FMO DATABASE

FMODB ID: K9843

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

Total energy (hartree)

FMO2-HF: Electronic energy	-6372250.344946
FMO2-HF: Nuclear repulsion	6212247.957239
FMO2-HF: Total energy	-160002.387707
FMO2-MP2: Total energy	-160472.639228

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.
-13.023	-25.05	35.281	-14.012	-9.244	-0.081

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 : 0.009 / q_NPA : -0.007

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	-0.826	-0.918	1.637	-9.882	-22.396	27.334	-10.026	-4.794	-0.052
4	A	4	ASN	0	-0.027	-0.008	2.010	-4.070	-5.479	6.773	-2.764	-2.601	-0.021
5	A	5	ILE	0	0.022	0.015	4.553	1.041	1.183	-0.001	-0.043	-0.098	0.000
6	A	6	ARG	1	1.059	1.035	7.516	1.252	1.252	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.916	-0.945	8.469	-0.581	-0.581	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.047	-0.033	9.325	0.229	0.229	0.000	0.000	0.000	0.000
9	A	9	VAL	0	-0.022	-0.012	11.009	0.136	0.136	0.000	0.000	0.000	0.000
10	A	10	ARG	1	0.947	0.967	12.878	0.519	0.519	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.926	0.993	11.610	0.451	0.451	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.012	0.021	15.268	0.057	0.057	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.012	-0.036	17.007	0.050	0.050	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.044	-0.035	18.244	0.024	0.024	0.000	0.000	0.000	0.000
15	A	15	GLY	0	-0.070	-0.041	20.702	0.023	0.023	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.046	0.039	19.320	0.012	0.012	0.000	0.000	0.000	0.000
17	A	17	THR	0	0.024	-0.001	21.259	0.019	0.019	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.041	-0.028	23.550	-0.011	-0.011	0.000	0.000	0.000	0.000
19	A	19	TYR	0	0.037	0.007	23.688	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.862	-0.941	23.020	-0.160	-0.160	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.929	0.965	22.565	0.073	0.073	0.000	0.000	0.000	0.000
22	A	22	ALA	0	0.014	0.031	19.630	0.001	0.001	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.030	0.004	18.262	-0.038	-0.038	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.914	-0.967	17.698	-0.235	-0.235	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.907	-0.950	14.701	-0.220	-0.220	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.029	0.026	12.108	-0.049	-0.049	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.013	-0.020	12.704	-0.090	-0.090	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.870	0.944	13.198	0.160	0.160	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.831	-0.939	9.513	-0.385	-0.385	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.037	0.017	8.138	-0.362	-0.362	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.029	0.004	8.553	-0.226	-0.226	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.939	0.974	5.996	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	33	SER	0	-0.006	-0.017	4.129	0.085	0.207	-0.001	-0.039	-0.082	0.000
34	A	34	LEU	0	0.012	-0.014	4.701	-0.526	-0.500	-0.001	-0.014	-0.011	0.000
35	A	35	ILE	0	0.004	0.011	6.948	0.111	0.111	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.105	-0.036	2.620	-0.450	0.120	1.136	-0.795	-0.911	-0.007
37	A	37	SER	0	-0.027	-0.016	3.629	0.427	1.154	0.036	-0.248	-0.516	-0.001
38	A	38	ASP	-1	-0.870	-0.952	4.463	0.256	0.299	-0.001	-0.007	-0.035	0.000
39	A	39	VAL	0	-0.042	0.008	7.919	0.010	0.010	0.000	0.000	0.000	0.000
40	A	40	ASN	0	0.097	0.046	10.060	0.076	0.076	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.051	-0.004	12.165	-0.066	-0.066	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.878	0.956	14.043	0.150	0.150	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.025	-0.004	14.558	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.031	0.041	11.127	-0.027	-0.027	0.000	0.000	0.000	0.000
