FMO DATABASE

FMODB ID: 52Y1Z

Calculation Name: 3KL4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KL4

Chain ID: A

ChEMBL ID:

UniProt ID: P18962

Base Structure: X-ray

Registration Date: 2023-06-22

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	412
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6379398.950568
FMO2-HF: Nuclear repulsion	6219386.748098
FMO2-HF: Total energy	-160012.202469
FMO2-MP2: Total energy	-160481.317533

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:GLY)

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

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.
-11.277	-12.373	17.819	-8.171	-8.549	-0.064

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.023 / q_NPA : 0.014

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	GLU	-1	-0.823	-0.921	1.848	-13.767	-15.568	11.714	-5.663	-4.250	-0.047
4	A	4	ASN	0	-0.046	-0.020	2.082	1.461	0.364	4.344	-0.949	-2.298	-0.006
5	A	5	ILE	0	0.010	0.009	4.733	1.179	1.292	-0.001	-0.014	-0.097	0.000
6	A	6	ARG	1	0.874	0.920	7.917	1.473	1.473	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.815	-0.885	8.784	-0.547	-0.547	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.013	0.006	9.492	0.229	0.229	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.012	-0.013	11.262	0.193	0.193	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.875	0.911	13.047	0.627	0.627	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.796	0.898	11.978	0.625	0.625	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.040	-0.006	15.576	0.071	0.071	0.000	0.000	0.000	0.000
13	A	13	LEU	0	0.003	-0.017	17.329	0.062	0.062	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.009	-0.003	18.223	0.048	0.048	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.075	-0.025	20.575	0.032	0.032	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.025	0.016	18.650	0.027	0.027	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.014	0.004	20.952	0.026	0.026	0.000	0.000	0.000	0.000
18	A	18	PRO	0	0.004	-0.011	23.431	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.044	0.015	23.577	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.873	-0.934	22.695	-0.194	-0.194	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.949	0.965	22.092	0.110	0.110	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.019	0.026	19.441	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.001	-0.001	18.000	-0.050	-0.050	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.775	-0.886	17.536	-0.325	-0.325	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.861	-0.892	14.928	-0.411	-0.411	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.059	0.022	12.451	-0.057	-0.057	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.009	-0.008	12.662	-0.120	-0.120	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.807	0.890	12.793	0.237	0.237	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.753	-0.860	9.191	-0.679	-0.679	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.019	0.018	7.972	-0.414	-0.414	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.041	0.013	8.725	-0.183	-0.183	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.882	0.935	5.890	0.408	0.408	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.008	-0.013	3.967	0.053	0.205	0.000	-0.047	-0.104	0.000
34	A	34	LEU	0	0.003	0.004	4.438	-0.793	-0.710	0.000	-0.042	-0.041	0.000
35	A	35	ILE	0	-0.002	-0.003	6.608	0.192	0.192	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.084	-0.040	2.573	-0.617	-0.130	1.706	-1.096	-1.097	-0.010
37	A	37	SER	0	0.002	-0.010	3.314	0.601	1.320	0.052	-0.281	-0.489	-0.001
38	A	38	ASP	-1	-0.809	-0.908	4.299	0.259	0.288	0.000	-0.012	-0.016	0.000
39	A	39	VAL	0	-0.033	0.000	7.647	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.014	-0.010	9.736	0.054	0.054	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.061	0.015	12.297	-0.059	-0.059	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.954	0.991	13.934	0.138	0.138	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.001	0.000	14.317	0.003	0.003	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.001	0.011	10.647	-0.035	-0.035	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.012	-0.004	13.752	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.020	0.017	16.680	0.022	0.022	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.029	0.000	14.095	0.012	0.012	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.017	-0.032	14.654	0.015	0.015	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.000	0.013	17.451	0.025	0.025	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.881	0.926	20.747	0.238	0.238	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.021	0.005	16.524	0.014	0.014	