FMO DATABASE

FMODB ID: LNRN9

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	OptAll
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	-6631230.016839
FMO2-HF: Nuclear repulsion	6479430.141061
FMO2-HF: Total energy	-151799.875778
FMO2-MP2: Total energy	-152237.001117

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.
-20.412	-21.986	19.015	-9.399	-8.043	-0.064

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 : -0.018 / q_NPA : -0.015

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	-0.030	-0.022	3.859	1.284	3.461	-0.008	-1.146	-1.023	0.005
4	A	6	THR	0	-0.024	-0.003	6.242	-0.350	-0.350	0.000	0.000	0.000	0.000
5	A	7	VAL	0	0.019	-0.005	8.164	0.099	0.099	0.000	0.000	0.000	0.000
6	A	8	ASN	0	0.029	0.019	11.811	-0.092	-0.092	0.000	0.000	0.000	0.000
7	A	9	LEU	0	0.003	0.002	14.259	0.004	0.004	0.000	0.000	0.000	0.000
8	A	10	GLY	0	0.045	0.031	17.490	-0.012	-0.012	0.000	0.000	0.000	0.000
9	A	11	SER	0	-0.089	-0.052	16.105	0.000	0.000	0.000	0.000	0.000	0.000
10	A	12	THR	0	-0.005	-0.009	17.678	0.007	0.007	0.000	0.000	0.000	0.000
11	A	13	LYS	1	0.807	0.906	16.893	-0.178	-0.178	0.000	0.000	0.000	0.000
12	A	14	GLN	0	-0.026	0.002	19.905	0.009	0.009	0.000	0.000	0.000	0.000
13	A	15	GLU	-1	-0.825	-0.899	22.730	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	16	ILE	0	-0.022	-0.009	21.356	0.003	0.003	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.773	0.863	25.362	0.016	0.016	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.025	-0.002	27.575	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	19	PHE	0	0.027	0.000	21.951	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	20	GLY	0	-0.004	0.002	27.943	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	21	ALA	0	0.004	0.019	30.255	-0.003	-0.003	0.000	0.000	0.000	0.000
20	A	22	SER	0	0.003	-0.012	32.953	0.008	0.008	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.023	-0.063	36.396	-0.005	-0.005	0.000	0.000	0.000	0.000
22	A	24	ALA	0	0.044	0.038	39.751	0.002	0.002	0.000	0.000	0.000	0.000
23	A	25	TRP	0	-0.003	-0.018	41.271	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	26	CYS	0	-0.098	-0.009	40.384	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	27	GLY	0	0.012	0.021	43.153	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	28	THR	0	-0.016	-0.018	45.284	0.000	0.000	0.000	0.000	0.000	0.000
27	A	29	ILE	0	-0.008	0.010	39.838	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	30	SER	0	0.022	0.001	43.485	0.001	0.001	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.827	-0.945	42.518	-0.064	-0.064	0.000	0.000	0.000	0.000
30	A	32	TYR	0	-0.049	0.001	39.164	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	33	VAL	0	0.039	0.027	37.835	-0.005	-0.005	0.000	0.000	0.000	0.000
32	A	34	MET	0	0.002	0.008	37.530	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	35	ASN	0	0.002	-0.006	37.637	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	36	SER	0	0.021	0.003	35.168	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.035	-0.014	32.344	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	38	TYR	0	-0.021	-0.052	32.602	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.009	0.013	34.770	0.003	0.003	0.000	0.000	0.000	0.000
38	A	40	ASP	-1	-0.900	-0.933	33.172	-0.126	-0.126	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.034	-0.024	28.888	-0.014	-0.014	0.000	0.000	0.000	0.000
40	A	42	GLY	0	-0.015	0.002	29.096	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	43	TYR	0	-0.017	-0.025	28.490	0.007	0.007	0.000	0.000	0.000	0.000
42	A	44	SER	0	0.047	0.007	29.335	0.007	0.007	0.000	0.000	0.000	0.000
43	A	45	ILE	0	-0.012	0.015	30.101	0.008	0.008	0.000	0.000	0.000	0.000
44	A	46	LEU	0	-0.012	0.012	33.324	-0.007	-0.007	0.000	0.000	0.000	0.000