45	A	45	PHE	0	-0.004	-0.004	14.092	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	SER	0	0.000	0.011	16.831	0.016	0.016	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.020	0.007	14.347	0.006	0.006	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.036	-0.031	14.896	0.022	0.022	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.032	0.015	17.583	0.023	0.023	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.935	0.972	21.054	0.218	0.218	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.010	0.005	16.775	0.001	0.001	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.930	0.962	18.680	0.253	0.253	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.920	-0.962	22.988	-0.157	-0.157	0.000	0.000	0.000	0.000
54	A	54	ARG	1	0.848	0.925	22.851	0.297	0.297	0.000	0.000	0.000	0.000
55	A	55	LEU	0	-0.028	-0.010	22.641	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.043	-0.014	25.607	0.027	0.027	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.941	0.967	28.726	0.160	0.160	0.000	0.000	0.000	0.000
58	A	58	GLU	-1	-0.918	-0.930	27.212	-0.184	-0.184	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.902	0.950	29.871	0.135	0.135	0.000	0.000	0.000	0.000
60	A	60	PRO	0	-0.010	-0.013	28.780	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.007	0.018	29.113	0.010	0.010	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.079	0.023	31.333	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.044	-0.017	30.356	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.019	0.012	26.491	-0.018	-0.018	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.913	-0.946	25.848	-0.166	-0.166	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.961	0.964	26.037	0.141	0.141	0.000	0.000	0.000	0.000
67	A	67	LYS	1	0.872	0.959	20.989	0.261	0.261	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.855	-0.921	21.680	-0.290	-0.290	0.000	0.000	0.000	0.000
69	A	69	TRP	0	0.032	0.014	22.479	-0.030	-0.030	0.000	0.000	0.000	0.000
70	A	70	PHE	0	0.021	0.005	17.474	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.034	0.012	16.413	-0.025	-0.025	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.008	0.000	19.213	-0.040	-0.040	0.000	0.000	0.000	0.000
73	A	73	ILE	0	0.001	-0.004	20.878	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	VAL	0	0.024	0.021	14.709	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.002	-0.022	16.591	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.960	-0.968	17.569	-0.348	-0.348	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.761	-0.897	18.190	-0.349	-0.349	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.047	-0.028	11.957	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.024	-0.039	15.214	-0.029	-0.029	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.797	0.895	17.626	0.323	0.323	0.000	0.000	0.000	0.000
81	A	81	LEU	0	-0.061	-0.016	13.131	0.019	0.019	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.010	-0.024	10.087	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.026	-0.012	15.709	0.022	0.022	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.016	0.038	19.286	0.018	0.018	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.929	-0.964	22.180	-0.235	-0.235	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.829	0.907	23.248	0.263	0.263	0.000	0.000	0.000	0.000
87	A	87	GLU	-1	-0.925	-0.952	23.588	-0.259	-0.259	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.084	0.035	23.382	0.022	0.022	0.000	0.000	0.000	0.000
89	A	89	ASN	0	0.036	0.017	26.394	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.099	-0.033	25.464	0.012	0.012	0.000	0.000	0.000	0.000
91	A	91	ASN	0	-0.044	-0.026	28.645	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	PRO	0	0.038	0.015	32.249	0.000	0.000	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.042	-0.016	34.851	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	94	LYS	1	0.941	0.981	37.664	0.064	0.064	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.021	0.037	39.446	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.018	-0.060	40.884	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	PHE	0	0.103	0.063	32.706	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	98	ILE	0	-0.026	-0.027	36.427	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	ILE	0	0.031	0.011	29.852	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	MET	0	-0.012	0.005	32.054	0.005	0.005	0.000	0.000	0.000	0.000
