FMO DATABASE

FMODB ID: 7213K

Calculation Name: 1VL4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VL4

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WZI6

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	432
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7498128.056248
FMO2-HF: Nuclear repulsion	7328915.842284
FMO2-HF: Total energy	-169212.213964
FMO2-MP2: Total energy	-169703.11986

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.
-20.728	-11.466	8.054	-8.584	-8.731	-0.044

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 : 0.056 / q_NPA : 0.025

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	GLU	-1	-0.865	-0.949	3.874	-2.928	-1.123	-0.002	-0.802	-1.001	0.004
4	A	5	GLU	-1	-0.868	-0.919	1.989	-18.804	-14.073	7.864	-6.714	-5.882	-0.053
5	A	6	PHE	0	-0.062	-0.037	3.358	-0.114	0.916	0.017	-0.463	-0.584	0.002
6	A	7	LYS	1	0.954	0.972	5.213	-0.447	-0.373	-0.001	-0.005	-0.067	0.000
7	A	8	ASP	-1	-0.857	-0.913	7.030	-0.254	-0.254	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.840	0.908	6.955	1.504	1.504	0.000	0.000	0.000	0.000
9	A	10	LEU	0	0.027	0.007	9.220	0.187	0.187	0.000	0.000	0.000	0.000
10	A	11	PHE	0	0.038	0.010	11.159	0.083	0.083	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.069	-0.024	12.298	0.054	0.054	0.000	0.000	0.000	0.000
12	A	13	LEU	0	-0.064	-0.032	12.302	0.041	0.041	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.043	0.033	15.272	0.044	0.044	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.978	0.981	16.326	0.193	0.193	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.869	0.953	17.338	0.477	0.477	0.000	0.000	0.000	0.000
16	A	17	ASN	0	-0.056	-0.049	18.592	0.020	0.020	0.000	0.000	0.000	0.000
17	A	18	GLY	0	-0.027	0.011	21.534	0.019	0.019	0.000	0.000	0.000	0.000
18	A	19	VAL	0	-0.072	-0.028	19.244	0.015	0.015	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.822	-0.873	19.739	-0.023	-0.023	0.000	0.000	0.000	0.000
20	A	21	VAL	0	-0.054	-0.045	14.210	-0.028	-0.028	0.000	0.000	0.000	0.000
21	A	22	GLN	0	0.023	0.008	15.983	0.040	0.040	0.000	0.000	0.000	0.000
22	A	23	ILE	0	-0.036	-0.008	9.722	-0.068	-0.068	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.013	0.012	13.186	0.102	0.102	0.000	0.000	0.000	0.000
24	A	25	PHE	0	-0.032	-0.015	7.322	-0.116	-0.116	0.000	0.000	0.000	0.000
25	A	26	LEU	0	-0.008	-0.002	12.193	-0.044	-0.044	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.931	-0.969	9.870	2.106	2.106	0.000	0.000	0.000	0.000
27	A	28	THR	0	-0.023	-0.002	13.314	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.899	0.949	15.836	-0.496	-0.496	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.932	-0.974	17.951	0.329	0.329	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.017	0.003	21.543	-0.022	-0.022	0.000	0.000	0.000	0.000
31	A	32	SER	0	-0.038	-0.019	24.425	-0.011	-0.011	0.000	0.000	0.000	0.000
32	A	33	LEU	0	0.008	-0.011	27.728	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	34	ARG	1	0.846	0.926	30.937	-0.111	-0.111	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.018	0.004	34.313	-0.003	-0.003	0.000	0.000	0.000	0.000
35	A	36	ALA	0	0.038	0.016	37.662	0.000	0.000	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.021	-0.034	40.242	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	38	GLY	0	-0.008	0.005	42.008	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.897	-0.944	40.150	0.085	0.085	0.000	0.000	0.000	0.000
39	A	40	LEU	0	-0.088	-0.052	32.646	0.004	0.004	0.000	0.000	0.000	0.000
40	A	41	ASP	-1	-0.817	-0.904	35.992	0.106	0.106	0.000	0.000	0.000	0.000
41	A	42	GLN	0	0.004	-0.002	30.817	-0.015	-0.015	0.000	0.000	0.000	0.000
42	A	43	TYR	0	-0.028	-0.014	25.990	0.002	0.002	0.000	0.000	0.000	0.000
43	A	44	THR	0	-0.055	-0.025	23.088	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	45	ASP	-1	-0.858	-0.925	21.395	0.354	0.354	0.000	0.000	0.000	0.000
45	A	46	ALA	0	0.012	0.011	18.937	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.022	0.007	15.135	0.043	0.043	0.000	0.000	0.000	0.000
47	A	48	LYS	1	0.826	0.927	14.495	-0.399	-0.399	0.000	0.000	0.000	0.000
48	A	49	PHE	0	0.061	0.023	7.137	0.130	0.130	0.000	0.000	0.000	0.000
49	A	50	ASN	0	-0.067	-0.041	12.099	-0.182	-0.182	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.041	0.022	8.069	0.133	0.133	0.000	0.000	0.000	0.000