45	A	47	ARG	1	0.801	0.892	35.091	0.045	0.045	0.000	0.000	0.000	0.000
46	A	48	LEU	0	0.013	0.016	37.364	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.787	0.865	40.887	0.034	0.034	0.000	0.000	0.000	0.000
48	A	50	ILE	0	-0.059	-0.029	43.106	0.000	0.000	0.000	0.000	0.000	0.000
49	A	51	GLU	-1	-0.848	-0.900	46.100	-0.029	-0.029	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.667	-0.822	47.883	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	53	GLY	0	0.022	0.014	50.870	0.002	0.002	0.000	0.000	0.000	0.000
52	A	54	ILE	0	-0.107	-0.038	53.061	0.000	0.000	0.000	0.000	0.000	0.000
53	A	55	GLY	0	0.012	0.008	54.962	0.001	0.001	0.000	0.000	0.000	0.000
54	A	56	ASP	-1	-0.786	-0.877	56.314	-0.012	-0.012	0.000	0.000	0.000	0.000
55	A	57	ALA	0	0.004	0.014	58.391	0.001	0.001	0.000	0.000	0.000	0.000
56	A	58	TRP	0	0.032	0.007	55.107	0.000	0.000	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.792	0.885	57.134	0.010	0.010	0.000	0.000	0.000	0.000
58	A	60	THR	0	-0.046	-0.021	59.928	0.001	0.001	0.000	0.000	0.000	0.000
59	A	61	GLY	0	0.013	0.011	58.719	0.000	0.000	0.000	0.000	0.000	0.000
60	A	62	ASN	0	-0.006	0.014	59.007	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	63	PHE	0	0.041	0.004	53.825	0.000	0.000	0.000	0.000	0.000	0.000
62	A	64	SER	0	0.000	0.000	53.995	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.891	0.931	53.023	0.022	0.022	0.000	0.000	0.000	0.000
64	A	66	TRP	0	0.008	0.001	49.857	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	67	SER	0	-0.009	-0.005	49.271	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	68	PRO	0	-0.006	-0.007	48.010	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	69	GLU	-1	-0.685	-0.808	43.294	-0.049	-0.049	0.000	0.000	0.000	0.000
68	A	70	LEU	0	0.002	0.011	44.757	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	71	ALA	0	-0.027	-0.015	46.248	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.010	-0.006	41.850	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	73	ALA	0	0.062	0.017	41.616	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	74	LYS	1	0.879	0.953	42.107	0.035	0.035	0.000	0.000	0.000	0.000
73	A	75	LYS	1	0.820	0.922	41.752	0.056	0.056	0.000	0.000	0.000	0.000
74	A	76	ALA	0	0.023	0.017	37.855	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	77	SER	0	0.038	0.001	38.644	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	78	ALA	0	-0.070	-0.027	40.709	0.000	0.000	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.826	0.911	36.396	0.072	0.072	0.000	0.000	0.000	0.000
78	A	80	GLY	0	-0.019	0.005	36.158	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	81	ALA	0	-0.066	-0.015	34.862	0.000	0.000	0.000	0.000	0.000	0.000
80	A	82	ILE	0	-0.019	0.004	33.221	0.005	0.005	0.000	0.000	0.000	0.000
81	A	83	VAL	0	0.010	-0.008	36.410	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	84	PHE	0	0.008	0.003	34.055	0.004	0.004	0.000	0.000	0.000	0.000
83	A	85	ALA	0	-0.002	0.004	39.079	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	86	SER	0	0.035	-0.013	38.396	0.002	0.002	0.000	0.000	0.000	0.000
85	A	87	PRO	0	0.004	0.024	41.126	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	88	TRP	0	0.055	0.018	39.041	0.001	0.001	0.000	0.000	0.000	0.000
87	A	89	ASN	0	0.037	0.023	44.506	0.004	0.004	0.000	0.000	0.000	0.000
88	A	90	PRO	0	0.013	0.018	48.028	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	91	PRO	0	-0.001	-0.008	50.707	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	92	ALA	0	0.073	0.034	53.992	0.001	0.001	0.000	0.000	0.000	0.000
91	A	93	SER	0	-0.077	-0.060	55.752	0.001	0.001	0.000	0.000	0.000	0.000
92	A	94	MET	0	-0.089	-0.044	54.022	0.001	0.001	0.000	0.000	0.000	0.000
93	A	95	GLN	0	0.007	0.004	50.631	0.001	0.001	0.000	0.000	0.000	0.000
