FMO DATABASE

FMODB ID: JQKQ9

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	OptH
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	-6623605.462168
FMO2-HF: Nuclear repulsion	6471806.770528
FMO2-HF: Total energy	-151798.69164
FMO2-MP2: Total energy	-152235.901974

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.
-14.079	-9.115	5.302	-4.912	-5.353	-0.04

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 : -0.040 / q_NPA : -0.029

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	-0.022	-0.016	3.573	2.205	3.662	0.043	-0.748	-0.751	0.003
4	A	6	THR	0	-0.041	-0.026	5.910	-0.139	-0.139	0.000	0.000	0.000	0.000
5	A	7	VAL	0	0.013	-0.010	8.610	-0.006	-0.006	0.000	0.000	0.000	0.000
6	A	8	ASN	0	0.053	0.035	11.817	-0.010	-0.010	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.017	-0.007	14.455	-0.023	-0.023	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.015	0.010	17.703	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.112	-0.063	16.420	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.026	-0.018	17.742	-0.015	-0.015	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.899	0.961	16.526	-0.042	-0.042	0.000	0.000	0.000	0.000
12	A	14	GLN	0	0.020	0.018	20.015	0.019	0.019	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.932	-0.969	22.772	-0.058	-0.058	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.045	-0.018	21.554	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.882	0.945	25.476	0.073	0.073	0.000	0.000	0.000	0.000
16	A	18	GLY	0	-0.004	-0.023	27.372	0.004	0.004	0.000	0.000	0.000	0.000
17	A	19	PHE	0	0.028	0.000	22.206	-0.008	-0.008	0.000	0.000	0.000	0.000
18	A	20	GLY	0	0.012	0.000	27.868	0.008	0.008	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.001	0.020	30.169	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	22	SER	0	-0.003	-0.007	32.889	0.008	0.008	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.022	-0.051	36.364	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.044	0.031	39.446	0.004	0.004	0.000	0.000	0.000	0.000
23	A	25	TRP	0	0.002	-0.014	41.206	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	26	CYS	0	-0.068	-0.009	40.608	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	27	GLY	0	-0.003	0.014	43.350	0.001	0.001	0.000	0.000	0.000	0.000
26	A	28	THR	0	-0.027	-0.021	45.548	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	29	ILE	0	0.015	0.017	39.852	0.000	0.000	0.000	0.000	0.000	0.000
28	A	30	SER	0	0.013	0.003	43.352	0.002	0.002	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.823	-0.942	42.617	-0.065	-0.065	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.058	-0.002	39.408	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.055	0.020	37.762	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	34	MET	0	0.023	0.018	37.484	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	35	ASN	0	-0.013	-0.015	37.413	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.008	0.023	35.231	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.007	-0.006	32.307	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	38	TYR	0	-0.033	-0.069	32.568	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	39	GLY	0	-0.032	-0.003	34.279	0.002	0.002	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.920	-0.957	32.729	-0.106	-0.106	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.050	-0.043	28.512	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.028	-0.005	28.872	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	43	TYR	0	0.001	-0.007	28.621	0.001	0.001	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.063	0.026	29.046	0.007	0.007	0.000	0.000	0.000	0.000