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.870	0.922	19.066	0.303	0.303	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.805	-0.863	22.743	-0.177	-0.177	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.765	0.850	23.414	0.315	0.315	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.025	-0.011	22.959	0.012	0.012	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.048	-0.023	25.607	0.027	0.027	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.886	0.935	28.680	0.190	0.190	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.805	-0.867	26.973	-0.216	-0.216	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.792	0.869	29.943	0.175	0.175	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.009	-0.004	28.954	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.020	0.025	29.534	0.013	0.013	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.032	0.009	31.874	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.015	-0.012	30.569	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	64	LEU	0	-0.015	0.007	26.165	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.832	-0.909	26.128	-0.189	-0.189	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.886	0.914	26.132	0.169	0.169	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.891	0.931	21.417	0.281	0.281	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.792	-0.879	21.530	-0.309	-0.309	0.000	0.000	0.000	0.000
69	A	69	TRP	0	0.055	0.020	22.739	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.017	0.007	17.381	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.029	0.001	16.188	-0.032	-0.032	0.000	0.000	0.000	0.000
72	A	72	SER	0	0.028	0.016	19.011	-0.037	-0.037	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.052	-0.012	20.884	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.001	-0.007	14.712	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.003	-0.015	16.595	-0.032	-0.032	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.813	-0.906	17.658	-0.370	-0.370	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.835	-0.890	17.977	-0.346	-0.346	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.013	-0.001	11.748	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.038	-0.029	15.261	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.794	0.875	17.693	0.402	0.402	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.026	-0.006	12.382	0.027	0.027	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.008	-0.023	9.629	-0.032	-0.032	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.020	-0.019	15.511	0.013	0.013	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.000	0.023	19.327	0.027	0.027	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.923	-0.958	22.052	-0.259	-0.259	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.794	0.884	23.767	0.247	0.247	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.793	-0.877	23.191	-0.286	-0.286	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.065	0.038	23.126	0.024	0.024	0.000	0.000	0.000	0.000
89	A	89	ASN	0	-0.001	0.004	26.042	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.004	0.003	24.966	0.010	0.010	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.046	-0.011	28.280	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.033	0.021	31.751	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.051	-0.019	34.815	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.857	0.928	37.743	0.060	0.060	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.005	0.002	39.064	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	PRO	0	0.019	-0.003	40.749	0.002	0.002	0.000	0.000	0.000	0.000
97	A	97	PHE	0	-0.010	0.006	32.558	0.000	0.000	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.005	-0.007	36.463	0.003	0.003	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.038	0.016	29.839	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.002	0.020	31.979	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.025	-0.001	26.117	-0.009	-0.009	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.024	0.016	27.331	0.010	0.010	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.016	-0.007	24.501	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.061	0.026	22.871	0.008	0.008	0.000	0.000	0.000	0.000