51	A	52	GLU	-1	-0.938	-0.982	11.404	0.038	0.038	0.000	0.000	0.000	0.000
52	A	53	ILE	0	0.012	0.003	10.306	0.044	0.044	0.000	0.000	0.000	0.000
53	A	54	LYS	1	0.948	0.976	14.039	-0.137	-0.137	0.000	0.000	0.000	0.000
54	A	55	VAL	0	0.032	0.004	16.965	0.008	0.008	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.033	-0.003	19.173	0.009	0.009	0.000	0.000	0.000	0.000
56	A	57	LYS	1	0.984	0.976	22.635	0.112	0.112	0.000	0.000	0.000	0.000
57	A	58	ASP	-1	-0.920	-0.957	25.302	-0.056	-0.056	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.015	0.006	27.758	0.002	0.002	0.000	0.000	0.000	0.000
59	A	60	LYS	1	0.837	0.982	27.166	0.057	0.057	0.000	0.000	0.000	0.000
60	A	61	THR	0	-0.009	-0.026	22.435	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	62	GLY	0	0.051	0.049	21.588	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	63	THR	0	-0.037	-0.035	18.181	0.012	0.012	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.035	0.025	12.932	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	65	ARG	1	0.905	0.959	14.530	-0.165	-0.165	0.000	0.000	0.000	0.000
65	A	66	THR	0	0.027	0.020	9.747	-0.034	-0.034	0.000	0.000	0.000	0.000
66	A	67	GLN	0	0.001	-0.011	11.497	0.162	0.162	0.000	0.000	0.000	0.000
67	A	68	VAL	0	0.026	0.007	7.513	0.099	0.099	0.000	0.000	0.000	0.000
68	A	69	LEU	0	-0.019	0.019	3.112	-1.595	-0.265	0.175	-0.535	-0.969	0.003
69	A	70	GLU	-1	-0.810	-0.909	4.024	-3.905	-3.613	0.001	-0.065	-0.228	0.000
70	A	71	ASN	0	-0.107	-0.068	6.505	0.564	0.564	0.000	0.000	0.000	0.000
71	A	72	PRO	0	0.077	0.037	6.573	0.306	0.306	0.000	0.000	0.000	0.000
72	A	73	GLU	-1	-0.920	-0.977	9.058	-0.488	-0.488	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.946	0.975	12.263	0.831	0.831	0.000	0.000	0.000	0.000
74	A	75	CYS	0	-0.007	0.003	10.160	0.136	0.136	0.000	0.000	0.000	0.000
75	A	76	PHE	0	0.017	0.005	12.794	0.102	0.102	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.920	-0.973	14.455	-0.330	-0.330	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.971	-0.969	16.204	-0.202	-0.202	0.000	0.000	0.000	0.000
78	A	79	ALA	0	-0.047	-0.027	16.425	0.048	0.048	0.000	0.000	0.000	0.000
79	A	80	LEU	0	-0.009	-0.007	18.194	0.045	0.045	0.000	0.000	0.000	0.000
80	A	81	SER	0	-0.002	0.010	20.396	0.036	0.036	0.000	0.000	0.000	0.000
81	A	82	ASN	0	0.006	-0.014	20.467	0.016	0.016	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.018	-0.003	22.706	0.021	0.021	0.000	0.000	0.000	0.000
83	A	84	GLN	0	-0.119	-0.049	24.860	0.022	0.022	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.045	0.008	25.641	0.006	0.006	0.000	0.000	0.000	0.000
85	A	86	LYS	1	0.876	0.931	28.325	0.039	0.039	0.000	0.000	0.000	0.000
86	A	87	ASP	-1	-0.825	-0.936	29.339	-0.033	-0.033	0.000	0.000	0.000	0.000
87	A	88	SER	0	-0.001	-0.016	32.032	0.009	0.009	0.000	0.000	0.000	0.000
88	A	89	GLU	-1	-0.858	-0.943	33.370	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.853	-0.938	31.517	0.011	0.011	0.000	0.000	0.000	0.000
90	A	91	LYS	1	0.749	0.865	30.720	0.004	0.004	0.000	0.000	0.000	0.000
91	A	92	GLU	-1	-0.980	-0.980	26.336	0.074	0.074	0.000	0.000	0.000	0.000
92	A	93	TYR	0	-0.045	-0.057	26.103	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	94	PHE	0	0.017	0.005	19.572	0.015	0.015	0.000	0.000	0.000	0.000
94	A	95	PHE	0	0.037	0.013	23.124	-0.021	-0.021	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.918	-0.955	22.207	0.122	0.122	0.000	0.000	0.000	0.000
96	A	97	GLY	0	-0.014	0.002	21.568	0.027	0.027	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.029	-0.021	22.281	-0.027	-0.027	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.910	0.963	24.684	-0.182	-0.182	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.920	-0.956	25.093	0.245	0.245	0.000	0.000	0.000	0.000
100	A	101	TYR	0	-0.068	-0.045	22.981	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.889	0.935	26.230	-0.219	-0.219	0.000	0.000	0.000	0.000
102	A	103	GLU	-1	-0.883	-0.939	24.662	0.446	0.446	0.000	0.000	0.000	0.000
103	A	104	MET	0	-0.073	-0.026	25.731	-0.032	-0.032	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.911	-0.944	25.328	0.380	0.380	0.000	0.000	0.000	0.000
