FMO DATABASE

FMODB ID: 8233Y

Calculation Name: 4KK0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4KK0

Chain ID: A

ChEMBL ID:

UniProt ID: Q09778

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	412
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7186686.334431
FMO2-HF: Nuclear repulsion	7019102.399482
FMO2-HF: Total energy	-167583.934949
FMO2-MP2: Total energy	-168074.800032

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:0:MET)

Summations of interaction energy for fragment #1(A:0: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.
-6.208	-3.35	0.123	-1.134	-1.847	0.001

Interaction energy analysis for fragmet #1(A:0:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.031

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	2	PRO	0	0.108	0.049	3.535	-1.206	1.024	0.019	-0.873	-1.376	0.000
4	A	3	LEU	0	0.016	0.015	5.476	0.337	0.337	0.000	0.000	0.000	0.000
5	A	4	GLN	0	-0.042	-0.027	6.191	-0.282	-0.282	0.000	0.000	0.000	0.000
6	A	5	SER	0	0.028	0.019	6.077	0.005	0.005	0.000	0.000	0.000	0.000
7	A	6	LEU	0	0.059	0.050	8.767	0.328	0.328	0.000	0.000	0.000	0.000
8	A	7	VAL	0	0.010	-0.002	11.139	0.136	0.136	0.000	0.000	0.000	0.000
9	A	8	LYS	1	0.773	0.884	9.847	1.401	1.401	0.000	0.000	0.000	0.000
10	A	9	ALA	0	0.032	0.010	12.699	0.130	0.130	0.000	0.000	0.000	0.000
11	A	10	LEU	0	-0.027	-0.010	14.475	0.118	0.118	0.000	0.000	0.000	0.000
12	A	11	TRP	0	0.024	-0.010	16.020	0.072	0.072	0.000	0.000	0.000	0.000
13	A	12	ASN	0	-0.067	-0.025	14.967	-0.051	-0.051	0.000	0.000	0.000	0.000
14	A	13	VAL	0	0.040	0.017	18.140	0.058	0.058	0.000	0.000	0.000	0.000
15	A	14	LEU	0	-0.025	-0.013	20.581	0.050	0.050	0.000	0.000	0.000	0.000
16	A	15	HIS	0	-0.045	-0.004	20.420	0.066	0.066	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.812	-0.914	22.844	-0.312	-0.312	0.000	0.000	0.000	0.000
18	A	17	GLU	-1	-0.773	-0.883	25.437	-0.224	-0.224	0.000	0.000	0.000	0.000
19	A	18	GLU	-1	-0.928	-0.945	25.931	-0.309	-0.309	0.000	0.000	0.000	0.000
20	A	19	SER	0	-0.112	-0.078	26.892	0.013	0.013	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.924	-0.930	29.506	-0.196	-0.196	0.000	0.000	0.000	0.000
22	A	21	GLY	0	0.031	0.038	28.392	0.013	0.013	0.000	0.000	0.000	0.000
23	A	22	TYR	0	-0.055	-0.048	28.119	0.027	0.027	0.000	0.000	0.000	0.000
24	A	23	PRO	0	0.019	0.008	26.057	-0.017	-0.017	0.000	0.000	0.000	0.000
25	A	24	ASP	-1	-0.842	-0.891	21.999	-0.385	-0.385	0.000	0.000	0.000	0.000
26	A	25	LEU	0	0.014	0.002	19.990	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	26	THR	0	-0.050	-0.038	17.972	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	27	GLU	-1	-0.840	-0.911	13.692	-1.040	-1.040	0.000	0.000	0.000	0.000
29	A	28	LEU	0	0.018	0.008	13.974	-0.076	-0.076	0.000	0.000	0.000	0.000
30	A	29	ILE	0	0.027	0.002	14.356	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	30	ALA	0	0.029	0.024	12.870	0.037	0.037	0.000	0.000	0.000	0.000
32	A	31	GLU	-1	-0.919	-0.971	8.426	-1.969	-1.969	0.000	0.000	0.000	0.000
33	A	32	VAL	0	-0.023	0.000	10.180	0.077	0.077	0.000	0.000	0.000	0.000