94	A	96	GLU	-1	-0.835	-0.909	54.217	0.000	0.000	0.000	0.000	0.000	0.000
95	A	97	ASN	0	0.047	0.043	54.069	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	98	PHE	0	-0.029	-0.022	48.526	0.002	0.002	0.000	0.000	0.000	0.000
97	A	99	SER	0	0.007	-0.009	53.393	0.000	0.000	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.836	0.952	44.331	0.004	0.004	0.000	0.000	0.000	0.000
99	A	101	SER	0	-0.034	-0.033	48.401	0.000	0.000	0.000	0.000	0.000	0.000
100	A	102	GLY	0	0.024	0.019	51.216	0.000	0.000	0.000	0.000	0.000	0.000
101	A	103	ASP	-1	-0.802	-0.877	50.141	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.051	-0.029	52.711	0.001	0.001	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.069	-0.047	52.552	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	106	ALA	0	0.038	0.042	49.580	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	107	GLN	0	-0.020	-0.034	50.000	0.002	0.002	0.000	0.000	0.000	0.000
106	A	108	ARG	1	0.810	0.886	49.283	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	109	LEU	0	-0.013	-0.001	49.665	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.838	0.889	51.558	0.006	0.006	0.000	0.000	0.000	0.000
109	A	111	TYR	0	-0.042	-0.058	51.333	0.000	0.000	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.847	-0.885	55.132	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	113	LYS	1	0.820	0.908	55.404	0.006	0.006	0.000	0.000	0.000	0.000
112	A	114	TYR	0	0.022	0.020	49.593	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	115	THR	0	0.024	0.000	52.335	0.000	0.000	0.000	0.000	0.000	0.000
114	A	116	GLU	-1	-0.753	-0.858	54.563	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	117	TYR	0	0.003	-0.030	45.813	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	118	ALA	0	0.045	0.024	49.966	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.032	-0.012	51.035	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	120	TYR	0	0.022	0.012	48.778	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.033	0.012	45.746	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	122	ASN	0	-0.017	-0.018	48.558	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	123	ALA	0	-0.026	-0.005	50.560	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	124	TYR	0	-0.002	-0.009	44.705	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	125	VAL	0	0.011	0.003	45.662	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	126	LYS	1	0.811	0.890	48.038	0.015	0.015	0.000	0.000	0.000	0.000
125	A	127	TYR	0	0.030	0.014	50.194	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	128	MET	0	0.003	0.005	46.070	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	129	LYS	1	0.872	0.921	47.806	0.018	0.018	0.000	0.000	0.000	0.000
128	A	130	ASP	-1	-0.836	-0.903	49.463	-0.019	-0.019	0.000	0.000	0.000	0.000
129	A	131	ASN	0	-0.103	-0.053	50.717	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	132	GLY	0	-0.004	-0.004	49.322	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	133	VAL	0	-0.039	-0.029	43.732	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	134	ASP	-1	-0.809	-0.891	43.960	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	135	LEU	0	-0.026	-0.002	41.951	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	136	TYR	0	-0.040	-0.042	33.576	0.002	0.002	0.000	0.000	0.000	0.000
135	A	137	ALA	0	0.021	-0.008	37.727	0.004	0.004	0.000	0.000	0.000	0.000
136	A	138	ILE	0	-0.017	-0.010	39.722	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	139	SER	0	-0.034	-0.026	38.860	0.005	0.005	0.000	0.000	0.000	0.000
138	A	140	VAL	0	0.019	0.002	40.752	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	141	GLN	0	-0.059	-0.035	41.330	0.001	0.001	0.000	0.000	0.000	0.000
