LEU	0	-0.036	-0.002	20.307	0.036	0.036	0.000	0.000	0.000	0.000
105	A	102	ARG	1	0.784	0.889	13.810	0.268	0.268	0.000	0.000	0.000	0.000
106	A	103	GLU	-1	-0.809	-0.885	16.099	0.031	0.031	0.000	0.000	0.000	0.000
107	A	104	THR	0	-0.028	-0.029	19.342	0.036	0.036	0.000	0.000	0.000	0.000
108	A	105	GLY	0	-0.015	-0.004	22.793	0.015	0.015	0.000	0.000	0.000	0.000
109	A	106	ALA	0	-0.016	-0.012	25.370	0.005	0.005	0.000	0.000	0.000	0.000
110	A	107	PHE	0	0.006	0.000	27.310	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	108	PRO	0	0.072	0.037	29.233	0.006	0.006	0.000	0.000	0.000	0.000
112	A	109	ASP	-1	-0.824	-0.892	29.162	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	110	GLU	-1	-0.853	-0.919	30.520	-0.059	-0.059	0.000	0.000	0.000	0.000
114	A	111	LEU	0	-0.003	0.012	31.952	-0.010	-0.010	0.000	0.000	0.000	0.000
115	A	112	PHE	0	0.001	-0.011	22.543	-0.013	-0.013	0.000	0.000	0.000	0.000
116	A	113	ARG	1	0.936	0.981	28.118	0.041	0.041	0.000	0.000	0.000	0.000
117	A	114	MET	0	-0.007	0.013	29.590	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	115	VAL	0	0.035	0.011	27.489	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	116	CYS	0	-0.046	-0.013	25.202	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	117	GLU	-1	-0.856	-0.920	26.921	-0.129	-0.129	0.000	0.000	0.000	0.000
121	A	118	SER	0	0.020	0.017	29.568	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	119	VAL	0	-0.050	-0.019	24.192	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	120	VAL	0	-0.063	-0.052	24.281	-0.024	-0.024	0.000	0.000	0.000	0.000
124	A	121	LYS	1	0.808	0.883	26.744	0.117	0.117	0.000	0.000	0.000	0.000
125	A	122	GLU	-1	-0.944	-0.969	30.363	-0.138	-0.138	0.000	0.000	0.000	0.000
126	A	123	GLY	0	-0.005	0.016	27.624	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	124	ALA	0	-0.024	-0.011	28.672	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	125	LEU	0	0.003	-0.005	25.943	-0.016	-0.016	0.000	0.000	0.000	0.000
129	A	126	ILE	0	-0.010	-0.021	25.746	0.023	0.023	0.000	0.000	0.000	0.000
130	A	127	ASN	0	0.065	0.022	26.496	-0.018	-0.018	0.000	0.000	0.000	0.000
131	A	128	SER	0	-0.028	0.000	27.571	0.016	0.016	0.000	0.000	0.000	0.000
132	A	129	CYS	0	-0.042	-0.031	29.170	-0.009	-0.009	0.000	0.000	0.000	0.000
133	A	130	ALA	0	0.053	0.021	31.571	0.007	0.007	0.000	0.000	0.000	0.000
134	A	131	THR	0	0.002	0.007	31.757	0.006	0.006	0.000	0.000	0.000	0.000
135	A	132	GLU	-1	-0.709	-0.822	34.262	-0.042	-0.042	0.000	0.000	0.000	0.000
136	A	133	PRO	0	0.002	0.014	37.880	0.002	0.002	0.000	0.000	0.000	0.000
137	A	144	PRO	0	-0.041	-0.038	37.901	0.000	0.000	0.000	0.000	0.000	0.000