105	A	106	THR	0	-0.073	-0.068	22.615	-0.031	-0.031	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.124	-0.127	19.722	0.019	0.019	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.004	-0.006	23.108	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.060	0.031	22.558	0.001	0.001	0.000	0.000	0.000	0.000
109	A	110	ARG	1	0.745	0.851	23.399	-0.295	-0.295	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.065	0.026	25.362	-0.018	-0.018	0.000	0.000	0.000	0.000
111	A	112	GLU	-1	-0.832	-0.860	18.866	0.653	0.653	0.000	0.000	0.000	0.000
112	A	113	LYS	1	0.865	0.941	23.250	-0.392	-0.392	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.021	0.028	25.507	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	115	SER	0	-0.019	-0.012	26.777	0.008	0.008	0.000	0.000	0.000	0.000
115	A	116	VAL	0	0.057	-0.002	27.302	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	117	LYS	1	0.891	0.938	29.023	-0.158	-0.158	0.000	0.000	0.000	0.000
117	A	118	GLU	-1	-0.830	-0.913	31.102	0.220	0.220	0.000	0.000	0.000	0.000
118	A	119	LYS	1	0.856	0.924	24.854	-0.336	-0.336	0.000	0.000	0.000	0.000
119	A	120	MET	0	-0.047	-0.025	31.755	-0.011	-0.011	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.869	-0.937	34.006	0.136	0.136	0.000	0.000	0.000	0.000
121	A	122	MET	0	-0.017	-0.002	33.705	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	123	ALA	0	0.032	0.023	34.937	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.971	0.967	36.897	-0.133	-0.133	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.923	0.984	39.620	-0.121	-0.121	0.000	0.000	0.000	0.000
125	A	126	ALA	0	0.030	0.016	39.573	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	127	HIS	0	-0.017	-0.002	41.120	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	128	GLU	-1	-0.887	-0.950	42.852	0.096	0.096	0.000	0.000	0.000	0.000
128	A	129	SER	0	-0.059	-0.036	44.847	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	130	ALA	0	-0.022	0.004	44.841	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	131	ALA	0	-0.024	-0.027	46.734	-0.004	-0.004	0.000	0.000	0.000	0.000
131	A	132	LYS	1	0.930	0.985	48.764	-0.082	-0.082	0.000	0.000	0.000	0.000
132	A	133	ASP	-1	-0.827	-0.902	51.252	0.067	0.067	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.882	-0.938	53.782	0.057	0.057	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.811	0.882	55.970	-0.069	-0.069	0.000	0.000	0.000	0.000
135	A	136	VAL	0	-0.021	-0.002	49.308	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.085	-0.039	51.748	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	MET	0	-0.021	-0.018	47.482	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	139	VAL	0	0.018	0.014	43.208	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	PRO	0	-0.005	0.013	43.339	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.052	-0.041	37.739	0.002	0.002	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.001	0.024	36.988	0.000	0.000	0.000	0.000	0.000	0.000
142	A	143	MET	0	-0.050	-0.027	32.420	0.004	0.004	0.000	0.000	0.000	0.000
143	A	144	TYR	0	0.010	-0.026	27.853	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	145	LYS	1	0.893	0.934	24.719	-0.282	-0.282	0.000	0.000	0.000	0.000
145	A	146	ASP	-1	-0.770	-0.807	24.406	0.344	0.344	0.000	0.000	0.000	0.000
146	A	147	MET	0	-0.022	-0.025	20.477	-0.016	-0.016	0.000	0.000	0.000	0.000
147	A	148	VAL	0	0.053	0.039	17.769	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	149	ILE	0	-0.045	-0.043	17.467	0.025	0.025	0.000	0.000	0.000	0.000
149	A	150	LYS	1	0.980	1.002	11.159	-1.884	-1.884	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.871	0.933	14.758	-0.476	-0.476	0.000	0.000	0.000	0.000
151	A	152	ILE	0	0.029	0.012	10.152	0.053	0.053	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.050	-0.019	14.039	-0.060	-0.060	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.018	-0.023	11.524	0.004	0.004	0.000	0.000	0.000	0.000
154	A	155	ASN	0	-0.018	-0.033	14.877	-0.064	-0.064	0.000	0.000	0.000	0.000
155	A	156	THR	0	-0.028	-0.043	15.830	0.020	0.020	0.000	0.000	0.000	0.000
156	A	157	LEU	0	-0.010	0.009	17.617	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	158	GLY	0	0.000	-0.004	18.576	0.005	0.005	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.025	0.011	18.382	0.044	0.044	0.000	0.000	0.000	0.000
159	A	160	ASP	-1	-0.919	-0.968	13.941	0.867	0.867	0.000	0.000	0.000	0.000
