FMO DATABASE

FMODB ID: 1NJLZ

Calculation Name: 4FZ2-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4FZ2

Chain ID: A

ChEMBL ID:

UniProt ID: C7DIA5

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6529650.724932
FMO2-HF: Nuclear repulsion	6375278.136659
FMO2-HF: Total energy	-154372.588273
FMO2-MP2: Total energy	-154830.350329

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

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.
-6.396	-1.433	1.521	-2.151	-4.335	-0.011

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.011

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	LEU	0	0.018	0.019	2.856	-3.393	-0.577	0.411	-1.214	-2.014	-0.004
4	A	5	LEU	0	-0.023	-0.016	4.931	0.746	0.800	-0.001	-0.004	-0.048	0.000
5	A	6	ASN	0	0.013	0.000	7.879	-0.015	-0.015	0.000	0.000	0.000	0.000
6	A	7	ILE	0	0.020	0.000	10.987	0.108	0.108	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.034	-0.010	13.816	0.009	0.009	0.000	0.000	0.000	0.000
8	A	9	THR	0	0.044	0.013	17.091	0.049	0.049	0.000	0.000	0.000	0.000
9	A	10	LYS	1	0.783	0.878	19.057	0.237	0.237	0.000	0.000	0.000	0.000
10	A	11	ALA	0	0.077	0.053	21.354	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	12	LYS	1	0.835	0.904	19.983	0.113	0.113	0.000	0.000	0.000	0.000
12	A	13	ARG	1	0.899	0.962	17.844	0.186	0.186	0.000	0.000	0.000	0.000
13	A	14	ILE	0	0.055	0.038	12.064	-0.036	-0.036	0.000	0.000	0.000	0.000
14	A	15	SER	0	-0.067	-0.027	13.029	0.057	0.057	0.000	0.000	0.000	0.000
15	A	16	VAL	0	0.041	0.026	9.479	-0.076	-0.076	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.035	-0.025	11.243	0.086	0.086	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.789	-0.878	7.274	-1.852	-1.852	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.056	0.017	10.065	0.184	0.184	0.000	0.000	0.000	0.000
19	A	20	SER	0	0.067	0.042	6.342	0.194	0.194	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.063	-0.056	4.956	0.494	0.494	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.019	-0.006	7.595	0.316	0.316	0.000	0.000	0.000	0.000
22	A	23	ASP	-1	-0.891	-0.945	10.749	0.268	0.268	0.000	0.000	0.000	0.000
23	A	24	ILE	0	0.035	0.025	6.306	0.139	0.139	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.032	-0.018	8.965	0.048	0.048	0.000	0.000	0.000	0.000
25	A	26	ARG	1	0.899	0.944	11.610	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.022	-0.006	13.012	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	28	GLY	0	-0.030	0.005	13.874	0.019	0.019	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.011	-0.021	14.968	-0.042	-0.042	0.000	0.000	0.000	0.000
29	A	30	PHE	0	-0.013	-0.002	12.672	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	31	GLY	0	0.001	-0.013	15.433	-0.036	-0.036	0.000	0.000	0.000	0.000
31	A	32	GLU	-1	-0.940	-0.968	17.102	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	33	TYR	0	-0.019	-0.011	17.485	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.956	0.989	19.377	0.168	0.168	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.017	-0.008	20.973	-0.023	-0.023	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.005	0.003	19.008	-0.027	-0.027	0.000	0.000	0.000	0.000
36	A	37	LYS	1	0.948	0.975	16.118	0.383	0.383	0.000	0.000	0.000	0.000
37	A	38	LEU	0	-0.001	0.006	12.573	0.045	0.045	0.000	0.000	0.000	0.000
38	A	39	MET	0	-0.051	-0.021	14.657	-0.064	-0.064	0.000	0.000	0.000	0.000
39	A	40	LEU	0	0.012	0.004	11.316	0.041	0.041	0.000	0.000	0.000	0.000
40	A	41	GLU	-1	-0.803	-0.867	15.726	-0.034	-0.034	0.000	0.000	0.000	0.000
41	A	42	VAL	0	-0.022	-0.013	15.949	0.000	0.000	0.000	0.000	0.000	0.000
42	A	43	GLU	-1	-0.754	-0.878	15.664	0.040	0.040	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.717	-0.854	14.244	0.107	0.107	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.012	0.005	11.399	0.032	0.032	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.030	-0.025	10.979	0.014	0.014	0.000	0.000	0.000	0.000