43	A	45	ILE	0	0.002	0.022	30.103	0.008	0.008	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.016	0.021	33.319	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.798	0.906	35.115	0.094	0.094	0.000	0.000	0.000	0.000
46	A	48	LEU	0	-0.010	-0.008	37.250	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.845	0.915	40.838	0.060	0.060	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.059	-0.031	42.781	0.002	0.002	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.854	-0.903	45.991	-0.054	-0.054	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.738	-0.864	48.471	-0.052	-0.052	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.022	0.014	51.141	0.002	0.002	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.122	-0.051	53.137	0.002	0.002	0.000	0.000	0.000	0.000
53	A	55	GLY	0	-0.005	0.000	54.843	0.002	0.002	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.810	-0.899	56.398	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	57	ALA	0	-0.014	-0.005	58.427	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	TRP	0	0.014	-0.005	55.152	0.001	0.001	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.865	0.947	57.122	0.031	0.031	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.068	-0.031	59.856	0.001	0.001	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.014	0.022	58.646	0.001	0.001	0.000	0.000	0.000	0.000
60	A	62	ASN	0	-0.024	-0.003	59.228	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	63	PHE	0	0.087	0.022	53.817	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	64	SER	0	0.022	0.023	54.008	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.914	0.965	53.179	0.040	0.040	0.000	0.000	0.000	0.000
64	A	66	TRP	0	-0.003	-0.009	50.028	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	67	SER	0	-0.031	-0.036	49.463	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	68	PRO	0	-0.016	-0.007	48.103	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.676	-0.821	43.185	-0.072	-0.072	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.003	0.016	44.922	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.031	-0.019	46.346	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.016	-0.022	41.901	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.062	0.028	41.730	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.918	0.962	42.218	0.044	0.044	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.903	0.967	41.821	0.061	0.061	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.018	0.014	37.726	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.026	0.003	38.430	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.053	-0.009	40.370	0.001	0.001	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.857	0.929	36.493	0.074	0.074	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.017	0.000	36.015	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.073	-0.018	34.720	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.016	0.002	33.342	0.006	0.006	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.025	-0.006	36.476	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	84	PHE	0	0.005	0.000	34.022	0.004	0.004	0.000	0.000	0.000	0.000
83	A	85	ALA	0	0.006	0.013	38.899	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	86	SER	0	0.019	-0.015	38.258	0.001	0.001	0.000	0.000	0.000	0.000
85	A	87	PRO	0	0.014	0.022	41.071	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	88	TRP	0	0.035	0.002	39.142	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	89	ASN	0	0.054	0.034	44.376	0.001	0.001	0.000	0.000	0.000	0.000
88	A	90	PRO	0	-0.005	0.015	47.972	0.000	0.000	0.000	0.000	0.000	0.000
