FMO DATABASE

FMODB ID: K23V3

Calculation Name: 3DHU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DHU

Chain ID: A

ChEMBL ID:

UniProt ID: F9USZ1

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	422
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8026931.253837
FMO2-HF: Nuclear repulsion	7859351.234323
FMO2-HF: Total energy	-167580.019514
FMO2-MP2: Total energy	-168073.787453

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:6:GLN)

Summations of interaction energy for fragment #1(A:6:GLN)

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.
-48.518	-44.977	23.083	-10.749	-15.872	-0.012

Interaction energy analysis for fragmet #1(A:6:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.022

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	8	GLN	0	-0.023	-0.021	2.896	-4.277	-1.232	0.026	-1.376	-1.695	0.003
4	A	9	LEU	0	0.104	0.067	2.746	-1.033	0.098	0.294	-0.352	-1.073	-0.001
5	A	10	ARG	1	0.766	0.873	5.334	1.766	1.766	0.000	0.000	0.000	0.000
6	A	11	ASN	0	-0.103	-0.056	7.812	0.791	0.791	0.000	0.000	0.000	0.000
7	A	12	GLU	-1	-0.905	-0.950	7.025	-2.602	-2.602	0.000	0.000	0.000	0.000
8	A	13	MET	0	-0.078	-0.035	10.499	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	14	ILE	0	0.005	0.006	9.837	0.018	0.018	0.000	0.000	0.000	0.000
10	A	15	TYR	0	0.007	-0.036	13.913	0.139	0.139	0.000	0.000	0.000	0.000
11	A	16	SER	0	-0.040	-0.001	17.350	0.019	0.019	0.000	0.000	0.000	0.000
12	A	17	VAL	0	0.002	-0.015	18.828	0.096	0.096	0.000	0.000	0.000	0.000
13	A	18	PHE	0	0.027	0.011	22.116	-0.026	-0.026	0.000	0.000	0.000	0.000
14	A	19	VAL	0	-0.009	-0.013	24.447	0.043	0.043	0.000	0.000	0.000	0.000
15	A	20	ARG	1	0.780	0.881	26.798	0.475	0.475	0.000	0.000	0.000	0.000
16	A	21	ASN	0	0.036	0.016	28.695	0.059	0.059	0.000	0.000	0.000	0.000
17	A	22	TYR	0	-0.041	-0.019	25.207	0.001	0.001	0.000	0.000	0.000	0.000
18	A	23	SER	0	-0.015	-0.017	28.747	0.027	0.027	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.866	-0.954	32.075	-0.319	-0.319	0.000	0.000	0.000	0.000
20	A	25	ALA	0	-0.046	-0.020	34.629	0.006	0.006	0.000	0.000	0.000	0.000
21	A	26	GLY	0	0.000	0.014	31.406	0.006	0.006	0.000	0.000	0.000	0.000
22	A	27	ASN	0	0.000	-0.001	30.917	-0.018	-0.018	0.000	0.000	0.000	0.000
23	A	28	PHE	0	0.088	0.011	25.203	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	29	ALA	0	-0.007	0.013	28.269	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	30	GLY	0	-0.004	0.003	30.577	0.006	0.006	0.000	0.000	0.000	0.000
26	A	31	VAL	0	0.007	0.000	23.987	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	32	THR	0	0.016	-0.019	26.199	-0.020	-0.020	0.000	0.000	0.000	0.000
28	A	33	ALA	0	-0.062	-0.021	27.218	0.009	0.009	0.000	0.000	0.000	0.000
29	A	34	ASP	-1	-0.808	-0.877	27.634	-0.443	-0.443	0.000	0.000	0.000	0.000
30	A	35	LEU	0	-0.007	0.003	21.812	-0.027	-0.027	0.000	0.000	0.000	0.000
31	A	36	GLN	0	-0.053	-0.034	23.304	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	37	ARG	1	0.816	0.893	24.552	0.529	0.529	0.000	0.000	0.000	0.000
33	A	38	ILE	0	0.028	0.020	19.901	-0.023	-0.023	0.000	0.000	0.000	0.000
34	A	39	LYS	1	0.898	0.952	16.424	0.680	0.680	0.000	0.000	0.000	0.000
35	A	40	ASP	-1	-0.852	-0.933	20.227	-0.433	-0.433	0.000	0.000	0.000	0.000
36	A	41	LEU	0	-0.066	-0.019	20.775	0.024	0.024	0.000	0.000	0.000	0.000
37	A	42	GLY	0	-0.022	-0.024	18.342	-0.006	-0.006	0.000	0.000	0.000	0.000
38	A	43	THR	0	-0.055	-0.036	16.052	-0.113	-0.113	0.000	0.000	0.000	0.000
39	A	44	ASP	-1	-0.839	-0.912	11.401	-1.163	-1.163	0.000	0.000	0.000	0.000
40	A	45	ILE	0	-0.019	-0.014	8.473	0.040	0.040	0.000	0.000	0.000	0.000
41	A	46	LEU	0	0.013	-0.001	13.172	0.022	0.022	0.000	0.000	0.000	0.000
42	A	47	TRP	0	-0.017	-0.016	14.474	-0.079	-0.079	0.000	0.000	0.000	0.000
43	A	48	LEU	0	-0.040	-0.019	16.418	0.099	0.099	0.000	0.000	0.000	0.000
44	A	49	LEU	0	0.007	-0.009	19.222	-0.055	-0.055	0.000	0.000	0.000	0.000
45	A	50	PRO	0	-0.016	0.006	20.850	0.032	0.032	0.000	0.000	0.000	0.000
46	A	51	ILE	0	0.007	-0.004	22.617	0.048	0.048	0.000	0.000	0.000	0.000