46	A	47	TYR	0	-0.018	-0.037	12.178	0.075	0.075	0.000	0.000	0.000	0.000
47	A	48	LEU	0	-0.035	-0.017	8.112	0.142	0.142	0.000	0.000	0.000	0.000
48	A	49	VAL	0	-0.024	-0.027	7.277	0.166	0.166	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.841	-0.860	8.398	0.513	0.513	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.018	0.010	10.409	0.081	0.081	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.880	0.947	6.993	-1.070	-1.070	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.928	0.966	4.149	-1.921	-1.723	-0.001	-0.013	-0.184	0.000
53	A	54	ALA	0	0.014	0.018	2.752	-1.498	-0.234	0.417	-0.599	-1.083	-0.007
54	A	55	ALA	0	0.016	0.019	2.785	-0.189	0.436	0.695	-0.333	-0.988	0.000
55	A	56	CYS	0	-0.029	-0.017	3.995	-0.380	-0.374	0.000	0.012	-0.018	0.000
56	A	57	THR	0	-0.037	-0.023	7.353	0.172	0.172	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.781	-0.899	9.981	-0.288	-0.288	0.000	0.000	0.000	0.000
58	A	59	GLU	-1	-0.849	-0.910	13.566	-0.320	-0.320	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.020	-0.031	15.568	0.018	0.018	0.000	0.000	0.000	0.000
60	A	61	SER	0	-0.043	-0.018	12.338	-0.026	-0.026	0.000	0.000	0.000	0.000
61	A	62	LYS	1	0.930	0.980	11.770	0.174	0.174	0.000	0.000	0.000	0.000
62	A	63	PRO	0	0.060	0.036	8.852	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.055	-0.019	10.010	0.104	0.104	0.000	0.000	0.000	0.000
64	A	65	SER	0	0.019	-0.012	10.177	0.004	0.004	0.000	0.000	0.000	0.000
65	A	66	PHE	0	0.074	0.025	11.835	-0.039	-0.039	0.000	0.000	0.000	0.000
66	A	67	ASN	0	0.044	0.011	13.279	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.829	-0.882	14.344	-0.111	-0.111	0.000	0.000	0.000	0.000
68	A	69	ILE	0	-0.016	-0.015	10.541	-0.016	-0.016	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.011	-0.004	15.171	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.021	0.002	18.066	0.002	0.002	0.000	0.000	0.000	0.000
71	A	72	VAL	0	-0.020	-0.004	17.484	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	73	PHE	0	-0.033	-0.035	16.749	0.001	0.001	0.000	0.000	0.000	0.000
73	A	74	ILE	0	0.036	0.035	21.635	0.014	0.014	0.000	0.000	0.000	0.000
74	A	75	LYS	1	0.939	0.964	23.972	0.044	0.044	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.807	0.901	21.248	0.015	0.015	0.000	0.000	0.000	0.000
76	A	77	LYS	1	0.967	0.969	25.907	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.849	0.903	26.720	-0.059	-0.059	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.006	0.027	20.022	0.011	0.011	0.000	0.000	0.000	0.000
79	A	80	MET	0	0.054	0.014	19.154	0.014	0.014	0.000	0.000	0.000	0.000
80	A	81	ALA	0	0.025	0.040	22.845	0.017	0.017	0.000	0.000	0.000	0.000
81	A	82	ARG	1	0.750	0.862	22.790	-0.041	-0.041	0.000	0.000	0.000	0.000
82	A	83	TYR	0	-0.059	-0.061	14.890	0.003	0.003	0.000	0.000	0.000	0.000
83	A	84	PHE	0	0.074	0.021	19.724	0.024	0.024	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.011	-0.001	21.446	0.021	0.021	0.000	0.000	0.000	0.000
85	A	86	PHE	0	-0.001	-0.008	15.917	0.015	0.015	0.000	0.000	0.000	0.000
86	A	87	LYS	1	0.859	0.915	15.272	-0.391	-0.391	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.739	-0.806	18.303	0.268	0.268	0.000	0.000	0.000	0.000
88	A	89	TRP	0	-0.006	-0.010	20.988	0.009	0.009	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.824	0.911	15.338	-0.315	-0.315	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.790	-0.876	15.626	0.534	0.534	0.000	0.000	0.000	0.000
91	A	92	ARG	1	0.743	0.864	17.720	-0.218	-0.218	0.000	0.000	0.000	0.000
92	A	93	GLY	0	-0.007	-0.012	17.800	-0.011	-0.011	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.061	-0.016	18.853	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	95	ILE	0	-0.001	-0.004	18.887	0.020	0.020	0.000	0.000	0.000	0.000