140	A	142	ASN	0	0.022	0.019	38.365	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	143	GLU	-1	-0.769	-0.868	35.812	-0.031	-0.031	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.003	0.007	38.655	0.000	0.000	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.778	-0.884	36.269	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	146	TYR	0	-0.024	-0.028	37.981	0.001	0.001	0.000	0.000	0.000	0.000
145	A	147	ALA	0	0.029	0.032	40.117	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	148	GLN	0	-0.102	-0.067	43.370	0.003	0.003	0.000	0.000	0.000	0.000
147	A	149	ASP	-1	-0.867	-0.918	44.782	-0.023	-0.023	0.000	0.000	0.000	0.000
148	A	150	TRP	0	-0.098	-0.056	39.829	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	151	THR	0	-0.020	-0.010	46.185	0.002	0.002	0.000	0.000	0.000	0.000
150	A	152	TRP	0	0.045	0.018	42.202	0.001	0.001	0.000	0.000	0.000	0.000
151	A	153	TRP	0	-0.067	-0.054	43.861	0.002	0.002	0.000	0.000	0.000	0.000
152	A	154	THR	0	-0.012	-0.035	43.443	0.001	0.001	0.000	0.000	0.000	0.000
153	A	155	PRO	0	0.036	-0.012	40.198	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	156	GLN	0	-0.026	-0.003	42.297	0.002	0.002	0.000	0.000	0.000	0.000
155	A	157	GLU	-1	-0.739	-0.814	45.665	0.004	0.004	0.000	0.000	0.000	0.000
156	A	158	MET	0	0.036	0.021	40.902	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	159	LEU	0	-0.013	-0.001	42.789	0.000	0.000	0.000	0.000	0.000	0.000
158	A	160	ASN	0	0.008	0.002	44.484	0.002	0.002	0.000	0.000	0.000	0.000
159	A	161	PHE	0	0.040	0.023	45.593	0.000	0.000	0.000	0.000	0.000	0.000
160	A	162	MET	0	-0.010	-0.004	40.619	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.797	0.898	44.780	-0.020	-0.020	0.000	0.000	0.000	0.000
162	A	164	ASN	0	-0.019	-0.016	47.151	0.001	0.001	0.000	0.000	0.000	0.000
163	A	165	ASN	0	-0.015	-0.013	48.873	0.000	0.000	0.000	0.000	0.000	0.000
164	A	166	ALA	0	0.026	0.030	44.372	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	167	GLY	0	0.049	0.032	46.492	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	168	SER	0	-0.096	-0.057	47.476	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	169	ILE	0	-0.025	-0.001	45.375	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	170	ASN	0	-0.051	-0.034	46.902	0.001	0.001	0.000	0.000	0.000	0.000
169	A	171	CYS	0	-0.082	-0.031	43.014	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	172	ARG	1	0.930	0.977	37.499	0.014	0.014	0.000	0.000	0.000	0.000
171	A	173	VAL	0	0.026	0.015	40.868	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	174	MET	0	-0.039	-0.006	34.274	0.001	0.001	0.000	0.000	0.000	0.000
173	A	175	ALA	0	0.026	0.019	36.989	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	176	PRO	0	-0.012	-0.009	34.783	0.002	0.002	0.000	0.000	0.000	0.000
175	A	177	GLU	-1	-0.714	-0.798	34.660	-0.030	-0.030	0.000	0.000	0.000	0.000
176	A	178	SER	0	-0.028	-0.034	33.662	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.076	0.019	33.129	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	180	GLN	0	-0.031	-0.012	30.057	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	181	PHE	0	0.005	0.009	26.014	0.007	0.007	0.000	0.000	0.000	0.000
180	A	182	LEU	0	0.030	0.020	30.187	0.009	0.009	0.000	0.000	0.000	0.000
181	A	183	LYS	1	0.816	0.908	27.022	-0.036	-0.036	0.000	0.000	0.000	0.000
182	A	184	ASN	0	0.066	0.037	32.663	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	185	MET	0	-0.037	-0.007	35.873	0.000	0.000	0.000	0.000	0.000	0.000
184	A	186	SER	0	-0.003	-0.027	33.544	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	187	ASP	-1	-0.818	-0.892	33.567	0.047	0.047	0.000	0.000	0.000	0.000
186	A	188	PRO	0	-0.009	-0.012	36.149	0.002	0.002	0.000	0.000	0.000	0.000
187	A	189	ILE	0	0.001	0.001	37.799	0.001	0.001	0.000	0.000	0.000	0.000
188	A	190	LEU	0	0.002	0.003	32.509	0.001	0.001	0.000	0.000	0.000	0.000
189	A	191	ASN	0	-0.031	-0.030	36.050	0.008	0.008	0.000	0.000	0.000	0.000