47	A	52	ASN	0	-0.050	-0.004	23.953	0.003	0.003	0.000	0.000	0.000	0.000
48	A	53	PRO	0	-0.008	-0.010	27.102	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	54	ILE	0	0.010	0.031	28.803	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	55	GLY	0	0.010	0.013	30.947	0.026	0.026	0.000	0.000	0.000	0.000
51	A	56	GLU	-1	-0.896	-0.940	32.977	-0.269	-0.269	0.000	0.000	0.000	0.000
52	A	57	VAL	0	-0.038	-0.026	36.620	0.008	0.008	0.000	0.000	0.000	0.000
53	A	58	ASN	0	-0.043	-0.029	35.161	-0.014	-0.014	0.000	0.000	0.000	0.000
54	A	59	ARG	1	0.866	0.942	34.129	0.308	0.308	0.000	0.000	0.000	0.000
55	A	60	LYS	1	0.839	0.938	29.792	0.439	0.439	0.000	0.000	0.000	0.000
56	A	61	GLY	0	0.015	0.005	33.932	-0.016	-0.016	0.000	0.000	0.000	0.000
57	A	62	THR	0	-0.082	-0.086	36.293	0.007	0.007	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.057	-0.037	33.523	0.013	0.013	0.000	0.000	0.000	0.000
59	A	64	GLY	0	0.052	0.038	32.447	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	65	SER	0	0.038	0.024	26.625	-0.027	-0.027	0.000	0.000	0.000	0.000
61	A	66	PRO	0	-0.003	-0.015	24.683	0.014	0.014	0.000	0.000	0.000	0.000
62	A	67	TYR	0	-0.036	-0.044	19.643	0.007	0.007	0.000	0.000	0.000	0.000
63	A	68	ALA	0	-0.002	0.004	24.649	0.003	0.003	0.000	0.000	0.000	0.000
64	A	69	ILE	0	-0.004	0.000	23.231	0.030	0.030	0.000	0.000	0.000	0.000
65	A	70	LYS	1	0.812	0.890	27.575	0.285	0.285	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.819	-0.930	29.173	-0.314	-0.314	0.000	0.000	0.000	0.000
67	A	72	TYR	0	0.014	-0.004	23.487	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.848	0.921	24.923	0.272	0.272	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.039	0.045	27.108	0.019	0.019	0.000	0.000	0.000	0.000
70	A	75	ILE	0	-0.036	-0.028	26.501	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	76	ASN	0	0.001	-0.015	28.677	0.060	0.060	0.000	0.000	0.000	0.000
72	A	77	PRO	0	0.037	0.011	30.543	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.804	-0.877	31.801	-0.397	-0.397	0.000	0.000	0.000	0.000
74	A	79	TYR	0	-0.045	-0.030	26.032	0.006	0.006	0.000	0.000	0.000	0.000
75	A	80	GLY	0	0.018	0.022	30.946	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	81	THR	0	-0.042	-0.062	32.452	0.006	0.006	0.000	0.000	0.000	0.000
77	A	82	LEU	0	0.055	0.016	27.197	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	83	ALA	0	0.004	0.006	28.738	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	84	ASP	-1	-0.844	-0.894	29.763	-0.314	-0.314	0.000	0.000	0.000	0.000
80	A	85	PHE	0	0.006	0.006	21.192	-0.017	-0.017	0.000	0.000	0.000	0.000
81	A	86	LYS	1	0.891	0.918	24.870	0.298	0.298	0.000	0.000	0.000	0.000
82	A	87	ALA	0	-0.005	-0.004	25.552	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	88	LEU	0	-0.022	0.001	22.249	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	89	THR	0	0.042	0.009	20.698	-0.022	-0.022	0.000	0.000	0.000	0.000
85	A	90	ASP	-1	-0.887	-0.913	21.210	-0.369	-0.369	0.000	0.000	0.000	0.000
86	A	91	ARG	1	0.935	0.982	23.242	0.375	0.375	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.028	-0.002	19.124	0.004	0.004	0.000	0.000	0.000	0.000
88	A	93	HIS	1	0.826	0.890	16.377	0.627	0.627	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.976	-0.966	19.541	-0.260	-0.260	0.000	0.000	0.000	0.000
90	A	95	LEU	0	-0.094	-0.049	21.137	0.031	0.031	0.000	0.000	0.000	0.000
91	A	96	GLY	0	-0.008	0.002	17.207	-0.011	-0.011	0.000	0.000	0.000	0.000
92	A	97	MET	0	-0.097	-0.030	15.277	-0.085	-0.085	0.000	0.000	0.000	0.000
93	A	98	LYS	1	0.825	0.908	9.754	1.229	1.229	0.000	0.000	0.000	0.000
94	A	99	VAL	0	0.021	0.001	14.100	-0.042	-0.042	0.000	0.000	0.000	0.000
95	A	100	MET	0	-0.037	-0.001	9.497	-0.037	-0.037	0.000	0.000	0.000	0.000
96	A	101	LEU	0	0.014	0.005	14.780	0.105	0.105	0.000	0.000	0.000	0.000
97	A	102	ASP	-1	-0.704	-0.841	15.913	-1.335	-1.335	0.000	0.000	0.000	0.000
98	A	103	ILE	0	-0.033	-0.014	15.888	0.123	0.123	0.000	0.000	0.000	0.000
99	A	104	VAL	0	0.010	0.004	17.558	-0.076	-0.076	0.000	0.000	0.000	0.000
100	A	105	TYR	0	-0.022	-0.033	18.146	0.062	0.062	0.000	0.000	0.000	0.000