105	A	105	GLN	0	-0.021	-0.012	24.238	0.004	0.004	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.008	-0.001	22.921	0.011	0.011	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.013	-0.003	20.095	0.013	0.013	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.039	0.019	20.793	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.748	0.885	22.357	-0.018	-0.018	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.050	0.002	25.321	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.002	-0.005	23.033	-0.005	-0.005	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.008	-0.013	22.599	-0.016	-0.016	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.009	0.006	24.382	-0.012	-0.012	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.047	0.012	28.018	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.777	0.885	19.710	0.051	0.051	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.006	0.014	25.609	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.010	-0.002	26.887	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	TYR	0	-0.025	-0.037	26.182	0.000	0.000	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.012	-0.004	24.691	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.021	-0.041	27.702	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.878	0.946	30.918	0.041	0.041	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.843	0.926	26.204	0.097	0.097	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.861	0.940	26.662	0.143	0.143	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.013	0.014	31.826	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	125	TYR	0	-0.029	-0.014	32.684	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.869	0.932	36.479	0.046	0.046	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.003	0.006	33.157	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.009	0.009	36.440	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.017	-0.008	31.728	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.011	-0.007	35.694	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.033	0.027	35.466	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.035	0.021	35.707	0.003	0.003	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.846	-0.938	32.745	0.013	0.013	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.006	-0.007	34.319	0.007	0.007	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.105	-0.082	33.201	0.005	0.005	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.906	0.949	28.622	-0.067	-0.067	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.097	0.051	34.092	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.008	-0.009	33.106	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.044	-0.012	31.156	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.036	0.002	32.580	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.844	-0.906	34.376	0.038	0.038	0.000	0.000	0.000	0.000
142	A	142	GLN	0	-0.009	0.005	29.390	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.001	-0.006	31.105	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.020	0.009	32.746	-0.006	-0.006	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.062	-0.032	33.409	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	146	LEU	0	0.005	0.008	28.266	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.013	0.000	31.986	-0.007	-0.007	0.000	0.000	0.000	0.000
148	A	148	ASN	0	-0.040	-0.043	34.297	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.059	-0.015	29.969	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.023	0.001	30.307	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.008	0.002	33.686	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.067	-0.033	33.988	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.001	-0.001	37.027	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.016	0.000	35.738	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	TYR	0	-0.048	-0.031	38.462	0.002	0.002	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.025	-0.009	39.511	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.858	-0.893	41.160	0.003	0.003	0.000	0.000	0.000	0.000
158	A	158	PRO	0	0.019	-0.006	41.203	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.039	-0.018	41.882	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.077	0.036	43.309	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.039	-0.029	41.741	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.015	0.017	41.990	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.049	0.013	37.919	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.059	0.012	40.006	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.828	-0.888	41.439	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.040	-0.024	40.260	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.001	0.001	39.059	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.869	0.959	40.649	0.024	0.024	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.871	0.924	44.060	0.000	0.000	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.024	0.001	41.659	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.042	-0.028	40.163	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.866	-0.936	42.025	-0.028	-0.028	