FMO DATABASE

FMODB ID: VRJN1

Calculation Name: 1LRZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1LRZ

Chain ID: A

ChEMBL ID:

UniProt ID: P0A0A5

Base Structure: X-ray

Registration Date: 2023-06-19

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	400
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6999637.92851
FMO2-HF: Nuclear repulsion	6837198.643512
FMO2-HF: Total energy	-162439.284998
FMO2-MP2: Total energy	-162920.0787

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:1:MET)

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

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.
-16.483	-8.53	15.593	-7.828	-15.715	-0.029

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.039 / q_NPA : 0.033

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	3	PHE	0	0.037	0.017	3.882	-0.315	1.938	-0.019	-1.162	-1.072	0.005
4	A	4	THR	0	-0.082	-0.065	6.169	-0.335	-0.335	0.000	0.000	0.000	0.000
5	A	5	ASN	0	-0.002	-0.005	9.271	0.258	0.258	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.009	0.010	9.125	-0.072	-0.072	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.018	-0.043	12.983	0.011	0.011	0.000	0.000	0.000	0.000
8	A	8	ALA	0	0.062	0.011	15.901	0.052	0.052	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.957	0.985	18.066	-0.135	-0.135	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.785	-0.852	12.433	0.081	0.081	0.000	0.000	0.000	0.000
11	A	11	PHE	0	-0.008	0.002	14.040	0.081	0.081	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.045	0.020	14.987	0.054	0.054	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.007	0.009	16.130	0.025	0.025	0.000	0.000	0.000	0.000
14	A	14	PHE	0	-0.009	0.002	10.101	0.024	0.024	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.020	-0.019	14.357	0.048	0.048	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.786	-0.862	16.316	0.321	0.321	0.000	0.000	0.000	0.000
17	A	17	SER	0	-0.111	-0.058	15.128	0.022	0.022	0.000	0.000	0.000	0.000
18	A	18	MET	0	-0.012	0.006	12.051	0.101	0.101	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.020	0.007	15.615	-0.083	-0.083	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.010	-0.027	17.005	0.029	0.029	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.009	0.004	17.494	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	22	HIS	0	0.022	0.017	18.869	-0.042	-0.042	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.065	0.021	21.401	0.004	0.004	0.000	0.000	0.000	0.000
24	A	24	THR	0	-0.038	-0.021	21.869	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	GLN	0	-0.031	-0.016	16.624	0.014	0.014	0.000	0.000	0.000	0.000
26	A	26	THR	0	0.052	0.021	18.904	0.026	0.026	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.001	-0.012	20.435	-0.024	-0.024	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.087	0.050	22.370	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	29	HIS	0	0.022	0.009	22.693	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	30	TYR	0	0.004	-0.005	20.694	-0.016	-0.016	0.000	0.000	0.000	0.000
31	A	31	GLU	-1	-0.843	-0.910	23.117	0.070	0.070	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.021	0.008	26.419	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.839	0.917	24.825	-0.063	-0.063	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.016	0.002	23.762	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.027	-0.003	27.444	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.827	-0.900	30.125	0.050	0.050	0.000	0.000	0.000	0.000
37	A	37	GLY	0	-0.008	0.003	30.543	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.010	-0.008	26.319	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.765	-0.841	22.732	-0.133	-0.133	0.000	0.000	0.000	0.000
40	A	40	THR	0	-0.009	-0.027	21.193	0.015	0.015	0.000	0.000	0.000	0.000
41	A	41	HIS	0	-0.045	-0.023	17.042	-0.047	-0.047	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.019	0.017	15.513	0.047	0.047	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.001	0.013	11.501	-0.070	-0.070	0.000	0.000	0.000	0.000