101	A	106	ASN	0	0.027	0.026	20.423	0.060	0.060	0.000	0.000	0.000	0.000
102	A	107	HIS	0	0.049	0.046	21.791	0.066	0.066	0.000	0.000	0.000	0.000
103	A	108	THR	0	0.023	0.030	24.757	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	109	SER	0	-0.020	-0.023	27.555	0.004	0.004	0.000	0.000	0.000	0.000
105	A	110	PRO	0	-0.002	-0.005	30.744	0.008	0.008	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.768	-0.860	33.815	-0.284	-0.284	0.000	0.000	0.000	0.000
107	A	112	SER	0	-0.014	-0.011	30.262	0.015	0.015	0.000	0.000	0.000	0.000
108	A	113	VAL	0	0.046	0.017	31.139	0.017	0.017	0.000	0.000	0.000	0.000
109	A	114	LEU	0	0.004	0.002	26.553	0.019	0.019	0.000	0.000	0.000	0.000
110	A	115	ALA	0	0.018	0.031	31.093	0.018	0.018	0.000	0.000	0.000	0.000
111	A	116	THR	0	-0.086	-0.051	33.234	0.021	0.021	0.000	0.000	0.000	0.000
112	A	117	GLU	-1	-0.989	-0.997	33.959	-0.188	-0.188	0.000	0.000	0.000	0.000
113	A	118	HIS	1	0.784	0.878	31.425	0.203	0.203	0.000	0.000	0.000	0.000
114	A	119	PRO	0	0.062	0.041	32.238	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.824	-0.904	32.726	-0.179	-0.179	0.000	0.000	0.000	0.000
116	A	121	TRP	0	-0.025	-0.017	28.223	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	122	PHE	0	-0.018	0.004	28.408	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	123	TYR	0	-0.062	-0.033	25.613	0.011	0.011	0.000	0.000	0.000	0.000
119	A	124	HIS	0	-0.041	-0.040	31.031	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.887	-0.951	34.762	-0.201	-0.201	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.029	-0.019	36.609	0.010	0.010	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.965	-0.984	40.219	-0.144	-0.144	0.000	0.000	0.000	0.000
123	A	128	GLY	0	-0.041	-0.017	38.864	0.005	0.005	0.000	0.000	0.000	0.000
124	A	129	GLN	0	-0.077	-0.023	38.283	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	130	LEU	0	0.043	0.029	32.767	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	131	THR	0	0.012	-0.005	31.339	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	132	ASN	0	-0.030	-0.013	29.361	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	133	LYS	1	0.880	0.944	23.105	0.484	0.484	0.000	0.000	0.000	0.000
129	A	134	VAL	0	-0.029	0.006	24.971	0.007	0.007	0.000	0.000	0.000	0.000
130	A	135	GLY	0	0.017	0.004	28.331	0.009	0.009	0.000	0.000	0.000	0.000
131	A	136	ASP	-1	-0.883	-0.959	28.997	-0.413	-0.413	0.000	0.000	0.000	0.000
132	A	137	TRP	0	0.018	0.019	22.056	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	138	SER	0	0.046	0.016	29.499	0.006	0.006	0.000	0.000	0.000	0.000
134	A	139	ASP	-1	-0.893	-0.955	29.963	-0.417	-0.417	0.000	0.000	0.000	0.000
135	A	140	VAL	0	-0.043	-0.019	26.597	0.001	0.001	0.000	0.000	0.000	0.000
136	A	141	LYS	1	0.788	0.885	29.269	0.342	0.342	0.000	0.000	0.000	0.000
137	A	142	ASP	-1	-0.750	-0.881	26.161	-0.449	-0.449	0.000	0.000	0.000	0.000
138	A	143	LEU	0	-0.033	-0.014	23.921	0.032	0.032	0.000	0.000	0.000	0.000
139	A	144	ASP	-1	-0.804	-0.909	25.156	-0.261	-0.261	0.000	0.000	0.000	0.000
140	A	145	TYR	0	-0.063	-0.060	20.569	0.016	0.016	0.000	0.000	0.000	0.000
141	A	146	GLY	0	0.010	0.014	23.546	0.023	0.023	0.000	0.000	0.000	0.000
142	A	147	HIS	0	-0.057	-0.016	25.957	0.043	0.043	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.013	-0.017	21.948	0.000	0.000	0.000	0.000	0.000	0.000
144	A	149	GLU	-1	-0.926	-0.973	25.082	-0.120	-0.120	0.000	0.000	0.000	0.000
145	A	150	LEU	0	0.004	0.022	23.878	-0.010	-0.010	0.000	0.000	0.000	0.000
146	A	151	TRP	0	-0.025	-0.027	19.108	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	152	GLN	0	-0.005	-0.016	21.934	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	153	TYR	0	0.075	0.046	23.908	0.002	0.002	0.000	0.000	0.000	0.000
149	A	154	GLN	0	0.028	0.000	20.530	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	155	ILE	0	0.019	0.014	18.137	-0.066	-0.066	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.877	-0.932	20.312	-0.211	-0.211	0.000	0.000	0.000	0.000
152	A	157	THR	0	-0.059	-0.026	22.187	0.010	0.010	0.000	0.000	0.000	0.000
