FMO DATABASE

FMODB ID: 3JGJL

Calculation Name: 4FMV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FMV

Chain ID: A

ChEMBL ID:

UniProt ID: F1TBY8

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	386
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6625559.449861
FMO2-HF: Nuclear repulsion	6473760.006674
FMO2-HF: Total energy	-151799.443187
FMO2-MP2: Total energy	-152236.666308

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:3:SER)

Summations of interaction energy for fragment #1(A:3: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.
-16.159	-14.199	11.06	-6.858	-6.162	-0.047

Interaction energy analysis for fragmet #1(A:3:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.012

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	5	VAL	0	-0.026	-0.017	3.817	0.875	3.209	-0.010	-1.273	-1.052	0.007
4	A	6	THR	0	-0.035	-0.020	6.335	-0.240	-0.240	0.000	0.000	0.000	0.000
5	A	7	VAL	0	0.014	-0.011	8.808	0.112	0.112	0.000	0.000	0.000	0.000
6	A	8	ASN	0	0.027	0.007	12.227	-0.056	-0.056	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.020	-0.009	14.724	0.005	0.005	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.024	0.017	17.961	-0.003	-0.003	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.100	-0.061	16.766	0.008	0.008	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.001	-0.002	18.064	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.830	0.912	16.897	-0.124	-0.124	0.000	0.000	0.000	0.000
12	A	14	GLN	0	-0.001	0.009	20.263	0.012	0.012	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.846	-0.911	23.030	-0.044	-0.044	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.031	-0.013	21.801	0.001	0.001	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.792	0.873	25.853	0.043	0.043	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.022	-0.004	27.770	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	19	PHE	0	0.007	-0.009	22.366	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.014	0.001	28.228	0.001	0.001	0.000	0.000	0.000	0.000
19	A	21	ALA	0	-0.002	0.018	30.462	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.008	-0.015	33.171	0.007	0.007	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.016	-0.055	36.628	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.042	0.030	39.704	0.003	0.003	0.000	0.000	0.000	0.000
23	A	25	TRP	0	0.001	-0.012	41.420	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	26	CYS	0	-0.059	-0.009	40.804	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.007	0.014	43.582	0.000	0.000	0.000	0.000	0.000	0.000
26	A	28	THR	0	-0.021	-0.016	45.821	0.000	0.000	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.024	0.024	40.105	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	30	SER	0	0.026	0.007	43.708	0.001	0.001	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.836	-0.947	42.943	-0.068	-0.068	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.042	-0.002	39.578	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.057	0.028	38.109	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	34	MET	0	0.015	0.016	37.808	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	35	ASN	0	0.003	0.000	37.779	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.014	0.024	35.530	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.017	-0.010	32.596	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	38	TYR	0	-0.026	-0.060	32.934	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	39	GLY	0	-0.020	0.007	34.691	0.001	0.001	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.902	-0.958	33.251	-0.129	-0.129	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.027	-0.018	28.924	-0.013	-0.013	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.013	0.002	29.264	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	43	TYR	0	