101	A	101	LEU	0	-0.019	-0.014	26.223	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.021	0.029	27.203	0.009	0.009	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.024	-0.022	24.736	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.064	0.031	23.068	0.010	0.010	0.000	0.000	0.000	0.000
105	A	105	GLN	0	0.025	0.018	23.820	0.002	0.002	0.000	0.000	0.000	0.000
106	A	106	GLY	0	-0.023	-0.015	22.273	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	SER	0	-0.015	-0.011	20.150	0.002	0.002	0.000	0.000	0.000	0.000
108	A	108	GLY	0	-0.017	-0.003	21.026	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.888	0.972	22.601	0.003	0.003	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.023	0.022	25.203	-0.006	-0.006	0.000	0.000	0.000	0.000
111	A	111	THR	0	0.032	0.000	22.763	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.012	0.006	21.998	-0.012	-0.012	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.085	0.035	24.372	-0.009	-0.009	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.028	0.026	27.848	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.891	0.945	19.953	0.113	0.113	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.036	0.004	25.754	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.027	-0.008	26.971	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	TYR	0	0.015	0.017	27.574	0.007	0.007	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.041	-0.011	24.970	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	TYR	0	-0.016	-0.032	28.019	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.946	1.004	31.344	0.067	0.067	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.901	0.960	28.011	0.128	0.128	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.883	0.947	26.879	0.160	0.160	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.011	-0.011	32.427	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	125	TYR	0	0.010	0.011	33.277	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.914	0.963	36.991	0.058	0.058	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.009	0.005	33.275	0.001	0.001	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.019	0.012	36.533	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.005	0.010	31.897	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.005	0.003	35.762	0.005	0.005	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.024	0.015	35.447	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	132	ALA	0	-0.025	0.002	35.639	0.004	0.004	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.812	-0.945	32.744	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.045	0.014	34.442	0.004	0.004	0.000	0.000	0.000	0.000
135	A	135	TYR	0	-0.140	-0.111	33.014	0.007	0.007	0.000	0.000	0.000	0.000
136	A	136	ARG	1	0.873	0.931	28.673	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	137	PRO	0	0.114	0.057	33.959	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.018	-0.013	32.356	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.050	-0.015	31.252	0.000	0.000	0.000	0.000	0.000	0.000
140	A	140	TYR	0	0.111	0.055	32.406	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.905	-0.955	34.710	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	GLN	0	0.012	0.011	29.235	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.023	0.007	31.136	-0.006	-0.006	0.000	0.000	0.000	0.000
144	A	144	LEU	0	0.040	-0.002	32.993	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.035	0.002	32.791	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.017	-0.010	28.416	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	147	GLY	0	-0.009	-0.010	32.077	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.037	0.002	34.492	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	149	GLN	0	-0.091	-0.020	29.972	0.003	0.003	0.000	0.000	0.000	0.000