34	A	33	GLU	-1	-0.909	-0.959	12.091	-0.128	-0.128	0.000	0.000	0.000	0.000
35	A	34	SER	0	-0.069	-0.038	6.702	0.286	0.286	0.000	0.000	0.000	0.000
36	A	35	TYR	0	-0.073	-0.071	7.788	0.390	0.390	0.000	0.000	0.000	0.000
37	A	36	GLN	0	0.011	-0.007	8.814	0.325	0.325	0.000	0.000	0.000	0.000
38	A	37	GLN	0	-0.058	-0.016	8.613	0.121	0.121	0.000	0.000	0.000	0.000
39	A	38	ARG	1	0.850	0.938	3.500	-4.204	-3.576	0.104	-0.261	-0.471	0.001
40	A	39	TYR	0	-0.063	-0.037	7.338	0.175	0.175	0.000	0.000	0.000	0.000
41	A	40	PRO	0	0.041	0.034	11.511	-0.145	-0.145	0.000	0.000	0.000	0.000
42	A	41	LYS	1	0.939	0.970	14.266	-0.299	-0.299	0.000	0.000	0.000	0.000
43	A	42	GLN	0	0.041	0.016	15.245	0.083	0.083	0.000	0.000	0.000	0.000
44	A	43	ASN	0	0.005	0.006	12.674	-0.051	-0.051	0.000	0.000	0.000	0.000
45	A	44	PRO	0	0.069	0.027	15.669	-0.059	-0.059	0.000	0.000	0.000	0.000
46	A	45	THR	0	0.007	-0.008	14.245	-0.038	-0.038	0.000	0.000	0.000	0.000
47	A	46	ASN	0	0.021	0.007	11.074	-0.051	-0.051	0.000	0.000	0.000	0.000
48	A	47	SER	0	0.047	0.057	14.434	-0.084	-0.084	0.000	0.000	0.000	0.000
49	A	48	GLN	0	0.024	-0.001	17.813	-0.055	-0.055	0.000	0.000	0.000	0.000
50	A	49	LYS	1	0.864	0.949	14.525	0.343	0.343	0.000	0.000	0.000	0.000
51	A	50	ILE	0	0.038	0.001	13.701	-0.043	-0.043	0.000	0.000	0.000	0.000
52	A	51	ARG	1	0.847	0.917	17.454	0.066	0.066	0.000	0.000	0.000	0.000
53	A	52	HIS	0	0.002	0.009	20.042	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	53	ILE	0	-0.059	-0.017	16.346	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	54	LEU	0	-0.016	-0.016	19.812	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.845	-0.920	22.386	-0.150	-0.150	0.000	0.000	0.000	0.000
57	A	56	GLU	-1	-0.897	-0.966	20.203	-0.355	-0.355	0.000	0.000	0.000	0.000
58	A	57	ILE	0	-0.025	-0.017	19.945	0.006	0.006	0.000	0.000	0.000	0.000
59	A	58	TYR	0	-0.050	-0.033	24.393	0.015	0.015	0.000	0.000	0.000	0.000
60	A	59	GLU	-1	-0.982	-0.986	27.731	-0.161	-0.161	0.000	0.000	0.000	0.000
61	A	60	LYS	1	0.751	0.893	25.161	0.299	0.299	0.000	0.000	0.000	0.000
62	A	61	THR	0	-0.037	-0.018	27.057	0.006	0.006	0.000	0.000	0.000	0.000
63	A	62	PRO	0	0.063	0.050	28.648	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	63	PHE	0	0.004	-0.022	30.564	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	64	ASN	0	0.000	-0.005	32.991	0.003	0.003	0.000	0.000	0.000	0.000
66	A	65	ASN	0	0.029	0.016	34.426	0.005	0.005	0.000	0.000	0.000	0.000
67	A	66	THR	0	0.036	0.003	34.606	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	67	ARG	1	0.861	0.902	30.665	0.210	0.210	0.000	0.000	0.000	0.000
69	A	68	ARG	1	0.914	0.944	30.250	0.185	0.185	0.000	0.000	0.000	0.000
70	A	69	ARG	1	0.807	0.917	29.698	0.108	0.108	0.000	0.000	0.000	0.000
71	A	70	ILE	0	-0.040	-0.024	29.600	0.000	0.000	0.000	0.000	0.000	0.000
72	A	71	LEU	0	0.044	0.036	24.318	0.003	0.003	0.000	0.000	0.000	0.000
73	A	72	TRP	0	0.015	-0.007	23.834	-0.012	-0.012	0.000	0.000	0.000	0.000
74	A	73	LEU	0	-0.072	-0.033	25.813	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	74	ALA	0	0.005	-0.003	25.176	0.004	0.004	0.000	0.000	0.000	0.000