89	A	91	PRO	0	0.008	-0.004	50.559	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.074	0.034	53.886	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.099	-0.065	55.707	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	MET	0	-0.094	-0.051	54.017	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	GLN	0	0.017	0.002	50.594	0.001	0.001	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.858	-0.914	54.361	-0.031	-0.031	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.024	0.012	54.295	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	98	PHE	0	-0.041	-0.028	48.786	0.002	0.002	0.000	0.000	0.000	0.000
97	A	99	SER	0	0.017	0.008	53.884	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.910	0.975	44.573	0.053	0.053	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.031	-0.031	49.038	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.009	0.005	51.131	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.823	-0.880	50.672	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.059	-0.053	53.076	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.065	-0.034	52.277	0.001	0.001	0.000	0.000	0.000	0.000
104	A	106	ALA	0	-0.001	0.021	49.852	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	GLN	0	0.073	0.030	50.090	0.003	0.003	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.871	0.919	49.507	0.033	0.033	0.000	0.000	0.000	0.000
107	A	109	LEU	0	0.000	0.007	49.772	0.001	0.001	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.836	0.870	51.818	0.031	0.031	0.000	0.000	0.000	0.000
109	A	111	TYR	0	-0.029	-0.077	51.077	0.001	0.001	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.838	-0.871	54.991	-0.028	-0.028	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.888	0.963	55.121	0.030	0.030	0.000	0.000	0.000	0.000
112	A	114	TYR	0	0.027	0.026	49.631	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	115	THR	0	0.014	-0.003	52.455	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.832	-0.929	54.494	-0.031	-0.031	0.000	0.000	0.000	0.000
115	A	117	TYR	0	0.014	-0.021	45.828	0.000	0.000	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.043	0.026	49.966	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.033	-0.019	51.031	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	120	TYR	0	0.023	0.007	49.144	0.000	0.000	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.026	0.008	45.773	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	122	ASN	0	0.005	-0.011	48.708	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.038	-0.011	50.588	0.000	0.000	0.000	0.000	0.000	0.000
122	A	124	TYR	0	0.004	0.003	44.900	0.000	0.000	0.000	0.000	0.000	0.000
123	A	125	VAL	0	0.022	0.007	45.778	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.852	0.920	48.059	0.031	0.031	0.000	0.000	0.000	0.000
125	A	127	TYR	0	0.015	0.009	50.069	0.000	0.000	0.000	0.000	0.000	0.000
126	A	128	MET	0	-0.008	-0.005	45.985	0.000	0.000	0.000	0.000	0.000	0.000
127	A	129	LYS	1	1.002	1.009	48.612	0.034	0.034	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.889	-0.929	49.499	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	131	ASN	0	-0.142	-0.082	50.714	0.001	0.001	0.000	0.000	0.000	0.000
130	A	132	GLY	0	-0.016	-0.006	49.035	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.025	-0.012	43.258	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.907	-0.952	43.736	-0.038	-0.038	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.053	-0.035	41.820	-0.003	-0.003	0.000	0.000	0.000	0.000
134	A	136	TYR	0	-0.006	-0.009	34.275	0.003	0.003	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.029	-0.013	37.739	0.002	0.002	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.024	-0.009	39.747	-0.003	-0.003	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.047	-0.030	38.729	0.003	0.003	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.038	0.013	40.730	0.002	0.002	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.045	-0.029	41.266	0.005	0.005	0.000	0.000	0.000	0.000