44	A	44	GLY	0	0.050	0.011	8.998	0.172	0.172	0.000	0.000	0.000	0.000
45	A	45	ILE	0	-0.066	-0.020	2.209	-1.318	-0.957	1.797	-0.513	-1.645	-0.001
46	A	46	LYS	1	0.874	0.945	4.431	0.302	0.592	-0.001	-0.069	-0.220	0.000
47	A	47	ASN	0	0.033	-0.013	2.347	-5.362	-3.760	6.002	-4.431	-3.173	-0.018
48	A	48	ASN	0	0.011	-0.016	2.778	-6.999	-6.402	1.342	0.046	-1.984	-0.006
49	A	49	ASN	0	-0.044	-0.016	3.845	-1.148	-1.063	0.009	-0.028	-0.065	0.000
50	A	50	ASN	0	-0.102	-0.054	5.583	-0.662	-0.662	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.781	-0.857	7.101	1.675	1.675	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.039	-0.023	6.322	0.432	0.432	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.000	-0.004	2.382	-0.476	0.224	0.516	-0.197	-1.020	-0.002
54	A	54	ALA	0	0.005	-0.001	6.588	0.104	0.104	0.000	0.000	0.000	0.000
55	A	55	ALA	0	0.003	0.003	7.941	-0.247	-0.247	0.000	0.000	0.000	0.000
56	A	56	CYS	0	-0.079	-0.024	10.986	0.038	0.038	0.000	0.000	0.000	0.000
57	A	57	LEU	0	-0.023	0.020	13.906	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.026	-0.011	15.044	0.006	0.006	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.011	0.013	18.779	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.023	-0.016	22.102	0.000	0.000	0.000	0.000	0.000	0.000
61	A	61	VAL	0	0.030	0.015	23.970	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.007	0.009	27.473	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	63	VAL	0	0.008	0.001	28.034	0.011	0.011	0.000	0.000	0.000	0.000
64	A	64	MET	0	-0.006	0.000	30.550	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.933	0.972	32.649	0.054	0.054	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.016	-0.005	30.205	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	PHE	0	0.001	-0.002	26.091	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.823	0.899	22.810	0.166	0.166	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.001	0.004	24.534	-0.014	-0.014	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.021	-0.019	18.938	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.004	-0.012	21.728	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.012	-0.016	17.104	-0.022	-0.022	0.000	0.000	0.000	0.000
73	A	73	ASN	0	0.016	0.006	18.668	0.034	0.034	0.000	0.000	0.000	0.000
74	A	74	ARG	1	0.865	0.950	20.595	-0.176	-0.176	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.021	0.031	16.413	0.047	0.047	0.000	0.000	0.000	0.000
76	A	76	PRO	0	-0.044	-0.037	11.713	-0.075	-0.075	0.000	0.000	0.000	0.000
77	A	77	VAL	0	0.032	0.026	13.277	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	78	ILE	0	-0.030	-0.033	7.491	0.080	0.080	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.812	-0.909	8.874	1.611	1.611	0.000	0.000	0.000	0.000
80	A	80	TYR	0	-0.023	-0.053	9.724	0.188	0.188	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.867	-0.914	12.331	0.642	0.642	0.000	0.000	0.000	0.000
82	A	82	ASN	0	0.002	0.018	5.745	-0.286	-0.223	-0.001	-0.003	-0.058	0.000
83	A	83	GLN	0	0.101	0.029	8.066	0.174	0.174	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.949	-0.951	4.612	0.025	0.075	-0.001	-0.006	-0.043	0.000
85	A	85	LEU	0	-0.011	-0.014	3.030	-0.460	-0.550	2.542	-0.406	-2.046	0.000
86	A	86	VAL	0	0.015	0.009	4.750	-0.645	-0.625	0.000	0.034	-0.053	0.000
87	A	87	HIS	0	0.024	0.009	6.864	-0.205	-0.205	0.000	0.000	0.000	0.000
88	A	88	PHE	0	-0.004	-0.014	2.375	-4.423	-2.456	3.408	-1.090	-4.285	-0.007
89	A	89	PHE	0	0.032	0.008	5.282	-0.621	-0.566	-0.001	-0.003	-0.051	0.000
90	A	90	PHE	0	0.081	0.030	7.606	-0.366	-0.366	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.039	0.001	7.607	-0.010	-0.010	0.000	0.000	0.000	0.000
92	A	92	GLU	-1	-0.816	-0.894	6.041	-1.695	-1.695	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.030	0.030	9.028	-0.017	-0.017	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.003	-0.015	11.781	0.013	0.013	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.744	0.860	8.683	1.340	1.340	0.000	0.000	0.000	0.000