153	A	158	LEU	0	-0.012	0.007	16.450	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	159	LEU	0	-0.024	-0.003	18.393	-0.011	-0.011	0.000	0.000	0.000	0.000
155	A	160	TYR	0	-0.010	-0.002	20.242	0.026	0.026	0.000	0.000	0.000	0.000
156	A	161	TRP	0	0.034	0.007	19.729	0.016	0.016	0.000	0.000	0.000	0.000
157	A	162	SER	0	0.032	0.024	15.742	-0.040	-0.040	0.000	0.000	0.000	0.000
158	A	163	GLN	0	-0.127	-0.042	18.244	0.052	0.052	0.000	0.000	0.000	0.000
159	A	164	PHE	0	-0.083	-0.045	20.405	0.037	0.037	0.000	0.000	0.000	0.000
160	A	165	VAL	0	-0.045	-0.030	16.548	-0.018	-0.018	0.000	0.000	0.000	0.000
161	A	166	ASP	-1	-0.732	-0.833	12.252	-0.838	-0.838	0.000	0.000	0.000	0.000
162	A	167	GLY	0	0.024	0.003	11.270	-0.200	-0.200	0.000	0.000	0.000	0.000
163	A	168	TYR	0	-0.044	-0.032	11.355	0.201	0.201	0.000	0.000	0.000	0.000
164	A	169	ARG	1	0.780	0.850	11.248	0.937	0.937	0.000	0.000	0.000	0.000
165	A	170	CYS	0	-0.082	-0.015	12.298	0.255	0.255	0.000	0.000	0.000	0.000
166	A	171	ASP	-1	-0.787	-0.911	14.074	-1.066	-1.066	0.000	0.000	0.000	0.000
167	A	172	VAL	0	-0.014	-0.014	16.871	0.059	0.059	0.000	0.000	0.000	0.000
168	A	173	ALA	0	0.036	0.025	12.798	0.089	0.089	0.000	0.000	0.000	0.000
169	A	174	PRO	0	-0.048	-0.025	14.000	0.098	0.098	0.000	0.000	0.000	0.000
170	A	175	LEU	0	-0.005	0.008	15.495	0.116	0.116	0.000	0.000	0.000	0.000
171	A	176	VAL	0	-0.017	0.011	16.752	0.094	0.094	0.000	0.000	0.000	0.000
172	A	177	PRO	0	0.018	0.011	16.177	-0.076	-0.076	0.000	0.000	0.000	0.000
173	A	178	LEU	0	0.025	0.005	10.582	-0.038	-0.038	0.000	0.000	0.000	0.000
174	A	179	ASP	-1	-0.868	-0.951	13.928	-0.202	-0.202	0.000	0.000	0.000	0.000
175	A	180	PHE	0	0.012	0.024	16.370	0.045	0.045	0.000	0.000	0.000	0.000
176	A	181	TRP	0	0.050	-0.005	11.634	-0.059	-0.059	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.034	-0.015	10.267	0.006	0.006	0.000	0.000	0.000	0.000
178	A	183	GLU	-1	-0.780	-0.859	12.744	0.229	0.229	0.000	0.000	0.000	0.000
179	A	184	ALA	0	0.013	-0.001	14.421	0.038	0.038	0.000	0.000	0.000	0.000
180	A	185	ARG	1	0.824	0.886	5.380	1.956	1.956	0.000	0.000	0.000	0.000
181	A	186	LYS	1	0.792	0.889	12.401	-0.090	-0.090	0.000	0.000	0.000	0.000
182	A	187	GLN	0	-0.070	-0.049	14.228	0.035	0.035	0.000	0.000	0.000	0.000
183	A	188	VAL	0	0.046	0.015	13.812	0.041	0.041	0.000	0.000	0.000	0.000
184	A	189	ASN	0	0.000	0.002	9.315	-0.088	-0.088	0.000	0.000	0.000	0.000
185	A	190	ALA	0	-0.052	-0.012	12.958	0.134	0.134	0.000	0.000	0.000	0.000
186	A	191	LYS	1	0.829	0.921	15.660	0.067	0.067	0.000	0.000	0.000	0.000
187	A	192	TYR	0	-0.014	-0.008	14.667	0.039	0.039	0.000	0.000	0.000	0.000
188	A	193	PRO	0	0.016	0.009	10.717	-0.121	-0.121	0.000	0.000	0.000	0.000
189	A	194	GLU	-1	-0.902	-0.956	8.708	-0.859	-0.859	0.000	0.000	0.000	0.000
190	A	195	THR	0	-0.034	-0.001	8.525	-0.354	-0.354	0.000	0.000	0.000	0.000
191	A	196	LEU	0	-0.018	-0.003	5.471	-0.236	-0.236	0.000	0.000	0.000	0.000
192	A	197	TRP	0	0.003	-0.002	6.688	0.590	0.590	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.043	-0.022	6.373	-1.531	-1.531	0.000	0.000	0.000	0.000
194	A	199	ALA	0	0.044	0.020	8.163	0.699	0.699	0.000	0.000	0.000	0.000
195	A	200	GLU	-1	-0.865	-0.927	10.144	-1.470	-1.470	0.000	0.000	0.000	0.000
196	A	201	SER	0	-0.026	-0.033	10.986	0.167	0.167	0.000	0.000	0.000	0.000
197	A	202	ALA	0	0.018	0.010	12.938	0.101	0.101	0.000	0.000	0.000	0.000
198	A	203	GLY	0	0.035	0.023	15.771	-0.053	-0.053	0.000	0.000	0.000	0.000
199	A	204	SER	0	0.019	-0.015	18.397	0.020	0.020	0.000	0.000	0.000	0.000
200	A	205	GLY	0	0.004	0.005	19.933	0.048	0.048	0.000	0.000	0.000	0.000
201	A	206	PHE	0	0.028	0.010	19.895	0.034	0.034	0.000	0.000	0.000	0.000
202	A	207	ILE	0	0.007	0.007	15.884	0.033	0.033	0.000	0.000	0.000	0.000
203	A	208	GLU	-1	-0.919	-0.968	20.282	-0.324	-0.324	0.000	0.000	0.000	0.000
204	A	209	GLU	-1	-0.915	-0.942	23.424	-0.297	-0.297	0.000	0.000	0.000	0.000
205	A	210	LEU	0	-0.013	-0.011	20.778	0.029	0.029	0.000	0.000	0.000	0.000
206	A	211	ARG	1	0.834	0.904	16.807	0.504	0.504	0.000	0.000	0.000	0.000
207	A	212	SER	0	-0.094	-0.033	23.911	0.046	0.046	0.000	0.000	0.000	0.000