160	A	161	VAL	0	-0.013	0.031	16.284	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	162	GLU	-1	-0.875	-0.972	13.451	1.155	1.155	0.000	0.000	0.000	0.000
162	A	163	SER	0	-0.005	0.005	16.164	-0.095	-0.095	0.000	0.000	0.000	0.000
163	A	164	GLN	0	0.044	0.017	16.101	0.118	0.118	0.000	0.000	0.000	0.000
164	A	165	MET	0	-0.062	0.028	18.713	-0.060	-0.060	0.000	0.000	0.000	0.000
165	A	166	ASP	-1	-0.750	-0.891	21.142	0.500	0.500	0.000	0.000	0.000	0.000
166	A	167	GLY	0	0.008	-0.017	23.424	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	168	GLY	0	-0.009	-0.004	26.254	0.016	0.016	0.000	0.000	0.000	0.000
168	A	169	PHE	0	-0.016	-0.012	28.944	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	170	LEU	0	0.014	0.010	32.105	0.003	0.003	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.002	0.002	34.974	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.038	0.015	37.552	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	173	MET	0	-0.023	-0.010	40.753	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	174	ALA	0	0.000	0.000	43.389	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	175	ILE	0	0.015	-0.009	46.862	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.036	0.030	49.886	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	ARG	1	0.903	0.937	53.447	-0.058	-0.058	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.781	-0.875	56.616	0.054	0.054	0.000	0.000	0.000	0.000
178	A	179	ALA	0	-0.066	-0.031	58.788	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	180	ASN	0	-0.049	-0.019	56.625	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	181	PRO	0	-0.012	-0.019	52.975	0.002	0.002	0.000	0.000	0.000	0.000
181	A	182	ARG	1	0.806	0.912	53.177	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.002	-0.013	47.472	0.001	0.001	0.000	0.000	0.000	0.000
183	A	184	GLY	0	0.062	0.038	47.838	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	185	SER	0	-0.055	-0.038	42.325	0.002	0.002	0.000	0.000	0.000	0.000
185	A	186	TRP	0	0.075	0.038	41.955	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	187	TYR	0	0.041	0.010	36.602	0.006	0.006	0.000	0.000	0.000	0.000
187	A	188	GLU	-1	-0.881	-0.940	37.080	0.155	0.155	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.029	-0.012	31.477	0.007	0.007	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.008	-0.005	31.872	-0.009	-0.009	0.000	0.000	0.000	0.000
190	A	191	ARG	1	0.896	0.954	26.245	-0.332	-0.332	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.019	-0.039	28.118	0.034	0.034	0.000	0.000	0.000	0.000
192	A	193	PRO	0	0.028	0.002	29.003	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	194	GLU	-1	-0.817	-0.881	32.015	0.242	0.242	0.000	0.000	0.000	0.000
194	A	195	ASP	-1	-0.939	-0.974	34.064	0.209	0.209	0.000	0.000	0.000	0.000
195	A	196	LEU	0	-0.093	-0.023	32.348	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	197	ASN	0	0.033	0.014	36.495	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	198	PRO	0	-0.014	-0.030	37.678	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	199	GLU	-1	-0.939	-0.974	40.079	0.108	0.108	0.000	0.000	0.000	0.000
199	A	200	GLU	-1	-0.846	-0.936	43.248	0.109	0.109	0.000	0.000	0.000	0.000
200	A	201	ILE	0	-0.059	-0.017	38.035	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	202	GLY	0	-0.010	-0.014	42.397	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	203	LYS	1	0.932	0.974	44.175	-0.103	-0.103	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.971	0.990	43.934	-0.126	-0.126	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.019	0.010	44.054	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	206	ALA	0	-0.016	-0.012	46.137	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	207	GLU	-1	-0.926	-0.979	49.419	0.090	0.090	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.841	-0.893	47.015	0.091	0.091	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.004	0.009	49.737	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	210	ILE	0	-0.024	-0.035	51.429	-0.004	-0.004	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.033	0.037	53.223	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.017	0.021	51.914	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.044	-0.013	56.016	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	214	GLY	0	-0.038	-0.008	58.514	0.000	0.000	0.000	0.000	0.000	0.000