140	A	142	ASN	0	0.054	0.038	37.999	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.799	-0.882	35.678	-0.092	-0.092	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.004	0.006	38.540	0.002	0.002	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.756	-0.877	36.738	-0.073	-0.073	0.000	0.000	0.000	0.000
144	A	146	TYR	0	-0.082	-0.031	38.075	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.084	0.010	40.192	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	148	GLN	0	-0.038	0.000	43.618	0.001	0.001	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.915	-0.950	44.661	-0.061	-0.061	0.000	0.000	0.000	0.000
148	A	150	TRP	0	-0.104	-0.058	39.763	0.000	0.000	0.000	0.000	0.000	0.000
149	A	151	THR	0	-0.020	-0.005	46.294	0.003	0.003	0.000	0.000	0.000	0.000
150	A	152	TRP	0	-0.027	-0.011	42.218	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	153	TRP	0	-0.055	-0.038	43.665	0.004	0.004	0.000	0.000	0.000	0.000
152	A	154	THR	0	-0.008	-0.011	43.400	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	155	PRO	0	0.061	0.001	40.335	0.001	0.001	0.000	0.000	0.000	0.000
154	A	156	GLN	0	-0.028	-0.008	42.324	0.001	0.001	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.803	-0.857	45.596	-0.039	-0.039	0.000	0.000	0.000	0.000
156	A	158	MET	0	0.034	0.021	40.736	0.001	0.001	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.020	-0.001	42.891	0.001	0.001	0.000	0.000	0.000	0.000
158	A	160	ASN	0	0.019	0.003	44.438	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	PHE	0	0.014	0.017	45.644	0.002	0.002	0.000	0.000	0.000	0.000
160	A	162	MET	0	-0.001	0.000	40.468	0.000	0.000	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.817	0.909	44.951	0.025	0.025	0.000	0.000	0.000	0.000
162	A	164	ASN	0	-0.026	-0.020	47.235	0.002	0.002	0.000	0.000	0.000	0.000
163	A	165	ASN	0	-0.005	-0.011	49.063	0.001	0.001	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.028	0.011	44.663	0.000	0.000	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.055	0.047	46.465	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.108	-0.052	47.779	0.001	0.001	0.000	0.000	0.000	0.000
167	A	169	ILE	0	-0.015	-0.002	45.631	0.000	0.000	0.000	0.000	0.000	0.000
168	A	170	ASN	0	-0.035	-0.015	47.075	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	CYS	0	-0.080	-0.022	43.082	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.956	0.986	37.471	0.048	0.048	0.000	0.000	0.000	0.000
171	A	173	VAL	0	0.031	0.013	40.790	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	174	MET	0	-0.080	-0.020	34.282	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.023	-0.001	36.878	0.001	0.001	0.000	0.000	0.000	0.000
174	A	176	PRO	0	-0.015	-0.019	34.990	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.713	-0.783	34.528	-0.081	-0.081	0.000	0.000	0.000	0.000
176	A	178	SER	0	-0.038	-0.049	33.691	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.070	0.020	33.314	-0.007	-0.007	0.000	0.000	0.000	0.000
178	A	180	GLN	0	-0.013	-0.006	30.151	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	181	PHE	0	-0.005	0.008	25.937	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.029	0.016	30.350	0.001	0.001	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.846	0.902	27.177	0.098	0.098	0.000	0.000	0.000	0.000
182	A	184	ASN	0	0.008	0.009	32.901	0.002	0.002	0.000	0.000	0.000	0.000
183	A	185	MET	0	-0.004	0.013	35.988	0.004	0.004	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.007	-0.026	33.471	0.000	0.000	0.000	0.000	0.000	0.000
185	A	187	ASP	-1	-0.840	-0.896	33.928	-0.046	-0.046	0.000	0.000	0.000	0.000
186	A	188	PRO	0	-0.043	-0.032	36.410	0.004	0.004	0.000	0.000	0.000	0.000
187	A	189	ILE	0	0.017	0.014	37.986	0.003	0.003	0.000	0.000	0.000	0.000
188	A	190	LEU	0	0.011	0.006	32.796	0.003	0.003	0.000	0.000	0.000	0.000