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.051	-0.015	44.413	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.003	-0.033	39.316	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.008	0.001	43.541	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.924	0.987	45.721	0.020	0.020	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.015	-0.010	44.605	0.002	0.002	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.875	0.928	42.464	0.049	0.049	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.014	-0.001	39.919	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.870	-0.925	38.183	-0.058	-0.058	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.013	-0.006	32.950	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.022	0.001	36.377	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.004	0.008	30.572	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.036	0.007	33.569	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.716	-0.842	29.772	-0.010	-0.010	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.011	-0.028	31.502	0.006	0.006	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.010	0.015	31.490	0.002	0.002	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.040	0.031	29.199	-0.005	-0.005	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.899	0.939	30.219	-0.020	-0.020	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.002	-0.016	29.116	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.015	0.014	27.438	0.008	0.008	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.044	-0.012	20.945	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.007	0.026	24.171	0.000	0.000	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.828	-0.902	24.782	0.011	0.011	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.875	-0.933	27.323	0.033	0.033	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.012	-0.015	28.921	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.833	0.921	31.396	-0.015	-0.015	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.006	-0.009	27.594	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	LEU	0	-0.010	-0.007	27.420	-0.006	-0.006	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.883	-0.931	31.456	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.797	-0.854	34.080	0.008	0.008	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.049	-0.011	28.380	-0.006	-0.006	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.950	0.988	33.840	0.032	0.032	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.899	-0.942	36.362	-0.008	-0.008	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.051	-0.027	35.844	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.037	-0.027	35.203	-0.002	-0.002	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.934	-0.960	37.591	-0.031	-0.031	0.000	0.000	0.000	0.000
208	A	208	VAL	0	0.017	0.017	41.118	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.063	-0.048	37.584	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.862	0.924	38.965	0.053	0.053	0.000	0.000	0.000	0.000
211	A	211	PRO	0	-0.017	-0.002	35.692	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.839	-0.913	36.405	-0.063	-0.063	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.839	-0.907	29.980	-0.115	-0.115	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.031	0.011	29.617	0.010	0.010	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.004	-0.001	24.682	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.016	0.020	22.679	0.014	0.014	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.022	-0.017	20.808	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.011	-0.006	16.824	0.019	0.019	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.744	-0.827	15.188	0.138	0.138	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.058	0.021	11.036	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.048	-0.055	11.457	0.060	0.060	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.056	-0.024	12.818	0.075	0.075	0.000	0.000	0.000	0.000
223	A	223	GLY	0	-0.013	0.001	11.056	0.029	0.029	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.016	-0.028	11.267	-0.099	-0.099	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.933	0.961	13.398	-0.230	-0.230	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.018	0.012	15.662	0.000	0.000	0.000	0.000	0.000	0.000
227	A	227	TYR	0	-0.033	0.000	17.332	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.841	-0.903	19.144	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	229	LEU	0	0.034	0.022	21.004	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.007	-0.002	20.414	-0.004	-0.004	0.000	0.000	0.000	0.000
231	A	231	SER	0	-0.005	0.007	22.385	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.776	0.835	24.541	0.000	0.000	0.000	0.000	0.000	0.000