150	A	150	ILE	0	-0.041	-0.036	31.143	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	151	GLY	0	-0.032	-0.004	34.220	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	VAL	0	-0.029	-0.017	34.133	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	153	GLN	0	-0.037	-0.009	37.314	0.005	0.005	0.000	0.000	0.000	0.000
154	A	154	VAL	0	0.008	-0.024	35.962	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	155	TYR	0	0.006	0.034	38.819	0.004	0.004	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.054	0.003	39.590	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.949	-0.959	41.364	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.012	-0.017	40.901	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	ASN	0	-0.017	-0.008	41.471	0.001	0.001	0.000	0.000	0.000	0.000
160	A	160	ASN	0	0.033	0.026	42.998	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.046	-0.035	41.352	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	ASN	0	0.061	0.034	42.091	0.000	0.000	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.041	0.012	37.802	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	ILE	0	0.034	0.020	39.994	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.932	-0.959	41.378	-0.016	-0.016	0.000	0.000	0.000	0.000
166	A	166	ILE	0	-0.028	-0.018	39.968	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.003	-0.001	39.235	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.961	0.990	40.888	0.031	0.031	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.918	0.985	44.114	0.016	0.016	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.035	-0.025	41.977	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	VAL	0	-0.028	-0.032	39.795	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.894	-0.948	42.115	-0.039	-0.039	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.047	0.004	44.143	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	PHE	0	-0.058	-0.033	39.632	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.039	0.022	43.361	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.970	0.994	45.595	0.031	0.031	0.000	0.000	0.000	0.000
177	A	177	ASN	0	-0.155	-0.065	44.828	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	LYS	1	0.968	0.960	44.603	0.056	0.056	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.019	0.003	40.409	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.928	-0.956	38.802	-0.068	-0.068	0.000	0.000	0.000	0.000
181	A	181	ILE	0	-0.011	-0.013	33.405	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.026	-0.010	36.595	0.004	0.004	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.000	-0.002	30.640	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.029	-0.005	33.633	0.006	0.006	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.811	-0.912	30.293	-0.038	-0.038	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.024	-0.003	31.489	0.006	0.006	0.000	0.000	0.000	0.000
187	A	187	ALA	0	-0.030	-0.003	31.310	0.001	0.001	0.000	0.000	0.000	0.000
188	A	188	GLY	0	0.022	0.032	29.072	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	ARG	1	0.875	0.935	30.095	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	HIS	0	-0.004	-0.025	29.088	-0.002	-0.002	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.011	0.000	27.177	0.004	0.004	0.000	0.000	0.000	0.000
192	A	192	TYR	0	0.038	-0.005	20.363	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.013	0.043	24.501	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.870	-0.983	24.157	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.942	-0.955	27.237	0.018	0.018	0.000	0.000	0.000	0.000
196	A	196	THR	0	0.010	-0.017	28.441	-0.008	-0.008	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.908	0.980	31.090	0.001	0.001	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.015	-0.017	27.664	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	199	LEU	0	0.001	0.006	28.056	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.913	-0.940	31.727	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	201	GLU	-1	-0.849	-0.925	33.945	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	202	MET	0	-0.038	-0.005	28.802	-0.004	-0.004	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.944	0.960	34.194	0.046	0.046	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.866	-0.916	36.428	-0.022	-0.022	0.000	0.000	0.000	0.000