95	A	96	ILE	0	-0.028	-0.001	19.626	-0.018	-0.018	0.000	0.000	0.000	0.000
96	A	97	LYS	1	0.750	0.868	18.140	-0.097	-0.097	0.000	0.000	0.000	0.000
97	A	98	SER	0	0.008	-0.015	22.246	0.003	0.003	0.000	0.000	0.000	0.000
98	A	99	PRO	0	-0.042	-0.013	24.076	0.002	0.002	0.000	0.000	0.000	0.000
99	A	100	GLY	0	0.037	0.028	27.832	-0.011	-0.011	0.000	0.000	0.000	0.000
100	A	101	LEU	0	-0.021	-0.021	28.739	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.951	0.987	27.077	-0.036	-0.036	0.000	0.000	0.000	0.000
102	A	103	PHE	0	-0.008	-0.011	32.095	0.000	0.000	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.067	0.035	33.873	0.004	0.004	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.831	-0.892	34.726	0.053	0.053	0.000	0.000	0.000	0.000
105	A	106	GLU	-1	-0.788	-0.909	37.735	0.043	0.043	0.000	0.000	0.000	0.000
106	A	107	GLU	-1	-0.938	-0.949	39.006	0.069	0.069	0.000	0.000	0.000	0.000
107	A	108	HIS	0	-0.028	-0.021	36.934	0.005	0.005	0.000	0.000	0.000	0.000
108	A	109	VAL	0	-0.071	-0.028	38.013	0.002	0.002	0.000	0.000	0.000	0.000
109	A	110	GLN	0	-0.041	-0.013	40.664	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	111	ALA	0	-0.019	-0.016	44.244	0.003	0.003	0.000	0.000	0.000	0.000
111	A	112	LYS	1	0.875	0.919	45.078	-0.062	-0.062	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.898	0.944	47.746	-0.038	-0.038	0.000	0.000	0.000	0.000
113	A	114	TYR	0	-0.072	-0.061	48.411	0.001	0.001	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.021	0.012	53.683	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	116	SER	0	-0.011	-0.003	57.480	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	SER	0	-0.027	-0.019	60.162	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.028	0.021	63.877	0.000	0.000	0.000	0.000	0.000	0.000
118	A	119	ILE	0	0.017	0.009	66.211	0.000	0.000	0.000	0.000	0.000	0.000
119	A	120	ASN	0	-0.027	-0.026	68.435	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	121	LEU	0	0.055	0.022	69.006	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	LYS	1	0.994	0.992	73.304	-0.018	-0.018	0.000	0.000	0.000	0.000
122	A	123	LYS	1	0.929	0.976	76.491	-0.019	-0.019	0.000	0.000	0.000	0.000
123	A	124	TYR	0	-0.081	-0.054	74.722	0.000	0.000	0.000	0.000	0.000	0.000
124	A	125	SER	0	0.011	0.005	77.454	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	VAL	0	0.015	0.016	75.717	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.009	-0.038	78.135	0.000	0.000	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.054	0.018	75.606	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	ILE	0	-0.035	-0.001	75.032	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	130	PHE	0	0.002	0.001	66.788	0.001	0.001	0.000	0.000	0.000	0.000
130	A	131	PHE	0	0.048	0.013	70.357	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	PRO	0	0.008	-0.010	68.322	0.001	0.001	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.817	-0.889	66.125	0.024	0.024	0.000	0.000	0.000	0.000
133	A	134	ASP	-1	-0.900	-0.953	64.466	0.028	0.028	0.000	0.000	0.000	0.000
134	A	135	MET	0	-0.133	-0.059	60.503	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.007	0.009	65.522	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	THR	0	0.000	-0.029	67.754	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	138	VAL	0	-0.029	-0.008	70.906	0.001	0.001	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.034	-0.028	72.561	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.808	-0.872	75.808	0.019	0.019	0.000	0.000	0.000	0.000
140	A	141	ASP	-1	-0.830	-0.896	79.587	0.020	0.020	0.000	0.000	0.000	0.000
141	A	142	ASP	-1	-0.721	-0.845	78.971	0.023	0.023	0.000	0.000	0.000	0.000