138	A	145	GLU	-1	-0.930	-0.959	40.399	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	146	THR	0	-0.055	-0.049	40.019	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	147	THR	0	-0.041	-0.016	42.388	0.005	0.005	0.000	0.000	0.000	0.000
141	A	148	ALA	0	-0.025	-0.014	42.388	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	149	VAL	0	0.024	0.011	44.506	0.004	0.004	0.000	0.000	0.000	0.000
143	A	150	LYS	1	0.834	0.926	45.763	0.018	0.018	0.000	0.000	0.000	0.000
144	A	151	VAL	0	-0.015	-0.015	48.064	0.001	0.001	0.000	0.000	0.000	0.000
145	A	152	PRO	0	0.001	-0.025	49.194	0.000	0.000	0.000	0.000	0.000	0.000
146	A	153	GLY	0	0.021	0.017	48.020	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	154	GLY	0	0.002	-0.002	44.859	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	155	TYR	0	-0.012	-0.001	42.927	0.005	0.005	0.000	0.000	0.000	0.000
149	A	156	ARG	1	0.826	0.921	44.945	0.038	0.038	0.000	0.000	0.000	0.000
150	A	157	ILE	0	0.003	-0.005	40.146	0.003	0.003	0.000	0.000	0.000	0.000
151	A	158	THR	0	0.004	0.000	44.053	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	159	GLY	0	0.024	0.010	42.802	0.004	0.004	0.000	0.000	0.000	0.000
153	A	160	ARG	1	0.804	0.892	40.723	0.062	0.062	0.000	0.000	0.000	0.000
154	A	161	LYS	1	0.754	0.890	35.478	0.051	0.051	0.000	0.000	0.000	0.000
155	A	162	THR	0	-0.023	-0.038	34.875	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	163	PHE	0	-0.034	-0.018	31.040	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	164	SER	0	0.064	0.038	30.625	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	165	THR	0	-0.004	-0.007	26.845	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	166	LEU	0	0.045	0.021	25.947	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	167	SER	0	-0.014	-0.021	29.405	0.001	0.001	0.000	0.000	0.000	0.000
161	A	168	PRO	0	0.047	0.026	32.612	0.005	0.005	0.000	0.000	0.000	0.000
162	A	169	ALA	0	-0.006	-0.003	30.669	0.004	0.004	0.000	0.000	0.000	0.000
163	A	170	LEU	0	-0.087	-0.016	28.897	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	171	THR	0	0.029	0.010	31.555	0.003	0.003	0.000	0.000	0.000	0.000
165	A	172	TRP	0	-0.004	-0.022	30.445	0.020	0.020	0.000	0.000	0.000	0.000
166	A	173	ILE	0	0.037	0.001	31.335	-0.010	-0.010	0.000	0.000	0.000	0.000
167	A	174	MET	0	-0.065	0.002	27.476	0.005	0.005	0.000	0.000	0.000	0.000
168	A	175	VAL	0	0.026	0.020	32.273	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	176	THR	0	0.007	-0.007	33.469	0.003	0.003	0.000	0.000	0.000	0.000
170	A	177	ALA	0	0.014	0.002	36.154	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	178	THR	0	0.018	0.011	39.817	0.004	0.004	0.000	0.000	0.000	0.000
172	A	179	VAL	0	0.009	0.003	42.192	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	180	ALA	0	0.005	-0.001	44.603	0.003	0.003	0.000	0.000	0.000	0.000