76	A	75	VAL	0	0.048	0.024	20.295	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	76	LEU	0	0.016	0.005	21.380	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	77	LYS	1	0.771	0.886	22.726	0.186	0.186	0.000	0.000	0.000	0.000
79	A	78	THR	0	-0.065	-0.038	19.190	0.004	0.004	0.000	0.000	0.000	0.000
80	A	79	VAL	0	0.050	0.017	16.971	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	80	ILE	0	-0.006	0.013	18.578	0.030	0.030	0.000	0.000	0.000	0.000
82	A	81	PRO	0	0.013	0.005	18.567	0.023	0.023	0.000	0.000	0.000	0.000
83	A	82	LEU	0	-0.078	-0.036	14.010	0.038	0.038	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.094	-0.042	17.032	0.031	0.031	0.000	0.000	0.000	0.000
85	A	84	ILE	0	-0.024	0.004	19.747	0.020	0.020	0.000	0.000	0.000	0.000
86	A	85	LEU	0	-0.032	-0.021	22.202	-0.019	-0.019	0.000	0.000	0.000	0.000
87	A	86	ASP	-1	-0.756	-0.891	25.582	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	87	ARG	1	0.839	0.881	28.626	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	88	GLN	0	-0.059	-0.032	29.218	0.002	0.002	0.000	0.000	0.000	0.000
90	A	89	ALA	0	-0.003	-0.003	26.831	-0.009	-0.009	0.000	0.000	0.000	0.000
91	A	90	VAL	0	-0.026	-0.016	28.848	-0.012	-0.012	0.000	0.000	0.000	0.000
92	A	91	GLY	0	0.004	0.002	30.670	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.762	-0.861	27.598	-0.091	-0.091	0.000	0.000	0.000	0.000
94	A	93	TRP	0	0.028	0.006	23.504	-0.010	-0.010	0.000	0.000	0.000	0.000
95	A	94	TRP	0	-0.054	-0.016	30.423	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.853	-0.934	34.059	-0.072	-0.072	0.000	0.000	0.000	0.000
97	A	96	GLN	0	-0.068	-0.029	28.924	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	97	ILE	0	-0.008	-0.009	28.826	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	98	PHE	0	-0.012	-0.014	29.450	0.003	0.003	0.000	0.000	0.000	0.000
100	A	99	PHE	0	0.034	0.019	34.481	0.003	0.003	0.000	0.000	0.000	0.000
101	A	100	PRO	0	0.027	0.006	35.397	0.003	0.003	0.000	0.000	0.000	0.000
102	A	101	PHE	0	-0.017	-0.004	34.784	0.001	0.001	0.000	0.000	0.000	0.000
103	A	102	LEU	0	0.013	0.001	37.101	0.004	0.004	0.000	0.000	0.000	0.000
104	A	103	ASN	0	0.011	0.024	39.606	0.008	0.008	0.000	0.000	0.000	0.000
105	A	104	SER	0	-0.035	-0.018	40.750	0.003	0.003	0.000	0.000	0.000	0.000
106	A	105	PRO	0	0.003	0.042	39.209	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	106	THR	0	0.020	-0.007	36.299	0.002	0.002	0.000	0.000	0.000	0.000
108	A	107	GLN	0	0.024	0.022	39.062	0.000	0.000	0.000	0.000	0.000	0.000
109	A	108	LEU	0	-0.015	-0.015	36.599	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	109	LYS	1	0.957	0.978	37.104	0.069	0.069	0.000	0.000	0.000	0.000
111	A	110	PRO	0	0.048	0.010	33.128	0.002	0.002	0.000	0.000	0.000	0.000
112	A	111	VAL	0	0.043	0.043	32.384	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	112	PHE	0	0.031	0.013	32.816	0.000	0.000	0.000	0.000	0.000	0.000
114	A	113	SER	0	-0.023	-0.017	31.971	0.007	0.007	0.000	0.000	0.000	0.000
115	A	114	ASP	-1	-0.796	-0.892	28.392	-0.152	-0.152	0.000	0.000	0.000	0.000
116	A	115	LEU	0	0.009	-0.002	29.604	0.002	0.002	0.000	0.000	0.000	0.000