190	A	192	ASP	-1	-0.775	-0.859	38.975	0.025	0.025	0.000	0.000	0.000	0.000
191	A	193	ALA	0	0.039	0.013	41.464	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	194	THR	0	0.006	0.006	42.491	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	195	ALA	0	-0.023	-0.009	41.920	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	196	LEU	0	-0.006	0.005	35.820	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	197	ASP	-1	-0.940	-0.975	39.165	0.024	0.024	0.000	0.000	0.000	0.000
196	A	198	ASN	0	-0.097	-0.056	41.527	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	199	MET	0	-0.013	-0.008	34.585	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	200	ASP	-1	-0.835	-0.914	37.152	0.004	0.004	0.000	0.000	0.000	0.000
199	A	201	VAL	0	-0.036	-0.033	32.634	0.002	0.002	0.000	0.000	0.000	0.000
200	A	202	LEU	0	0.038	0.009	31.365	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	203	GLY	0	0.030	0.013	31.621	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	204	CYS	0	-0.113	-0.047	29.046	0.004	0.004	0.000	0.000	0.000	0.000
203	A	205	HIS	1	0.846	0.920	30.668	0.027	0.027	0.000	0.000	0.000	0.000
204	A	206	PHE	0	0.056	0.001	22.950	0.008	0.008	0.000	0.000	0.000	0.000
205	A	207	TYR	0	-0.041	-0.038	27.818	-0.012	-0.012	0.000	0.000	0.000	0.000
206	A	208	GLY	0	0.020	-0.003	28.317	0.005	0.005	0.000	0.000	0.000	0.000
207	A	209	THR	0	-0.070	-0.038	24.855	0.004	0.004	0.000	0.000	0.000	0.000
208	A	210	SER	0	0.031	0.008	23.149	-0.011	-0.011	0.000	0.000	0.000	0.000
209	A	211	VAL	0	0.060	0.008	16.737	0.012	0.012	0.000	0.000	0.000	0.000
210	A	212	ASN	0	0.022	0.020	20.216	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	213	ASN	0	-0.029	-0.011	21.165	0.015	0.015	0.000	0.000	0.000	0.000
212	A	214	MET	0	0.031	0.037	20.907	-0.007	-0.007	0.000	0.000	0.000	0.000
213	A	215	ALA	0	0.014	0.027	20.882	0.000	0.000	0.000	0.000	0.000	0.000
214	A	216	TYR	0	-0.011	-0.053	22.846	-0.007	-0.007	0.000	0.000	0.000	0.000
215	A	217	PRO	0	0.011	-0.005	24.325	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	218	LEU	0	-0.026	0.007	26.507	0.001	0.001	0.000	0.000	0.000	0.000
217	A	219	TYR	0	0.081	0.033	27.274	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	220	GLN	0	0.023	0.003	23.857	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	221	GLN	0	-0.031	0.003	27.532	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	222	LYS	1	0.843	0.928	30.211	-0.060	-0.060	0.000	0.000	0.000	0.000
221	A	223	SER	0	-0.030	-0.017	28.790	-0.007	-0.007	0.000	0.000	0.000	0.000
222	A	224	ALA	0	-0.015	-0.006	30.974	-0.005	-0.005	0.000	0.000	0.000	0.000
223	A	225	GLY	0	0.003	0.007	32.962	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	226	LYS	1	0.838	0.942	32.442	-0.025	-0.025	0.000	0.000	0.000	0.000
225	A	227	GLU	-1	-0.765	-0.849	30.047	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	228	LEU	0	-0.028	-0.004	25.788	0.002	0.002	0.000	0.000	0.000	0.000
227	A	229	TRP	0	-0.054	-0.049	27.634	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	230	MET	0	-0.013	0.017	26.106	0.007	0.007	0.000	0.000	0.000	0.000
229	A	231	THR	0	-0.062	-0.077	28.306	-0.008	-0.008	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.750	-0.851	31.004	-0.050	-0.050	0.000	0.000	0.000	0.000
231	A	233	LYS	1	0.796	0.891	25.683	0.088	0.088	0.000	0.000	0.000	0.000
232	A	234	TYR	0	-0.068	-0.039	30.042	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	235	PHE	0	0.037	0.001	24.091	-0.003	-0.003	0.000	0.000	0.000	0.000
234	A	236	ASP	-1	-0.828	-0.904	29.067	-0.094	-0.094	0.000	0.000	0.000	0.000
235	A	237	ASP	-1	-0.814	-0.879	29.103	-0.140	-0.140	0.000	0.000	0.000	0.000
236	A	238	ASP	-1	-0.779	-0.884	28.111	-0.162	-0.162	0.000	0.000	0.000	0.000