174	A	181	ASP	-1	-0.931	-0.978	48.179	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	182	GLU	-1	-0.866	-0.902	45.659	0.001	0.001	0.000	0.000	0.000	0.000
176	A	183	ASP	-1	-0.955	-0.965	45.773	0.005	0.005	0.000	0.000	0.000	0.000
177	A	184	VAL	0	-0.031	0.002	41.461	0.004	0.004	0.000	0.000	0.000	0.000
178	A	185	VAL	0	0.006	0.001	36.851	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	186	GLY	0	0.003	-0.001	37.625	0.004	0.004	0.000	0.000	0.000	0.000
180	A	187	GLN	0	-0.030	-0.025	29.930	-0.011	-0.011	0.000	0.000	0.000	0.000
181	A	188	PHE	0	0.021	0.004	35.302	0.003	0.003	0.000	0.000	0.000	0.000
182	A	189	LEU	0	0.001	0.003	31.498	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	190	VAL	0	0.031	0.012	35.004	0.004	0.004	0.000	0.000	0.000	0.000
184	A	191	ARG	1	0.784	0.863	35.606	0.075	0.075	0.000	0.000	0.000	0.000
185	A	192	LYS	1	0.893	0.947	35.072	0.137	0.137	0.000	0.000	0.000	0.000
186	A	193	GLU	-1	-0.908	-0.960	37.143	-0.091	-0.091	0.000	0.000	0.000	0.000
187	A	194	ASP	-1	-0.828	-0.884	40.260	-0.071	-0.071	0.000	0.000	0.000	0.000
188	A	195	VAL	0	-0.074	-0.034	38.197	0.006	0.006	0.000	0.000	0.000	0.000
189	A	196	GLU	-1	-0.854	-0.917	41.505	-0.070	-0.070	0.000	0.000	0.000	0.000
190	A	197	ILE	0	0.007	0.000	36.698	0.001	0.001	0.000	0.000	0.000	0.000
191	A	198	VAL	0	-0.039	-0.023	39.767	0.002	0.002	0.000	0.000	0.000	0.000
192	A	199	GLU	-1	-0.878	-0.934	39.210	-0.112	-0.112	0.000	0.000	0.000	0.000
193	A	200	THR	0	-0.064	-0.039	37.967	0.006	0.006	0.000	0.000	0.000	0.000
194	A	201	TRP	0	-0.033	-0.012	39.642	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	202	ASP	-1	-0.809	-0.881	37.051	-0.111	-0.111	0.000	0.000	0.000	0.000
196	A	203	THR	0	-0.027	-0.032	32.427	0.008	0.008	0.000	0.000	0.000	0.000
197	A	204	LEU	0	-0.045	-0.027	31.807	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	205	GLY	0	0.065	0.011	30.029	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	206	MET	0	-0.110	-0.051	23.112	0.001	0.001	0.000	0.000	0.000	0.000
200	A	207	ARG	1	0.825	0.903	28.819	0.138	0.138	0.000	0.000	0.000	0.000
201	A	208	ALA	0	0.021	0.035	29.739	0.006	0.006	0.000	0.000	0.000	0.000
202	A	209	THR	0	-0.002	-0.005	27.655	0.000	0.000	0.000	0.000	0.000	0.000
203	A	210	GLY	0	0.028	0.031	30.907	0.010	0.010	0.000	0.000	0.000	0.000
204	A	211	SER	0	-0.048	-0.028	32.124	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	212	HIS	0	-0.004	-0.001	33.827	0.011	0.011	0.000	0.000	0.000	0.000
206	A	213	ASP	-1	-0.766	-0.847	35.396	-0.075	-0.075	0.000	0.000	0.000	0.000
207	A	214	ILE	0	-0.017	-0.003	35.825	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	215	VAL	0	-0.019	-0.029	38.543	0.007	0.007	0.000	0.000	0.000	0.000