117	A	116	LYS	1	0.829	0.914	31.387	0.069	0.069	0.000	0.000	0.000	0.000
118	A	117	SER	0	-0.018	-0.015	27.535	0.008	0.008	0.000	0.000	0.000	0.000
119	A	118	ILE	0	-0.026	0.010	26.235	0.008	0.008	0.000	0.000	0.000	0.000
120	A	119	LEU	0	0.016	-0.006	28.235	0.010	0.010	0.000	0.000	0.000	0.000
121	A	120	PHE	0	-0.051	-0.037	31.026	0.010	0.010	0.000	0.000	0.000	0.000
122	A	121	TYR	0	0.015	0.037	22.510	0.005	0.005	0.000	0.000	0.000	0.000
123	A	122	ILE	0	-0.011	0.000	27.552	0.013	0.013	0.000	0.000	0.000	0.000
124	A	123	LEU	0	-0.027	-0.020	29.103	0.010	0.010	0.000	0.000	0.000	0.000
125	A	124	ILE	0	-0.088	-0.038	31.091	0.008	0.008	0.000	0.000	0.000	0.000
126	A	125	PHE	0	0.010	0.013	28.129	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	126	HIS	0	-0.050	-0.035	28.508	0.001	0.001	0.000	0.000	0.000	0.000
128	A	127	ASP	-1	-0.876	-0.942	25.560	0.109	0.109	0.000	0.000	0.000	0.000
129	A	128	GLU	-1	-0.813	-0.902	28.042	0.048	0.048	0.000	0.000	0.000	0.000
130	A	129	ASP	-1	-0.900	-0.948	26.961	0.100	0.100	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.864	-0.893	22.761	0.059	0.059	0.000	0.000	0.000	0.000
132	A	131	TRP	0	-0.069	-0.064	22.586	0.006	0.006	0.000	0.000	0.000	0.000
133	A	132	GLY	0	-0.013	-0.001	23.909	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	133	GLY	0	-0.010	-0.021	25.520	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	134	ASP	-1	-0.764	-0.880	29.204	0.040	0.040	0.000	0.000	0.000	0.000
136	A	135	LEU	0	-0.020	0.000	25.565	-0.011	-0.011	0.000	0.000	0.000	0.000
137	A	136	ARG	1	0.772	0.889	25.622	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	137	ARG	1	0.835	0.878	28.990	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	138	GLU	-1	-0.839	-0.901	32.072	0.006	0.006	0.000	0.000	0.000	0.000
140	A	139	CYS	0	-0.057	-0.008	29.325	-0.011	-0.011	0.000	0.000	0.000	0.000
141	A	140	ALA	0	-0.007	0.009	31.620	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	141	GLU	-1	-0.864	-0.942	33.446	0.003	0.003	0.000	0.000	0.000	0.000
143	A	142	GLU	-1	-0.863	-0.889	34.164	-0.030	-0.030	0.000	0.000	0.000	0.000
144	A	143	THR	0	-0.003	-0.028	32.799	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	144	ILE	0	-0.039	-0.014	35.297	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	145	THR	0	0.042	-0.001	38.211	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	146	ARG	1	0.853	0.927	36.261	0.046	0.046	0.000	0.000	0.000	0.000
148	A	147	LEU	0	-0.028	-0.020	36.211	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	148	VAL	0	-0.022	-0.010	40.233	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	149	ASP	-1	-0.801	-0.892	43.132	-0.027	-0.027	0.000	0.000	0.000	0.000
151	A	150	LEU	0	-0.060	-0.004	40.818	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	151	TYR	0	-0.080	-0.062	44.033	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	152	VAL	0	0.027	0.004	45.696	0.000	0.000	0.000	0.000	0.000	0.000
154	A	153	SER	0	0.002	0.000	46.865	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	154	LYS	1	0.870	0.925	44.610	0.056	0.056	0.000	0.000	0.000	0.000