205	A	205	MET	0	-0.013	-0.010	36.095	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	206	TYR	0	-0.054	-0.029	35.912	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.900	-0.940	37.784	-0.041	-0.041	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.045	-0.018	41.234	0.001	0.001	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.067	-0.050	38.372	0.000	0.000	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.933	0.994	39.202	0.062	0.062	0.000	0.000	0.000	0.000
211	A	211	PRO	0	-0.055	-0.044	35.619	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.943	-0.992	36.048	-0.079	-0.079	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.875	-0.933	29.766	-0.129	-0.129	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.034	0.023	29.462	0.008	0.008	0.000	0.000	0.000	0.000
215	A	215	ILE	0	-0.011	-0.010	24.398	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	216	LEU	0	-0.031	0.000	22.692	0.011	0.011	0.000	0.000	0.000	0.000
217	A	217	VAL	0	-0.063	-0.038	20.807	-0.017	-0.017	0.000	0.000	0.000	0.000
218	A	218	ILE	0	0.033	0.007	16.394	0.016	0.016	0.000	0.000	0.000	0.000
219	A	219	ASP	-1	-0.804	-0.886	15.353	0.010	0.010	0.000	0.000	0.000	0.000
220	A	220	ALA	0	0.029	0.000	11.559	0.005	0.005	0.000	0.000	0.000	0.000
221	A	221	SER	0	-0.022	-0.024	11.094	0.014	0.014	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.130	-0.068	12.437	0.083	0.083	0.000	0.000	0.000	0.000
223	A	223	GLY	0	0.129	0.059	10.852	0.017	0.017	0.000	0.000	0.000	0.000
224	A	224	GLN	0	-0.010	-0.015	11.780	-0.061	-0.061	0.000	0.000	0.000	0.000
225	A	225	LYS	1	0.912	0.969	13.744	-0.167	-0.167	0.000	0.000	0.000	0.000
226	A	226	ALA	0	-0.007	-0.005	15.769	-0.004	-0.004	0.000	0.000	0.000	0.000
227	A	227	TYR	0	0.002	-0.011	17.431	-0.014	-0.014	0.000	0.000	0.000	0.000
228	A	228	ASP	-1	-0.923	-0.949	19.142	-0.032	-0.032	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.011	0.005	21.769	-0.005	-0.005	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.004	0.004	20.417	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	231	SER	0	0.020	0.013	22.457	-0.006	-0.006	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.916	0.964	24.507	0.024	0.024	0.000	0.000	0.000	0.000
233	A	233	PHE	0	0.007	-0.011	24.563	0.004	0.004	0.000	0.000	0.000	0.000
234	A	234	HIS	0	0.034	0.021	25.528	0.005	0.005	0.000	0.000	0.000	0.000
235	A	235	GLN	0	-0.047	-0.026	27.440	0.006	0.006	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.056	-0.035	30.197	0.003	0.003	0.000	0.000	0.000	0.000
237	A	237	SER	0	-0.004	-0.017	30.493	0.006	0.006	0.000	0.000	0.000	0.000
238	A	238	PRO	0	-0.022	0.009	30.086	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	239	ILE	0	-0.051	-0.019	30.501	-0.009	-0.009	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.066	0.032	28.920	0.008	0.008	0.000	0.000	0.000	0.000
241	A	241	SER	0	-0.100	-0.052	24.460	-0.017	-0.017	0.000	0.000	0.000	0.000
242	A	242	VAL	0	0.015	0.011	19.633	0.013	0.013	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.033	-0.008	20.233	-0.020	-0.020	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.019	0.022	14.066	0.020	0.020	0.000	0.000	0.000	0.000
245	A	245	THR	0	0.014	-0.008	16.386	-0.038	-0.038	0.000	0.000	0.000	0.000
246	A	246	LYS	1	0.903	0.950	14.358	-0.085	-0.085	0.000	0.000	0.000	0.000
247	A	247	MET	0	0.010	0.019	10.460	0.021	0.021	0.000	0.000	0.000	0.000
248	A	248	ASP	-1	-0.851	-0.938	9.851	-0.582	-0.582	0.000	0.000	0.000	0.000
249	A	249	GLY	0	-0.060	0.009	10.113	0.079	0.079	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.103	-0.061	8.434	0.164	0.164	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.064	0.037	3.401	-0.348	-0.239	0.007	-0.040	-0.076	0.000
252	A	252	LYS	1	0.897	0.935	4.179	-0.884	-0.727	-0.001	-0.036	-0.120	0.000