233	A	233	PHE	0	-0.016	-0.018	24.424	0.003	0.003	0.000	0.000	0.000	0.000
234	A	234	HIS	0	0.016	0.006	25.467	0.006	0.006	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.021	-0.016	27.494	0.003	0.003	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.076	-0.036	30.011	0.005	0.005	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.001	-0.020	30.354	0.007	0.007	0.000	0.000	0.000	0.000
238	A	238	PRO	0	0.012	0.019	29.772	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.056	-0.016	30.422	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.067	0.034	28.830	0.009	0.009	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.094	-0.055	24.775	-0.019	-0.019	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.010	0.007	19.295	0.015	0.015	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.017	-0.001	20.076	-0.022	-0.022	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.012	0.011	13.806	0.025	0.025	0.000	0.000	0.000	0.000
245	A	245	THR	0	-0.006	-0.010	16.071	-0.030	-0.030	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.909	0.931	14.444	-0.188	-0.188	0.000	0.000	0.000	0.000
247	A	247	MET	0	-0.001	0.015	9.962	0.045	0.045	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.837	-0.933	9.199	-0.329	-0.329	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.034	0.002	9.806	0.144	0.144	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.072	-0.035	8.610	0.258	0.258	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.076	0.040	3.463	-0.525	-0.397	0.005	-0.037	-0.096	0.000
252	A	252	LYS	1	0.797	0.892	4.210	-1.435	-1.344	-0.001	-0.030	-0.061	0.000
253	A	253	GLY	0	0.090	0.038	6.824	-0.136	-0.136	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.045	0.021	6.697	0.011	0.011	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.026	0.024	8.090	0.108	0.108	0.000	0.000	0.000	0.000
256	A	256	ALA	0	-0.009	0.004	10.088	0.039	0.039	0.000	0.000	0.000	0.000
257	A	257	LEU	0	-0.009	-0.005	10.138	0.027	0.027	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.022	-0.033	11.364	0.077	0.077	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.050	-0.013	13.716	0.049	0.049	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.048	0.017	15.688	0.037	0.037	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.021	0.032	16.924	0.026	0.026	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.061	-0.029	17.807	0.024	0.024	0.000	0.000	0.000	0.000
263	A	263	THR	0	-0.077	-0.051	19.517	0.029	0.029	0.000	0.000	0.000	0.000
264	A	264	GLY	0	-0.008	-0.004	22.003	0.018	0.018	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.019	0.007	22.071	0.002	0.002	0.000	0.000	0.000	0.000
266	A	266	THR	0	0.009	0.001	21.628	-0.021	-0.021	0.000	0.000	0.000	0.000
267	A	267	ILE	0	0.008	0.010	16.334	0.022	0.022	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.870	0.924	20.559	0.114	0.114	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.003	-0.019	20.235	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.011	-0.001	13.639	-0.011	-0.011	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.015	-0.010	16.425	0.016	0.016	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.051	-0.054	13.472	0.038	0.038	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.057	0.027	14.888	0.017	0.017	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.959	-0.984	16.678	0.099	0.099	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.838	0.929	20.070	0.035	0.035	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.069	0.009	22.047	-0.013	-0.013	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.768	-0.848	22.747	-0.081	-0.081	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.838	-0.904	17.718	-0.078	-0.078	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.052	-0.033	18.956	0.011	0.011	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.877	-0.910	16.822	-0.316	-0.316	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.034	-0.026	19.501	-0.008	-0.008	0.000	0.000	0.000	0.000
282	A	282	PHE	0	-0.019	0.001	14.665	-0.028	-0.028	0.000	0.000	0.000	0.000
283	A	283	ASN	0	-0.012	-0.019	17.935	0.004	0.004	0.000	0.000	0.000	0.000
284	A	284	ALA	0	0.074	0.052	16.897	-0.056	-0.056	0.000	0.000	0.000	0.000
285	A	285	LYS	1	0.958	0.991	16.674	0.327	0.327	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.901	0.931	17.733	0.280	0.280	0.000	0.000	0.000	0.000
287	A	287	PHE	0	0.008	0.009	9.486	-0.048	-0.048	0.000	0.000	0.000	0.000
288	A	288	VAL	0	0.032	0.012	12.683	-0.162	-0.162	0.000	0.000	0.000	0.000
289	A	289	SER	0	0.017	0.001	13.607	-0.094	-0.094	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.925	0.969	11.441	0.674	0.674	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.008	0.003	8.502	-0.115	-0.115	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.030	-0.001	9.939	-0.173	-0.173	0.000	0.000	0.000	0.000