156	A	155	ALA	0	-0.067	-0.036	48.856	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	156	ILE	0	-0.026	-0.008	51.233	0.002	0.002	0.000	0.000	0.000	0.000
158	A	157	GLU	-1	-0.886	-0.938	50.733	-0.036	-0.036	0.000	0.000	0.000	0.000
159	A	158	ASN	0	-0.030	-0.009	53.624	0.000	0.000	0.000	0.000	0.000	0.000
160	A	159	LEU	0	-0.080	-0.018	53.434	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	160	GLY	0	-0.003	0.012	52.794	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	161	ASH	0	-0.006	-0.008	54.438	0.002	0.002	0.000	0.000	0.000	0.000
163	A	162	VAL	0	-0.010	-0.025	52.913	0.000	0.000	0.000	0.000	0.000	0.000
164	A	163	GLH	0	-0.030	0.000	50.199	0.000	0.000	0.000	0.000	0.000	0.000
165	A	164	SER	0	0.090	0.015	50.868	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	165	GLN	0	0.051	0.004	51.621	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.852	-0.906	49.393	-0.059	-0.059	0.000	0.000	0.000	0.000
168	A	167	GLN	0	0.003	-0.001	46.341	0.001	0.001	0.000	0.000	0.000	0.000
169	A	168	ARG	1	0.891	0.947	46.974	0.043	0.043	0.000	0.000	0.000	0.000
170	A	169	ASN	0	0.008	-0.008	48.140	0.002	0.002	0.000	0.000	0.000	0.000
171	A	170	GLN	0	-0.012	-0.022	44.481	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	171	THR	0	-0.021	-0.015	43.186	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	172	ILE	0	0.002	-0.002	43.808	0.001	0.001	0.000	0.000	0.000	0.000
174	A	173	GLU	-1	-0.931	-0.946	44.399	-0.060	-0.060	0.000	0.000	0.000	0.000
175	A	174	CYS	0	-0.050	-0.032	39.996	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	175	LEU	0	0.038	0.009	40.460	0.001	0.001	0.000	0.000	0.000	0.000
177	A	176	VAL	0	0.029	0.021	42.363	0.003	0.003	0.000	0.000	0.000	0.000
178	A	177	ASN	0	-0.007	0.011	39.649	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	178	VAL	0	0.006	0.003	37.039	0.002	0.002	0.000	0.000	0.000	0.000
180	A	179	LEU	0	0.030	0.002	39.464	0.004	0.004	0.000	0.000	0.000	0.000
181	A	180	VAL	0	0.020	0.018	41.876	0.004	0.004	0.000	0.000	0.000	0.000
182	A	181	HIS	0	-0.012	-0.008	37.838	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	182	TYR	0	0.042	0.019	35.997	0.004	0.004	0.000	0.000	0.000	0.000
184	A	183	GLY	0	0.037	-0.002	39.107	0.005	0.005	0.000	0.000	0.000	0.000
185	A	184	ILE	0	-0.063	-0.037	40.573	0.003	0.003	0.000	0.000	0.000	0.000
186	A	185	GLN	0	-0.060	-0.031	35.452	0.006	0.006	0.000	0.000	0.000	0.000
187	A	186	ARG	1	0.906	0.971	34.015	0.000	0.000	0.000	0.000	0.000	0.000
188	A	187	PRO	0	0.091	0.061	40.414	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	188	LYS	1	0.819	0.917	41.532	-0.014	-0.014	0.000	0.000	0.000	0.000
190	A	189	GLU	-1	-0.788	-0.913	38.988	0.006	0.006	0.000	0.000	0.000	0.000
191	A	190	LEU	0	0.001	0.013	42.227	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	191	SER	0	-0.008	-0.027	43.653	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	192	SER	0	-0.034	-0.015	44.463	0.000	0.000	0.000	0.000	0.000	0.000
194	A	193	CYS	0	-0.043	-0.014	42.565	0.000	0.000	0.000	0.000	0.000	0.000