-0.014	-0.018	28.828	0.005	0.005	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.065	0.023	29.528	0.008	0.008	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.012	0.016	30.494	0.008	0.008	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.019	0.010	33.689	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.798	0.891	35.258	0.056	0.056	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.002	0.005	37.547	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.804	0.868	41.107	0.040	0.040	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.073	-0.040	43.029	0.000	0.000	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.841	-0.883	46.246	-0.035	-0.035	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.705	-0.835	48.419	-0.030	-0.030	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.030	0.015	51.356	0.002	0.002	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.113	-0.044	53.392	0.001	0.001	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.003	0.004	55.065	0.001	0.001	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.779	-0.882	56.633	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.006	0.009	58.653	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	TRP	0	0.016	-0.006	55.435	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.785	0.878	57.403	0.015	0.015	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.028	-0.015	60.139	0.001	0.001	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.003	0.019	58.963	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	ASN	0	-0.026	0.004	59.522	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	63	PHE	0	0.093	0.024	54.209	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	SER	0	0.011	0.008	54.314	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.888	0.937	53.496	0.026	0.026	0.000	0.000	0.000	0.000
64	A	66	TRP	0	-0.011	-0.015	50.326	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	SER	0	-0.021	-0.017	49.774	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	68	PRO	0	-0.003	0.000	48.257	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.691	-0.813	43.399	-0.056	-0.056	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.002	0.012	45.252	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.027	-0.013	46.705	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.017	-0.027	42.233	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.071	0.031	42.088	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.900	0.970	42.603	0.040	0.040	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.861	0.943	42.156	0.060	0.060	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.007	0.004	38.212	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.019	-0.010	38.842	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.056	-0.010	40.809	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.824	0.910	36.967	0.081	0.081	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.017	0.000	36.459	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.071	-0.020	35.143	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.017	0.004	33.658	0.006	0.006	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.022	-0.011	36.857	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	84	PHE	0	0.013	0.008	34.135	0.004	0.004	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.009	0.013	39.230	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	86	SER	0	0.028	-0.019	38.463	0.002	0.002	0.000	0.000	0.000	0.000
85	A	87	PRO	0	0.001	0.018	41.318	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	88	TRP	0	0.053	0.010	39.026	0.001	0.001	0.000	0.000	0.000	0.000
87	A	89	ASN	0	0.052	0.030	44.550	0.004	0.004	0.000	0.000	0.000	0.000