96	A	96	TYR	0	-0.065	-0.037	12.272	-0.016	-0.016	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.059	0.017	14.170	0.025	0.025	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.945	0.976	16.785	0.355	0.355	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.902	0.955	13.012	0.839	0.839	0.000	0.000	0.000	0.000
100	A	100	HIS	0	-0.011	0.016	17.509	0.037	0.037	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.904	0.955	20.854	0.214	0.214	0.000	0.000	0.000	0.000
102	A	102	CYS	0	-0.015	0.016	20.034	0.032	0.032	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.022	-0.005	22.491	-0.015	-0.015	0.000	0.000	0.000	0.000
104	A	104	TYR	0	0.010	-0.033	22.716	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	105	LEU	0	-0.007	0.002	15.974	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.042	-0.011	20.507	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	107	ILE	0	-0.011	-0.016	16.507	0.003	0.003	0.000	0.000	0.000	0.000
108	A	108	ASP	-1	-0.736	-0.847	19.937	0.166	0.166	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.022	0.034	16.801	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.080	-0.074	18.804	-0.022	-0.022	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.026	-0.002	16.193	0.022	0.022	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.013	0.001	19.313	-0.046	-0.046	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.025	-0.017	21.320	0.020	0.020	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.036	-0.033	23.827	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	115	TYR	0	0.012	0.026	24.858	0.018	0.018	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.010	-0.007	29.685	-0.011	-0.011	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.015	-0.001	33.377	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	HIS	0	-0.018	-0.040	36.258	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.844	-0.893	38.647	0.101	0.101	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.009	-0.007	37.432	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.916	-0.935	36.992	0.112	0.112	0.000	0.000	0.000	0.000
122	A	122	ILE	0	-0.013	-0.019	31.256	0.007	0.007	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.013	-0.011	32.942	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.005	0.000	29.756	0.004	0.004	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.049	-0.041	24.537	0.015	0.015	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.001	-0.007	22.162	0.007	0.007	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.027	0.030	21.035	0.037	0.037	0.000	0.000	0.000	0.000
128	A	128	ASN	0	-0.022	-0.035	17.775	0.065	0.065	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.820	-0.896	18.979	0.223	0.223	0.000	0.000	0.000	0.000
130	A	130	TRP	0	0.025	0.013	12.814	-0.027	-0.027	0.000	0.000	0.000	0.000
131	A	131	PHE	0	-0.001	-0.007	13.730	-0.018	-0.018	0.000	0.000	0.000	0.000
132	A	132	PHE	0	-0.005	-0.001	16.796	-0.028	-0.028	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.857	-0.920	18.276	0.072	0.072	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.781	0.895	9.870	-0.404	-0.404	0.000	0.000	0.000	0.000
135	A	135	MET	0	-0.029	-0.009	13.315	-0.060	-0.060	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.003	0.007	16.635	-0.058	-0.058	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.045	-0.044	15.585	-0.061	-0.061	0.000	0.000	0.000	0.000
138	A	138	LEU	0	-0.041	-0.001	10.980	-0.069	-0.069	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.032	-0.011	15.181	-0.036	-0.036	0.000	0.000	0.000	0.000
140	A	140	PHE	0	-0.036	-0.040	13.990	-0.007	-0.007	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.749	-0.862	19.113	-0.037	-0.037	0.000	0.000	0.000	0.000
142	A	142	HIS	0	-0.027	-0.017	22.822	-0.010	-0.010	0.000	0.000	0.000	0.000