195	A	194	PHE	0	0.045	-0.003	45.331	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	195	CYS	0	-0.090	-0.037	48.324	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	196	HIS	0	0.018	0.016	46.436	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	197	HIS	0	0.008	-0.015	46.481	0.002	0.002	0.000	0.000	0.000	0.000
199	A	198	PHE	0	0.017	0.021	51.656	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	199	LEU	0	-0.015	-0.016	54.008	0.000	0.000	0.000	0.000	0.000	0.000
201	A	200	ASN	0	-0.002	0.009	54.922	0.000	0.000	0.000	0.000	0.000	0.000
202	A	201	PRO	0	0.072	0.037	56.661	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	202	PRO	0	0.010	0.001	56.960	0.000	0.000	0.000	0.000	0.000	0.000
204	A	203	THR	0	-0.045	-0.019	52.694	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	204	ARG	1	0.771	0.879	53.720	0.013	0.013	0.000	0.000	0.000	0.000
206	A	205	ILE	0	0.045	0.015	55.269	0.000	0.000	0.000	0.000	0.000	0.000
207	A	206	PRO	0	0.026	0.014	51.388	0.000	0.000	0.000	0.000	0.000	0.000
208	A	207	ILE	0	0.018	0.035	49.796	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	208	LEU	0	-0.010	-0.001	50.836	0.001	0.001	0.000	0.000	0.000	0.000
210	A	209	SER	0	-0.037	-0.012	52.505	0.000	0.000	0.000	0.000	0.000	0.000
211	A	210	VAL	0	0.014	0.011	46.043	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	211	MET	0	-0.012	-0.005	47.747	0.000	0.000	0.000	0.000	0.000	0.000
213	A	212	VAL	0	-0.016	-0.030	49.880	0.002	0.002	0.000	0.000	0.000	0.000
214	A	213	GLU	-1	-0.825	-0.888	47.868	-0.025	-0.025	0.000	0.000	0.000	0.000
215	A	214	VAL	0	-0.039	-0.015	44.835	0.000	0.000	0.000	0.000	0.000	0.000
216	A	215	ILE	0	0.008	0.013	47.198	0.001	0.001	0.000	0.000	0.000	0.000
217	A	216	ARG	1	0.906	0.949	49.771	0.022	0.022	0.000	0.000	0.000	0.000
218	A	217	ARG	1	0.792	0.890	45.426	0.027	0.027	0.000	0.000	0.000	0.000
219	A	218	GLN	0	-0.050	-0.007	47.718	0.002	0.002	0.000	0.000	0.000	0.000
220	A	219	GLY	0	0.019	0.031	44.779	0.001	0.001	0.000	0.000	0.000	0.000
221	A	220	PRO	0	-0.008	-0.011	41.883	0.002	0.002	0.000	0.000	0.000	0.000
222	A	221	ARG	1	0.917	0.933	39.578	-0.010	-0.010	0.000	0.000	0.000	0.000
223	A	222	LEU	0	0.047	0.042	45.532	0.000	0.000	0.000	0.000	0.000	0.000
224	A	223	TYR	0	0.049	0.023	45.665	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.880	-0.945	43.760	0.014	0.014	0.000	0.000	0.000	0.000
226	A	225	ILE	0	-0.018	-0.002	47.980	0.000	0.000	0.000	0.000	0.000	0.000
227	A	226	PRO	0	0.003	-0.005	49.595	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	227	GLN	0	0.000	0.007	47.400	0.000	0.000	0.000	0.000	0.000	0.000
229	A	228	THR	0	-0.039	-0.023	47.181	0.000	0.000	0.000	0.000	0.000	0.000
230	A	229	GLY	0	0.029	0.017	49.978	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	230	PHE	0	0.050	0.018	50.868	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	231	TYR	0	-0.018	-0.018	52.990	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	232	ASP	-1	-0.738	-0.855	55.454	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	233	LEU	0	0.029	0.012	54.264	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	234	VAL	0	0.016	0.024	55.261	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	235	LEU	0	-0.026	0.000	58.112	0.000	0.000	0.000	0.000	0.000	0.000