208	A	213	GLN	0	-0.068	-0.040	27.077	0.047	0.047	0.000	0.000	0.000	0.000
209	A	214	GLY	0	-0.047	-0.017	26.889	0.013	0.013	0.000	0.000	0.000	0.000
210	A	215	TYR	0	-0.010	-0.002	24.141	0.005	0.005	0.000	0.000	0.000	0.000
211	A	216	THR	0	-0.015	-0.010	18.363	0.024	0.024	0.000	0.000	0.000	0.000
212	A	217	GLY	0	0.078	0.029	18.663	-0.035	-0.035	0.000	0.000	0.000	0.000
213	A	218	LEU	0	-0.108	-0.021	13.006	0.032	0.032	0.000	0.000	0.000	0.000
214	A	219	SER	0	-0.025	-0.049	13.301	-0.122	-0.122	0.000	0.000	0.000	0.000
215	A	220	ASP	-1	-0.742	-0.868	9.834	-2.155	-2.155	0.000	0.000	0.000	0.000
216	A	221	SER	0	0.010	-0.017	8.295	-0.579	-0.579	0.000	0.000	0.000	0.000
217	A	222	GLU	-1	-0.812	-0.865	8.337	-0.480	-0.480	0.000	0.000	0.000	0.000
218	A	223	LEU	0	0.016	0.011	8.711	0.025	0.025	0.000	0.000	0.000	0.000
219	A	224	TYR	0	-0.023	-0.031	3.070	-0.212	0.263	0.026	-0.099	-0.401	0.000
220	A	225	GLN	0	-0.079	-0.026	4.423	0.136	0.204	-0.001	-0.011	-0.056	0.000
221	A	226	ALA	0	-0.015	-0.008	7.073	0.707	0.707	0.000	0.000	0.000	0.000
222	A	227	PHE	0	-0.017	-0.012	5.770	0.370	0.370	0.000	0.000	0.000	0.000
223	A	228	ASP	-1	-0.780	-0.865	2.391	-7.455	-6.409	3.121	-1.684	-2.484	0.000
224	A	229	MET	0	-0.040	-0.020	1.925	-14.581	-17.004	7.601	-2.016	-3.162	-0.049
225	A	230	THR	0	0.015	0.009	4.728	1.292	1.374	-0.001	-0.015	-0.065	0.000
226	A	231	TYR	0	0.103	0.058	7.841	0.041	0.041	0.000	0.000	0.000	0.000
227	A	232	ASP	-1	-0.782	-0.866	11.172	-1.619	-1.619	0.000	0.000	0.000	0.000
228	A	233	TYR	0	0.011	-0.021	13.063	0.292	0.292	0.000	0.000	0.000	0.000
229	A	234	ASP	-1	-0.799	-0.870	13.014	-1.396	-1.396	0.000	0.000	0.000	0.000
230	A	235	VAL	0	0.012	0.007	14.874	0.159	0.159	0.000	0.000	0.000	0.000
231	A	236	PHE	0	-0.019	0.001	17.028	0.115	0.115	0.000	0.000	0.000	0.000
232	A	237	GLY	0	-0.003	-0.011	18.646	0.074	0.074	0.000	0.000	0.000	0.000
233	A	238	ASP	-1	-0.769	-0.876	20.568	-0.457	-0.457	0.000	0.000	0.000	0.000
234	A	239	PHE	0	-0.046	-0.011	20.052	0.054	0.054	0.000	0.000	0.000	0.000
235	A	240	LYS	1	0.942	0.983	21.981	0.737	0.737	0.000	0.000	0.000	0.000
236	A	241	ASP	-1	-0.763	-0.861	24.668	-0.383	-0.383	0.000	0.000	0.000	0.000
237	A	242	TYR	0	-0.033	-0.016	24.665	0.043	0.043	0.000	0.000	0.000	0.000
238	A	243	TRP	0	-0.066	-0.039	25.573	0.034	0.034	0.000	0.000	0.000	0.000
239	A	244	GLN	0	-0.043	-0.041	27.415	0.019	0.019	0.000	0.000	0.000	0.000
240	A	245	GLY	0	-0.034	-0.006	29.957	0.025	0.025	0.000	0.000	0.000	0.000
241	A	246	ARG	1	0.814	0.885	29.038	0.394	0.394	0.000	0.000	0.000	0.000
242	A	247	SER	0	-0.013	0.002	25.945	0.017	0.017	0.000	0.000	0.000	0.000
243	A	248	THR	0	-0.013	-0.031	28.975	-0.003	-0.003	0.000	0.000	0.000	0.000
244	A	249	VAL	0	0.017	0.010	25.479	-0.027	-0.027	0.000	0.000	0.000	0.000
245	A	250	GLU	-1	-0.849	-0.916	25.203	-0.252	-0.252	0.000	0.000	0.000	0.000
246	A	251	ARG	1	0.857	0.921	24.195	0.394	0.394	0.000	0.000	0.000	0.000
247	A	252	TYR	0	0.050	0.025	18.475	0.000	0.000	0.000	0.000	0.000	0.000
248	A	253	VAL	0	0.021	-0.005	20.869	-0.045	-0.045	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.813	-0.865	20.515	-0.253	-0.253	0.000	0.000	0.000	0.000
250	A	255	LEU	0	-0.017	-0.009	19.532	0.011	0.011	0.000	0.000	0.000	0.000
251	A	256	LEU	0	0.011	0.012	15.488	-0.047	-0.047	0.000	0.000	0.000	0.000
252	A	257	GLN	0	-0.078	-0.039	15.778	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	258	ARG	1	0.790	0.857	16.716	0.276	0.276	0.000	0.000	0.000	0.000
254	A	259	GLN	0	-0.015	-0.007	12.061	0.098	0.098	0.000	0.000	0.000	0.000
255	A	260	ASP	-1	-0.782	-0.835	11.797	-0.609	-0.609	0.000	0.000	0.000	0.000
256	A	261	ALA	0	-0.033	-0.012	11.972	0.144	0.144	0.000	0.000	0.000	0.000
257	A	262	THR	0	-0.059	-0.028	12.041	0.147	0.147	0.000	0.000	0.000	0.000
258	A	263	PHE	0	-0.024	-0.009	7.078	-0.142	-0.142	0.000	0.000	0.000	0.000
259	A	264	PRO	0	0.034	0.017	5.486	0.348	0.348	0.000	0.000	0.000	0.000
260	A	265	GLY	0	0.055	0.025	7.034	-0.490	-0.490	0.000	0.000	0.000	0.000
261	A	266	ASN	0	-0.079	-0.048	1.844	-14.560	-17.395	10.750	-3.749	-4.165	0.043