143	A	143	THR	0	-0.016	-0.021	23.962	-0.010	-0.010	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.057	0.038	26.769	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	145	PHE	0	-0.016	-0.009	25.591	0.006	0.006	0.000	0.000	0.000	0.000
146	A	146	HIS	0	-0.079	-0.045	27.728	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.921	0.950	31.672	-0.096	-0.096	0.000	0.000	0.000	0.000
148	A	148	GLY	0	-0.020	-0.006	34.421	-0.009	-0.009	0.000	0.000	0.000	0.000
149	A	149	PHE	0	-0.051	-0.025	34.579	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	ASP	-1	-0.794	-0.879	32.552	0.050	0.050	0.000	0.000	0.000	0.000
151	A	151	PRO	0	-0.049	-0.029	33.846	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.052	-0.020	29.141	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.045	-0.020	27.635	0.009	0.009	0.000	0.000	0.000	0.000
154	A	154	GLN	0	-0.016	-0.001	25.929	0.009	0.009	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.022	-0.007	27.840	0.011	0.011	0.000	0.000	0.000	0.000
156	A	156	ARG	1	0.772	0.872	26.852	-0.131	-0.131	0.000	0.000	0.000	0.000
157	A	157	TYR	0	-0.005	-0.013	28.175	0.009	0.009	0.000	0.000	0.000	0.000
158	A	158	HIS	0	0.018	0.019	26.312	0.004	0.004	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.053	0.036	30.694	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.045	-0.031	28.282	0.001	0.001	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.005	0.004	31.528	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.794	-0.900	30.011	0.269	0.269	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.036	-0.023	30.889	-0.016	-0.016	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.793	0.899	27.126	-0.309	-0.309	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.881	-0.935	30.580	0.268	0.268	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.742	0.886	32.326	-0.247	-0.247	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.002	-0.024	36.348	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.088	0.025	39.120	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.884	-0.971	40.633	0.116	0.116	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.808	-0.873	39.791	0.149	0.149	0.000	0.000	0.000	0.000
171	A	171	ILE	0	0.032	0.029	36.596	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	172	ILE	0	-0.016	-0.017	40.541	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.808	0.897	42.389	-0.146	-0.146	0.000	0.000	0.000	0.000
174	A	174	ASN	0	0.034	0.014	39.176	-0.011	-0.011	0.000	0.000	0.000	0.000
175	A	175	MET	0	-0.036	0.037	41.976	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.735	-0.844	43.871	0.095	0.095	0.000	0.000	0.000	0.000
177	A	177	GLY	0	0.016	-0.012	46.503	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.020	-0.010	49.058	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	ARG	1	0.909	0.952	43.989	-0.100	-0.100	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.840	0.937	46.556	-0.110	-0.110	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.920	0.961	47.951	-0.072	-0.072	0.000	0.000	0.000	0.000
182	A	182	ASN	0	-0.041	-0.033	48.925	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.066	0.029	44.835	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.905	0.942	47.754	-0.087	-0.087	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.792	0.910	50.774	-0.074	-0.074	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.013	-0.001	47.399	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.868	0.961	46.174	-0.110	-0.110	0.000	0.000	0.000	0.000
188	A	188	LYS	1	0.838	0.921	50.372	-0.067	-0.067	0.000	0.000	0.000	0.000
189	A	189	ASN	0	-0.033	-0.032	53.259	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.047	0.027	54.652	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.042	-0.008	49.628	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.765	0.867	49.749	-0.064	-0.064	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.004	-0.016	43.428	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.738	0.828	44.835	-0.066	-0.066	0.000	0.000	0.000	0.000