189	A	191	ASN	0	-0.043	-0.029	37.001	0.005	0.005	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.788	-0.867	39.220	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.016	-0.003	41.542	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	194	THR	0	0.014	0.017	42.757	0.000	0.000	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.010	-0.018	42.023	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.049	-0.018	36.019	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.934	-0.972	39.452	-0.023	-0.023	0.000	0.000	0.000	0.000
196	A	198	ASN	0	-0.089	-0.047	41.885	0.000	0.000	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.032	-0.006	34.461	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.817	-0.915	37.326	-0.038	-0.038	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.063	-0.031	32.515	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.040	0.009	31.260	0.001	0.001	0.000	0.000	0.000	0.000
201	A	203	GLY	0	0.003	0.001	31.493	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	204	CYS	0	-0.087	-0.030	28.734	0.001	0.001	0.000	0.000	0.000	0.000
203	A	205	HIS	1	0.782	0.876	30.431	0.092	0.092	0.000	0.000	0.000	0.000
204	A	206	PHE	0	0.078	0.007	22.996	0.001	0.001	0.000	0.000	0.000	0.000
205	A	207	TYR	0	-0.044	-0.064	27.811	-0.020	-0.020	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.021	0.008	28.441	0.010	0.010	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.059	-0.027	24.976	0.003	0.003	0.000	0.000	0.000	0.000
208	A	210	SER	0	0.005	-0.001	23.084	-0.013	-0.013	0.000	0.000	0.000	0.000
209	A	211	VAL	0	0.091	0.015	16.993	0.012	0.012	0.000	0.000	0.000	0.000
210	A	212	ASN	0	0.018	0.016	20.454	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	213	ASN	0	-0.041	-0.012	21.308	0.026	0.026	0.000	0.000	0.000	0.000
212	A	214	MET	0	0.019	0.030	21.142	0.005	0.005	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.023	0.035	21.041	0.008	0.008	0.000	0.000	0.000	0.000
214	A	216	TYR	0	-0.018	-0.040	22.993	0.002	0.002	0.000	0.000	0.000	0.000
215	A	217	PRO	0	0.022	-0.001	25.003	0.006	0.006	0.000	0.000	0.000	0.000
216	A	218	LEU	0	0.000	0.011	26.951	0.005	0.005	0.000	0.000	0.000	0.000
217	A	219	TYR	0	0.092	0.034	27.578	0.004	0.004	0.000	0.000	0.000	0.000
218	A	220	GLN	0	0.016	-0.004	24.413	0.010	0.010	0.000	0.000	0.000	0.000
219	A	221	GLN	0	-0.053	-0.021	27.792	0.004	0.004	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.886	0.952	30.287	0.023	0.023	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.020	0.002	28.985	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.002	0.003	31.266	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	225	GLY	0	-0.001	-0.006	33.019	0.000	0.000	0.000	0.000	0.000	0.000
224	A	226	LYS	1	0.838	0.947	32.482	0.030	0.030	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.819	-0.902	30.054	-0.070	-0.070	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.013	0.009	25.719	0.001	0.001	0.000	0.000	0.000	0.000
227	A	229	TRP	0	-0.064	-0.048	27.546	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	230	MET	0	-0.004	0.018	25.970	0.008	0.008	0.000	0.000	0.000	0.000
229	A	231	THR	0	-0.058	-0.091	28.271	-0.006	-0.006	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.773	-0.844	30.841	-0.098	-0.098	0.000	0.000	0.000	0.000
231	A	233	LYS	1	0.838	0.919	25.780	0.186	0.186	0.000	0.000	0.000	0.000
232	A	234	TYR	0	-0.028	-0.005	29.833	0.001	0.001	0.000	0.000	0.000	0.000
233	A	235	PHE	0	0.013	-0.015	24.069	-0.010	-0.010	0.000	0.000	0.000	0.000
234	A	236	ASP	-1	-0.867	-0.939	28.994	-0.143	-0.143	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.840	-0.899	29.615	-0.171	-0.171	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.782	-0.899	28.264	-0.187	-0.187	0.000	0.000	0.000	0.000