209	A	216	LEU	0	-0.002	0.009	39.038	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	217	LYS	1	0.862	0.910	43.189	0.065	0.065	0.000	0.000	0.000	0.000
211	A	218	ASP	-1	-0.850	-0.916	46.868	-0.044	-0.044	0.000	0.000	0.000	0.000
212	A	219	VAL	0	0.038	0.038	41.193	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	220	PHE	0	0.006	0.002	44.337	0.004	0.004	0.000	0.000	0.000	0.000
214	A	221	VAL	0	-0.030	-0.012	39.017	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	222	PRO	0	0.026	0.020	40.830	0.005	0.005	0.000	0.000	0.000	0.000
216	A	223	GLU	-1	-0.757	-0.913	40.965	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	224	GLU	-1	-0.979	-0.984	39.032	-0.050	-0.050	0.000	0.000	0.000	0.000
218	A	225	ARG	1	0.892	0.938	36.439	0.065	0.065	0.000	0.000	0.000	0.000
219	A	226	VAL	0	-0.015	0.015	36.654	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	227	ILE	0	-0.071	-0.026	31.093	0.001	0.001	0.000	0.000	0.000	0.000
221	A	228	VAL	0	0.010	-0.010	32.871	0.007	0.007	0.000	0.000	0.000	0.000
222	A	229	ILE	0	0.020	0.012	35.459	-0.004	-0.004	0.000	0.000	0.000	0.000
223	A	230	GLN	0	-0.076	-0.036	33.010	0.001	0.001	0.000	0.000	0.000	0.000
224	A	231	ARG	1	0.837	0.882	37.765	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	232	PRO	0	0.004	-0.012	39.198	0.003	0.003	0.000	0.000	0.000	0.000
226	A	233	GLY	0	-0.011	-0.013	38.910	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	234	VAL	0	-0.063	-0.009	36.150	0.004	0.004	0.000	0.000	0.000	0.000
228	A	235	GLN	0	0.017	0.011	33.536	0.001	0.001	0.000	0.000	0.000	0.000
229	A	236	ALA	0	0.000	-0.024	30.051	-0.003	-0.003	0.000	0.000	0.000	0.000
230	A	237	GLU	-1	-0.840	-0.928	24.882	0.024	0.024	0.000	0.000	0.000	0.000
231	A	238	ARG	1	0.734	0.841	26.702	0.007	0.007	0.000	0.000	0.000	0.000
232	A	239	ARG	1	0.869	0.946	21.015	-0.038	-0.038	0.000	0.000	0.000	0.000
233	A	240	PRO	0	0.026	0.029	23.049	-0.014	-0.014	0.000	0.000	0.000	0.000
234	A	241	ASP	-1	-0.715	-0.868	18.282	0.030	0.030	0.000	0.000	0.000	0.000
235	A	242	GLY	0	-0.019	-0.018	18.371	0.007	0.007	0.000	0.000	0.000	0.000
236	A	243	SER	0	-0.022	-0.024	19.973	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	244	GLY	0	0.044	0.031	15.829	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	245	TRP	0	0.023	0.008	15.627	-0.057	-0.057	0.000	0.000	0.000	0.000
239	A	246	LEU	0	-0.019	-0.006	16.985	-0.057	-0.057	0.000	0.000	0.000	0.000
240	A	247	LEU	0	-0.012	-0.013	11.983	-0.006	-0.006	0.000	0.000	0.000	0.000
241	A	248	HIS	0	0.016	0.000	14.695	-0.098	-0.098	0.000	0.000	0.000	0.000
242	A	249	ILE	0	0.005	0.013	16.176	-0.033	-0.033	0.000	0.000	0.000	0.000
243	A	250	PRO	0	-0.037	-0.020	14.986	-0.013	-0.013	0.000	0.000	0.000	0.000
244	A	251	ALA	0	0.020	0.016	12.934	-0.022	-0.022	0.000	0.000	0.000	0.000