142	A	143	GLU	-1	-0.787	-0.882	78.614	0.023	0.023	0.000	0.000	0.000	0.000
143	A	144	SER	0	-0.023	-0.027	78.243	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	GLY	0	-0.050	-0.019	75.373	0.001	0.001	0.000	0.000	0.000	0.000
145	A	146	LYS	1	0.870	0.923	74.271	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	147	ASP	-1	-0.801	-0.886	74.455	0.024	0.024	0.000	0.000	0.000	0.000
147	A	148	LEU	0	-0.034	-0.028	71.844	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	TYR	0	-0.017	-0.004	67.774	0.001	0.001	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.857	-0.934	69.685	0.030	0.030	0.000	0.000	0.000	0.000
150	A	151	ASN	0	-0.076	-0.043	70.690	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	PHE	0	0.006	-0.005	67.966	0.000	0.000	0.000	0.000	0.000	0.000
152	A	153	TRP	0	-0.012	0.005	61.947	0.001	0.001	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.076	-0.028	65.658	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	GLY	0	0.049	0.028	66.510	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	156	GLN	0	-0.082	-0.056	66.478	0.002	0.002	0.000	0.000	0.000	0.000
156	A	157	TYR	0	-0.013	-0.045	68.427	0.000	0.000	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.015	0.028	71.583	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	THR	0	0.024	0.009	69.875	0.000	0.000	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.022	-0.020	61.171	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	LYS	1	0.794	0.877	61.498	-0.040	-0.040	0.000	0.000	0.000	0.000
161	A	162	VAL	0	0.025	0.015	67.296	0.001	0.001	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.009	-0.006	70.858	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	GLU	-1	-0.929	-0.951	73.844	0.026	0.026	0.000	0.000	0.000	0.000
164	A	165	HIS	0	0.015	0.000	73.766	0.000	0.000	0.000	0.000	0.000	0.000
165	A	166	GLY	0	-0.023	0.009	74.937	0.001	0.001	0.000	0.000	0.000	0.000
166	A	167	ASN	0	-0.002	-0.005	76.904	0.000	0.000	0.000	0.000	0.000	0.000
167	A	168	LEU	0	0.066	0.037	75.233	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	ASN	0	-0.040	-0.027	70.846	0.002	0.002	0.000	0.000	0.000	0.000
169	A	170	LYS	1	0.810	0.903	68.810	-0.028	-0.028	0.000	0.000	0.000	0.000
170	A	171	LEU	0	0.028	0.008	67.587	0.001	0.001	0.000	0.000	0.000	0.000
171	A	172	ASP	-1	-0.815	-0.897	62.082	0.031	0.031	0.000	0.000	0.000	0.000
172	A	173	ILE	0	0.084	0.044	61.108	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	174	TYR	0	-0.041	-0.032	57.076	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.718	-0.870	62.827	0.030	0.030	0.000	0.000	0.000	0.000
175	A	176	THR	0	-0.018	0.004	65.623	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	LEU	0	-0.003	-0.013	63.395	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	178	PHE	0	-0.015	-0.004	64.806	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.033	-0.001	66.694	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	ILE	0	0.016	0.021	69.692	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	181	ASP	-1	-0.781	-0.840	66.364	0.020	0.020	0.000	0.000	0.000	0.000
181	A	182	MET	0	-0.097	-0.041	68.547	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	GLY	0	-0.013	-0.003	71.151	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	VAL	0	-0.050	-0.009	72.761	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	ILE	0	-0.027	-0.011	72.210	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	SER	0	-0.008	0.001	75.152	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	ILE	0	-0.045	-0.031	72.441	0.000	0.000	0.000	0.000	0.000	0.000
187	A	188	LYS	1	0.879	0.928	75.924	-0.019	-0.019	0.000	0.000	0.000	0.000
188	A	189	ASN	0	0.008	-0.001	74.554	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	PHE	0	-0.010	-0.002	72.597	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	THR	0	0.070	0.026	73.671	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	ARG	1	0.937	0.935	65.039	-0.019	-0.019	0.000	0.000	0.000	0.000