262	A	267	TYR	0	-0.056	-0.035	2.847	-5.373	-3.275	0.417	-0.987	-1.528	-0.005
263	A	268	VAL	0	0.020	0.008	2.311	0.681	1.429	0.851	-0.456	-1.142	-0.003
264	A	269	LYS	1	0.815	0.910	4.746	1.599	1.705	-0.001	-0.004	-0.101	0.000
265	A	270	MET	0	-0.007	0.009	7.838	0.215	0.215	0.000	0.000	0.000	0.000
266	A	271	ARG	1	0.778	0.881	10.137	1.988	1.988	0.000	0.000	0.000	0.000
267	A	272	PHE	0	-0.009	-0.022	13.412	0.013	0.013	0.000	0.000	0.000	0.000
268	A	273	LEU	0	-0.012	-0.016	16.593	0.077	0.077	0.000	0.000	0.000	0.000
269	A	274	GLU	-1	-0.760	-0.863	19.728	-0.623	-0.623	0.000	0.000	0.000	0.000
270	A	275	ASN	0	0.012	-0.005	17.438	-0.035	-0.035	0.000	0.000	0.000	0.000
271	A	276	HIS	1	0.896	0.937	18.583	1.033	1.033	0.000	0.000	0.000	0.000
272	A	277	ASP	-1	-0.817	-0.888	20.763	-0.769	-0.769	0.000	0.000	0.000	0.000
273	A	278	ASN	0	-0.121	-0.075	20.679	0.079	0.079	0.000	0.000	0.000	0.000
274	A	279	ALA	0	0.037	0.028	23.695	0.010	0.010	0.000	0.000	0.000	0.000
275	A	280	ARG	1	0.833	0.900	24.790	0.558	0.558	0.000	0.000	0.000	0.000
276	A	281	MET	0	0.058	0.030	23.830	0.009	0.009	0.000	0.000	0.000	0.000
277	A	282	MET	0	-0.073	-0.021	25.594	0.021	0.021	0.000	0.000	0.000	0.000
278	A	283	SER	0	-0.022	-0.008	28.309	0.032	0.032	0.000	0.000	0.000	0.000
279	A	284	LEU	0	-0.060	-0.027	24.411	0.022	0.022	0.000	0.000	0.000	0.000
280	A	285	MET	0	-0.079	-0.013	25.092	0.024	0.024	0.000	0.000	0.000	0.000
281	A	286	HIS	0	0.030	0.006	30.392	0.002	0.002	0.000	0.000	0.000	0.000
282	A	287	SER	0	-0.031	-0.038	32.185	0.024	0.024	0.000	0.000	0.000	0.000
283	A	288	LYS	1	0.940	0.946	30.327	0.321	0.321	0.000	0.000	0.000	0.000
284	A	289	ALA	0	0.019	0.011	29.798	-0.019	-0.019	0.000	0.000	0.000	0.000
285	A	290	GLU	-1	-0.756	-0.859	29.242	-0.366	-0.366	0.000	0.000	0.000	0.000
286	A	291	ALA	0	0.075	0.029	26.429	-0.033	-0.033	0.000	0.000	0.000	0.000
287	A	292	VAL	0	-0.009	0.005	25.047	-0.049	-0.049	0.000	0.000	0.000	0.000
288	A	293	ASN	0	0.006	0.002	24.421	-0.030	-0.030	0.000	0.000	0.000	0.000
289	A	294	ASN	0	0.001	-0.025	22.974	-0.050	-0.050	0.000	0.000	0.000	0.000
290	A	295	LEU	0	0.015	0.008	20.739	-0.080	-0.080	0.000	0.000	0.000	0.000
291	A	296	THR	0	0.012	-0.021	19.546	-0.060	-0.060	0.000	0.000	0.000	0.000
292	A	297	TRP	0	-0.006	-0.008	19.027	-0.015	-0.015	0.000	0.000	0.000	0.000
293	A	298	ILE	0	-0.034	-0.007	16.188	-0.052	-0.052	0.000	0.000	0.000	0.000
294	A	299	PHE	0	0.031	0.019	14.683	-0.202	-0.202	0.000	0.000	0.000	0.000
295	A	300	MET	0	-0.040	-0.019	14.570	0.000	0.000	0.000	0.000	0.000	0.000
296	A	301	GLN	0	0.031	0.027	13.855	0.079	0.079	0.000	0.000	0.000	0.000
297	A	302	ARG	1	0.765	0.862	8.401	0.155	0.155	0.000	0.000	0.000	0.000
298	A	303	GLY	0	-0.021	-0.011	7.629	-0.260	-0.260	0.000	0.000	0.000	0.000
299	A	304	ILE	0	0.007	0.005	7.862	0.301	0.301	0.000	0.000	0.000	0.000
300	A	305	PRO	0	-0.003	0.011	9.812	-0.044	-0.044	0.000	0.000	0.000	0.000
301	A	306	LEU	0	0.016	0.002	13.600	-0.067	-0.067	0.000	0.000	0.000	0.000
302	A	307	ILE	0	-0.053	-0.021	15.379	0.161	0.161	0.000	0.000	0.000	0.000
303	A	308	TYR	0	0.018	0.004	18.990	-0.053	-0.053	0.000	0.000	0.000	0.000
304	A	309	ASN	0	0.064	0.032	20.880	0.090	0.090	0.000	0.000	0.000	0.000
305	A	310	GLY	0	0.060	0.018	23.768	0.026	0.026	0.000	0.000	0.000	0.000
306	A	311	GLN	0	0.044	0.028	20.613	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	312	GLU	-1	-0.711	-0.832	24.033	-0.619	-0.619	0.000	0.000	0.000	0.000
308	A	313	PHE	0	-0.042	-0.025	25.836	0.042	0.042	0.000	0.000	0.000	0.000
309	A	314	LEU	0	-0.050	-0.045	27.989	0.037	0.037	0.000	0.000	0.000	0.000
310	A	315	ALA	0	0.005	0.019	28.070	0.029	0.029	0.000	0.000	0.000	0.000
311	A	316	GLU	-1	-0.910	-0.977	29.200	-0.367	-0.367	0.000	0.000	0.000	0.000
312	A	317	HIS	0	-0.071	-0.051	31.072	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	318	GLN	0	-0.040	-0.007	25.738	-0.005	-0.005	0.000	0.000	0.000	0.000
314	A	319	PRO	0	-0.064	-0.024	26.763	0.018	0.018	0.000	0.000	0.000	0.000
315	A	320	SER	0	0.035	0.007	28.360	-0.034	-0.034	0.000	0.000	0.000	0.000