237	A	239	THR	0	-0.039	-0.044	27.196	-0.020	-0.020	0.000	0.000	0.000	0.000
238	A	240	THR	0	0.032	-0.010	21.244	0.005	0.005	0.000	0.000	0.000	0.000
239	A	241	GLY	0	0.003	0.018	21.899	-0.023	-0.023	0.000	0.000	0.000	0.000
240	A	242	ASN	0	0.055	0.014	22.561	-0.008	-0.008	0.000	0.000	0.000	0.000
241	A	243	ILE	0	-0.023	0.003	21.333	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	244	MET	0	-0.038	0.011	17.403	-0.046	-0.046	0.000	0.000	0.000	0.000
243	A	245	ASN	0	-0.021	-0.008	18.955	-0.018	-0.018	0.000	0.000	0.000	0.000
244	A	246	MET	0	-0.008	0.018	20.707	0.009	0.009	0.000	0.000	0.000	0.000
245	A	247	SER	0	-0.028	-0.040	17.640	0.001	0.001	0.000	0.000	0.000	0.000
246	A	248	LYS	1	0.785	0.881	13.141	0.189	0.189	0.000	0.000	0.000	0.000
247	A	249	GLU	-1	-0.738	-0.850	17.123	-0.065	-0.065	0.000	0.000	0.000	0.000
248	A	250	ILE	0	0.020	0.028	19.999	0.029	0.029	0.000	0.000	0.000	0.000
249	A	251	HIS	0	0.025	0.007	12.263	0.003	0.003	0.000	0.000	0.000	0.000
250	A	252	ASP	-1	-0.796	-0.873	15.360	-0.077	-0.077	0.000	0.000	0.000	0.000
251	A	253	SER	0	-0.024	-0.033	17.323	0.045	0.045	0.000	0.000	0.000	0.000
252	A	254	MET	0	-0.024	0.007	17.901	0.025	0.025	0.000	0.000	0.000	0.000
253	A	255	VAL	0	0.006	-0.002	12.687	0.033	0.033	0.000	0.000	0.000	0.000
254	A	256	THR	0	-0.039	-0.019	16.151	0.061	0.061	0.000	0.000	0.000	0.000
255	A	257	GLY	0	0.014	-0.010	17.634	0.017	0.017	0.000	0.000	0.000	0.000
256	A	258	ASN	0	-0.118	-0.037	18.023	0.014	0.014	0.000	0.000	0.000	0.000
257	A	259	MET	0	0.025	0.023	21.008	-0.004	-0.004	0.000	0.000	0.000	0.000
258	A	260	ASN	0	-0.005	-0.008	23.402	-0.003	-0.003	0.000	0.000	0.000	0.000
259	A	261	ALA	0	0.036	0.017	26.035	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	262	TYR	0	-0.024	-0.031	23.925	0.003	0.003	0.000	0.000	0.000	0.000
261	A	263	ILE	0	-0.063	-0.025	26.444	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	264	TYR	0	-0.003	-0.006	27.959	0.000	0.000	0.000	0.000	0.000	0.000
263	A	265	TRP	0	0.055	0.020	30.405	0.007	0.007	0.000	0.000	0.000	0.000
264	A	266	TRP	0	-0.045	-0.035	33.756	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	267	ILE	0	0.041	0.008	35.282	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	268	THR	0	-0.028	-0.022	36.659	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	269	TRP	0	0.042	0.017	37.671	0.005	0.005	0.000	0.000	0.000	0.000
268	A	270	PRO	0	0.021	0.010	36.654	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	271	ASN	0	0.030	0.030	33.833	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	272	GLY	0	0.024	0.024	33.093	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	273	LEU	0	-0.049	-0.040	29.830	-0.009	-0.009	0.000	0.000	0.000	0.000
272	A	274	ALA	0	0.001	-0.005	33.251	-0.008	-0.008	0.000	0.000	0.000	0.000
273	A	275	THR	0	0.026	0.016	36.341	0.004	0.004	0.000	0.000	0.000	0.000
274	A	276	SER	0	0.050	0.003	39.892	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	277	SER	0	-0.023	-0.006	42.703	0.001	0.001	0.000	0.000	0.000	0.000
276	A	278	GLY	0	0.045	0.016	39.848	0.000	0.000	0.000	0.000	0.000	0.000
277	A	279	THR	0	-0.051	-0.010	36.376	-0.006	-0.006	0.000	0.000	0.000	0.000
278	A	280	ILE	0	0.006	-0.001	32.018	0.004	0.004	0.000	0.000	0.000	0.000
279	A	281	TYR	0	-0.003	-0.001	31.667	-0.006	-0.006	0.000	0.000	0.000	0.000
280	A	282	LYS	1	0.839	0.914	25.046	0.234	0.234	0.000	0.000	0.000	0.000
281	A	283	ARG	1	0.827	0.881	26.389	0.114	0.114	0.000	0.000	0.000	0.000
282	A	284	ALA	0	0.007	0.021	26.695	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	285	TYR	0	0.026	0.001	26.000	0.001	0.001	0.000	0.000	0.000	0.000
284	A	286	VAL	0	0.006	0.004	21.310	-0.017	-0.017	0.000	0.000	0.000	0.000
285	A	287	LEU	0	0.007	0.012	22.517	-0.011	-0.011	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.032	0.001	24.396	0.004	0.004	0.000	0.000	0.000	0.000