245	A	252	CYS	0	0.008	0.023	14.286	-0.056	-0.056	0.000	0.000	0.000	0.000
246	A	253	TYR	0	-0.035	-0.014	17.566	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	254	LEU	0	0.006	-0.005	12.728	0.026	0.026	0.000	0.000	0.000	0.000
248	A	255	GLY	0	0.056	0.041	15.925	-0.032	-0.032	0.000	0.000	0.000	0.000
249	A	256	ILE	0	0.011	0.012	16.598	0.016	0.016	0.000	0.000	0.000	0.000
250	A	257	ALA	0	-0.028	-0.020	17.917	0.020	0.020	0.000	0.000	0.000	0.000
251	A	258	LEU	0	-0.009	-0.006	13.099	0.021	0.021	0.000	0.000	0.000	0.000
252	A	259	ALA	0	0.029	0.037	17.725	0.002	0.002	0.000	0.000	0.000	0.000
253	A	260	ALA	0	-0.024	-0.013	20.841	0.030	0.030	0.000	0.000	0.000	0.000
254	A	261	ARG	1	0.778	0.845	15.003	0.575	0.575	0.000	0.000	0.000	0.000
255	A	262	ASP	-1	-0.787	-0.872	18.246	-0.572	-0.572	0.000	0.000	0.000	0.000
256	A	263	PHE	0	0.014	0.003	21.056	0.032	0.032	0.000	0.000	0.000	0.000
257	A	264	ALA	0	-0.009	-0.009	24.305	0.023	0.023	0.000	0.000	0.000	0.000
258	A	265	LEU	0	0.005	0.001	19.998	0.025	0.025	0.000	0.000	0.000	0.000
259	A	266	GLU	-1	-0.867	-0.919	23.950	-0.281	-0.281	0.000	0.000	0.000	0.000
260	A	267	TYR	0	-0.037	-0.017	25.761	0.028	0.028	0.000	0.000	0.000	0.000
261	A	268	ALA	0	-0.021	-0.033	26.817	0.019	0.019	0.000	0.000	0.000	0.000
262	A	269	ALA	0	-0.021	-0.009	26.112	0.018	0.018	0.000	0.000	0.000	0.000
263	A	270	THR	0	-0.023	-0.017	28.226	0.018	0.018	0.000	0.000	0.000	0.000
264	A	271	TYR	0	-0.028	0.000	31.187	0.016	0.016	0.000	0.000	0.000	0.000
265	A	272	ARG	1	0.943	0.959	33.728	0.113	0.113	0.000	0.000	0.000	0.000
266	A	273	PRO	0	-0.019	0.007	36.314	0.003	0.003	0.000	0.000	0.000	0.000
267	A	274	ASN	0	-0.004	-0.029	39.302	0.000	0.000	0.000	0.000	0.000	0.000
268	A	275	THR	0	-0.002	0.001	41.272	0.002	0.002	0.000	0.000	0.000	0.000
269	A	276	LEU	0	-0.010	0.004	36.499	0.005	0.005	0.000	0.000	0.000	0.000
270	A	277	PRO	0	-0.002	0.001	38.802	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	278	HIS	1	0.866	0.953	34.207	0.104	0.104	0.000	0.000	0.000	0.000
272	A	279	PRO	0	0.054	0.026	31.096	0.007	0.007	0.000	0.000	0.000	0.000
273	A	280	ILE	0	-0.001	-0.003	30.719	0.008	0.008	0.000	0.000	0.000	0.000
274	A	281	ALA	0	0.009	0.006	27.196	0.007	0.007	0.000	0.000	0.000	0.000
275	A	282	GLU	-1	-0.853	-0.930	28.350	-0.123	-0.123	0.000	0.000	0.000	0.000
276	A	283	VAL	0	-0.092	-0.045	30.810	0.015	0.015	0.000	0.000	0.000	0.000
277	A	284	PRO	0	0.055	0.033	30.824	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	285	HIS	0	0.032	0.008	29.966	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	286	VAL	0	0.002	0.004	28.029	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	287	GLU	-1	-0.848	-0.923	26.177	-0.113	-0.113	0.000	0.000	0.000	0.000