88	A	90	PRO	0	-0.007	0.018	48.143	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	PRO	0	0.005	-0.010	50.754	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.068	0.031	54.084	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.075	-0.054	55.872	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	MET	0	-0.082	-0.044	54.168	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	GLN	0	0.017	0.008	50.757	0.001	0.001	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.853	-0.906	54.486	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.035	0.024	54.390	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	PHE	0	-0.023	-0.018	48.787	0.001	0.001	0.000	0.000	0.000	0.000
97	A	99	SER	0	0.014	0.007	53.914	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.867	0.959	44.515	0.010	0.010	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.030	-0.031	48.376	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.014	0.009	51.086	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.814	-0.864	50.525	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.058	-0.050	53.074	0.000	0.000	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.053	-0.041	52.431	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.000	0.025	49.878	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.018	-0.010	50.147	0.001	0.001	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.833	0.900	49.595	0.005	0.005	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.019	0.002	50.012	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.851	0.886	51.966	0.011	0.011	0.000	0.000	0.000	0.000
109	A	111	TYR	0	-0.032	-0.062	51.459	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.839	-0.882	55.145	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.815	0.911	55.447	0.011	0.011	0.000	0.000	0.000	0.000
112	A	114	TYR	0	0.029	0.024	49.859	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	115	THR	0	0.013	-0.005	52.685	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.751	-0.856	54.749	-0.014	-0.014	0.000	0.000	0.000	0.000
115	A	117	TYR	0	0.011	-0.020	46.075	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.041	0.024	50.232	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.037	-0.022	51.296	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	120	TYR	0	0.031	0.013	49.174	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.022	0.005	46.065	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	122	ASN	0	0.001	-0.003	49.016	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.024	-0.003	50.905	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	124	TYR	0	0.010	0.003	45.055	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	VAL	0	0.024	0.008	46.032	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.822	0.904	48.404	0.021	0.021	0.000	0.000	0.000	0.000
125	A	127	TYR	0	0.025	0.012	50.486	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	128	MET	0	0.003	-0.001	46.240	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.898	0.942	48.326	0.027	0.027	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.871	-0.917	49.892	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	131	ASN	0	-0.130	-0.076	50.999	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	132	GLY	0	-0.002	-0.004	49.453	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.022	-0.010	43.694	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.834	-0.906	44.370	-0.029	-0.029	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.043	-0.021	42.390	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	136	TYR	0	-0.030	-0.033	34.069	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.033	-0.003	38.063	0.003	0.003	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.027	-0.010	40.088	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.045	-0.030	38.820	0.004	0.004	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.021	0.006	40.989	0.000	0.000	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.049	-0.034	41.479	0.002	0.002	0.000	0.000	0.000	0.000