214	A	215	SER	0	-0.064	-0.047	57.754	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	LYS	1	0.910	0.959	60.220	-0.047	-0.047	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.001	0.003	60.095	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.006	-0.012	60.826	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	219	PRO	0	-0.032	-0.014	63.370	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	SER	0	0.022	0.024	62.489	0.001	0.001	0.000	0.000	0.000	0.000
220	A	221	GLY	0	-0.014	-0.011	62.369	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.841	0.937	61.281	-0.045	-0.045	0.000	0.000	0.000	0.000
222	A	223	TYR	0	-0.002	-0.030	60.375	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	224	PRO	0	0.044	0.041	59.661	0.001	0.001	0.000	0.000	0.000	0.000
224	A	225	VAL	0	-0.027	-0.016	53.816	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.028	0.020	53.010	0.002	0.002	0.000	0.000	0.000	0.000
226	A	227	MET	0	-0.045	-0.023	48.594	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.822	0.877	46.903	-0.096	-0.096	0.000	0.000	0.000	0.000
228	A	229	ASN	0	0.007	-0.017	44.391	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	230	THR	0	-0.033	-0.038	43.215	0.004	0.004	0.000	0.000	0.000	0.000
230	A	231	ALA	0	0.060	0.054	43.500	0.002	0.002	0.000	0.000	0.000	0.000
231	A	232	LEU	0	-0.017	-0.017	44.791	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	LEU	0	-0.069	-0.027	39.210	0.003	0.003	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.844	-0.909	40.109	0.126	0.126	0.000	0.000	0.000	0.000
234	A	235	LEU	0	0.004	-0.008	41.247	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	236	MET	0	-0.050	-0.032	40.320	-0.002	-0.002	0.000	0.000	0.000	0.000
236	A	237	GLU	-1	-0.916	-0.952	35.786	0.150	0.150	0.000	0.000	0.000	0.000
237	A	238	MET	0	-0.079	-0.011	38.914	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	PHE	0	0.036	-0.015	41.197	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	240	ILE	0	-0.009	-0.003	34.652	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.009	-0.008	37.087	0.000	0.000	0.000	0.000	0.000	0.000
241	A	242	MET	0	-0.013	0.023	38.076	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	243	ILE	0	0.047	0.037	37.653	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	244	SER	0	0.037	0.036	34.893	0.003	0.003	0.000	0.000	0.000	0.000
244	A	245	ALA	0	0.057	0.018	36.272	-0.009	-0.009	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.899	-0.943	32.309	0.081	0.081	0.000	0.000	0.000	0.000
246	A	247	ASN	0	-0.060	-0.052	36.329	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	248	VAL	0	-0.004	0.004	38.736	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	249	GLN	0	-0.138	-0.098	37.058	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	250	LYS	1	0.867	0.944	34.454	-0.069	-0.069	0.000	0.000	0.000	0.000
250	A	251	ASN	0	-0.057	-0.029	40.909	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	252	LEU	0	-0.015	-0.011	39.072	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	253	SER	0	0.017	-0.003	41.820	0.003	0.003	0.000	0.000	0.000	0.000
253	A	254	PRO	0	0.034	0.035	43.712	-0.004	-0.004	0.000	0.000	0.000	0.000
254	A	255	LEU	0	-0.025	-0.024	43.316	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	256	LYS	1	0.937	0.972	44.802	-0.051	-0.051	0.000	0.000	0.000	0.000
256	A	257	GLY	0	-0.044	-0.032	46.552	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.932	0.994	48.071	-0.063	-0.063	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.032	0.000	43.437	0.002	0.002	0.000	0.000	0.000	0.000
259	A	260	GLY	0	-0.030	-0.025	47.626	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	261	GLU	-1	-0.922	-0.963	50.078	0.054	0.054	0.000	0.000	0.000	0.000
261	A	262	GLN	0	-0.029	-0.036	51.025	0.006	0.006	0.000	0.000	0.000	0.000
262	A	263	VAL	0	-0.002	0.003	48.040	-0.003	-0.003	0.000	0.000	0.000	0.000
263	A	264	GLY	0	0.000	-0.006	50.749	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	ASN	0	-0.041	-0.027	51.602	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	266	PRO	0	-0.001	-0.011	52.532	0.003	0.003	0.000	0.000	0.000	0.000
266	A	267	ALA	0	-0.013	0.008	52.886	0.003	0.003	0.000	0.000	0.000	0.000