195	A	195	PHE	0	-0.003	-0.020	38.777	0.002	0.002	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.042	-0.007	42.003	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	SER	0	0.023	0.015	40.976	0.006	0.006	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.955	-0.994	40.206	0.049	0.049	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.823	-0.924	41.846	0.058	0.058	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.822	-0.891	44.716	0.063	0.063	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.007	0.012	39.810	0.002	0.002	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.000	-0.024	43.396	0.001	0.001	0.000	0.000	0.000	0.000
203	A	203	ILE	0	0.037	0.031	46.407	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	204	PHE	0	0.022	0.010	39.497	0.001	0.001	0.000	0.000	0.000	0.000
205	A	205	ARG	1	0.839	0.905	41.434	-0.056	-0.056	0.000	0.000	0.000	0.000
206	A	206	SER	0	-0.032	-0.013	44.631	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.040	-0.017	45.365	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	208	MET	0	-0.109	-0.025	40.356	0.001	0.001	0.000	0.000	0.000	0.000
209	A	221	ASP	-1	-0.768	-0.868	38.090	0.034	0.034	0.000	0.000	0.000	0.000
210	A	222	ASP	-1	-0.847	-0.933	38.837	0.051	0.051	0.000	0.000	0.000	0.000
211	A	223	LYS	1	0.881	0.907	38.156	-0.026	-0.026	0.000	0.000	0.000	0.000
212	A	224	PHE	0	0.002	0.014	31.458	0.002	0.002	0.000	0.000	0.000	0.000
213	A	225	TYR	0	0.054	0.017	34.699	0.006	0.006	0.000	0.000	0.000	0.000
214	A	226	TYR	0	0.035	0.037	36.251	0.004	0.004	0.000	0.000	0.000	0.000
215	A	227	ASN	0	-0.019	-0.025	32.896	0.001	0.001	0.000	0.000	0.000	0.000
216	A	228	ARG	1	0.771	0.883	30.213	-0.075	-0.075	0.000	0.000	0.000	0.000
217	A	229	LEU	0	0.059	0.023	32.170	0.008	0.008	0.000	0.000	0.000	0.000
218	A	230	LYS	1	0.884	0.958	33.894	-0.035	-0.035	0.000	0.000	0.000	0.000
219	A	231	TYR	0	-0.043	-0.032	29.096	-0.005	-0.005	0.000	0.000	0.000	0.000
220	A	232	TYR	0	-0.050	-0.048	26.807	0.008	0.008	0.000	0.000	0.000	0.000
221	A	233	LYS	1	0.790	0.894	28.182	-0.085	-0.085	0.000	0.000	0.000	0.000
222	A	234	ASP	-1	-0.858	-0.922	29.108	0.162	0.162	0.000	0.000	0.000	0.000
223	A	235	ARG	1	0.751	0.843	22.552	-0.249	-0.249	0.000	0.000	0.000	0.000
224	A	236	VAL	0	-0.047	-0.034	29.446	0.005	0.005	0.000	0.000	0.000	0.000
225	A	237	LEU	0	0.005	0.023	32.481	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	238	VAL	0	0.001	-0.003	35.986	0.001	0.001	0.000	0.000	0.000	0.000
227	A	239	PRO	0	-0.016	0.013	38.389	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	240	LEU	0	0.022	0.003	41.369	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	241	ALA	0	-0.004	0.001	45.041	0.001	0.001	0.000	0.000	0.000	0.000
230	A	242	TYR	0	-0.003	-0.020	47.494	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	243	ILE	0	0.030	0.012	50.971	0.002	0.002	0.000	0.000	0.000	0.000
232	A	244	ASN	0	0.024	0.024	54.515	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	245	PHE	0	0.029	-0.003	56.358	0.001	0.001	0.000	0.000	0.000	0.000
234	A	246	ASP	-1	-0.838	-0.912	59.991	0.044	0.044	0.000	0.000	0.000	0.000
235	A	247	GLU	-1	-0.909	-0.934	55.167	0.063	0.063	0.000	0.000	0.000	0.000
236	A	248	TYR	0	0.018	0.013	58.259	0.001	0.001	0.000	0.000	0.000	0.000
237	A	249	ILE	0	0.014	-0.001	59.828	0.000	0.000	0.000	0.000	0.000	0.000
238	A	250	LYS	1	0.825	0.912	60.931	-0.056	-0.056	0.000	0.000	0.000	0.000
239	A	251	GLU	-1	-0.833	-0.906	57.437	0.063	0.063	0.000	0.000	0.000	0.000
240	A	252	LEU	0	-0.021	-0.011	61.550	0.000	0.000	0.000	0.000	0.000	0.000
241	A	253	ASN	0	-0.007	-0.017	64.025	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	254	GLU	-1	-0.804	-0.876	62.716	0.054	0.054	0.000	0.000	0.000	0.000
243	A	255	GLU	-1	-0.891	-0.948	61.648	0.059	0.059	0.000	0.000	0.000	0.000
244	A	256	ARG	1	0.763	0.867	65.579	-0.043	-0.043	0.000	0.000	0.000	0.000