316	A	321	LEU	0	0.005	-0.008	24.774	-0.014	-0.014	0.000	0.000	0.000	0.000
317	A	322	PHE	0	-0.027	-0.023	28.619	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	323	ASP	-1	-0.815	-0.876	31.983	-0.314	-0.314	0.000	0.000	0.000	0.000
319	A	324	ARG	1	0.865	0.931	33.202	0.342	0.342	0.000	0.000	0.000	0.000
320	A	325	ASP	-1	-0.807	-0.887	31.785	-0.388	-0.388	0.000	0.000	0.000	0.000
321	A	326	THR	0	-0.042	-0.011	32.167	-0.026	-0.026	0.000	0.000	0.000	0.000
322	A	327	MET	0	0.020	0.024	26.607	0.002	0.002	0.000	0.000	0.000	0.000
323	A	328	VAL	0	-0.057	-0.024	31.919	-0.005	-0.005	0.000	0.000	0.000	0.000
324	A	329	ALA	0	-0.007	-0.012	33.771	0.005	0.005	0.000	0.000	0.000	0.000
325	A	330	ASP	-1	-0.777	-0.857	31.399	-0.414	-0.414	0.000	0.000	0.000	0.000
326	A	331	ARG	1	0.916	0.961	30.875	0.375	0.375	0.000	0.000	0.000	0.000
327	A	332	HIS	1	0.815	0.895	32.980	0.387	0.387	0.000	0.000	0.000	0.000
328	A	333	GLY	0	-0.012	-0.007	33.236	0.017	0.017	0.000	0.000	0.000	0.000
329	A	334	ASP	-1	-0.814	-0.891	29.133	-0.425	-0.425	0.000	0.000	0.000	0.000
330	A	335	VAL	0	-0.057	-0.020	25.814	0.034	0.034	0.000	0.000	0.000	0.000
331	A	336	THR	0	0.048	0.004	25.129	-0.044	-0.044	0.000	0.000	0.000	0.000
332	A	337	PRO	0	-0.008	0.000	24.927	-0.019	-0.019	0.000	0.000	0.000	0.000
333	A	338	LEU	0	-0.037	-0.004	23.994	0.008	0.008	0.000	0.000	0.000	0.000
334	A	339	ILE	0	0.029	0.012	20.035	-0.014	-0.014	0.000	0.000	0.000	0.000
335	A	340	GLN	0	0.016	-0.004	20.545	-0.015	-0.015	0.000	0.000	0.000	0.000
336	A	341	LYS	1	0.791	0.897	21.186	0.269	0.269	0.000	0.000	0.000	0.000
337	A	342	LEU	0	-0.005	-0.006	19.159	0.024	0.024	0.000	0.000	0.000	0.000
338	A	343	VAL	0	0.034	0.024	16.094	-0.032	-0.032	0.000	0.000	0.000	0.000
339	A	344	THR	0	-0.077	-0.040	16.711	0.026	0.026	0.000	0.000	0.000	0.000
340	A	345	ILE	0	-0.053	-0.025	17.956	0.060	0.060	0.000	0.000	0.000	0.000
341	A	346	LYS	1	0.820	0.916	11.134	1.576	1.576	0.000	0.000	0.000	0.000
342	A	347	GLN	0	0.077	0.041	12.850	0.033	0.033	0.000	0.000	0.000	0.000
343	A	348	LEU	0	-0.040	-0.004	13.085	0.151	0.151	0.000	0.000	0.000	0.000
344	A	349	PRO	0	0.021	-0.014	11.703	-0.042	-0.042	0.000	0.000	0.000	0.000
345	A	350	LEU	0	-0.022	-0.009	12.042	0.113	0.113	0.000	0.000	0.000	0.000
346	A	351	LEU	0	0.016	0.021	11.846	0.084	0.084	0.000	0.000	0.000	0.000
347	A	352	ARG	1	0.861	0.936	6.487	-0.937	-0.937	0.000	0.000	0.000	0.000
348	A	353	ALA	0	-0.078	-0.026	9.262	0.535	0.535	0.000	0.000	0.000	0.000
349	A	354	ALA	0	0.008	-0.010	10.568	-0.141	-0.141	0.000	0.000	0.000	0.000
350	A	355	ASP	-1	-0.887	-0.936	11.454	0.168	0.168	0.000	0.000	0.000	0.000
351	A	356	TYR	0	0.049	0.024	13.144	-0.120	-0.120	0.000	0.000	0.000	0.000
352	A	357	GLN	0	-0.061	-0.031	15.058	-0.045	-0.045	0.000	0.000	0.000	0.000
353	A	358	LEU	0	0.029	0.020	16.648	-0.042	-0.042	0.000	0.000	0.000	0.000
354	A	359	ALA	0	-0.015	-0.015	19.849	0.046	0.046	0.000	0.000	0.000	0.000
355	A	360	VAL	0	0.032	0.035	23.641	-0.032	-0.032	0.000	0.000	0.000	0.000
356	A	361	VAL	0	-0.059	-0.040	26.516	0.034	0.034	0.000	0.000	0.000	0.000
357	A	362	GLU	-1	-0.759	-0.890	29.194	-0.106	-0.106	0.000	0.000	0.000	0.000
358	A	363	GLU	-1	-0.851	-0.920	31.508	-0.173	-0.173	0.000	0.000	0.000	0.000
359	A	364	GLY	0	0.041	0.031	29.784	-0.017	-0.017	0.000	0.000	0.000	0.000
360	A	365	ILE	0	-0.056	-0.031	26.985	-0.035	-0.035	0.000	0.000	0.000	0.000
361	A	366	VAL	0	0.030	0.029	21.550	0.018	0.018	0.000	0.000	0.000	0.000
362	A	367	LYS	1	0.907	0.959	23.499	0.078	0.078	0.000	0.000	0.000	0.000
363	A	368	ILE	0	0.033	0.025	16.840	0.014	0.014	0.000	0.000	0.000	0.000
364	A	369	THR	0	-0.092	-0.056	18.876	0.051	0.051	0.000	0.000	0.000	0.000
365	A	370	TYR	0	0.025	0.021	11.797	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	371	ARG	1	0.891	0.940	16.670	-0.245	-0.245	0.000	0.000	0.000	0.000
367	A	372	ALA	0	0.033	-0.002	14.891	0.113	0.113	0.000	0.000	0.000	0.000
368	A	373	ALA	0	-0.013	-0.003	16.999	-0.058	-0.058	0.000	0.000	0.000	0.000
369	A	374	GLY	0	0.023	0.012	18.955	-0.042	-0.042	0.000	0.000	0.000	0.000