237	A	236	LYS	1	0.843	0.920	59.962	0.002	0.002	0.000	0.000	0.000	0.000
238	A	237	CYS	0	-0.047	-0.026	59.590	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	238	ALA	0	0.025	0.008	61.690	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	239	GLU	-1	-0.871	-0.928	63.806	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	240	PHE	0	-0.031	-0.022	64.496	0.000	0.000	0.000	0.000	0.000	0.000
242	A	241	ASP	-1	-0.718	-0.820	61.938	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	242	THR	0	0.023	-0.020	65.536	0.001	0.001	0.000	0.000	0.000	0.000
244	A	243	SER	0	-0.067	-0.029	63.564	0.000	0.000	0.000	0.000	0.000	0.000
245	A	244	PRO	0	0.043	0.009	64.546	0.000	0.000	0.000	0.000	0.000	0.000
246	A	245	ILE	0	0.028	0.021	59.899	0.000	0.000	0.000	0.000	0.000	0.000
247	A	246	LEU	0	0.022	0.011	58.443	0.000	0.000	0.000	0.000	0.000	0.000
248	A	247	LEU	0	0.001	0.001	60.466	0.001	0.001	0.000	0.000	0.000	0.000
249	A	248	SER	0	-0.024	-0.012	61.960	0.001	0.001	0.000	0.000	0.000	0.000
250	A	249	TYR	0	0.026	0.011	55.139	0.000	0.000	0.000	0.000	0.000	0.000
251	A	250	ALA	0	-0.012	-0.010	57.930	0.001	0.001	0.000	0.000	0.000	0.000
252	A	251	LEU	0	-0.037	-0.021	59.216	0.001	0.001	0.000	0.000	0.000	0.000
253	A	252	SER	0	0.031	0.000	57.596	0.001	0.001	0.000	0.000	0.000	0.000
254	A	253	PHE	0	0.000	-0.001	51.244	0.001	0.001	0.000	0.000	0.000	0.000
255	A	254	ILE	0	-0.016	-0.024	56.120	0.001	0.001	0.000	0.000	0.000	0.000
256	A	255	LEU	0	0.001	-0.010	58.466	0.002	0.002	0.000	0.000	0.000	0.000
257	A	256	MET	0	-0.027	0.001	54.265	0.000	0.000	0.000	0.000	0.000	0.000
258	A	257	ILE	0	0.003	0.009	52.364	0.001	0.001	0.000	0.000	0.000	0.000
259	A	258	LEU	0	-0.013	-0.002	55.009	0.002	0.002	0.000	0.000	0.000	0.000
260	A	259	SER	0	-0.011	-0.015	55.716	0.001	0.001	0.000	0.000	0.000	0.000
261	A	260	HIS	0	-0.085	-0.044	51.230	0.003	0.003	0.000	0.000	0.000	0.000
262	A	261	ILE	0	0.028	0.026	53.943	0.002	0.002	0.000	0.000	0.000	0.000
263	A	262	CYS	0	-0.067	-0.034	56.504	0.001	0.001	0.000	0.000	0.000	0.000
264	A	263	ASN	0	-0.040	-0.009	57.059	0.001	0.001	0.000	0.000	0.000	0.000
265	A	264	SER	0	0.076	0.027	56.607	0.000	0.000	0.000	0.000	0.000	0.000
266	A	265	LEU	0	-0.011	0.007	58.924	-0.001	-0.001	0.000	0.000	0.000	0.000
267	A	266	ASP	-1	-0.815	-0.899	62.011	0.007	0.007	0.000	0.000	0.000	0.000
268	A	267	ASP	-1	-0.880	-0.928	60.828	0.008	0.008	0.000	0.000	0.000	0.000
269	A	268	SER	0	-0.063	-0.052	61.653	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	269	LEU	0	0.015	0.031	63.990	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	270	TYR	0	0.058	0.013	66.905	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	271	ARG	1	0.823	0.896	61.492	0.000	0.000	0.000	0.000	0.000	0.000
273	A	272	LEU	0	0.043	0.023	62.634	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	273	PHE	0	-0.021	0.003	66.709	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	274	CYS	0	-0.045	-0.030	69.595	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	275	ILE	0	0.004	0.006	64.004	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	276	TYR	0	0.015	-0.009	68.272	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	277	LEU	0	-0.055	-0.026	69.989	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	278	ARG	1	0.777	0.878	67.241	0.009	0.009	0.000	0.000	0.000	0.000