140	A	142	ASN	0	0.018	0.017	38.365	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.764	-0.866	35.697	-0.041	-0.041	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.004	0.009	38.716	0.001	0.001	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.769	-0.881	36.611	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	146	TYR	0	-0.079	-0.033	38.179	0.001	0.001	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.090	0.009	40.240	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	148	GLN	0	-0.092	-0.028	43.685	0.002	0.002	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.872	-0.927	44.634	-0.028	-0.028	0.000	0.000	0.000	0.000
148	A	150	TRP	0	-0.097	-0.054	39.746	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	151	THR	0	-0.012	-0.003	46.429	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	TRP	0	0.018	0.003	42.345	0.000	0.000	0.000	0.000	0.000	0.000
151	A	153	TRP	0	-0.080	-0.051	43.922	0.002	0.002	0.000	0.000	0.000	0.000
152	A	154	THR	0	-0.015	-0.039	43.493	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	PRO	0	0.047	-0.004	40.393	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	GLN	0	-0.034	-0.012	42.421	0.002	0.002	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.746	-0.823	45.702	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	158	MET	0	0.037	0.020	40.964	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.008	0.003	42.875	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	ASN	0	0.015	0.005	44.603	0.001	0.001	0.000	0.000	0.000	0.000
159	A	161	PHE	0	0.025	0.019	45.779	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	MET	0	0.002	0.003	41.045	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.804	0.899	45.175	-0.011	-0.011	0.000	0.000	0.000	0.000
162	A	164	ASN	0	-0.031	-0.023	47.406	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	ASN	0	-0.005	-0.006	49.285	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.031	0.015	44.919	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.059	0.048	46.738	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.111	-0.059	48.008	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	ILE	0	-0.031	-0.011	45.771	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	170	ASN	0	-0.052	-0.033	47.379	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	CYS	0	-0.074	-0.016	43.391	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.945	0.977	37.757	0.029	0.029	0.000	0.000	0.000	0.000
171	A	173	VAL	0	0.013	-0.001	41.066	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	174	MET	0	-0.075	-0.021	34.393	0.000	0.000	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.040	0.011	37.132	0.000	0.000	0.000	0.000	0.000	0.000
174	A	176	PRO	0	-0.023	-0.021	35.114	0.001	0.001	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.716	-0.782	34.696	-0.042	-0.042	0.000	0.000	0.000	0.000
176	A	178	SER	0	-0.029	-0.037	33.863	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.066	0.008	33.433	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	180	GLN	0	-0.028	-0.012	30.328	0.000	0.000	0.000	0.000	0.000	0.000
179	A	181	PHE	0	0.017	0.020	26.093	0.005	0.005	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.040	0.022	30.426	0.008	0.008	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.834	0.903	27.312	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	184	ASN	0	0.025	0.015	32.977	0.000	0.000	0.000	0.000	0.000	0.000
183	A	185	MET	0	-0.018	0.003	36.038	0.001	0.001	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.014	-0.017	33.609	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	187	ASP	-1	-0.829	-0.889	33.972	0.029	0.029	0.000	0.000	0.000	0.000
186	A	188	PRO	0	-0.035	-0.025	36.527	0.002	0.002	0.000	0.000	0.000	0.000