245	A	257	ASP	-1	-0.805	-0.911	69.099	0.042	0.042	0.000	0.000	0.000	0.000
246	A	258	ILE	0	-0.082	-0.035	65.291	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	259	LEU	0	-0.007	-0.007	67.510	0.000	0.000	0.000	0.000	0.000	0.000
248	A	260	ASN	0	0.018	0.011	70.831	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	261	LYS	1	0.924	0.971	72.313	-0.046	-0.046	0.000	0.000	0.000	0.000
250	A	262	ASP	-1	-0.832	-0.917	71.490	0.048	0.048	0.000	0.000	0.000	0.000
251	A	263	LEU	0	0.046	0.021	73.650	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	264	ASN	0	-0.024	-0.032	76.097	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	265	LYS	1	0.810	0.909	72.007	-0.048	-0.048	0.000	0.000	0.000	0.000
254	A	266	ALA	0	-0.001	0.002	76.686	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	267	LEU	0	0.030	0.010	78.687	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	268	LYS	1	1.013	1.014	81.607	-0.037	-0.037	0.000	0.000	0.000	0.000
257	A	269	ASP	-1	-0.869	-0.918	80.525	0.039	0.039	0.000	0.000	0.000	0.000
258	A	270	ILE	0	-0.059	-0.017	81.060	0.000	0.000	0.000	0.000	0.000	0.000
259	A	271	GLU	-1	-0.904	-0.959	84.492	0.032	0.032	0.000	0.000	0.000	0.000
260	A	272	LYS	1	0.843	0.912	82.395	-0.038	-0.038	0.000	0.000	0.000	0.000
261	A	273	ARG	1	0.819	0.896	81.799	-0.038	-0.038	0.000	0.000	0.000	0.000
262	A	274	PRO	0	0.077	0.055	86.013	0.001	0.001	0.000	0.000	0.000	0.000
263	A	275	GLU	-1	-0.904	-0.938	87.172	0.033	0.033	0.000	0.000	0.000	0.000
264	A	276	ASN	0	-0.008	-0.013	81.343	0.002	0.002	0.000	0.000	0.000	0.000
265	A	277	LYS	1	0.975	0.975	79.927	-0.038	-0.038	0.000	0.000	0.000	0.000
266	A	278	LYS	1	0.959	0.982	74.305	-0.046	-0.046	0.000	0.000	0.000	0.000
267	A	279	ALA	0	0.033	0.016	77.505	0.001	0.001	0.000	0.000	0.000	0.000
268	A	280	HIS	0	0.001	0.001	78.921	0.001	0.001	0.000	0.000	0.000	0.000
269	A	281	ASN	0	0.033	0.014	75.735	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	282	LYS	1	0.857	0.942	70.922	-0.048	-0.048	0.000	0.000	0.000	0.000
271	A	283	ARG	1	0.854	0.893	74.779	-0.036	-0.036	0.000	0.000	0.000	0.000
272	A	284	ASP	-1	-0.840	-0.894	76.273	0.039	0.039	0.000	0.000	0.000	0.000
273	A	285	ASN	0	-0.035	-0.032	69.289	0.000	0.000	0.000	0.000	0.000	0.000
274	A	286	LEU	0	-0.027	-0.017	70.722	0.001	0.001	0.000	0.000	0.000	0.000
275	A	287	GLN	0	-0.037	-0.017	72.542	0.000	0.000	0.000	0.000	0.000	0.000
276	A	288	GLN	0	0.034	0.024	70.159	0.001	0.001	0.000	0.000	0.000	0.000
277	A	289	GLN	0	-0.045	-0.028	66.745	0.001	0.001	0.000	0.000	0.000	0.000
278	A	290	LEU	0	0.000	0.004	68.791	0.001	0.001	0.000	0.000	0.000	0.000
279	A	291	ASP	-1	-0.792	-0.882	71.051	0.040	0.040	0.000	0.000	0.000	0.000
280	A	292	ALA	0	0.001	-0.006	66.532	0.000	0.000	0.000	0.000	0.000	0.000
281	A	293	ASN	0	-0.071	-0.042	65.438	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	294	GLU	-1	-0.808	-0.891	67.351	0.040	0.040	0.000	0.000	0.000	0.000
283	A	295	GLN	0	0.029	0.011	67.944	0.001	0.001	0.000	0.000	0.000	0.000
284	A	296	LYS	1	0.838	0.932	61.254	-0.057	-0.057	0.000	0.000	0.000	0.000
285	A	297	ILE	0	-0.010	-0.003	64.301	0.000	0.000	0.000	0.000	0.000	0.000
286	A	298	GLU	-1	-0.955	-0.974	66.422	0.038	0.038	0.000	0.000	0.000	0.000
287	A	299	GLU	-1	-0.869	-0.937	61.364	0.050	0.050	0.000	0.000	0.000	0.000
288	A	300	GLY	0	0.007	-0.006	62.209	0.000	0.000	0.000	0.000	0.000	0.000
289	A	301	LYS	1	0.954	0.979	63.238	-0.040	-0.040	0.000	0.000	0.000	0.000
290	A	302	ARG	1	0.851	0.902	63.101	-0.042	-0.042	0.000	0.000	0.000	0.000
291	A	303	LEU	0	-0.058	-0.028	59.423	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	304	GLN	0	-0.059	-0.041	61.778	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	305	GLU	-1	-0.982	-0.993	62.805	0.034	0.034	0.000	0.000	0.000	0.000
294	A	306	GLU	-1	-0.846	-0.878	62.405	0.040	0.040	0.000	0.000	0.000	0.000
295	A	307	HIS	0	-0.081	-0.054	58.288	0.000	0.000	0.000	0.000	0.000	0.000
296	A	308	GLY	0	0.026	0.033	59.166	0.000	0.000	0.000	0.000	0.000	0.000