192	A	193	ALA	0	0.011	0.005	68.954	0.001	0.001	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.068	0.048	68.518	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.037	0.031	66.600	0.001	0.001	0.000	0.000	0.000	0.000
195	A	196	VAL	0	-0.024	-0.020	63.450	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	ASN	0	-0.008	0.006	63.892	0.001	0.001	0.000	0.000	0.000	0.000
197	A	198	ILE	0	0.016	0.017	64.252	0.000	0.000	0.000	0.000	0.000	0.000
198	A	199	ALA	0	0.037	0.001	61.959	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	SER	0	-0.088	-0.070	59.809	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	ALA	0	-0.038	-0.010	59.309	0.000	0.000	0.000	0.000	0.000	0.000
201	A	202	ARG	1	0.810	0.909	59.708	-0.025	-0.025	0.000	0.000	0.000	0.000
202	A	203	ARG	1	0.824	0.873	51.081	-0.034	-0.034	0.000	0.000	0.000	0.000
203	A	204	THR	0	0.064	0.036	54.370	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	ASP	-1	-0.817	-0.882	51.975	0.031	0.031	0.000	0.000	0.000	0.000
205	A	206	ILE	0	0.028	0.021	54.828	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	MET	0	0.073	0.023	57.117	0.001	0.001	0.000	0.000	0.000	0.000
207	A	208	LYS	1	0.820	0.916	53.256	-0.024	-0.024	0.000	0.000	0.000	0.000
208	A	209	LEU	0	-0.017	-0.008	52.234	0.001	0.001	0.000	0.000	0.000	0.000
209	A	210	TYR	0	-0.004	-0.026	55.393	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	ASP	-1	-0.856	-0.917	56.463	0.024	0.024	0.000	0.000	0.000	0.000
211	A	212	VAL	0	-0.025	-0.019	52.480	0.000	0.000	0.000	0.000	0.000	0.000
212	A	213	TYR	0	0.016	0.012	55.739	0.000	0.000	0.000	0.000	0.000	0.000
213	A	214	LYS	1	0.907	0.935	58.359	-0.022	-0.022	0.000	0.000	0.000	0.000
214	A	215	ASP	-1	-0.774	-0.804	55.611	0.030	0.030	0.000	0.000	0.000	0.000
215	A	216	TRP	0	0.014	0.005	51.615	0.001	0.001	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.843	0.916	58.286	-0.031	-0.031	0.000	0.000	0.000	0.000
217	A	218	THR	0	-0.096	-0.054	61.825	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	LYS	1	0.758	0.873	57.773	-0.029	-0.029	0.000	0.000	0.000	0.000
219	A	220	GLY	0	0.076	0.036	61.358	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	TYR	0	-0.046	-0.033	55.789	0.002	0.002	0.000	0.000	0.000	0.000
221	A	222	VAL	0	-0.003	0.011	60.413	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.021	-0.013	56.914	0.002	0.002	0.000	0.000	0.000	0.000
223	A	224	LYS	1	0.818	0.903	58.117	-0.034	-0.034	0.000	0.000	0.000	0.000
224	A	225	THR	0	0.093	0.046	57.019	0.002	0.002	0.000	0.000	0.000	0.000
225	A	226	GLY	0	0.002	-0.002	53.269	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	PHE	0	0.066	0.035	52.617	0.003	0.003	0.000	0.000	0.000	0.000
227	A	228	LYS	1	0.945	0.970	52.952	-0.043	-0.043	0.000	0.000	0.000	0.000
228	A	229	PHE	0	-0.026	-0.029	49.874	0.002	0.002	0.000	0.000	0.000	0.000
229	A	230	GLY	0	0.022	0.026	48.516	0.003	0.003	0.000	0.000	0.000	0.000
230	A	231	THR	0	-0.012	-0.015	47.727	0.001	0.001	0.000	0.000	0.000	0.000
231	A	232	ASN	0	-0.025	-0.012	50.170	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	233	PHE	0	0.020	0.017	52.506	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	234	ARG	1	0.874	0.942	52.503	-0.039	-0.039	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.017	-0.004	52.961	-0.002	-0.002	0.000	0.000	0.000	0.000
235	A	236	TYR	0	-0.045	-0.042	55.558	0.002	0.002	0.000	0.000	0.000	0.000
236	A	237	PHE	0	-0.004	-0.013	52.865	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	PRO	0	0.034	0.018	58.469	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	GLY	0	0.049	0.031	61.847	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.060	-0.019	61.396	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.928	0.962	63.550	-0.029	-0.029	0.000	0.000	0.000	0.000