237	A	239	THR	0	-0.045	-0.023	27.460	-0.016	-0.016	0.000	0.000	0.000	0.000
238	A	240	THR	0	0.042	-0.006	21.352	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	241	GLY	0	0.005	0.014	22.441	-0.029	-0.029	0.000	0.000	0.000	0.000
240	A	242	ASN	0	0.056	0.009	22.582	-0.031	-0.031	0.000	0.000	0.000	0.000
241	A	243	ILE	0	-0.020	0.011	21.420	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	244	MET	0	-0.049	0.001	17.790	-0.053	-0.053	0.000	0.000	0.000	0.000
243	A	245	ASN	0	-0.013	-0.003	18.978	-0.052	-0.052	0.000	0.000	0.000	0.000
244	A	246	MET	0	-0.029	0.013	20.965	0.002	0.002	0.000	0.000	0.000	0.000
245	A	247	SER	0	-0.032	-0.030	17.634	0.001	0.001	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.874	0.935	14.114	0.476	0.476	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.780	-0.868	17.197	-0.209	-0.209	0.000	0.000	0.000	0.000
248	A	250	ILE	0	0.015	0.022	20.031	0.023	0.023	0.000	0.000	0.000	0.000
249	A	251	HIS	0	0.033	0.032	12.206	-0.024	-0.024	0.000	0.000	0.000	0.000
250	A	252	ASP	-1	-0.854	-0.933	15.742	-0.378	-0.378	0.000	0.000	0.000	0.000
251	A	253	SER	0	-0.036	-0.041	17.493	0.045	0.045	0.000	0.000	0.000	0.000
252	A	254	MET	0	-0.024	-0.001	17.707	0.035	0.035	0.000	0.000	0.000	0.000
253	A	255	VAL	0	-0.011	-0.013	12.832	0.041	0.041	0.000	0.000	0.000	0.000
254	A	256	THR	0	-0.039	-0.021	16.234	0.042	0.042	0.000	0.000	0.000	0.000
255	A	257	GLY	0	-0.003	-0.009	17.782	0.027	0.027	0.000	0.000	0.000	0.000
256	A	258	ASN	0	-0.104	-0.034	19.090	0.029	0.029	0.000	0.000	0.000	0.000
257	A	259	MET	0	0.005	0.016	21.279	0.010	0.010	0.000	0.000	0.000	0.000
258	A	260	ASN	0	0.023	0.008	23.306	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.026	0.012	25.970	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	262	TYR	0	-0.025	-0.021	23.810	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	263	ILE	0	-0.078	-0.034	26.298	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	264	TYR	0	-0.011	-0.024	27.947	-0.005	-0.005	0.000	0.000	0.000	0.000
263	A	265	TRP	0	0.061	0.033	30.212	0.011	0.011	0.000	0.000	0.000	0.000
264	A	266	TRP	0	-0.031	-0.038	33.478	0.000	0.000	0.000	0.000	0.000	0.000
265	A	267	ILE	0	0.022	0.003	35.177	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	268	THR	0	-0.073	-0.042	36.649	-0.003	-0.003	0.000	0.000	0.000	0.000
267	A	269	TRP	0	0.050	0.022	37.688	0.006	0.006	0.000	0.000	0.000	0.000
268	A	270	PRO	0	0.043	0.022	36.804	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	271	ASN	0	0.043	0.037	33.803	-0.004	-0.004	0.000	0.000	0.000	0.000
270	A	272	GLY	0	0.033	0.019	33.084	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	273	LEU	0	-0.039	-0.024	29.891	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	274	ALA	0	0.030	0.010	33.223	-0.003	-0.003	0.000	0.000	0.000	0.000
273	A	275	THR	0	0.017	0.026	36.306	0.002	0.002	0.000	0.000	0.000	0.000
274	A	276	SER	0	0.029	-0.004	39.806	0.000	0.000	0.000	0.000	0.000	0.000
275	A	277	SER	0	-0.045	-0.029	42.703	0.001	0.001	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.034	-0.002	40.148	0.002	0.002	0.000	0.000	0.000	0.000
277	A	279	THR	0	-0.055	-0.003	36.284	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	280	ILE	0	0.026	0.011	31.798	0.000	0.000	0.000	0.000	0.000	0.000
279	A	281	TYR	0	-0.031	-0.019	31.475	-0.003	-0.003	0.000	0.000	0.000	0.000
280	A	282	LYS	1	0.867	0.923	24.906	0.217	0.217	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.845	0.904	26.415	0.149	0.149	0.000	0.000	0.000	0.000
282	A	284	ALA	0	0.007	0.020	26.800	-0.007	-0.007	0.000	0.000	0.000	0.000
283	A	285	TYR	0	0.025	0.004	25.878	0.000	0.000	0.000	0.000	0.000	0.000
284	A	286	VAL	0	-0.008	0.003	21.385	-0.014	-0.014	0.000	0.000	0.000	0.000