297	A	309	ASN	0	0.037	-0.001	58.898	0.001	0.001	0.000	0.000	0.000	0.000
298	A	310	GLU	-1	-0.841	-0.887	51.553	0.064	0.064	0.000	0.000	0.000	0.000
299	A	311	LEU	0	0.040	0.029	54.922	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	312	PRO	0	0.017	0.017	50.031	0.004	0.004	0.000	0.000	0.000	0.000
301	A	313	ILE	0	-0.029	-0.027	49.973	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	314	SER	0	-0.058	-0.057	45.921	0.001	0.001	0.000	0.000	0.000	0.000
303	A	315	ALA	0	0.025	0.032	43.643	0.001	0.001	0.000	0.000	0.000	0.000
304	A	316	GLY	0	-0.008	-0.013	39.839	0.000	0.000	0.000	0.000	0.000	0.000
305	A	317	PHE	0	-0.024	-0.005	33.897	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	318	PHE	0	0.016	0.002	33.783	0.002	0.002	0.000	0.000	0.000	0.000
307	A	319	PHE	0	-0.012	-0.012	28.602	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	320	ILE	0	-0.008	0.001	29.000	0.007	0.007	0.000	0.000	0.000	0.000
309	A	321	ASN	0	0.030	0.003	23.413	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	322	PRO	0	0.062	0.028	22.070	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	323	PHE	0	0.010	0.032	21.118	0.010	0.010	0.000	0.000	0.000	0.000
312	A	324	GLU	-1	-0.730	-0.835	23.199	0.273	0.273	0.000	0.000	0.000	0.000
313	A	325	VAL	0	0.013	0.024	26.625	-0.009	-0.009	0.000	0.000	0.000	0.000
314	A	326	VAL	0	-0.032	-0.018	27.452	0.003	0.003	0.000	0.000	0.000	0.000
315	A	327	TYR	0	-0.003	-0.007	30.702	-0.012	-0.012	0.000	0.000	0.000	0.000
316	A	328	TYR	0	-0.025	-0.006	30.517	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	329	ALA	0	0.003	-0.001	33.494	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	330	GLY	0	0.019	-0.004	37.232	0.003	0.003	0.000	0.000	0.000	0.000
319	A	331	GLY	0	0.040	0.038	40.853	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	332	THR	0	-0.087	-0.058	44.571	0.004	0.004	0.000	0.000	0.000	0.000
321	A	333	SER	0	0.028	0.040	47.961	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	334	ASN	0	0.032	-0.004	51.654	0.004	0.004	0.000	0.000	0.000	0.000
323	A	335	ALA	0	0.004	0.019	53.564	0.000	0.000	0.000	0.000	0.000	0.000
324	A	336	PHE	0	0.076	0.032	53.885	0.000	0.000	0.000	0.000	0.000	0.000
325	A	337	ARG	1	0.912	0.948	47.960	-0.066	-0.066	0.000	0.000	0.000	0.000
326	A	338	HIS	0	-0.050	-0.012	53.003	0.005	0.005	0.000	0.000	0.000	0.000
327	A	339	PHE	0	0.053	0.027	53.816	0.003	0.003	0.000	0.000	0.000	0.000
328	A	340	ALA	0	-0.042	-0.023	50.117	0.003	0.003	0.000	0.000	0.000	0.000
329	A	341	GLY	0	0.085	0.028	48.623	0.004	0.004	0.000	0.000	0.000	0.000
330	A	342	SER	0	-0.004	0.011	44.201	0.004	0.004	0.000	0.000	0.000	0.000
331	A	343	TYR	0	0.022	-0.019	43.863	0.005	0.005	0.000	0.000	0.000	0.000
332	A	344	ALA	0	0.007	0.010	44.293	0.005	0.005	0.000	0.000	0.000	0.000
333	A	345	VAL	0	0.038	0.023	40.566	0.004	0.004	0.000	0.000	0.000	0.000
334	A	346	GLN	0	0.000	0.021	38.554	0.013	0.013	0.000	0.000	0.000	0.000
335	A	347	TRP	0	-0.004	-0.004	39.532	0.008	0.008	0.000	0.000	0.000	0.000
336	A	348	GLU	-1	-0.876	-0.927	40.161	0.127	0.127	0.000	0.000	0.000	0.000
337	A	349	MET	0	0.009	0.011	34.727	0.005	0.005	0.000	0.000	0.000	0.000
338	A	350	ILE	0	-0.022	-0.009	35.631	0.011	0.011	0.000	0.000	0.000	0.000
339	A	351	ASN	0	-0.026	-0.046	36.261	0.010	0.010	0.000	0.000	0.000	0.000
340	A	352	TYR	0	0.010	0.015	31.909	0.009	0.009	0.000	0.000	0.000	0.000
341	A	353	ALA	0	0.002	-0.009	31.961	0.007	0.007	0.000	0.000	0.000	0.000
342	A	354	LEU	0	-0.021	0.001	32.388	0.010	0.010	0.000	0.000	0.000	0.000
343	A	355	ASN	0	-0.083	-0.050	34.268	0.006	0.006	0.000	0.000	0.000	0.000
344	A	356	HIS	0	-0.030	-0.005	32.034	0.003	0.003	0.000	0.000	0.000	0.000
345	A	357	GLY	0	-0.011	0.009	30.118	0.012	0.012	0.000	0.000	0.000	0.000
346	A	358	ILE	0	-0.023	-0.001	27.035	0.021	0.021	0.000	0.000	0.000	0.000
347	A	359	ASP	-1	-0.770	-0.893	26.884	0.290	0.290	0.000	0.000	0.000	0.000
348	A	360	ARG	1	0.793	0.891	25.249	-0.306	-0.306	0.000	0.000	0.000	0.000