241	A	242	PRO	0	0.044	0.032	65.581	0.002	0.002	0.000	0.000	0.000	0.000
242	A	243	ILE	0	0.077	0.044	66.886	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.888	0.931	64.171	-0.034	-0.034	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.808	-0.884	60.073	0.043	0.043	0.000	0.000	0.000	0.000
245	A	246	ASN	0	-0.023	-0.005	62.881	0.002	0.002	0.000	0.000	0.000	0.000
246	A	247	ASN	0	0.006	0.013	65.652	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	GLU	-1	-0.883	-0.941	61.017	0.045	0.045	0.000	0.000	0.000	0.000
248	A	249	TRP	0	-0.050	-0.009	61.396	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	ILE	0	-0.083	-0.048	59.633	0.001	0.001	0.000	0.000	0.000	0.000
250	A	251	HIS	0	0.052	0.042	55.955	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	SER	0	-0.056	-0.025	54.706	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	LYS	1	0.982	0.971	51.119	-0.051	-0.051	0.000	0.000	0.000	0.000
253	A	254	HIS	1	0.890	0.959	49.237	-0.051	-0.051	0.000	0.000	0.000	0.000
254	A	255	VAL	0	0.042	0.026	47.874	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.032	-0.022	49.253	0.001	0.001	0.000	0.000	0.000	0.000
256	A	257	HIS	0	0.065	0.025	46.216	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	258	VAL	0	-0.009	-0.004	48.012	0.000	0.000	0.000	0.000	0.000	0.000
258	A	259	PHE	0	-0.012	0.003	41.538	0.001	0.001	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.034	0.009	47.000	-0.001	-0.001	0.000	0.000	0.000	0.000
260	A	261	ARG	1	0.802	0.888	45.801	-0.029	-0.029	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.843	-0.932	46.121	0.021	0.021	0.000	0.000	0.000	0.000
262	A	263	SER	0	-0.020	0.019	46.337	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.824	0.886	42.054	-0.024	-0.024	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.003	0.010	41.422	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	266	ILE	0	0.057	0.032	36.923	0.000	0.000	0.000	0.000	0.000	0.000
266	A	267	ILE	0	-0.008	0.002	33.807	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	SER	0	0.085	0.041	36.084	0.000	0.000	0.000	0.000	0.000	0.000
268	A	269	GLU	-1	-0.833	-0.884	37.458	0.058	0.058	0.000	0.000	0.000	0.000
269	A	270	TRP	0	-0.074	-0.040	37.165	0.001	0.001	0.000	0.000	0.000	0.000
270	A	271	ALA	0	-0.001	-0.002	37.213	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	ARG	1	0.849	0.894	39.316	-0.061	-0.061	0.000	0.000	0.000	0.000
272	A	273	ALA	0	0.022	0.003	41.835	0.001	0.001	0.000	0.000	0.000	0.000
273	A	274	ILE	0	-0.020	-0.005	39.503	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	ARG	1	0.974	0.993	34.314	-0.105	-0.105	0.000	0.000	0.000	0.000
275	A	276	VAL	0	0.040	0.029	41.334	0.002	0.002	0.000	0.000	0.000	0.000
276	A	277	ALA	0	0.026	0.031	44.604	0.000	0.000	0.000	0.000	0.000	0.000
277	A	278	HIS	0	0.016	0.003	39.704	0.000	0.000	0.000	0.000	0.000	0.000
278	A	279	SER	0	-0.094	-0.046	42.887	0.001	0.001	0.000	0.000	0.000	0.000
279	A	280	VAL	0	0.000	0.004	43.751	0.000	0.000	0.000	0.000	0.000	0.000
280	A	281	ARG	1	0.908	0.955	42.082	-0.090	-0.090	0.000	0.000	0.000	0.000
281	A	282	LYS	1	0.849	0.942	46.333	-0.064	-0.064	0.000	0.000	0.000	0.000
282	A	283	THR	0	-0.011	-0.009	45.297	0.002	0.002	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.042	0.019	43.426	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	285	ILE	0	-0.019	-0.008	44.776	0.001	0.001	0.000	0.000	0.000	0.000
285	A	286	LEU	0	0.005	0.011	42.781	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	287	ALA	0	0.027	-0.001	45.748	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	288	ILE	0	-0.025	-0.012	43.580	0.000	0.000	0.000	0.000	0.000	0.000