267	A	268	VAL	0	0.000	0.013	47.849	0.005	0.005	0.000	0.000	0.000	0.000
268	A	269	SER	0	0.026	0.012	45.934	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	270	ILE	0	-0.008	0.001	41.212	0.004	0.004	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.862	0.930	39.374	-0.148	-0.148	0.000	0.000	0.000	0.000
271	A	272	ASP	-1	-0.761	-0.850	33.822	0.191	0.191	0.000	0.000	0.000	0.000
272	A	273	LEU	0	0.030	-0.007	34.613	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.018	-0.011	29.688	0.006	0.006	0.000	0.000	0.000	0.000
274	A	275	TYR	0	0.048	-0.016	28.801	0.011	0.011	0.000	0.000	0.000	0.000
275	A	276	HIS	0	0.065	0.048	31.285	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	277	PRO	0	0.038	0.024	31.680	0.015	0.015	0.000	0.000	0.000	0.000
277	A	278	LYS	1	0.966	0.979	31.335	-0.171	-0.171	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.064	0.048	31.847	-0.007	-0.007	0.000	0.000	0.000	0.000
279	A	280	LEU	0	-0.024	0.000	27.278	0.019	0.019	0.000	0.000	0.000	0.000
280	A	281	SER	0	-0.017	-0.013	26.334	0.022	0.022	0.000	0.000	0.000	0.000
281	A	282	SER	0	-0.059	-0.041	26.884	-0.005	-0.005	0.000	0.000	0.000	0.000
282	A	283	THR	0	0.010	0.008	23.282	0.048	0.048	0.000	0.000	0.000	0.000
283	A	284	PRO	0	0.054	0.039	22.424	-0.039	-0.039	0.000	0.000	0.000	0.000
284	A	285	PHE	0	-0.013	-0.013	18.135	-0.020	-0.020	0.000	0.000	0.000	0.000
285	A	286	ASP	-1	-0.742	-0.859	23.642	0.265	0.265	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.857	-0.942	21.210	0.381	0.381	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.861	-0.933	20.979	0.153	0.153	0.000	0.000	0.000	0.000
288	A	289	GLY	0	-0.002	0.001	21.254	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	290	VAL	0	-0.043	-0.009	21.875	0.000	0.000	0.000	0.000	0.000	0.000
290	A	291	PRO	0	0.013	0.002	25.564	0.015	0.015	0.000	0.000	0.000	0.000
291	A	292	THR	0	-0.044	-0.021	26.706	-0.028	-0.028	0.000	0.000	0.000	0.000
292	A	293	THR	0	-0.011	-0.021	28.953	-0.005	-0.005	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.872	-0.929	32.590	0.175	0.175	0.000	0.000	0.000	0.000
294	A	295	LYS	1	0.771	0.888	33.598	-0.181	-0.181	0.000	0.000	0.000	0.000
295	A	296	PHE	0	0.034	0.002	38.795	0.005	0.005	0.000	0.000	0.000	0.000
296	A	297	VAL	0	-0.005	0.001	39.252	-0.002	-0.002	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.013	-0.009	41.986	-0.007	-0.007	0.000	0.000	0.000	0.000
298	A	299	GLU	-1	-0.919	-0.969	45.485	0.105	0.105	0.000	0.000	0.000	0.000
299	A	300	ASN	0	-0.017	-0.016	47.373	-0.003	-0.003	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.041	0.042	49.603	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	302	VAL	0	-0.046	-0.028	49.300	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	303	LEU	0	-0.007	0.011	43.649	0.006	0.006	0.000	0.000	0.000	0.000
303	A	304	LYS	1	0.883	0.950	43.599	-0.091	-0.091	0.000	0.000	0.000	0.000
304	A	305	THR	0	0.001	-0.025	39.095	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	306	PHE	0	-0.020	-0.004	39.057	0.000	0.000	0.000	0.000	0.000	0.000
306	A	307	LEU	0	-0.017	0.013	34.338	0.005	0.005	0.000	0.000	0.000	0.000
307	A	308	HIS	0	0.061	0.037	33.724	-0.009	-0.009	0.000	0.000	0.000	0.000
308	A	309	ASN	0	0.061	0.033	28.756	0.006	0.006	0.000	0.000	0.000	0.000
309	A	310	LEU	0	0.033	0.009	25.598	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	311	LYS	1	0.962	1.019	29.839	-0.058	-0.058	0.000	0.000	0.000	0.000
311	A	312	THR	0	-0.016	-0.044	31.677	-0.007	-0.007	0.000	0.000	0.000	0.000
312	A	313	ALA	0	0.039	0.032	33.103	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	314	ARG	1	0.920	0.974	31.719	-0.086	-0.086	0.000	0.000	0.000	0.000
314	A	315	LYS	1	0.883	0.946	34.926	-0.058	-0.058	0.000	0.000	0.000	0.000
315	A	316	GLU	-1	-0.935	-0.989	37.429	0.068	0.068	0.000	0.000	0.000	0.000
316	A	317	GLY	0	-0.014	0.014	38.577	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	318	VAL	0	-0.038	-0.007	36.704	0.000	0.000	0.000	0.000	0.000	0.000
318	A	319	GLU	-1	-0.915	-0.958	34.684	0.119	0.119	0.000	0.000	0.000	0.000
319	A	320	PRO	0	-0.010	-0.021	30.389	0.000	0.000	0.000	0.000	0.000	0.000
320	A	321	THR	0	0.004	-0.009	32.425	0.001	0.001	0.000	0.000	0.000	0.000
321	A	322	GLY	0	0.022	0.033	28.512	0.007	0.007	0.000	0.000	0.000	0.000
322	A	323	ASN	0	-0.046	-0.041	29.143	0.006	0.006	0.000	0.000	0.000	0.000