293	A	293	GLY	0	-0.017	-0.033	12.572	0.027	0.027	0.000	0.000	0.000	0.000
294	A	294	MET	0	-0.044	-0.012	14.581	0.061	0.061	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.082	0.037	15.969	0.037	0.037	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.844	-0.901	16.960	-0.501	-0.501	0.000	0.000	0.000	0.000
297	A	297	ILE	0	0.011	0.012	17.684	0.039	0.039	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.871	-0.934	20.019	-0.354	-0.354	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.030	-0.019	22.616	0.037	0.037	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.024	-0.022	21.985	0.024	0.024	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.005	0.005	24.049	0.021	0.021	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.956	-0.978	25.610	-0.187	-0.187	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.846	0.913	26.652	0.263	0.263	0.000	0.000	0.000	0.000
304	A	304	VAL	0	-0.030	-0.014	26.451	0.016	0.016	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.909	0.964	29.060	0.214	0.214	0.000	0.000	0.000	0.000
306	A	306	GLY	0	0.010	-0.003	30.867	0.013	0.013	0.000	0.000	0.000	0.000
307	A	307	LEU	0	-0.005	0.012	33.275	0.015	0.015	0.000	0.000	0.000	0.000
308	A	327	LEU	0	0.035	0.011	53.694	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	328	THR	0	0.004	-0.012	53.696	0.002	0.002	0.000	0.000	0.000	0.000
310	A	329	LEU	0	0.005	0.023	51.642	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	330	ARG	1	0.871	0.901	45.480	0.091	0.091	0.000	0.000	0.000	0.000
312	A	331	ASP	-1	-0.804	-0.874	47.619	-0.095	-0.095	0.000	0.000	0.000	0.000
313	A	332	VAL	0	0.013	0.016	47.433	-0.004	-0.004	0.000	0.000	0.000	0.000
314	A	333	TYR	0	-0.021	-0.015	43.065	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	334	ALA	0	0.016	0.000	43.249	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	335	GLN	0	0.011	0.007	42.792	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	336	ILE	0	0.004	-0.007	43.989	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	337	ILE	0	0.008	0.009	39.570	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	338	ALA	0	-0.038	-0.019	39.348	-0.008	-0.008	0.000	0.000	0.000	0.000
320	A	339	LEU	0	0.008	-0.002	39.525	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	340	ARG	1	0.908	0.946	40.779	0.107	0.107	0.000	0.000	0.000	0.000
322	A	341	LYS	1	0.791	0.920	35.566	0.148	0.148	0.000	0.000	0.000	0.000
323	A	342	MET	0	-0.012	0.013	37.084	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	343	GLY	0	0.099	0.037	34.289	-0.010	-0.010	0.000	0.000	0.000	0.000
325	A	344	PRO	0	-0.026	0.007	32.461	0.009	0.009	0.000	0.000	0.000	0.000
326	A	345	LEU	0	-0.024	-0.015	30.535	-0.005	-0.005	0.000	0.000	0.000	0.000
327	A	346	SER	0	0.052	0.012	33.987	0.001	0.001	0.000	0.000	0.000	0.000
328	A	347	LYS	1	0.874	0.934	30.557	0.183	0.183	0.000	0.000	0.000	0.000
329	A	348	VAL	0	0.042	0.029	34.907	0.001	0.001	0.000	0.000	0.000	0.000
330	A	349	LEU	0	0.027	0.006	37.470	0.004	0.004	0.000	0.000	0.000	0.000
331	A	350	GLN	0	-0.020	-0.002	34.399	-0.006	-0.006	0.000	0.000	0.000	0.000
332	A	351	HIS	0	0.013	0.011	38.315	-0.006	-0.006	0.000	0.000	0.000	0.000
333	A	352	ILE	0	-0.007	-0.006	39.694	0.004	0.004	0.000	0.000	0.000	0.000
334	A	353	PRO	0	-0.009	0.001	43.005	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	354	GLY	0	-0.007	-0.006	44.185	0.006	0.006	0.000	0.000	0.000	0.000
336	A	355	LEU	0	-0.024	-0.006	41.855	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	356	GLY	0	0.010	0.006	42.169	0.003	0.003	0.000	0.000	0.000	0.000
338	A	357	ILE	0	0.002	-0.001	43.234	0.001	0.001	0.000	0.000	0.000	0.000
339	A	358	MET	0	-0.028	-0.020	43.738	0.002	0.002	0.000	0.000	0.000	0.000
340	A	359	LEU	0	0.025	0.001	37.804	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	360	PRO	0	0.050	0.023	41.726	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	361	THR	0	0.043	0.037	43.932	-0.001	-0.001	0.000	0.000	0.000	0.000
343	A	362	PRO	0	0.020	0.010	40.940	0.002	0.002	0.000	0.000	0.000	0.000
344	A	363	SER	0	-0.020	-0.017	42.446	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	364	GLU	-1	-0.827	-0.920	43.464	-0.086	-0.086	0.000	0.000	0.000	0.000
346	A	365	ASP	-1	-0.830	-0.911	41.335	-0.106	-0.106	0.000	0.000	0.000	0.000
347	A	366	GLN	0	-0.021	-0.014	37.968	-0.003	-0.003	0.000	0.000	0.000	0.000
348	A	367	LEU	0	-0.002	0.005	42.021	0.001	0.001	0.000	0.000	0.000	0.000
349	A	368	LYS	1	0.749	0.866	45.132	0.092	0.092	0.000	0.000	0.000	0.000
350	A	369	ILE	0	-0.031	-0.035	39.293	0.000	0.000	0.000	0.000	0.000	0.000