281	A	288	GLN	0	-0.051	-0.023	24.964	0.001	0.001	0.000	0.000	0.000	0.000
282	A	289	LYS	1	0.895	0.950	24.870	0.096	0.096	0.000	0.000	0.000	0.000
283	A	290	LEU	0	0.012	-0.007	22.679	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	291	GLY	0	0.031	0.021	20.689	-0.025	-0.025	0.000	0.000	0.000	0.000
285	A	292	GLU	-1	-0.891	-0.953	19.940	-0.068	-0.068	0.000	0.000	0.000	0.000
286	A	293	MET	0	-0.059	-0.014	20.081	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	294	GLU	-1	-0.801	-0.883	15.835	-0.449	-0.449	0.000	0.000	0.000	0.000
288	A	295	LEU	0	-0.011	0.004	15.353	-0.015	-0.015	0.000	0.000	0.000	0.000
289	A	296	LYS	1	0.807	0.897	15.758	0.105	0.105	0.000	0.000	0.000	0.000
290	A	297	LEU	0	0.031	0.015	14.093	0.014	0.014	0.000	0.000	0.000	0.000
291	A	298	LEU	0	0.012	0.025	9.911	-0.044	-0.044	0.000	0.000	0.000	0.000
292	A	299	ALA	0	-0.005	0.004	10.974	0.066	0.066	0.000	0.000	0.000	0.000
293	A	300	ALA	0	-0.020	-0.018	12.492	0.086	0.086	0.000	0.000	0.000	0.000
294	A	301	ARG	1	0.763	0.813	9.333	1.212	1.212	0.000	0.000	0.000	0.000
295	A	302	THR	0	-0.009	-0.021	7.132	-0.069	-0.069	0.000	0.000	0.000	0.000
296	A	303	LEU	0	-0.040	-0.017	7.935	0.343	0.343	0.000	0.000	0.000	0.000
297	A	304	LEU	0	-0.012	-0.001	9.879	0.137	0.137	0.000	0.000	0.000	0.000
298	A	305	TYR	0	0.007	-0.041	4.601	-0.148	-0.114	-0.001	-0.004	-0.029	0.000
299	A	306	ASP	-1	-0.804	-0.872	6.049	3.033	3.033	0.000	0.000	0.000	0.000
300	A	307	LEU	0	-0.054	-0.039	7.189	0.075	0.075	0.000	0.000	0.000	0.000
301	A	308	ALA	0	0.036	0.036	7.646	0.021	0.021	0.000	0.000	0.000	0.000
302	A	309	ARG	1	0.874	0.921	2.331	-2.411	-1.856	2.895	-1.138	-2.312	0.000
303	A	310	ARG	1	0.797	0.884	6.666	-1.416	-1.416	0.000	0.000	0.000	0.000
304	A	311	PHE	0	0.002	-0.005	9.716	-0.071	-0.071	0.000	0.000	0.000	0.000
305	A	312	ASP	-1	-0.765	-0.873	8.120	-0.387	-0.387	0.000	0.000	0.000	0.000
306	A	313	ALA	0	-0.047	-0.013	8.949	-0.016	-0.016	0.000	0.000	0.000	0.000
307	A	314	ALA	0	-0.059	0.001	10.920	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	315	SER	0	-0.010	-0.041	14.170	-0.101	-0.101	0.000	0.000	0.000	0.000
309	A	316	PRO	0	0.053	0.004	17.786	0.005	0.005	0.000	0.000	0.000	0.000
310	A	317	GLU	-1	-0.877	-0.949	20.110	0.233	0.233	0.000	0.000	0.000	0.000
311	A	318	GLU	-1	-0.885	-0.916	16.555	0.579	0.579	0.000	0.000	0.000	0.000
312	A	319	ARG	1	0.827	0.904	13.507	-0.212	-0.212	0.000	0.000	0.000	0.000
313	A	320	VAL	0	-0.011	-0.001	17.759	-0.025	-0.025	0.000	0.000	0.000	0.000
314	A	321	LYS	1	0.890	0.945	19.625	-0.316	-0.316	0.000	0.000	0.000	0.000
315	A	322	LEU	0	0.012	0.019	13.759	0.018	0.018	0.000	0.000	0.000	0.000
316	A	323	GLN	0	-0.026	0.003	17.805	-0.040	-0.040	0.000	0.000	0.000	0.000