287	A	289	GLN	0	-0.023	-0.017	19.742	0.014	0.014	0.000	0.000	0.000	0.000
288	A	290	PHE	0	0.028	0.021	17.713	-0.023	-0.023	0.000	0.000	0.000	0.000
289	A	291	ALA	0	0.006	-0.010	22.118	0.012	0.012	0.000	0.000	0.000	0.000
290	A	292	LYS	1	0.848	0.938	25.633	0.160	0.160	0.000	0.000	0.000	0.000
291	A	293	PHE	0	-0.051	-0.033	22.572	0.009	0.009	0.000	0.000	0.000	0.000
292	A	294	ILE	0	-0.034	0.000	19.751	0.007	0.007	0.000	0.000	0.000	0.000
293	A	295	ARG	1	0.830	0.915	23.965	0.124	0.124	0.000	0.000	0.000	0.000
294	A	296	PRO	0	0.027	0.001	27.057	0.005	0.005	0.000	0.000	0.000	0.000
295	A	297	GLY	0	-0.014	0.009	28.273	0.000	0.000	0.000	0.000	0.000	0.000
296	A	298	TYR	0	-0.069	-0.046	22.892	0.001	0.001	0.000	0.000	0.000	0.000
297	A	299	LYS	1	0.891	0.934	22.711	0.005	0.005	0.000	0.000	0.000	0.000
298	A	300	ARG	1	0.848	0.931	15.081	-0.144	-0.144	0.000	0.000	0.000	0.000
299	A	301	VAL	0	-0.031	-0.015	15.236	0.018	0.018	0.000	0.000	0.000	0.000
300	A	302	ASP	-1	-0.797	-0.882	12.754	0.279	0.279	0.000	0.000	0.000	0.000
301	A	303	ALA	0	0.003	-0.019	9.871	-0.072	-0.072	0.000	0.000	0.000	0.000
302	A	304	THR	0	-0.035	-0.016	3.234	-1.582	-0.770	0.057	-0.385	-0.484	0.003
303	A	305	ALA	0	0.052	0.034	6.693	-0.443	-0.443	0.000	0.000	0.000	0.000
304	A	306	THR	0	-0.010	-0.012	5.987	-0.290	-0.290	0.000	0.000	0.000	0.000
305	A	307	PRO	0	-0.023	0.015	2.422	-0.007	1.545	0.940	-0.972	-1.519	0.006
306	A	308	ASN	0	0.066	0.032	1.805	-21.023	-27.592	18.027	-6.667	-4.792	-0.078
307	A	309	THR	0	0.046	0.014	4.227	1.255	1.382	0.000	-0.048	-0.079	0.000
308	A	310	ASN	0	-0.037	-0.016	7.876	-0.051	-0.051	0.000	0.000	0.000	0.000
309	A	311	VAL	0	-0.006	0.018	6.521	0.108	0.108	0.000	0.000	0.000	0.000
310	A	312	TYR	0	-0.020	-0.021	7.776	0.049	0.049	0.000	0.000	0.000	0.000
311	A	313	VAL	0	-0.023	-0.012	8.100	-0.100	-0.100	0.000	0.000	0.000	0.000
312	A	314	SER	0	0.001	0.018	10.331	0.223	0.223	0.000	0.000	0.000	0.000
313	A	315	ALA	0	0.035	0.006	13.123	-0.085	-0.085	0.000	0.000	0.000	0.000
314	A	316	TYR	0	0.020	-0.006	14.978	0.079	0.079	0.000	0.000	0.000	0.000
315	A	317	THR	0	-0.010	-0.001	18.671	-0.027	-0.027	0.000	0.000	0.000	0.000
316	A	318	GLY	0	0.083	0.041	21.358	0.016	0.016	0.000	0.000	0.000	0.000
317	A	319	ASP	-1	-0.807	-0.884	25.189	-0.112	-0.112	0.000	0.000	0.000	0.000
318	A	320	ASN	0	-0.013	0.004	26.392	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	321	LYS	1	0.822	0.915	23.704	0.105	0.105	0.000	0.000	0.000	0.000
320	A	322	ALA	0	0.005	0.002	18.212	0.022	0.022	0.000	0.000	0.000	0.000
321	A	323	VAL	0	0.000	-0.001	18.806	-0.030	-0.030	0.000	0.000	0.000	0.000
322	A	324	ILE	0	-0.021	-0.012	12.345	0.029	0.029	0.000	0.000	0.000	0.000
323	A	325	VAL	0	0.004	0.013	14.926	-0.043	-0.043	0.000	0.000	0.000	0.000
324	A	326	ALA	0	0.002	-0.006	11.174	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	327	ILE	0	-0.008	-0.005	11.760	0.071	0.071	0.000	0.000	0.000	0.000
326	A	328	ASN	0	-0.016	-0.013	11.139	-0.233	-0.233	0.000	0.000	0.000	0.000
327	A	329	THR	0	0.041	0.007	12.343	0.082	0.082	0.000	0.000	0.000	0.000
328	A	330	GLY	0	0.009	0.016	13.124	0.099	0.099	0.000	0.000	0.000	0.000
329	A	331	THR	0	-0.010	-0.023	14.134	-0.013	-0.013	0.000	0.000	0.000	0.000
330	A	332	ALA	0	0.023	0.012	14.001	0.057	0.057	0.000	0.000	0.000	0.000
331	A	333	ALA	0	-0.014	-0.002	13.462	-0.083	-0.083	0.000	0.000	0.000	0.000
332	A	334	VAL	0	0.003	0.007	7.229	0.012	0.012	0.000	0.000	0.000	0.000
333	A	335	SER	0	-0.036	-0.005	7.011	0.198	0.198	0.000	0.000	0.000	0.000
334	A	336	GLN	0	-0.041	-0.034	3.913	-1.066	-0.739	-0.001	-0.181	-0.146	0.000
335	A	337	LYS	1	0.867	0.943	5.620	1.989	1.989	0.000	0.000	0.000	0.000
336	A	338	PHE	0	0.036	0.019	6.640	-0.656	-0.656	0.000	0.000	0.000	0.000