323	A	324	GLY	0	0.079	0.035	27.440	-0.012	-0.012	0.000	0.000	0.000	0.000
324	A	325	PHE	0	-0.040	-0.012	24.620	0.025	0.025	0.000	0.000	0.000	0.000
325	A	326	VAL	0	-0.026	-0.025	21.032	-0.029	-0.029	0.000	0.000	0.000	0.000
326	A	327	GLY	0	-0.041	-0.026	24.523	0.004	0.004	0.000	0.000	0.000	0.000
327	A	328	GLY	0	-0.005	-0.006	27.614	-0.016	-0.016	0.000	0.000	0.000	0.000
328	A	329	ILE	0	-0.057	-0.015	29.376	0.016	0.016	0.000	0.000	0.000	0.000
329	A	330	ARG	1	0.897	0.959	26.179	-0.252	-0.252	0.000	0.000	0.000	0.000
330	A	331	PRO	0	0.036	0.032	31.445	0.009	0.009	0.000	0.000	0.000	0.000
331	A	332	VAL	0	-0.080	-0.036	28.926	0.010	0.010	0.000	0.000	0.000	0.000
332	A	333	ASN	0	-0.053	-0.034	31.177	0.002	0.002	0.000	0.000	0.000	0.000
333	A	334	LEU	0	-0.004	-0.004	33.997	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	335	MET	0	0.004	-0.004	37.258	0.001	0.001	0.000	0.000	0.000	0.000
335	A	336	LEU	0	0.004	0.009	40.020	-0.004	-0.004	0.000	0.000	0.000	0.000
336	A	337	MET	0	-0.050	-0.037	42.186	0.005	0.005	0.000	0.000	0.000	0.000
337	A	338	PRO	0	-0.004	0.009	44.493	-0.004	-0.004	0.000	0.000	0.000	0.000
338	A	339	GLY	0	0.011	0.013	47.509	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	340	GLU	-1	-0.962	-1.004	50.555	0.090	0.090	0.000	0.000	0.000	0.000
340	A	341	LYS	1	0.882	0.967	53.211	-0.075	-0.075	0.000	0.000	0.000	0.000
341	A	342	SER	0	-0.001	-0.006	52.612	0.003	0.003	0.000	0.000	0.000	0.000
342	A	343	PHE	0	0.037	-0.004	51.607	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	344	GLU	-1	-0.864	-0.946	53.726	0.069	0.069	0.000	0.000	0.000	0.000
344	A	345	GLU	-1	-0.859	-0.924	56.596	0.078	0.078	0.000	0.000	0.000	0.000
345	A	346	LEU	0	-0.023	-0.010	52.858	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	347	LEU	0	-0.006	0.004	56.945	-0.002	-0.002	0.000	0.000	0.000	0.000
347	A	348	LYS	1	0.870	0.946	59.056	-0.065	-0.065	0.000	0.000	0.000	0.000
348	A	349	GLU	-1	-0.948	-0.981	59.749	0.063	0.063	0.000	0.000	0.000	0.000
349	A	350	MET	0	-0.070	-0.010	58.706	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	351	ASP	-1	-0.879	-0.930	61.460	0.050	0.050	0.000	0.000	0.000	0.000
351	A	352	ARG	1	0.904	0.927	64.043	-0.048	-0.048	0.000	0.000	0.000	0.000
352	A	353	GLY	0	-0.019	-0.008	61.303	0.000	0.000	0.000	0.000	0.000	0.000
353	A	354	VAL	0	0.007	0.008	56.247	0.000	0.000	0.000	0.000	0.000	0.000
354	A	355	VAL	0	-0.004	0.013	53.544	0.002	0.002	0.000	0.000	0.000	0.000
355	A	356	ILE	0	-0.035	-0.006	50.122	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	357	THR	0	0.010	-0.013	49.309	0.002	0.002	0.000	0.000	0.000	0.000
357	A	358	GLU	-1	-0.878	-0.922	44.856	0.111	0.111	0.000	0.000	0.000	0.000
358	A	359	VAL	0	0.006	0.001	44.736	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	360	GLU	-1	-0.889	-0.946	44.605	0.086	0.086	0.000	0.000	0.000	0.000
360	A	361	GLY	0	-0.028	-0.021	43.955	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	362	MET	0	0.040	0.017	41.206	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	363	HIS	0	-0.048	-0.017	37.318	0.002	0.002	0.000	0.000	0.000	0.000
363	A	364	ALA	0	-0.029	-0.023	41.240	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	365	GLY	0	0.034	0.024	44.525	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	366	ALA	0	0.029	0.006	43.276	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	367	ASN	0	0.006	0.019	43.698	0.003	0.003	0.000	0.000	0.000	0.000
367	A	368	SER	0	0.017	-0.010	41.262	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	369	ILE	0	-0.031	-0.015	42.367	0.000	0.000	0.000	0.000	0.000	0.000
369	A	370	SER	0	-0.011	-0.011	44.711	0.000	0.000	0.000	0.000	0.000	0.000
370	A	371	GLY	0	0.020	0.001	46.870	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	372	GLU	-1	-0.909	-0.938	47.829	0.056	0.056	0.000	0.000	0.000	0.000
372	A	373	PHE	0	0.017	0.003	47.729	0.003	0.003	0.000	0.000	0.000	0.000
373	A	374	SER	0	-0.036	-0.025	49.315	-0.003	-0.003	0.000	0.000	0.000	0.000
374	A	375	LEU	0	-0.017	0.003	46.127	0.001	0.001	0.000	0.000	0.000	0.000
375	A	376	PHE	0	0.018	0.017	49.257	-0.002	-0.002	0.000	0.000	0.000	0.000
376	A	377	ALA	0	0.010	0.003	49.308	0.004	0.004	0.000	0.000	0.000	0.000
377	A	378	LYS	1	0.949	0.990	48.510	-0.081	-0.081	0.000	0.000	0.000	0.000