317	A	324	PRO	0	-0.043	-0.025	19.907	-0.026	-0.026	0.000	0.000	0.000	0.000
318	A	325	GLN	0	0.014	-0.004	15.617	-0.037	-0.037	0.000	0.000	0.000	0.000
319	A	326	PHE	0	0.037	0.019	13.471	-0.020	-0.020	0.000	0.000	0.000	0.000
320	A	327	GLY	0	0.022	0.015	16.852	-0.050	-0.050	0.000	0.000	0.000	0.000
321	A	328	ALA	0	-0.021	-0.023	17.479	-0.029	-0.029	0.000	0.000	0.000	0.000
322	A	329	VAL	0	0.027	0.018	13.043	-0.020	-0.020	0.000	0.000	0.000	0.000
323	A	330	LYS	1	0.919	0.983	15.834	0.003	0.003	0.000	0.000	0.000	0.000
324	A	331	THR	0	-0.034	-0.029	18.412	-0.026	-0.026	0.000	0.000	0.000	0.000
325	A	332	LEU	0	-0.030	-0.010	15.026	-0.021	-0.021	0.000	0.000	0.000	0.000
326	A	333	ALA	0	0.053	0.021	15.209	-0.025	-0.025	0.000	0.000	0.000	0.000
327	A	334	THR	0	-0.031	-0.019	17.075	-0.030	-0.030	0.000	0.000	0.000	0.000
328	A	335	ASN	0	-0.075	-0.052	20.470	-0.011	-0.011	0.000	0.000	0.000	0.000
329	A	336	ALA	0	-0.014	-0.001	17.936	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	337	ALA	0	0.015	0.002	18.861	-0.016	-0.016	0.000	0.000	0.000	0.000
331	A	338	ASN	0	-0.024	-0.041	20.325	0.000	0.000	0.000	0.000	0.000	0.000
332	A	339	GLN	0	0.003	0.004	22.657	0.002	0.002	0.000	0.000	0.000	0.000
333	A	340	VAL	0	0.004	0.004	18.808	0.007	0.007	0.000	0.000	0.000	0.000
334	A	341	VAL	0	0.035	0.015	22.234	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	342	ASP	-1	-0.815	-0.873	24.793	-0.095	-0.095	0.000	0.000	0.000	0.000
336	A	343	LEU	0	-0.011	-0.009	23.267	0.005	0.005	0.000	0.000	0.000	0.000
337	A	344	ALA	0	0.050	0.012	24.071	0.003	0.003	0.000	0.000	0.000	0.000
338	A	345	MET	0	-0.027	-0.012	25.999	0.004	0.004	0.000	0.000	0.000	0.000
339	A	346	ARG	1	0.737	0.839	29.345	0.100	0.100	0.000	0.000	0.000	0.000
340	A	347	VAL	0	-0.054	-0.014	26.353	0.010	0.010	0.000	0.000	0.000	0.000
341	A	348	VAL	0	-0.026	-0.004	28.678	0.004	0.004	0.000	0.000	0.000	0.000
342	A	349	GLY	0	0.008	0.011	31.247	0.008	0.008	0.000	0.000	0.000	0.000
343	A	350	GLY	0	0.007	-0.005	34.353	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	351	ARG	1	0.965	0.972	34.999	0.150	0.150	0.000	0.000	0.000	0.000
345	A	352	SER	0	0.005	0.000	31.535	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	353	LEU	0	0.025	0.010	33.267	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	354	SER	0	-0.054	-0.015	35.883	0.002	0.002	0.000	0.000	0.000	0.000
348	A	355	ARG	1	0.857	0.888	34.831	0.144	0.144	0.000	0.000	0.000	0.000
349	A	356	ALA	0	-0.029	-0.002	35.304	-0.006	-0.006	0.000	0.000	0.000	0.000
350	A	357	LEU	0	-0.041	-0.006	31.464	-0.009	-0.009	0.000	0.000	0.000	0.000
351	A	358	PRO	0	0.047	0.028	27.646	0.010	0.010	0.000	0.000	0.000	0.000