187	A	189	ILE	0	0.017	0.009	38.133	0.001	0.001	0.000	0.000	0.000	0.000
188	A	190	LEU	0	0.002	0.011	32.818	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	ASN	0	-0.059	-0.042	36.635	0.006	0.006	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.769	-0.855	39.251	0.014	0.014	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.024	0.002	41.615	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	194	THR	0	0.010	0.013	42.845	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.010	-0.014	42.176	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.044	-0.012	36.140	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.940	-0.976	39.592	0.009	0.009	0.000	0.000	0.000	0.000
196	A	198	ASN	0	-0.089	-0.049	42.019	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.034	-0.005	34.671	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.799	-0.898	37.606	-0.010	-0.010	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.065	-0.039	32.835	0.000	0.000	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.041	0.008	31.526	0.001	0.001	0.000	0.000	0.000	0.000
201	A	203	GLY	0	0.013	0.007	31.747	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	204	CYS	0	-0.106	-0.044	29.016	0.004	0.004	0.000	0.000	0.000	0.000
203	A	205	HIS	1	0.816	0.898	30.602	0.038	0.038	0.000	0.000	0.000	0.000
204	A	206	PHE	0	0.065	0.000	22.982	0.007	0.007	0.000	0.000	0.000	0.000
205	A	207	TYR	0	-0.031	-0.032	27.868	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.028	0.010	28.406	0.007	0.007	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.063	-0.028	25.245	0.005	0.005	0.000	0.000	0.000	0.000
208	A	210	SER	0	0.019	-0.001	23.035	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	211	VAL	0	0.092	0.014	16.983	0.009	0.009	0.000	0.000	0.000	0.000
210	A	212	ASN	0	0.020	0.025	20.455	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	213	ASN	0	-0.053	-0.026	21.291	0.017	0.017	0.000	0.000	0.000	0.000
212	A	214	MET	0	0.000	0.023	21.276	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.021	0.030	21.143	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	216	TYR	0	-0.018	-0.052	23.116	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	217	PRO	0	0.020	0.002	24.901	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.002	0.006	26.961	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	TYR	0	0.091	0.030	27.716	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	220	GLN	0	0.021	-0.002	24.510	0.000	0.000	0.000	0.000	0.000	0.000
219	A	221	GLN	0	-0.027	0.010	27.883	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.851	0.930	30.372	-0.040	-0.040	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.021	-0.002	29.161	-0.006	-0.006	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.005	-0.001	31.403	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	225	GLY	0	0.003	-0.004	33.233	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	226	LYS	1	0.832	0.944	32.644	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.773	-0.862	30.352	-0.037	-0.037	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.013	0.007	26.012	0.003	0.003	0.000	0.000	0.000	0.000
227	A	229	TRP	0	-0.060	-0.042	27.849	-0.010	-0.010	0.000	0.000	0.000	0.000
228	A	230	MET	0	-0.005	0.022	26.295	0.009	0.009	0.000	0.000	0.000	0.000
229	A	231	THR	0	-0.061	-0.087	28.503	-0.009	-0.009	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.757	-0.845	31.071	-0.058	-0.058	0.000	0.000	0.000	0.000
231	A	233	LYS	1	0.799	0.888	25.727	0.101	0.101	0.000	0.000	0.000	0.000
232	A	234	TYR	0	-0.053	-0.014	29.982	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	235	PHE	0	0.035	-0.006	24.087	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	236	ASP	-1	-0.860	-0.940	29.074	-0.098	-0.098	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.827	-0.886	29.540	-0.135	-0.135	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.786	-0.904	28.314	-0.165	-0.165	0.000	0.000	0.000	0.000