349	A	361	TYR	0	0.031	-0.012	28.962	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	362	ASN	0	0.010	-0.012	27.171	-0.022	-0.022	0.000	0.000	0.000	0.000
351	A	363	PHE	0	0.008	-0.016	30.782	-0.012	-0.012	0.000	0.000	0.000	0.000
352	A	364	TYR	0	0.055	0.013	27.190	-0.021	-0.021	0.000	0.000	0.000	0.000
353	A	365	GLY	0	-0.042	-0.021	31.948	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	366	VAL	0	-0.028	-0.013	32.904	-0.007	-0.007	0.000	0.000	0.000	0.000
355	A	367	SER	0	0.014	-0.037	34.284	0.005	0.005	0.000	0.000	0.000	0.000
356	A	368	GLY	0	0.056	0.026	34.688	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	369	LYS	1	0.818	0.905	35.484	-0.073	-0.073	0.000	0.000	0.000	0.000
358	A	370	PHE	0	0.021	0.012	34.806	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	371	THR	0	-0.010	-0.025	40.340	0.000	0.000	0.000	0.000	0.000	0.000
360	A	372	GLU	-1	-0.830	-0.904	44.071	0.076	0.076	0.000	0.000	0.000	0.000
361	A	373	ASP	-1	-0.920	-0.934	46.572	0.063	0.063	0.000	0.000	0.000	0.000
362	A	374	ALA	0	-0.026	0.009	42.315	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	375	GLU	-1	-0.859	-0.936	40.983	0.071	0.071	0.000	0.000	0.000	0.000
364	A	376	ASP	-1	-0.748	-0.840	38.671	0.098	0.098	0.000	0.000	0.000	0.000
365	A	377	ALA	0	0.057	0.034	42.216	0.006	0.006	0.000	0.000	0.000	0.000
366	A	378	GLY	0	-0.025	-0.021	44.030	0.003	0.003	0.000	0.000	0.000	0.000
367	A	379	VAL	0	-0.003	-0.005	39.577	0.002	0.002	0.000	0.000	0.000	0.000
368	A	380	VAL	0	0.037	0.021	38.717	0.007	0.007	0.000	0.000	0.000	0.000
369	A	381	LYS	1	0.849	0.890	40.706	-0.073	-0.073	0.000	0.000	0.000	0.000
370	A	382	PHE	0	-0.084	-0.048	41.200	0.001	0.001	0.000	0.000	0.000	0.000
371	A	383	LYS	1	0.834	0.914	35.350	-0.129	-0.129	0.000	0.000	0.000	0.000
372	A	384	LYS	1	0.832	0.908	39.078	-0.104	-0.104	0.000	0.000	0.000	0.000
373	A	385	GLY	0	0.007	-0.002	40.456	0.003	0.003	0.000	0.000	0.000	0.000
374	A	386	TYR	0	-0.033	-0.041	39.098	-0.005	-0.005	0.000	0.000	0.000	0.000
375	A	387	ASN	0	-0.054	-0.027	37.458	0.000	0.000	0.000	0.000	0.000	0.000
376	A	388	ALA	0	-0.019	0.009	34.924	0.010	0.010	0.000	0.000	0.000	0.000
377	A	389	GLU	-1	-0.875	-0.939	29.590	0.227	0.227	0.000	0.000	0.000	0.000
378	A	390	ILE	0	-0.065	-0.037	31.750	-0.003	-0.003	0.000	0.000	0.000	0.000
379	A	391	ILE	0	0.008	0.016	25.571	0.007	0.007	0.000	0.000	0.000	0.000
380	A	392	GLU	-1	-0.747	-0.837	27.320	0.146	0.146	0.000	0.000	0.000	0.000
381	A	393	TYR	0	0.011	-0.008	22.588	0.030	0.030	0.000	0.000	0.000	0.000
382	A	394	VAL	0	-0.006	-0.002	19.618	-0.030	-0.030	0.000	0.000	0.000	0.000
383	A	395	GLY	0	0.021	0.014	22.979	-0.028	-0.028	0.000	0.000	0.000	0.000
384	A	396	ASP	-1	-0.794	-0.881	22.547	0.142	0.142	0.000	0.000	0.000	0.000
385	A	397	PHE	0	0.007	-0.001	19.972	-0.008	-0.008	0.000	0.000	0.000	0.000
386	A	398	ILE	0	0.001	-0.011	21.810	-0.003	-0.003	0.000	0.000	0.000	0.000
387	A	399	LYS	1	0.860	0.938	14.692	0.184	0.184	0.000	0.000	0.000	0.000
388	A	400	PRO	0	-0.039	-0.024	20.414	-0.018	-0.018	0.000	0.000	0.000	0.000
389	A	401	ILE	0	-0.072	-0.037	18.248	-0.028	-0.028	0.000	0.000	0.000	0.000
390	A	402	ASN	0	-0.026	-0.018	21.903	-0.016	-0.016	0.000	0.000	0.000	0.000
391	A	403	LYS	1	0.869	0.907	23.238	0.096	0.096	0.000	0.000	0.000	0.000
392	A	404	PRO	0	0.032	0.018	27.130	0.011	0.011	0.000	0.000	0.000	0.000
393	A	405	VAL	0	0.016	0.009	29.230	0.009	0.009	0.000	0.000	0.000	0.000
394	A	406	TYR	0	0.054	0.022	27.207	0.007	0.007	0.000	0.000	0.000	0.000
395	A	407	ALA	0	0.018	0.026	29.351	0.011	0.011	0.000	0.000	0.000	0.000
396	A	408	ALA	0	-0.015	-0.007	32.169	0.007	0.007	0.000	0.000	0.000	0.000
397	A	409	TYR	0	0.008	-0.012	29.986	0.005	0.005	0.000	0.000	0.000	0.000
398	A	410	THR	0	-0.008	-0.023	30.658	0.006	0.006	0.000	0.000	0.000	0.000
399	A	411	ALA	0	-0.029	0.000	33.496	0.006	0.006	0.000	0.000	0.000	0.000
400	A	412	LEU	0	-0.100	-0.034	35.979	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:1:MET)