337	A	339	ASN	0	-0.047	-0.030	7.259	0.008	0.008	0.000	0.000	0.000	0.000
338	A	340	PHE	0	0.024	0.008	10.555	0.123	0.123	0.000	0.000	0.000	0.000
339	A	341	GLN	0	0.006	0.003	11.573	0.055	0.055	0.000	0.000	0.000	0.000
340	A	342	ASN	0	-0.045	-0.044	14.712	-0.005	-0.005	0.000	0.000	0.000	0.000
341	A	343	GLY	0	0.048	0.020	17.963	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	344	SER	0	-0.034	-0.033	17.619	-0.018	-0.018	0.000	0.000	0.000	0.000
343	A	345	ALA	0	0.025	0.033	18.632	0.017	0.017	0.000	0.000	0.000	0.000
344	A	346	SER	0	0.026	0.006	20.194	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	347	SER	0	-0.038	-0.029	20.030	-0.007	-0.007	0.000	0.000	0.000	0.000
346	A	348	VAL	0	-0.028	-0.002	16.577	0.019	0.019	0.000	0.000	0.000	0.000
347	A	349	VAL	0	0.015	0.020	19.998	-0.009	-0.009	0.000	0.000	0.000	0.000
348	A	350	SER	0	-0.012	-0.039	18.258	-0.030	-0.030	0.000	0.000	0.000	0.000
349	A	351	TYR	0	0.018	0.014	20.024	0.040	0.040	0.000	0.000	0.000	0.000
350	A	352	VAL	0	-0.021	0.002	18.528	-0.036	-0.036	0.000	0.000	0.000	0.000
351	A	353	THR	0	0.000	-0.012	20.248	0.055	0.055	0.000	0.000	0.000	0.000
352	A	354	ASP	-1	-0.722	-0.823	19.834	-0.415	-0.415	0.000	0.000	0.000	0.000
353	A	355	SER	0	0.027	0.012	21.590	0.028	0.028	0.000	0.000	0.000	0.000
354	A	356	SER	0	-0.074	-0.050	23.709	0.026	0.026	0.000	0.000	0.000	0.000
355	A	357	ARG	1	0.840	0.904	19.784	0.414	0.414	0.000	0.000	0.000	0.000
356	A	358	ASN	0	0.050	0.017	24.889	-0.016	-0.016	0.000	0.000	0.000	0.000
357	A	359	MET	0	-0.028	0.018	23.698	0.023	0.023	0.000	0.000	0.000	0.000
358	A	360	ALA	0	-0.011	0.013	24.532	0.011	0.011	0.000	0.000	0.000	0.000
359	A	361	ALA	0	0.027	0.006	23.356	-0.029	-0.029	0.000	0.000	0.000	0.000
360	A	362	GLY	0	0.008	0.005	20.565	-0.003	-0.003	0.000	0.000	0.000	0.000
361	A	363	ALA	0	-0.031	-0.010	18.192	0.029	0.029	0.000	0.000	0.000	0.000
362	A	364	ASN	0	0.024	0.022	19.635	-0.029	-0.029	0.000	0.000	0.000	0.000
363	A	365	ILE	0	-0.054	-0.024	15.176	-0.007	-0.007	0.000	0.000	0.000	0.000
364	A	366	ALA	0	0.035	0.014	18.809	0.024	0.024	0.000	0.000	0.000	0.000
365	A	367	VAL	0	-0.045	-0.012	16.076	-0.062	-0.062	0.000	0.000	0.000	0.000
366	A	368	THR	0	0.012	0.007	16.234	0.068	0.068	0.000	0.000	0.000	0.000
367	A	369	ASN	0	-0.046	-0.033	15.534	-0.017	-0.017	0.000	0.000	0.000	0.000
368	A	370	GLY	0	0.064	0.047	15.298	0.012	0.012	0.000	0.000	0.000	0.000
369	A	371	SER	0	-0.041	-0.031	10.497	-0.057	-0.057	0.000	0.000	0.000	0.000
370	A	372	PHE	0	0.033	0.013	11.905	0.075	0.075	0.000	0.000	0.000	0.000
371	A	373	THR	0	0.018	-0.007	8.871	-0.253	-0.253	0.000	0.000	0.000	0.000
372	A	374	ALA	0	0.015	0.016	10.372	0.234	0.234	0.000	0.000	0.000	0.000
373	A	375	GLN	0	0.016	0.005	10.467	-0.362	-0.362	0.000	0.000	0.000	0.000
374	A	376	LEU	0	0.041	0.027	9.125	0.147	0.147	0.000	0.000	0.000	0.000
375	A	377	PRO	0	0.015	-0.008	12.628	-0.028	-0.028	0.000	0.000	0.000	0.000
376	A	378	ALA	0	0.002	0.024	14.866	-0.056	-0.056	0.000	0.000	0.000	0.000
377	A	379	GLN	0	-0.052	-0.030	15.987	0.082	0.082	0.000	0.000	0.000	0.000
378	A	380	SER	0	-0.031	-0.026	15.447	0.057	0.057	0.000	0.000	0.000	0.000
379	A	381	ILE	0	0.021	0.011	15.601	-0.073	-0.073	0.000	0.000	0.000	0.000
380	A	382	THR	0	-0.005	-0.009	15.003	0.046	0.046	0.000	0.000	0.000	0.000
381	A	383	THR	0	-0.039	-0.024	16.034	-0.043	-0.043	0.000	0.000	0.000	0.000
382	A	384	PHE	0	0.004	-0.004	13.482	-0.007	-0.007	0.000	0.000	0.000	0.000
383	A	385	VAL	0	0.009	0.000	17.979	0.032	0.032	0.000	0.000	0.000	0.000
384	A	386	GLY	0	0.038	0.022	20.805	-0.015	-0.015	0.000	0.000	0.000	0.000
385	A	387	ASN	0	-0.023	-0.006	21.886	0.020	0.020	0.000	0.000	0.000	0.000
386	A	388	ALA	0	0.007	-0.001	22.005	-0.009	-0.009	0.000	0.000	0.000	0.000

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