253	A	253	GLY	0	0.096	0.050	6.460	-0.037	-0.037	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.058	0.023	7.023	0.112	0.112	0.000	0.000	0.000	0.000
255	A	255	GLY	0	0.034	0.040	8.334	0.114	0.114	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.025	0.003	10.263	0.076	0.076	0.000	0.000	0.000	0.000
257	A	257	LEU	0	0.017	0.015	10.455	0.030	0.030	0.000	0.000	0.000	0.000
258	A	258	SER	0	-0.045	-0.067	11.700	0.093	0.093	0.000	0.000	0.000	0.000
259	A	259	ALA	0	-0.037	0.007	13.887	0.049	0.049	0.000	0.000	0.000	0.000
260	A	260	VAL	0	0.004	-0.018	15.712	0.037	0.037	0.000	0.000	0.000	0.000
261	A	261	VAL	0	-0.012	0.006	17.189	0.029	0.029	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.060	-0.032	17.784	0.026	0.026	0.000	0.000	0.000	0.000
263	A	263	THR	0	-0.114	-0.054	19.608	0.023	0.023	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.040	0.027	22.132	0.015	0.015	0.000	0.000	0.000	0.000
265	A	265	ALA	0	-0.027	0.010	21.723	0.006	0.006	0.000	0.000	0.000	0.000
266	A	266	THR	0	0.021	0.002	22.144	-0.024	-0.024	0.000	0.000	0.000	0.000
267	A	267	ILE	0	-0.002	0.007	16.719	0.020	0.020	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.935	0.978	20.564	0.135	0.135	0.000	0.000	0.000	0.000
269	A	269	PHE	0	0.001	-0.013	20.612	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.003	-0.005	14.293	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.070	-0.039	17.153	0.011	0.011	0.000	0.000	0.000	0.000
272	A	272	THR	0	-0.063	-0.056	13.736	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.141	0.063	15.463	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-1.028	-1.012	17.235	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.948	0.969	20.370	0.073	0.073	0.000	0.000	0.000	0.000
276	A	276	ILE	0	0.024	-0.013	22.442	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	277	ASP	-1	-0.903	-0.963	23.359	-0.118	-0.118	0.000	0.000	0.000	0.000
278	A	278	GLU	-1	-0.926	-0.917	18.086	-0.162	-0.162	0.000	0.000	0.000	0.000
279	A	279	LEU	0	-0.006	-0.023	19.494	0.001	0.001	0.000	0.000	0.000	0.000
280	A	280	GLU	-1	-0.895	-0.934	17.292	-0.343	-0.343	0.000	0.000	0.000	0.000
281	A	281	THR	0	-0.062	-0.041	19.873	-0.009	-0.009	0.000	0.000	0.000	0.000
282	A	282	PHE	0	0.010	0.002	14.555	-0.029	-0.029	0.000	0.000	0.000	0.000
283	A	283	ASN	0	-0.024	-0.011	18.965	0.021	0.021	0.000	0.000	0.000	0.000
284	A	284	ALA	0	0.091	0.052	17.351	-0.048	-0.048	0.000	0.000	0.000	0.000
285	A	285	LYS	1	1.006	1.000	16.799	0.260	0.260	0.000	0.000	0.000	0.000
286	A	286	ARG	1	0.956	0.972	17.671	0.285	0.285	0.000	0.000	0.000	0.000
287	A	287	PHE	0	0.038	0.034	9.583	-0.029	-0.029	0.000	0.000	0.000	0.000
288	A	288	VAL	0	0.052	0.036	13.129	-0.145	-0.145	0.000	0.000	0.000	0.000
289	A	289	SER	0	-0.026	-0.016	13.508	-0.072	-0.072	0.000	0.000	0.000	0.000
290	A	290	ARG	1	0.928	0.962	12.128	0.639	0.639	0.000	0.000	0.000	0.000
291	A	291	ILE	0	-0.024	-0.013	8.993	-0.068	-0.068	0.000	0.000	0.000	0.000
292	A	292	LEU	0	-0.061	0.006	10.028	-0.130	-0.130	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.041	-0.009	12.266	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	294	MET	0	-0.050	-0.026	14.400	0.060	0.060	0.000	0.000	0.000	0.000
295	A	295	GLY	0	0.083	0.039	15.865	0.015	0.015	0.000	0.000	0.000	0.000
296	A	296	ASP	-1	-0.911	-0.923	17.228	-0.421	-0.421	0.000	0.000	0.000	0.000
297	A	297	ILE	0	-0.009	-0.031	17.608	0.037	0.037	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.844	-0.948	19.679	-0.322	-0.322	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.043	-0.009	22.360	0.030	0.030	0.000	0.000	0.000	0.000
300	A	300	ILE	0	-0.060	-0.040	21.091	0.021	0.021	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.028	0.004	23.463	0.019	0.019	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.981	-0.991	25.407	-0.171	-0.171	0.000	0.000	0.000	0.000
303	A	303	LYS	1	0.895	0.939	26.977	0.228	0.228	0.000	0.000	0.000	0.000
304	A	304	VAL	0	-0.011	-0.005	26.335	0.013	0.013	0.000	0.000	0.000	0.000
305	A	305	LYS	1	0.936	0.986	29.329	0.206	0.206	0.000	0.000	0.000	0.000
306	A	306	GLY	0	-0.093	-0.055	30.911	0.011	0.011	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.014	0.021	32.668	0.012	0.012	0.000	0.000	0.000	0.000