285	A	287	LEU	0	0.011	0.009	22.617	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.027	0.010	24.561	0.004	0.004	0.000	0.000	0.000	0.000
287	A	289	GLN	0	-0.015	-0.007	20.014	0.022	0.022	0.000	0.000	0.000	0.000
288	A	290	PHE	0	0.020	0.019	17.664	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	291	ALA	0	0.005	0.000	22.201	0.015	0.015	0.000	0.000	0.000	0.000
290	A	292	LYS	1	0.874	0.960	25.654	0.137	0.137	0.000	0.000	0.000	0.000
291	A	293	PHE	0	-0.045	-0.051	22.211	0.014	0.014	0.000	0.000	0.000	0.000
292	A	294	ILE	0	-0.042	0.010	19.660	0.009	0.009	0.000	0.000	0.000	0.000
293	A	295	ARG	1	0.851	0.927	23.736	0.116	0.116	0.000	0.000	0.000	0.000
294	A	296	PRO	0	0.016	-0.006	26.801	0.001	0.001	0.000	0.000	0.000	0.000
295	A	297	GLY	0	0.008	0.016	28.206	0.005	0.005	0.000	0.000	0.000	0.000
296	A	298	TYR	0	-0.031	-0.014	22.592	0.010	0.010	0.000	0.000	0.000	0.000
297	A	299	LYS	1	0.976	0.995	22.486	0.028	0.028	0.000	0.000	0.000	0.000
298	A	300	ARG	1	0.904	0.945	14.801	0.090	0.090	0.000	0.000	0.000	0.000
299	A	301	VAL	0	-0.048	-0.030	15.286	0.025	0.025	0.000	0.000	0.000	0.000
300	A	302	ASP	-1	-0.859	-0.911	12.944	0.083	0.083	0.000	0.000	0.000	0.000
301	A	303	ALA	0	0.009	-0.012	10.303	-0.005	-0.005	0.000	0.000	0.000	0.000
302	A	304	THR	0	-0.019	0.009	3.813	-0.823	-0.562	0.002	-0.085	-0.178	0.000
303	A	305	ALA	0	0.063	0.034	7.198	-0.399	-0.399	0.000	0.000	0.000	0.000
304	A	306	THR	0	-0.017	-0.022	6.269	-0.008	-0.008	0.000	0.000	0.000	0.000
305	A	307	PRO	0	-0.039	0.020	2.452	0.125	1.322	0.553	-0.634	-1.117	0.004
306	A	308	ASN	0	0.069	0.019	2.023	-15.789	-14.246	4.705	-3.209	-3.040	-0.047
307	A	309	THR	0	0.032	0.007	4.787	1.164	1.229	-0.001	-0.015	-0.048	0.000
308	A	310	ASN	0	-0.063	-0.025	8.367	0.104	0.104	0.000	0.000	0.000	0.000
309	A	311	VAL	0	0.011	0.024	6.732	0.213	0.213	0.000	0.000	0.000	0.000
310	A	312	TYR	0	-0.013	-0.009	7.963	-0.145	-0.145	0.000	0.000	0.000	0.000
311	A	313	VAL	0	-0.005	-0.002	8.050	0.034	0.034	0.000	0.000	0.000	0.000
312	A	314	SER	0	-0.007	0.013	10.257	0.167	0.167	0.000	0.000	0.000	0.000
313	A	315	ALA	0	0.028	-0.006	13.074	-0.045	-0.045	0.000	0.000	0.000	0.000
314	A	316	TYR	0	0.013	-0.011	15.014	0.053	0.053	0.000	0.000	0.000	0.000
315	A	317	THR	0	-0.014	-0.001	18.727	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	318	GLY	0	0.073	0.028	21.349	0.005	0.005	0.000	0.000	0.000	0.000
317	A	319	ASP	-1	-0.836	-0.909	25.123	-0.071	-0.071	0.000	0.000	0.000	0.000
318	A	320	ASN	0	-0.048	-0.023	25.881	0.002	0.002	0.000	0.000	0.000	0.000
319	A	321	LYS	1	0.853	0.941	23.594	0.079	0.079	0.000	0.000	0.000	0.000
320	A	322	ALA	0	0.004	0.001	18.027	0.008	0.008	0.000	0.000	0.000	0.000
321	A	323	VAL	0	0.002	-0.005	18.388	-0.014	-0.014	0.000	0.000	0.000	0.000
322	A	324	ILE	0	-0.014	0.002	11.982	0.012	0.012	0.000	0.000	0.000	0.000
323	A	325	VAL	0	0.002	0.013	14.435	-0.007	-0.007	0.000	0.000	0.000	0.000
324	A	326	ALA	0	-0.011	-0.015	10.782	-0.063	-0.063	0.000	0.000	0.000	0.000
325	A	327	ILE	0	-0.013	-0.008	11.962	0.094	0.094	0.000	0.000	0.000	0.000
326	A	328	ASN	0	-0.014	-0.007	11.195	-0.312	-0.312	0.000	0.000	0.000	0.000
327	A	329	THR	0	0.033	-0.001	12.421	0.101	0.101	0.000	0.000	0.000	0.000
328	A	330	GLY	0	-0.006	0.006	12.953	0.088	0.088	0.000	0.000	0.000	0.000
329	A	331	THR	0	-0.007	-0.016	13.900	0.027	0.027	0.000	0.000	0.000	0.000
330	A	332	ALA	0	0.030	0.011	13.581	0.073	0.073	0.000	0.000	0.000	0.000
331	A	333	ALA	0	-0.015	-0.009	12.799	-0.109	-0.109	0.000	0.000	0.000	0.000
332	A	334	VAL	0	0.006	0.012	6.684	0.073	0.073	0.000	0.000	0.000	0.000
333	A	335	SER	0	-0.037	-0.005	7.020	0.091	0.091	0.000	0.000	0.000	0.000
334	A	336	GLN	0	-0.040	-0.038	3.488	-0.856	-0.415	0.000	-0.221	-0.219	0.000
335	A	337	LYS	1	0.915	0.976	5.417	0.531	0.531	0.000	0.000	0.000	0.000