378	A	379	GLY	0	0.070	0.005	51.896	0.003	0.003	0.000	0.000	0.000	0.000
379	A	380	TYR	0	-0.079	-0.074	52.979	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	381	TRP	0	0.013	0.012	57.648	0.000	0.000	0.000	0.000	0.000	0.000
381	A	382	VAL	0	-0.025	0.000	59.356	0.001	0.001	0.000	0.000	0.000	0.000
382	A	383	GLU	-1	-0.932	-0.988	62.250	0.046	0.046	0.000	0.000	0.000	0.000
383	A	384	ASN	0	-0.033	-0.003	65.870	0.000	0.000	0.000	0.000	0.000	0.000
384	A	385	GLY	0	-0.002	-0.003	63.102	0.000	0.000	0.000	0.000	0.000	0.000
385	A	386	GLU	-1	-0.962	-0.976	61.954	0.060	0.060	0.000	0.000	0.000	0.000
386	A	387	ILE	0	-0.031	-0.023	56.380	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	388	ALA	0	-0.011	0.005	60.809	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	389	HIS	0	-0.055	-0.050	61.317	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	390	GLY	0	0.062	0.040	57.881	0.001	0.001	0.000	0.000	0.000	0.000
390	A	391	VAL	0	-0.030	-0.028	57.223	-0.003	-0.003	0.000	0.000	0.000	0.000
391	A	392	GLU	-1	-0.821	-0.912	56.613	0.053	0.053	0.000	0.000	0.000	0.000
392	A	393	ASP	-1	-0.954	-0.947	55.927	0.050	0.050	0.000	0.000	0.000	0.000
393	A	394	ILE	0	-0.006	0.003	54.779	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	395	THR	0	-0.021	-0.014	53.215	0.002	0.002	0.000	0.000	0.000	0.000
395	A	396	ILE	0	-0.013	0.009	50.146	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	397	SER	0	-0.044	-0.029	52.596	0.000	0.000	0.000	0.000	0.000	0.000
397	A	398	GLY	0	0.028	0.011	52.915	-0.001	-0.001	0.000	0.000	0.000	0.000
398	A	399	ASN	0	0.004	-0.002	50.709	0.004	0.004	0.000	0.000	0.000	0.000
399	A	400	PHE	0	0.055	-0.005	44.961	0.001	0.001	0.000	0.000	0.000	0.000
400	A	401	LEU	0	-0.013	-0.018	46.911	0.002	0.002	0.000	0.000	0.000	0.000
401	A	402	ASP	-1	-0.878	-0.940	50.207	0.057	0.057	0.000	0.000	0.000	0.000
402	A	403	LEU	0	-0.030	-0.017	49.176	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	404	LEU	0	0.016	0.003	46.531	0.001	0.001	0.000	0.000	0.000	0.000
404	A	405	ARG	1	0.877	0.952	50.940	-0.061	-0.061	0.000	0.000	0.000	0.000
405	A	406	LYS	1	0.845	0.925	54.340	-0.060	-0.060	0.000	0.000	0.000	0.000
406	A	407	ILE	0	-0.015	0.020	49.734	0.000	0.000	0.000	0.000	0.000	0.000
407	A	408	VAL	0	0.004	0.004	54.004	0.000	0.000	0.000	0.000	0.000	0.000
408	A	409	LEU	0	-0.011	-0.008	55.345	0.000	0.000	0.000	0.000	0.000	0.000
409	A	410	VAL	0	-0.032	0.000	48.879	0.001	0.001	0.000	0.000	0.000	0.000
410	A	411	GLY	0	0.035	0.026	50.731	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	412	ASN	0	0.010	-0.011	48.435	0.005	0.005	0.000	0.000	0.000	0.000
412	A	413	ASP	-1	-0.768	-0.845	47.259	0.109	0.109	0.000	0.000	0.000	0.000
413	A	414	VAL	0	-0.030	-0.003	41.281	0.001	0.001	0.000	0.000	0.000	0.000
414	A	415	LYS	1	0.867	0.950	39.707	-0.143	-0.143	0.000	0.000	0.000	0.000
415	A	416	VAL	0	-0.001	-0.010	34.809	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	417	SER	0	0.057	0.026	36.135	0.002	0.002	0.000	0.000	0.000	0.000
417	A	418	GLN	0	-0.032	-0.029	31.199	0.014	0.014	0.000	0.000	0.000	0.000
418	A	419	HIS	1	0.938	0.957	28.856	-0.198	-0.198	0.000	0.000	0.000	0.000
419	A	420	THR	0	-0.007	0.016	33.478	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	421	ILE	0	-0.003	-0.015	35.528	0.007	0.007	0.000	0.000	0.000	0.000
421	A	422	ALA	0	0.041	0.005	39.198	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	423	PRO	0	-0.027	0.019	42.963	0.003	0.003	0.000	0.000	0.000	0.000
423	A	424	SER	0	-0.004	-0.054	46.257	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	425	VAL	0	-0.027	-0.012	48.891	0.000	0.000	0.000	0.000	0.000	0.000
425	A	426	LEU	0	0.029	0.013	51.504	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	427	VAL	0	-0.027	-0.020	52.739	0.000	0.000	0.000	0.000	0.000	0.000
427	A	428	GLU	-1	-0.887	-0.963	55.610	0.055	0.055	0.000	0.000	0.000	0.000
428	A	429	VAL	0	-0.034	-0.027	58.429	-0.002	-0.002	0.000	0.000	0.000	0.000
429	A	430	LEU	0	-0.017	-0.008	52.955	0.001	0.001	0.000	0.000	0.000	0.000
430	A	431	ASP	-1	-0.888	-0.936	57.329	0.048	0.048	0.000	0.000	0.000	0.000
431	A	432	VAL	0	0.040	0.020	56.806	0.002	0.002	0.000	0.000	0.000	0.000
432	A	433	ALA	0	0.023	0.000	57.825	-0.002	-0.002	0.000	0.000	0.000	0.000

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