352	A	359	LEU	0	-0.009	-0.010	26.208	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	360	GLU	-1	-0.725	-0.841	28.777	-0.160	-0.160	0.000	0.000	0.000	0.000
354	A	361	ARG	1	0.987	0.999	26.672	0.264	0.264	0.000	0.000	0.000	0.000
355	A	362	TYR	0	0.010	0.007	24.331	0.006	0.006	0.000	0.000	0.000	0.000
356	A	363	TYR	0	-0.024	-0.015	26.165	0.005	0.005	0.000	0.000	0.000	0.000
357	A	364	ARG	1	0.705	0.818	28.374	0.175	0.175	0.000	0.000	0.000	0.000
358	A	365	ASP	-1	-0.819	-0.908	25.598	-0.217	-0.217	0.000	0.000	0.000	0.000
359	A	366	VAL	0	-0.061	-0.039	22.121	0.002	0.002	0.000	0.000	0.000	0.000
360	A	367	ARG	1	0.928	0.970	24.663	0.099	0.099	0.000	0.000	0.000	0.000
361	A	368	ALA	0	0.020	0.006	26.456	0.017	0.017	0.000	0.000	0.000	0.000
362	A	369	GLY	0	0.053	0.015	23.032	0.008	0.008	0.000	0.000	0.000	0.000
363	A	370	LEU	0	-0.059	-0.037	23.880	0.017	0.017	0.000	0.000	0.000	0.000
364	A	371	HIS	0	-0.046	-0.020	25.933	0.015	0.015	0.000	0.000	0.000	0.000
365	A	372	ASN	0	0.056	0.043	24.261	-0.009	-0.009	0.000	0.000	0.000	0.000
366	A	373	PRO	0	-0.002	0.007	25.589	0.010	0.010	0.000	0.000	0.000	0.000
367	A	374	PRO	0	0.005	0.009	22.485	-0.011	-0.011	0.000	0.000	0.000	0.000
368	A	375	MET	0	0.090	0.034	24.829	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	376	ASP	-1	-0.740	-0.848	24.413	-0.004	-0.004	0.000	0.000	0.000	0.000
370	A	377	ASP	-1	-0.821	-0.905	26.330	0.041	0.041	0.000	0.000	0.000	0.000
371	A	378	VAL	0	-0.034	-0.018	27.227	0.015	0.015	0.000	0.000	0.000	0.000
372	A	379	VAL	0	0.018	0.027	21.738	0.021	0.021	0.000	0.000	0.000	0.000
373	A	380	TYR	0	0.017	0.000	23.743	0.030	0.030	0.000	0.000	0.000	0.000
374	A	381	ARG	1	0.830	0.908	26.244	-0.033	-0.033	0.000	0.000	0.000	0.000
375	A	382	ASN	0	0.005	-0.016	25.240	0.011	0.011	0.000	0.000	0.000	0.000
376	A	383	LEU	0	0.018	0.022	20.439	0.023	0.023	0.000	0.000	0.000	0.000
377	A	384	ALA	0	-0.008	0.004	24.464	0.021	0.021	0.000	0.000	0.000	0.000
378	A	385	LYS	1	0.946	0.964	27.820	-0.094	-0.094	0.000	0.000	0.000	0.000
379	A	386	ALA	0	0.038	0.026	23.726	0.009	0.009	0.000	0.000	0.000	0.000
380	A	387	ALA	0	-0.042	-0.025	25.596	0.019	0.019	0.000	0.000	0.000	0.000
381	A	388	LEU	0	-0.021	-0.012	26.439	0.007	0.007	0.000	0.000	0.000	0.000
382	A	389	ALA	0	0.022	0.013	27.238	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	390	ARG	1	0.955	0.976	21.960	-0.317	-0.317	0.000	0.000	0.000	0.000
384	A	391	ARG	1	0.896	0.952	26.511	-0.168	-0.168	0.000	0.000	0.000	0.000
385	A	392	ALA	0	-0.036	-0.019	29.437	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	393	ALA	0	-0.005	-0.014	27.658	-0.005	-0.005	0.000	0.000	0.000	0.000
387	A	394	GLY	0	-0.018	0.003	28.593	0.004	0.004	0.000	0.000	0.000	0.000
388	A	395	GLN	0	0.009	0.026	29.390	-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:-2:SER)