308	A	327	LEU	0	0.005	0.003	53.719	0.000	0.000	0.000	0.000	0.000	0.000
309	A	328	THR	0	0.056	0.012	53.609	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	329	LEU	0	-0.001	-0.024	51.684	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	330	ARG	1	0.982	0.990	45.502	0.086	0.086	0.000	0.000	0.000	0.000
312	A	331	ASP	-1	-0.894	-0.952	47.103	-0.090	-0.090	0.000	0.000	0.000	0.000
313	A	332	VAL	0	-0.039	0.028	47.391	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	333	TYR	0	-0.019	-0.001	42.857	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	334	ALA	0	0.002	-0.008	43.180	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	335	GLN	0	0.049	0.015	42.751	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	336	ILE	0	-0.019	-0.022	43.744	-0.003	-0.003	0.000	0.000	0.000	0.000
318	A	337	ILE	0	-0.071	-0.028	39.833	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	338	ALA	0	0.008	-0.002	39.188	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	339	LEU	0	-0.026	-0.009	39.448	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	340	ARG	1	0.931	0.965	41.298	0.099	0.099	0.000	0.000	0.000	0.000
322	A	341	LYS	1	0.873	0.971	35.058	0.148	0.148	0.000	0.000	0.000	0.000
323	A	342	MET	0	-0.002	0.015	37.267	-0.004	-0.004	0.000	0.000	0.000	0.000
324	A	343	GLY	0	0.109	0.049	34.009	-0.009	-0.009	0.000	0.000	0.000	0.000
325	A	344	PRO	0	-0.071	-0.042	32.844	0.006	0.006	0.000	0.000	0.000	0.000
326	A	345	LEU	0	0.011	0.010	31.449	-0.010	-0.010	0.000	0.000	0.000	0.000
327	A	346	SER	0	0.060	0.016	34.063	0.004	0.004	0.000	0.000	0.000	0.000
328	A	347	LYS	1	0.886	0.948	30.661	0.155	0.155	0.000	0.000	0.000	0.000
329	A	348	VAL	0	0.069	0.040	35.163	0.000	0.000	0.000	0.000	0.000	0.000
330	A	349	LEU	0	0.017	-0.003	37.792	0.002	0.002	0.000	0.000	0.000	0.000
331	A	350	GLN	0	-0.040	-0.016	34.017	-0.005	-0.005	0.000	0.000	0.000	0.000
332	A	351	HIS	0	-0.017	0.001	38.328	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	352	ILE	0	0.003	0.002	39.782	0.004	0.004	0.000	0.000	0.000	0.000
334	A	353	PRO	0	-0.003	0.007	42.995	0.000	0.000	0.000	0.000	0.000	0.000
335	A	354	GLY	0	0.010	-0.001	43.870	0.005	0.005	0.000	0.000	0.000	0.000
336	A	355	LEU	0	-0.037	-0.011	41.685	-0.005	-0.005	0.000	0.000	0.000	0.000
337	A	356	GLY	0	0.002	0.000	42.179	0.003	0.003	0.000	0.000	0.000	0.000
338	A	357	ILE	0	0.007	0.005	43.278	0.001	0.001	0.000	0.000	0.000	0.000
339	A	358	MET	0	-0.001	-0.010	43.824	0.001	0.001	0.000	0.000	0.000	0.000
340	A	359	LEU	0	0.042	0.001	37.584	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	360	PRO	0	-0.018	-0.003	41.952	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	361	THR	0	0.035	0.015	43.823	0.000	0.000	0.000	0.000	0.000	0.000
343	A	362	PRO	0	0.084	0.035	40.661	0.001	0.001	0.000	0.000	0.000	0.000
344	A	363	SER	0	-0.019	0.016	42.268	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	364	GLU	-1	-0.874	-0.946	43.215	-0.078	-0.078	0.000	0.000	0.000	0.000
346	A	365	ASP	-1	-0.965	-1.003	40.907	-0.101	-0.101	0.000	0.000	0.000	0.000
347	A	366	GLN	0	0.018	-0.007	38.148	0.001	0.001	0.000	0.000	0.000	0.000
348	A	367	LEU	0	0.009	0.011	41.826	0.000	0.000	0.000	0.000	0.000	0.000
349	A	368	LYS	1	0.845	0.941	45.251	0.083	0.083	0.000	0.000	0.000	0.000
350	A	369	ILE	0	-0.093	-0.051	39.536	0.001	0.001	0.000	0.000	0.000	0.000
351	A	370	GLY	0	0.019	0.017	43.430	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	371	GLU	-1	-0.987	-0.987	45.028	-0.067	-0.067	0.000	0.000	0.000	0.000
353	A	372	GLU	-1	-0.899	-0.938	42.611	-0.097	-0.097	0.000	0.000	0.000	0.000
354	A	373	LYS	1	0.848	0.934	44.638	0.065	0.065	0.000	0.000	0.000	0.000
355	A	374	ILE	0	0.060	0.032	42.393	0.003	0.003	0.000	0.000	0.000	0.000
356	A	375	ARG	1	0.914	0.940	46.904	0.074	0.074	0.000	0.000	0.000	0.000
357	A	376	ARG	1	0.971	0.998	48.670	0.064	0.064	0.000	0.000	0.000	0.000
358	A	377	TRP	0	0.079	0.021	50.469	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	378	LEU	0	0.009	0.003	44.414	0.000	0.000	0.000	0.000	0.000	0.000