237	A	239	THR	0	-0.042	-0.028	27.491	-0.019	-0.019	0.000	0.000	0.000	0.000
238	A	240	THR	0	0.049	-0.004	21.254	0.001	0.001	0.000	0.000	0.000	0.000
239	A	241	GLY	0	0.005	0.014	22.374	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	242	ASN	0	0.056	0.010	22.561	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	243	ILE	0	-0.015	0.010	21.437	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	244	MET	0	-0.045	0.012	17.612	-0.044	-0.044	0.000	0.000	0.000	0.000
243	A	245	ASN	0	-0.017	-0.007	19.037	-0.021	-0.021	0.000	0.000	0.000	0.000
244	A	246	MET	0	-0.024	0.015	21.033	0.010	0.010	0.000	0.000	0.000	0.000
245	A	247	SER	0	-0.031	-0.042	17.931	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.798	0.885	13.602	0.222	0.222	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.735	-0.847	17.311	-0.089	-0.089	0.000	0.000	0.000	0.000
248	A	250	ILE	0	0.011	0.025	20.157	0.026	0.026	0.000	0.000	0.000	0.000
249	A	251	HIS	0	0.028	0.015	12.552	-0.005	-0.005	0.000	0.000	0.000	0.000
250	A	252	ASP	-1	-0.798	-0.878	15.774	-0.130	-0.130	0.000	0.000	0.000	0.000
251	A	253	SER	0	-0.032	-0.035	17.661	0.041	0.041	0.000	0.000	0.000	0.000
252	A	254	MET	0	-0.030	-0.001	18.073	0.024	0.024	0.000	0.000	0.000	0.000
253	A	255	VAL	0	0.002	-0.004	13.064	0.033	0.033	0.000	0.000	0.000	0.000
254	A	256	THR	0	-0.037	-0.023	16.511	0.050	0.050	0.000	0.000	0.000	0.000
255	A	257	GLY	0	0.002	-0.007	17.957	0.018	0.018	0.000	0.000	0.000	0.000
256	A	258	ASN	0	-0.116	-0.037	18.800	0.012	0.012	0.000	0.000	0.000	0.000
257	A	259	MET	0	0.011	0.023	21.519	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	260	ASN	0	0.013	0.000	23.652	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.030	0.016	26.329	-0.009	-0.009	0.000	0.000	0.000	0.000
260	A	262	TYR	0	-0.023	-0.023	24.072	0.002	0.002	0.000	0.000	0.000	0.000
261	A	263	ILE	0	-0.078	-0.037	26.587	-0.009	-0.009	0.000	0.000	0.000	0.000
262	A	264	TYR	0	-0.001	-0.008	28.052	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	TRP	0	0.070	0.033	30.444	0.007	0.007	0.000	0.000	0.000	0.000
264	A	266	TRP	0	-0.039	-0.040	33.676	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	267	ILE	0	0.016	0.002	35.408	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	268	THR	0	-0.076	-0.047	36.883	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	269	TRP	0	0.055	0.030	37.836	0.006	0.006	0.000	0.000	0.000	0.000
268	A	270	PRO	0	0.042	0.023	36.960	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	271	ASN	0	0.017	0.025	33.962	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	272	GLY	0	0.047	0.021	33.218	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	273	LEU	0	-0.046	-0.025	30.050	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	274	ALA	0	0.027	0.009	33.435	-0.007	-0.007	0.000	0.000	0.000	0.000
273	A	275	THR	0	0.015	0.022	36.526	0.004	0.004	0.000	0.000	0.000	0.000
274	A	276	SER	0	0.041	0.001	40.009	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	277	SER	0	-0.047	-0.028	42.934	0.001	0.001	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.032	0.003	40.412	0.000	0.000	0.000	0.000	0.000	0.000
277	A	279	THR	0	-0.056	-0.007	36.394	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	280	ILE	0	0.015	0.004	32.107	0.003	0.003	0.000	0.000	0.000	0.000
279	A	281	TYR	0	-0.030	-0.016	31.766	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	282	LYS	1	0.880	0.927	25.104	0.227	0.227	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.829	0.903	26.605	0.118	0.118	0.000	0.000	0.000	0.000