288	A	289	PRO	0	0.012	0.015	48.299	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	290	GLY	0	0.000	-0.010	50.673	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	LYS	1	0.871	0.906	52.078	-0.018	-0.018	0.000	0.000	0.000	0.000
291	A	292	THR	0	-0.016	0.002	47.755	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.902	0.966	44.583	-0.022	-0.022	0.000	0.000	0.000	0.000
293	A	294	LYS	1	1.019	0.989	46.105	-0.011	-0.011	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.915	0.968	40.515	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	296	LYS	1	0.969	0.985	38.675	-0.018	-0.018	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.071	-0.038	36.036	-0.005	-0.005	0.000	0.000	0.000	0.000
297	A	298	ALA	0	0.044	0.023	31.264	0.003	0.003	0.000	0.000	0.000	0.000
298	A	299	ILE	0	0.009	0.023	30.420	0.003	0.003	0.000	0.000	0.000	0.000
299	A	300	ASP	-1	-0.806	-0.898	26.383	0.054	0.054	0.000	0.000	0.000	0.000
300	A	301	PHE	0	0.031	-0.004	21.878	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	302	GLU	-1	-0.836	-0.900	25.608	0.055	0.055	0.000	0.000	0.000	0.000
302	A	303	LEU	0	-0.023	-0.025	24.751	0.012	0.012	0.000	0.000	0.000	0.000
303	A	304	TYR	0	0.011	0.012	23.951	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	305	HIS	0	0.064	0.021	25.182	0.022	0.022	0.000	0.000	0.000	0.000
305	A	306	ARG	1	0.938	0.971	21.726	-0.264	-0.264	0.000	0.000	0.000	0.000
306	A	307	ARG	1	0.831	0.910	27.479	-0.123	-0.123	0.000	0.000	0.000	0.000
307	A	308	GLY	0	0.000	0.015	29.878	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	309	GLY	0	0.003	0.007	26.298	0.000	0.000	0.000	0.000	0.000	0.000
309	A	310	ASP	-1	-0.864	-0.934	25.067	0.181	0.181	0.000	0.000	0.000	0.000
310	A	311	ILE	0	-0.061	-0.041	19.925	-0.016	-0.016	0.000	0.000	0.000	0.000
311	A	312	GLU	-1	-0.826	-0.913	24.472	0.112	0.112	0.000	0.000	0.000	0.000
312	A	313	ILE	0	-0.013	-0.007	21.588	0.015	0.015	0.000	0.000	0.000	0.000
313	A	314	PRO	0	0.055	0.040	22.125	-0.017	-0.017	0.000	0.000	0.000	0.000
314	A	315	GLY	0	-0.052	-0.024	24.880	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.952	0.985	26.792	-0.128	-0.128	0.000	0.000	0.000	0.000
316	A	317	ASN	0	-0.062	-0.049	27.712	0.000	0.000	0.000	0.000	0.000	0.000
317	A	318	SER	0	-0.005	-0.028	28.992	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	319	PRO	0	-0.057	-0.022	28.446	0.011	0.011	0.000	0.000	0.000	0.000
319	A	320	ARG	1	0.816	0.889	28.965	-0.100	-0.100	0.000	0.000	0.000	0.000
320	A	321	PHE	0	-0.027	-0.028	28.898	-0.006	-0.006	0.000	0.000	0.000	0.000
321	A	322	GLY	0	0.044	0.036	29.557	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	323	MET	0	-0.002	0.013	24.420	0.001	0.001	0.000	0.000	0.000	0.000
323	A	324	LEU	0	-0.018	-0.008	29.321	-0.010	-0.010	0.000	0.000	0.000	0.000
324	A	325	SER	0	0.006	0.004	26.492	0.012	0.012	0.000	0.000	0.000	0.000
325	A	326	LEU	0	-0.012	-0.001	28.536	-0.012	-0.012	0.000	0.000	0.000	0.000
326	A	327	SER	0	0.031	-0.001	27.855	0.010	0.010	0.000	0.000	0.000	0.000
327	A	328	GLU	-1	-0.838	-0.907	29.759	0.089	0.089	0.000	0.000	0.000	0.000
328	A	329	ASN	0	-0.004	-0.008	31.547	-0.010	-0.010	0.000	0.000	0.000	0.000
329	A	330	GLU	-1	-0.841	-0.893	29.402	0.063	0.063	0.000	0.000	0.000	0.000
330	A	331	ARG	1	0.923	0.950	33.835	-0.034	-0.034	0.000	0.000	0.000	0.000
331	A	332	ILE	0	0.033	0.027	35.718	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	333	GLY	0	0.012	-0.009	38.381	0.000	0.000	0.000	0.000	0.000	0.000
333	A	334	GLY	0	0.045	0.031	41.343	0.002	0.002	0.000	0.000	0.000	0.000
334	A	335	SER	0	-0.033	-0.051	43.508	0.000	0.000	0.000	0.000	0.000	0.000
335	A	336	GLU	-1	-0.928	-0.945	36.839	0.033	0.033	0.000	0.000	0.000	0.000
336	A	337	LEU	0	0.084	0.032	37.987	0.000	0.000	0.000	0.000	0.000	0.000
337	A	338	SER	0	-0.029	-0.013	39.721	0.000	0.000	0.000	0.000	0.000	0.000