360	A	379	ALA	0	-0.016	-0.006	47.893	-0.002	-0.002	0.000	0.000	0.000	0.000
361	A	380	ALA	0	0.066	0.019	49.489	0.000	0.000	0.000	0.000	0.000	0.000
362	A	381	LEU	0	-0.036	-0.028	49.438	0.000	0.000	0.000	0.000	0.000	0.000
363	A	382	ASN	0	0.021	0.015	45.345	-0.003	-0.003	0.000	0.000	0.000	0.000
364	A	383	SER	0	-0.058	-0.036	48.807	0.001	0.001	0.000	0.000	0.000	0.000
365	A	384	MET	0	-0.024	0.033	51.585	0.003	0.003	0.000	0.000	0.000	0.000
366	A	385	THR	0	-0.001	0.007	51.552	-0.002	-0.002	0.000	0.000	0.000	0.000
367	A	386	TYR	0	0.047	0.001	49.399	0.000	0.000	0.000	0.000	0.000	0.000
368	A	387	LYS	1	0.959	0.973	51.269	0.067	0.067	0.000	0.000	0.000	0.000
369	A	388	GLU	-1	-0.876	-0.939	54.652	-0.059	-0.059	0.000	0.000	0.000	0.000
370	A	389	LEU	0	0.036	0.011	49.874	0.001	0.001	0.000	0.000	0.000	0.000
371	A	390	GLU	-1	-1.006	-1.006	53.211	-0.068	-0.068	0.000	0.000	0.000	0.000
372	A	391	ASN	0	-0.033	-0.018	55.576	0.002	0.002	0.000	0.000	0.000	0.000
373	A	392	PRO	0	0.053	-0.061	57.530	0.002	0.002	0.000	0.000	0.000	0.000
374	A	393	ASN	0	0.020	0.003	60.260	0.001	0.001	0.000	0.000	0.000	0.000
375	A	394	ILE	0	-0.004	0.012	60.779	0.002	0.002	0.000	0.000	0.000	0.000
376	A	395	ILE	0	-0.109	0.037	59.583	0.000	0.000	0.000	0.000	0.000	0.000
377	A	396	ASP	-1	-0.830	-0.908	63.274	-0.043	-0.043	0.000	0.000	0.000	0.000
378	A	397	LYS	1	0.978	0.951	64.757	0.039	0.039	0.000	0.000	0.000	0.000
379	A	398	SER	0	-0.012	0.001	65.645	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	399	ARG	1	0.935	0.967	60.810	0.049	0.049	0.000	0.000	0.000	0.000
381	A	400	MET	0	0.058	-0.002	60.767	-0.002	-0.002	0.000	0.000	0.000	0.000
382	A	401	ARG	1	0.965	0.989	61.182	0.043	0.043	0.000	0.000	0.000	0.000
383	A	402	ARG	1	0.963	1.010	58.312	0.056	0.056	0.000	0.000	0.000	0.000
384	A	403	ILE	0	-0.009	0.019	56.535	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	404	ALA	0	-0.018	0.019	56.108	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	405	GLU	-1	-0.939	-0.980	56.963	-0.053	-0.053	0.000	0.000	0.000	0.000
387	A	406	GLY	0	-0.022	-0.002	55.132	-0.001	-0.001	0.000	0.000	0.000	0.000
388	A	407	SER	0	-0.054	-0.046	52.372	-0.003	-0.003	0.000	0.000	0.000	0.000
389	A	408	GLY	0	-0.053	-0.035	52.516	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	409	LEU	0	-0.091	-0.031	52.966	0.000	0.000	0.000	0.000	0.000	0.000
391	A	410	GLU	-1	-0.839	-0.908	56.715	-0.049	-0.049	0.000	0.000	0.000	0.000
392	A	411	VAL	0	-0.098	-0.080	60.347	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	412	GLU	-1	-0.915	-0.962	62.626	-0.045	-0.045	0.000	0.000	0.000	0.000
394	A	413	GLU	-1	-0.817	-0.910	57.002	-0.060	-0.060	0.000	0.000	0.000	0.000
395	A	414	VAL	0	-0.031	-0.023	57.278	-0.002	-0.002	0.000	0.000	0.000	0.000
396	A	415	ARG	1	0.957	0.968	59.114	0.045	0.045	0.000	0.000	0.000	0.000
397	A	416	GLU	-1	-0.910	-0.935	59.518	-0.049	-0.049	0.000	0.000	0.000	0.000
398	A	417	LEU	0	-0.049	-0.015	53.782	-0.001	-0.001	0.000	0.000	0.000	0.000
399	A	418	LEU	0	-0.012	-0.029	57.826	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	419	GLU	-1	-0.943	-0.974	59.819	-0.047	-0.047	0.000	0.000	0.000	0.000
401	A	420	TRP	0	-0.022	-0.006	54.100	0.001	0.001	0.000	0.000	0.000	0.000
402	A	421	TYR	0	0.079	0.022	53.225	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	422	ASN	0	0.025	-0.008	57.886	-0.001	-0.001	0.000	0.000	0.000	0.000
404	A	423	ASN	0	0.034	0.027	61.129	0.002	0.002	0.000	0.000	0.000	0.000
405	A	424	MET	0	0.025	0.021	55.986	0.001	0.001	0.000	0.000	0.000	0.000
406	A	425	ASN	0	-0.029	-0.007	59.048	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	426	ARG	1	0.845	0.907	60.311	0.046	0.046	0.000	0.000	0.000	0.000
408	A	427	LEU	0	0.014	0.000	59.710	0.001	0.001	0.000	0.000	0.000	0.000
409	A	428	LEU	0	0.036	0.019	55.184	0.001	0.001	0.000	0.000	0.000	0.000
410	A	429	LYS	1	0.895	0.965	59.785	0.048	0.048	0.000	0.000	0.000	0.000
411	A	430	MET	0	-0.081	-0.030	62.967	0.001	0.001	0.000	0.000	0.000	0.000
412	A	431	VAL	0	-0.004	0.015	59.597	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)