282	A	284	ALA	0	0.002	0.016	27.028	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	285	TYR	0	0.024	0.003	26.198	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	286	VAL	0	0.005	0.007	21.551	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	287	LEU	0	0.008	0.009	22.907	-0.014	-0.014	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.033	0.003	24.900	0.004	0.004	0.000	0.000	0.000	0.000
287	A	289	GLN	0	-0.026	-0.016	20.065	0.013	0.013	0.000	0.000	0.000	0.000
288	A	290	PHE	0	0.020	0.016	18.094	-0.025	-0.025	0.000	0.000	0.000	0.000
289	A	291	ALA	0	0.005	0.001	22.589	0.010	0.010	0.000	0.000	0.000	0.000
290	A	292	LYS	1	0.844	0.937	26.127	0.163	0.163	0.000	0.000	0.000	0.000
291	A	293	PHE	0	-0.044	-0.046	22.664	0.007	0.007	0.000	0.000	0.000	0.000
292	A	294	ILE	0	-0.038	0.005	19.996	0.004	0.004	0.000	0.000	0.000	0.000
293	A	295	ARG	1	0.840	0.926	24.210	0.137	0.137	0.000	0.000	0.000	0.000
294	A	296	PRO	0	0.044	0.009	27.246	0.003	0.003	0.000	0.000	0.000	0.000
295	A	297	GLY	0	-0.015	0.001	28.573	0.001	0.001	0.000	0.000	0.000	0.000
296	A	298	TYR	0	-0.036	-0.016	23.241	0.000	0.000	0.000	0.000	0.000	0.000
297	A	299	LYS	1	0.900	0.947	22.964	0.035	0.035	0.000	0.000	0.000	0.000
298	A	300	ARG	1	0.906	0.948	15.101	-0.049	-0.049	0.000	0.000	0.000	0.000
299	A	301	VAL	0	-0.034	-0.019	15.735	0.021	0.021	0.000	0.000	0.000	0.000
300	A	302	ASP	-1	-0.834	-0.882	13.241	0.186	0.186	0.000	0.000	0.000	0.000
301	A	303	ALA	0	0.024	-0.006	10.680	-0.057	-0.057	0.000	0.000	0.000	0.000
302	A	304	THR	0	-0.022	0.003	4.037	-0.687	-0.492	0.000	-0.050	-0.145	0.000
303	A	305	ALA	0	0.064	0.035	7.462	-0.326	-0.326	0.000	0.000	0.000	0.000
304	A	306	THR	0	-0.008	-0.009	6.538	-0.240	-0.240	0.000	0.000	0.000	0.000
305	A	307	PRO	0	-0.027	0.014	2.703	0.239	1.575	0.325	-0.589	-1.072	0.004
306	A	308	ASN	0	0.055	0.027	1.804	-17.550	-19.918	10.747	-4.704	-3.674	-0.058
307	A	309	THR	0	0.039	0.008	4.550	1.081	1.179	-0.001	-0.031	-0.066	0.000
308	A	310	ASN	0	-0.055	-0.026	8.108	-0.053	-0.053	0.000	0.000	0.000	0.000
309	A	311	VAL	0	0.014	0.024	6.781	0.069	0.069	0.000	0.000	0.000	0.000
310	A	312	TYR	0	-0.004	-0.005	8.039	0.050	0.050	0.000	0.000	0.000	0.000
311	A	313	VAL	0	-0.011	-0.006	8.276	-0.081	-0.081	0.000	0.000	0.000	0.000
312	A	314	SER	0	-0.017	0.009	10.629	0.193	0.193	0.000	0.000	0.000	0.000
313	A	315	ALA	0	0.032	-0.003	13.502	-0.080	-0.080	0.000	0.000	0.000	0.000
314	A	316	TYR	0	0.017	-0.010	15.429	0.075	0.075	0.000	0.000	0.000	0.000
315	A	317	THR	0	-0.008	0.001	19.095	-0.024	-0.024	0.000	0.000	0.000	0.000
316	A	318	GLY	0	0.080	0.034	21.718	0.018	0.018	0.000	0.000	0.000	0.000
317	A	319	ASP	-1	-0.835	-0.903	25.495	-0.125	-0.125	0.000	0.000	0.000	0.000
318	A	320	ASN	0	-0.025	-0.006	26.279	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	321	LYS	1	0.837	0.918	24.072	0.123	0.123	0.000	0.000	0.000	0.000
320	A	322	ALA	0	-0.002	-0.002	18.460	0.017	0.017	0.000	0.000	0.000	0.000
321	A	323	VAL	0	0.001	-0.005	18.987	-0.025	-0.025	0.000	0.000	0.000	0.000
322	A	324	ILE	0	-0.010	0.002	12.473	0.025	0.025	0.000	0.000	0.000	0.000
323	A	325	VAL	0	0.001	0.014	14.910	-0.027	-0.027	0.000	0.000	0.000	0.000
324	A	326	ALA	0	-0.012	-0.013	11.052	-0.023	-0.023	0.000	0.000	0.000	0.000
325	A	327	ILE	0	-0.010	-0.010	12.223	0.054	0.054	0.000	0.000	0.000	0.000
326	A	328	ASN	0	-0.010	-0.004	11.336	-0.188	-0.188	0.000	0.000	0.000	0.000
327	A	329	THR	0	0.038	0.000	12.474	0.087	0.087	0.000	0.000	0.000	0.000
328	A	330	GLY	0	0.001	0.010	12.887	0.099	0.099	0.000	0.000	0.000	0.000
329	A	331	THR	0	-0.009	-0.021	13.820	-0.005	-0.005	0.000	0.000	0.000	0.000
330	A	332	ALA	0	0.018	0.008	13.693	0.056	0.056	0.000	0.000	0.000	0.000
331	A	333	ALA	0	-0.013	-0.009	12.969	-0.095	-0.095	0.000	0.000	0.000	0.000
332	A	334	VAL	0	0.000	0.009	7.018	0.035	0.035	0.000	0.000	0.000	0.000
333	A	335	SER	0	-0.019	0.008	6.703	0.204	0.204	0.000	0.000	0.000	0.000
334	A	336	GLN	0	-0.058	-0.047	3.946	-1.156	-0.791	-0.001	-0.211	-0.153	0.000
335	A	337	LYS	1	0.888	0.950	5.378	1.904	1.904	0.000	0.000	0.000	0.000