336	A	338	PHE	0	0.021	0.007	6.613	-0.692	-0.692	0.000	0.000	0.000	0.000
337	A	339	ASN	0	-0.012	-0.015	7.405	0.040	0.040	0.000	0.000	0.000	0.000
338	A	340	PHE	0	0.008	0.007	10.872	0.032	0.032	0.000	0.000	0.000	0.000
339	A	341	GLN	0	-0.002	-0.004	12.291	0.052	0.052	0.000	0.000	0.000	0.000
340	A	342	ASN	0	-0.053	-0.056	15.352	-0.022	-0.022	0.000	0.000	0.000	0.000
341	A	343	GLY	0	0.058	0.023	18.700	-0.016	-0.016	0.000	0.000	0.000	0.000
342	A	344	SER	0	-0.024	-0.022	18.211	0.003	0.003	0.000	0.000	0.000	0.000
343	A	345	ALA	0	0.039	0.025	18.967	-0.005	-0.005	0.000	0.000	0.000	0.000
344	A	346	SER	0	-0.004	-0.001	20.196	0.002	0.002	0.000	0.000	0.000	0.000
345	A	347	SER	0	-0.057	-0.034	20.013	0.003	0.003	0.000	0.000	0.000	0.000
346	A	348	VAL	0	0.007	0.003	16.522	0.000	0.000	0.000	0.000	0.000	0.000
347	A	349	VAL	0	0.003	0.015	19.914	0.003	0.003	0.000	0.000	0.000	0.000
348	A	350	SER	0	-0.002	0.004	17.850	-0.026	-0.026	0.000	0.000	0.000	0.000
349	A	351	TYR	0	0.031	0.022	19.578	0.036	0.036	0.000	0.000	0.000	0.000
350	A	352	VAL	0	-0.011	-0.002	18.131	-0.039	-0.039	0.000	0.000	0.000	0.000
351	A	353	THR	0	0.016	-0.011	19.959	0.051	0.051	0.000	0.000	0.000	0.000
352	A	354	ASP	-1	-0.756	-0.877	19.661	-0.344	-0.344	0.000	0.000	0.000	0.000
353	A	355	SER	0	-0.016	-0.004	21.531	0.029	0.029	0.000	0.000	0.000	0.000
354	A	356	SER	0	-0.025	-0.003	23.940	0.024	0.024	0.000	0.000	0.000	0.000
355	A	357	ARG	1	0.850	0.916	19.467	0.297	0.297	0.000	0.000	0.000	0.000
356	A	358	ASN	0	0.043	0.020	24.549	-0.029	-0.029	0.000	0.000	0.000	0.000
357	A	359	MET	0	-0.012	0.005	23.583	0.018	0.018	0.000	0.000	0.000	0.000
358	A	360	ALA	0	-0.032	-0.001	24.055	0.017	0.017	0.000	0.000	0.000	0.000
359	A	361	ALA	0	0.021	0.008	23.077	-0.021	-0.021	0.000	0.000	0.000	0.000
360	A	362	GLY	0	0.025	-0.003	20.449	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	363	ALA	0	-0.060	-0.025	18.480	0.025	0.025	0.000	0.000	0.000	0.000
362	A	364	ASN	0	0.016	-0.002	19.488	-0.031	-0.031	0.000	0.000	0.000	0.000
363	A	365	ILE	0	-0.038	-0.015	15.015	0.007	0.007	0.000	0.000	0.000	0.000
364	A	366	ALA	0	0.023	0.006	18.687	0.004	0.004	0.000	0.000	0.000	0.000
365	A	367	VAL	0	-0.031	-0.007	16.201	-0.019	-0.019	0.000	0.000	0.000	0.000
366	A	368	THR	0	0.009	0.004	16.379	0.027	0.027	0.000	0.000	0.000	0.000
367	A	369	ASN	0	-0.035	-0.015	15.083	-0.007	-0.007	0.000	0.000	0.000	0.000
368	A	370	GLY	0	0.047	0.033	15.284	0.023	0.023	0.000	0.000	0.000	0.000
369	A	371	SER	0	-0.033	-0.021	10.551	-0.015	-0.015	0.000	0.000	0.000	0.000
370	A	372	PHE	0	0.031	0.015	12.111	0.030	0.030	0.000	0.000	0.000	0.000
371	A	373	THR	0	-0.006	-0.009	8.826	-0.095	-0.095	0.000	0.000	0.000	0.000
372	A	374	ALA	0	0.006	0.015	10.130	0.112	0.112	0.000	0.000	0.000	0.000
373	A	375	GLN	0	0.013	0.001	10.256	-0.125	-0.125	0.000	0.000	0.000	0.000
374	A	376	LEU	0	0.031	0.012	8.884	0.053	0.053	0.000	0.000	0.000	0.000
375	A	377	PRO	0	0.012	-0.004	12.336	-0.016	-0.016	0.000	0.000	0.000	0.000
376	A	378	ALA	0	0.004	0.028	14.590	-0.079	-0.079	0.000	0.000	0.000	0.000
377	A	379	GLN	0	-0.020	-0.034	15.562	0.080	0.080	0.000	0.000	0.000	0.000
378	A	380	SER	0	-0.043	-0.032	14.982	0.068	0.068	0.000	0.000	0.000	0.000
379	A	381	ILE	0	0.022	0.018	15.527	-0.098	-0.098	0.000	0.000	0.000	0.000
380	A	382	THR	0	0.002	-0.004	14.630	0.080	0.080	0.000	0.000	0.000	0.000
381	A	383	THR	0	-0.047	-0.020	15.854	-0.065	-0.065	0.000	0.000	0.000	0.000
382	A	384	PHE	0	-0.005	-0.017	12.852	0.028	0.028	0.000	0.000	0.000	0.000
383	A	385	VAL	0	0.004	-0.002	17.580	0.010	0.010	0.000	0.000	0.000	0.000
384	A	386	GLY	0	0.051	0.030	20.562	0.003	0.003	0.000	0.000	0.000	0.000
385	A	387	ASN	0	-0.039	-0.011	21.565	0.000	0.000	0.000	0.000	0.000	0.000
386	A	388	ALA	0	0.007	0.006	21.787	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)