370	A	375	GLU	-1	-0.842	-0.856	19.649	0.113	0.113	0.000	0.000	0.000	0.000
371	A	376	ALA	0	-0.003	-0.011	20.001	0.048	0.048	0.000	0.000	0.000	0.000
372	A	377	LEU	0	0.018	0.025	17.558	-0.018	-0.018	0.000	0.000	0.000	0.000
373	A	378	THR	0	-0.055	-0.024	19.940	0.011	0.011	0.000	0.000	0.000	0.000
374	A	379	ALA	0	0.034	0.018	20.656	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	380	TRP	0	0.003	-0.008	22.457	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	381	ILE	0	0.025	-0.002	20.544	-0.005	-0.005	0.000	0.000	0.000	0.000
377	A	382	PRO	0	-0.008	0.020	24.909	-0.007	-0.007	0.000	0.000	0.000	0.000
378	A	383	LEU	0	0.000	-0.003	22.849	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	384	LYS	1	0.837	0.930	26.983	0.349	0.349	0.000	0.000	0.000	0.000
380	A	385	GLY	0	-0.024	0.006	30.277	0.016	0.016	0.000	0.000	0.000	0.000
381	A	386	GLN	0	-0.045	-0.039	29.434	0.002	0.002	0.000	0.000	0.000	0.000
382	A	387	VAL	0	0.012	0.010	33.014	-0.004	-0.004	0.000	0.000	0.000	0.000
383	A	388	THR	0	-0.031	-0.033	33.613	0.014	0.014	0.000	0.000	0.000	0.000
384	A	389	ALA	0	-0.021	-0.004	34.739	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	390	VAL	0	-0.008	-0.009	30.123	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	391	ALA	0	-0.017	-0.010	32.541	0.013	0.013	0.000	0.000	0.000	0.000
387	A	392	THR	0	-0.026	-0.021	29.985	0.000	0.000	0.000	0.000	0.000	0.000
388	A	393	LYS	1	0.919	0.953	29.401	-0.046	-0.046	0.000	0.000	0.000	0.000
389	A	394	LEU	0	-0.024	0.007	28.220	0.017	0.017	0.000	0.000	0.000	0.000
390	A	395	ALA	0	0.019	0.013	31.913	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	396	ALA	0	0.024	0.012	34.880	-0.008	-0.008	0.000	0.000	0.000	0.000
392	A	397	GLY	0	0.002	0.005	36.778	0.010	0.010	0.000	0.000	0.000	0.000
393	A	398	SER	0	-0.039	-0.037	35.397	-0.010	-0.010	0.000	0.000	0.000	0.000
394	A	399	TYR	0	-0.068	-0.055	29.429	0.017	0.017	0.000	0.000	0.000	0.000
395	A	400	GLN	0	-0.022	-0.020	27.261	0.008	0.008	0.000	0.000	0.000	0.000
396	A	401	ASN	0	0.014	0.010	27.079	-0.014	-0.014	0.000	0.000	0.000	0.000
397	A	402	LEU	0	0.037	-0.010	21.446	-0.006	-0.006	0.000	0.000	0.000	0.000
398	A	403	LEU	0	-0.001	0.009	23.859	-0.022	-0.022	0.000	0.000	0.000	0.000
399	A	404	THR	0	-0.003	-0.018	25.817	-0.010	-0.010	0.000	0.000	0.000	0.000
400	A	405	ASP	-1	-0.830	-0.886	26.990	-0.193	-0.193	0.000	0.000	0.000	0.000
401	A	406	GLY	0	-0.008	0.007	29.572	0.016	0.016	0.000	0.000	0.000	0.000
402	A	407	PRO	0	-0.018	-0.009	31.887	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	408	THR	0	-0.022	-0.018	31.174	-0.018	-0.018	0.000	0.000	0.000	0.000
404	A	409	GLU	-1	-0.837	-0.899	33.724	-0.043	-0.043	0.000	0.000	0.000	0.000
405	A	410	VAL	0	-0.060	-0.017	32.594	-0.007	-0.007	0.000	0.000	0.000	0.000
406	A	411	VAL	0	0.012	-0.013	35.682	0.011	0.011	0.000	0.000	0.000	0.000
407	A	412	ASP	-1	-0.919	-0.959	38.687	-0.019	-0.019	0.000	0.000	0.000	0.000
408	A	413	GLY	0	-0.025	-0.005	35.594	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	414	LYS	1	0.846	0.910	34.844	0.063	0.063	0.000	0.000	0.000	0.000
410	A	415	LEU	0	0.039	0.043	30.225	0.006	0.006	0.000	0.000	0.000	0.000
411	A	416	THR	0	0.008	-0.001	34.143	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	417	VAL	0	-0.032	-0.008	29.809	-0.007	-0.007	0.000	0.000	0.000	0.000
413	A	418	ASP	-1	-0.889	-0.959	32.473	-0.166	-0.166	0.000	0.000	0.000	0.000
414	A	419	GLY	0	0.037	0.038	32.246	-0.007	-0.007	0.000	0.000	0.000	0.000
415	A	420	GLN	0	-0.091	-0.063	29.244	-0.035	-0.035	0.000	0.000	0.000	0.000
416	A	421	PRO	0	0.001	-0.002	24.523	0.021	0.021	0.000	0.000	0.000	0.000
417	A	422	VAL	0	-0.015	0.014	26.445	0.016	0.016	0.000	0.000	0.000	0.000
418	A	423	LEU	0	0.000	-0.005	21.048	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	424	ILE	0	0.027	0.020	24.288	0.017	0.017	0.000	0.000	0.000	0.000
420	A	425	LYS	1	0.848	0.913	19.884	-0.088	-0.088	0.000	0.000	0.000	0.000
421	A	426	TYR	0	-0.071	-0.043	23.388	0.019	0.019	0.000	0.000	0.000	0.000
422	A	427	VAL	0	-0.016	-0.050	23.723	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:GLN)