351	A	370	GLY	0	-0.002	0.006	43.195	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	371	GLU	-1	-0.833	-0.899	44.526	-0.069	-0.069	0.000	0.000	0.000	0.000
353	A	372	GLU	-1	-0.927	-0.939	42.537	-0.095	-0.095	0.000	0.000	0.000	0.000
354	A	373	LYS	1	0.772	0.869	44.524	0.069	0.069	0.000	0.000	0.000	0.000
355	A	374	ILE	0	-0.035	-0.003	42.303	0.003	0.003	0.000	0.000	0.000	0.000
356	A	375	ARG	1	0.909	0.920	46.892	0.078	0.078	0.000	0.000	0.000	0.000
357	A	376	ARG	1	0.882	0.920	48.527	0.061	0.061	0.000	0.000	0.000	0.000
358	A	377	TRP	0	0.052	0.020	50.671	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	378	LEU	0	0.004	0.005	44.090	0.000	0.000	0.000	0.000	0.000	0.000
360	A	379	ALA	0	-0.004	0.012	47.845	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	380	ALA	0	0.051	0.018	49.132	0.001	0.001	0.000	0.000	0.000	0.000
362	A	381	LEU	0	-0.039	-0.020	48.564	0.000	0.000	0.000	0.000	0.000	0.000
363	A	382	ASN	0	0.008	0.004	44.398	-0.002	-0.002	0.000	0.000	0.000	0.000
364	A	383	SER	0	-0.003	0.014	48.235	0.000	0.000	0.000	0.000	0.000	0.000
365	A	384	MET	0	-0.057	-0.009	51.434	0.004	0.004	0.000	0.000	0.000	0.000
366	A	385	THR	0	-0.004	-0.026	51.423	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	386	TYR	0	0.036	-0.001	49.256	0.001	0.001	0.000	0.000	0.000	0.000
368	A	387	LYS	1	0.836	0.901	51.106	0.072	0.072	0.000	0.000	0.000	0.000
369	A	388	GLU	-1	-0.768	-0.831	54.547	-0.059	-0.059	0.000	0.000	0.000	0.000
370	A	389	LEU	0	0.000	0.001	49.527	0.001	0.001	0.000	0.000	0.000	0.000
371	A	390	GLU	-1	-0.867	-0.914	52.309	-0.074	-0.074	0.000	0.000	0.000	0.000
372	A	391	ASN	0	-0.036	-0.024	55.168	0.002	0.002	0.000	0.000	0.000	0.000
373	A	392	PRO	0	0.077	0.017	57.237	0.002	0.002	0.000	0.000	0.000	0.000
374	A	393	ASN	0	-0.038	-0.015	59.814	0.001	0.001	0.000	0.000	0.000	0.000
375	A	394	ILE	0	0.013	0.014	59.787	0.002	0.002	0.000	0.000	0.000	0.000
376	A	395	ILE	0	-0.042	-0.008	58.624	0.000	0.000	0.000	0.000	0.000	0.000
377	A	396	ASP	-1	-0.790	-0.868	62.749	-0.045	-0.045	0.000	0.000	0.000	0.000
378	A	397	LYS	1	0.978	0.961	64.505	0.040	0.040	0.000	0.000	0.000	0.000
379	A	398	SER	0	0.006	0.010	65.418	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	399	ARG	1	0.860	0.916	60.837	0.050	0.050	0.000	0.000	0.000	0.000
381	A	400	MET	0	0.000	-0.002	60.358	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	401	ARG	1	0.957	0.991	60.527	0.044	0.044	0.000	0.000	0.000	0.000
383	A	402	ARG	1	0.896	0.920	56.635	0.058	0.058	0.000	0.000	0.000	0.000
384	A	403	ILE	0	-0.025	-0.019	55.780	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	404	ALA	0	-0.003	0.027	55.534	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	405	GLU	-1	-0.912	-0.970	56.182	-0.053	-0.053	0.000	0.000	0.000	0.000
387	A	406	GLY	0	-0.019	-0.002	54.525	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	407	SER	0	-0.060	-0.050	51.704	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	408	GLY	0	-0.009	0.001	52.303	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	409	LEU	0	-0.084	-0.040	52.831	0.000	0.000	0.000	0.000	0.000	0.000
391	A	410	GLU	-1	-0.895	-0.939	56.358	-0.050	-0.050	0.000	0.000	0.000	0.000
392	A	411	VAL	0	-0.044	-0.050	59.787	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	412	GLU	-1	-0.878	-0.946	62.029	-0.047	-0.047	0.000	0.000	0.000	0.000
394	A	413	GLU	-1	-0.759	-0.853	55.867	-0.063	-0.063	0.000	0.000	0.000	0.000
395	A	414	VAL	0	0.008	-0.001	56.968	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	415	ARG	1	0.904	0.954	58.923	0.046	0.046	0.000	0.000	0.000	0.000
397	A	416	GLU	-1	-0.885	-0.938	59.579	-0.052	-0.052	0.000	0.000	0.000	0.000
398	A	417	LEU	0	-0.073	-0.023	53.377	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	418	LEU	0	-0.014	-0.022	57.446	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	419	GLU	-1	-0.826	-0.918	59.541	-0.050	-0.050	0.000	0.000	0.000	0.000
401	A	420	TRP	0	-0.032	0.001	54.057	0.001	0.001	0.000	0.000	0.000	0.000
402	A	421	TYR	0	0.036	0.003	53.429	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	422	ASN	0	-0.025	-0.013	57.924	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	423	ASN	0	0.004	-0.002	61.337	0.002	0.002	0.000	0.000	0.000	0.000
405	A	424	MET	0	0.034	0.026	55.227	0.001	0.001	0.000	0.000	0.000	0.000
406	A	425	ASN	0	-0.059	-0.025	58.390	0.002	0.002	0.000	0.000	0.000	0.000
407	A	426	ARG	1	0.876	0.921	60.004	0.050	0.050	0.000	0.000	0.000	0.000
408	A	427	LEU	0	0.028	-0.002	60.261	0.001	0.001	0.000	0.000	0.000	0.000
409	A	428	LEU	0	-0.006	-0.002	55.355	0.000	0.000	0.000	0.000	0.000	0.000
410	A	429	LYS	1	0.882	0.941	59.803	0.054	0.054	0.000	0.000	0.000	0.000
411	A	430	MET	0	-0.045	-0.005	63.022	0.001	0.001	0.000	0.000	0.000	0.000
412	A	431	VAL	0	-0.039	0.000	58.989	0.000	0.000	0.000	0.000	0.000	0.000

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