336	A	338	PHE	0	0.025	0.009	6.741	-0.578	-0.578	0.000	0.000	0.000	0.000
337	A	339	ASN	0	-0.047	-0.036	7.311	0.072	0.072	0.000	0.000	0.000	0.000
338	A	340	PHE	0	0.018	0.013	10.872	0.093	0.093	0.000	0.000	0.000	0.000
339	A	341	GLN	0	0.000	0.002	12.132	0.055	0.055	0.000	0.000	0.000	0.000
340	A	342	ASN	0	-0.045	-0.045	15.133	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	343	GLY	0	0.066	0.028	18.536	0.002	0.002	0.000	0.000	0.000	0.000
342	A	344	SER	0	-0.025	-0.024	18.131	-0.027	-0.027	0.000	0.000	0.000	0.000
343	A	345	ALA	0	0.032	0.022	18.971	0.016	0.016	0.000	0.000	0.000	0.000
344	A	346	SER	0	-0.012	-0.002	20.196	-0.018	-0.018	0.000	0.000	0.000	0.000
345	A	347	SER	0	-0.038	-0.029	20.016	-0.010	-0.010	0.000	0.000	0.000	0.000
346	A	348	VAL	0	0.001	0.000	16.637	0.017	0.017	0.000	0.000	0.000	0.000
347	A	349	VAL	0	0.001	0.014	20.099	-0.008	-0.008	0.000	0.000	0.000	0.000
348	A	350	SER	0	0.011	-0.005	17.988	-0.024	-0.024	0.000	0.000	0.000	0.000
349	A	351	TYR	0	0.017	0.020	19.990	0.042	0.042	0.000	0.000	0.000	0.000
350	A	352	VAL	0	-0.010	0.002	18.464	-0.036	-0.036	0.000	0.000	0.000	0.000
351	A	353	THR	0	0.011	-0.007	20.246	0.055	0.055	0.000	0.000	0.000	0.000
352	A	354	ASP	-1	-0.733	-0.854	19.956	-0.399	-0.399	0.000	0.000	0.000	0.000
353	A	355	SER	0	0.003	0.002	21.747	0.027	0.027	0.000	0.000	0.000	0.000
354	A	356	SER	0	-0.058	-0.026	24.121	0.025	0.025	0.000	0.000	0.000	0.000
355	A	357	ARG	1	0.843	0.909	19.822	0.393	0.393	0.000	0.000	0.000	0.000
356	A	358	ASN	0	0.047	0.023	24.819	-0.019	-0.019	0.000	0.000	0.000	0.000
357	A	359	MET	0	-0.014	0.015	23.899	0.019	0.019	0.000	0.000	0.000	0.000
358	A	360	ALA	0	-0.027	0.002	24.426	0.014	0.014	0.000	0.000	0.000	0.000
359	A	361	ALA	0	0.021	0.008	23.488	-0.028	-0.028	0.000	0.000	0.000	0.000
360	A	362	GLY	0	0.015	0.002	20.707	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	363	ALA	0	-0.047	-0.017	18.523	0.031	0.031	0.000	0.000	0.000	0.000
362	A	364	ASN	0	0.014	-0.005	19.604	-0.036	-0.036	0.000	0.000	0.000	0.000
363	A	365	ILE	0	-0.029	-0.012	15.089	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	366	ALA	0	0.021	0.008	18.634	0.021	0.021	0.000	0.000	0.000	0.000
365	A	367	VAL	0	-0.034	-0.008	16.149	-0.063	-0.063	0.000	0.000	0.000	0.000
366	A	368	THR	0	0.014	0.010	16.358	0.070	0.070	0.000	0.000	0.000	0.000
367	A	369	ASN	0	-0.052	-0.028	15.376	-0.018	-0.018	0.000	0.000	0.000	0.000
368	A	370	GLY	0	0.062	0.041	15.277	0.006	0.006	0.000	0.000	0.000	0.000
369	A	371	SER	0	-0.025	-0.013	10.511	-0.075	-0.075	0.000	0.000	0.000	0.000
370	A	372	PHE	0	0.035	0.019	12.077	0.072	0.072	0.000	0.000	0.000	0.000
371	A	373	THR	0	0.009	-0.004	8.479	-0.221	-0.221	0.000	0.000	0.000	0.000
372	A	374	ALA	0	0.006	0.016	10.115	0.227	0.227	0.000	0.000	0.000	0.000
373	A	375	GLN	0	0.019	0.004	10.289	-0.350	-0.350	0.000	0.000	0.000	0.000
374	A	376	LEU	0	0.029	0.013	9.168	0.116	0.116	0.000	0.000	0.000	0.000
375	A	377	PRO	0	0.016	-0.003	12.695	-0.017	-0.017	0.000	0.000	0.000	0.000
376	A	378	ALA	0	-0.006	0.024	14.837	-0.054	-0.054	0.000	0.000	0.000	0.000
377	A	379	GLN	0	-0.030	-0.030	15.619	0.077	0.077	0.000	0.000	0.000	0.000
378	A	380	SER	0	-0.034	-0.032	15.424	0.055	0.055	0.000	0.000	0.000	0.000
379	A	381	ILE	0	0.008	0.013	15.661	-0.076	-0.076	0.000	0.000	0.000	0.000
380	A	382	THR	0	0.003	-0.003	15.030	0.051	0.051	0.000	0.000	0.000	0.000
381	A	383	THR	0	-0.041	-0.019	16.155	-0.048	-0.048	0.000	0.000	0.000	0.000
382	A	384	PHE	0	-0.005	-0.016	13.327	0.003	0.003	0.000	0.000	0.000	0.000
383	A	385	VAL	0	0.004	-0.002	18.035	0.026	0.026	0.000	0.000	0.000	0.000
384	A	386	GLY	0	0.052	0.031	20.997	-0.013	-0.013	0.000	0.000	0.000	0.000
385	A	387	ASN	0	-0.040	-0.014	21.839	0.018	0.018	0.000	0.000	0.000	0.000
386	A	388	ALA	0	0.013	0.012	22.093	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:SER)