338	A	339	ALA	0	-0.029	-0.025	40.159	0.000	0.000	0.000	0.000	0.000	0.000
339	A	340	ILE	0	0.022	0.010	34.651	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	341	ILE	0	0.029	0.020	36.906	0.002	0.002	0.000	0.000	0.000	0.000
341	A	342	ASN	0	-0.041	-0.024	38.928	0.001	0.001	0.000	0.000	0.000	0.000
342	A	343	GLU	-1	-0.883	-0.930	34.826	0.026	0.026	0.000	0.000	0.000	0.000
343	A	344	ALA	0	0.024	0.011	35.316	-0.001	-0.001	0.000	0.000	0.000	0.000
344	A	345	LYS	1	0.935	0.968	36.310	-0.032	-0.032	0.000	0.000	0.000	0.000
345	A	346	SER	0	-0.115	-0.051	38.500	-0.002	-0.002	0.000	0.000	0.000	0.000
346	A	347	ARG	1	0.845	0.909	30.884	-0.039	-0.039	0.000	0.000	0.000	0.000
347	A	348	LYS	1	0.826	0.912	35.677	-0.034	-0.034	0.000	0.000	0.000	0.000
348	A	349	LEU	0	-0.001	0.012	31.077	0.004	0.004	0.000	0.000	0.000	0.000
349	A	350	GLU	-1	-0.802	-0.886	34.755	0.084	0.084	0.000	0.000	0.000	0.000
350	A	351	LEU	0	-0.028	-0.017	33.116	0.003	0.003	0.000	0.000	0.000	0.000
351	A	352	VAL	0	-0.010	-0.003	29.936	0.001	0.001	0.000	0.000	0.000	0.000
352	A	353	ILE	0	-0.049	-0.028	31.303	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	354	ALA	0	0.010	0.015	27.474	0.005	0.005	0.000	0.000	0.000	0.000
354	A	355	ILE	0	-0.027	-0.032	29.388	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	356	ALA	0	0.029	0.017	25.809	0.008	0.008	0.000	0.000	0.000	0.000
356	A	357	ASP	-1	-0.795	-0.886	27.640	0.134	0.134	0.000	0.000	0.000	0.000
357	A	358	SER	0	-0.043	-0.072	27.588	0.005	0.005	0.000	0.000	0.000	0.000
358	A	359	GLU	-1	-0.950	-0.950	26.461	0.154	0.154	0.000	0.000	0.000	0.000
359	A	360	THR	0	-0.171	-0.085	22.124	0.028	0.028	0.000	0.000	0.000	0.000
360	A	361	SER	0	-0.016	-0.011	24.092	0.018	0.018	0.000	0.000	0.000	0.000
361	A	362	VAL	0	0.016	-0.008	24.294	-0.018	-0.018	0.000	0.000	0.000	0.000
362	A	363	THR	0	-0.062	-0.019	27.239	0.002	0.002	0.000	0.000	0.000	0.000
363	A	364	TYR	0	-0.046	-0.067	24.534	-0.016	-0.016	0.000	0.000	0.000	0.000
364	A	365	TYR	0	-0.015	-0.013	31.384	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	366	LYS	1	0.895	0.955	34.326	-0.094	-0.094	0.000	0.000	0.000	0.000
366	A	367	VAL	0	-0.015	-0.007	35.903	-0.004	-0.004	0.000	0.000	0.000	0.000
367	A	368	ARG	1	0.944	0.979	38.645	-0.065	-0.065	0.000	0.000	0.000	0.000
368	A	369	ARG	1	0.909	0.956	41.552	-0.041	-0.041	0.000	0.000	0.000	0.000
369	A	370	VAL	0	0.003	0.005	44.320	0.001	0.001	0.000	0.000	0.000	0.000
370	A	371	ASP	-1	-0.904	-0.953	47.780	0.034	0.034	0.000	0.000	0.000	0.000
371	A	372	LEU	0	0.014	0.017	50.832	0.000	0.000	0.000	0.000	0.000	0.000
372	A	373	PRO	0	0.054	0.012	53.880	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	374	LYS	1	0.895	0.935	56.264	-0.028	-0.028	0.000	0.000	0.000	0.000
374	A	375	SER	0	-0.038	-0.027	54.113	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	376	GLU	-1	-0.787	-0.868	54.634	0.020	0.020	0.000	0.000	0.000	0.000
376	A	377	TYR	0	-0.054	-0.038	51.919	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	378	GLU	-1	-0.806	-0.864	45.490	0.035	0.035	0.000	0.000	0.000	0.000
378	A	379	TYR	0	0.000	-0.029	47.697	0.001	0.001	0.000	0.000	0.000	0.000
379	A	380	TYR	0	-0.004	-0.027	42.566	0.000	0.000	0.000	0.000	0.000	0.000
380	A	381	GLU	-1	-0.762	-0.835	43.638	0.060	0.060	0.000	0.000	0.000	0.000
381	A	382	ILE	0	-0.034	-0.017	38.656	0.001	0.001	0.000	0.000	0.000	0.000
382	A	383	ASP	-1	-0.869	-0.933	38.293	0.081	0.081	0.000	0.000	0.000	0.000
383	A	384	TRP	0	0.011	0.000	32.926	0.002	0.002	0.000	0.000	0.000	0.000
384	A	385	MET	0	-0.055	-0.024	30.349	-0.005	-0.005	0.000	0.000	0.000	0.000
385	A	386	GLN	0	0.040	0.009	28.761	0.018	0.018	0.000	0.000	0.000	0.000
386	A	387	PRO	0	0.017	0.026	26.723	-0.006	-0.006	0.000	0.000	0.000	0.000

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