280	A	279	PHE	0	0.003	-0.008	64.630	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	280	SER	0	-0.030	-0.002	70.290	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	281	MET	0	-0.097	-0.034	73.256	0.000	0.000	0.000	0.000	0.000	0.000
283	A	282	ILE	0	-0.008	0.014	69.980	0.000	0.000	0.000	0.000	0.000	0.000
284	A	283	ASP	-1	-0.801	-0.895	73.810	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	284	PRO	0	-0.068	-0.039	75.355	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	285	THR	0	-0.032	-0.009	76.224	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	286	SER	0	-0.091	-0.066	76.675	0.000	0.000	0.000	0.000	0.000	0.000
288	A	287	GLY	0	0.004	0.023	72.705	0.000	0.000	0.000	0.000	0.000	0.000
289	A	288	PHE	0	0.023	0.004	67.565	0.001	0.001	0.000	0.000	0.000	0.000
290	A	289	PRO	0	0.042	0.023	72.093	0.000	0.000	0.000	0.000	0.000	0.000
291	A	290	SER	0	0.040	0.020	72.453	0.000	0.000	0.000	0.000	0.000	0.000
292	A	291	SER	0	-0.025	-0.011	70.500	0.001	0.001	0.000	0.000	0.000	0.000
293	A	292	THR	0	-0.020	-0.012	72.964	0.000	0.000	0.000	0.000	0.000	0.000
294	A	293	ALA	0	0.013	-0.033	70.387	0.001	0.001	0.000	0.000	0.000	0.000
295	A	294	SER	0	0.013	0.053	67.106	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	295	GLY	0	-0.012	-0.007	66.952	0.001	0.001	0.000	0.000	0.000	0.000
297	A	296	ASN	0	-0.043	-0.047	61.384	0.000	0.000	0.000	0.000	0.000	0.000
298	A	297	TRP	0	-0.057	-0.016	58.817	0.000	0.000	0.000	0.000	0.000	0.000
299	A	298	GLU	-1	-0.876	-0.937	62.437	-0.015	-0.015	0.000	0.000	0.000	0.000
300	A	299	VAL	0	-0.012	-0.005	63.273	0.000	0.000	0.000	0.000	0.000	0.000
301	A	300	PHE	0	0.015	0.009	61.102	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	301	HIS	0	0.029	-0.006	63.965	0.000	0.000	0.000	0.000	0.000	0.000
303	A	302	ASP	-1	-0.774	-0.872	64.803	-0.020	-0.020	0.000	0.000	0.000	0.000
304	A	303	PHE	0	-0.032	-0.019	65.362	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	304	MET	0	-0.021	-0.004	64.214	0.001	0.001	0.000	0.000	0.000	0.000
306	A	305	SER	0	-0.012	0.006	66.249	0.000	0.000	0.000	0.000	0.000	0.000
307	A	306	THR	0	-0.012	0.001	68.222	0.000	0.000	0.000	0.000	0.000	0.000
308	A	327	GLY	0	0.032	0.008	54.297	0.000	0.000	0.000	0.000	0.000	0.000
309	A	328	SER	0	-0.016	-0.014	55.143	0.000	0.000	0.000	0.000	0.000	0.000
310	A	329	SER	0	-0.016	-0.019	55.951	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	330	GLN	0	-0.037	-0.014	56.899	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	331	PRO	0	-0.001	-0.011	54.089	0.000	0.000	0.000	0.000	0.000	0.000
313	A	332	ASP	-1	-0.874	-0.940	56.651	-0.022	-0.022	0.000	0.000	0.000	0.000
314	A	333	TYR	0	-0.043	-0.022	53.716	0.001	0.001	0.000	0.000	0.000	0.000
315	A	334	LEU	0	-0.034	-0.021	56.099	0.001	0.001	0.000	0.000	0.000	0.000
316	A	335	GLU	-1	-0.797	-0.880	59.796	-0.019	-0.019	0.000	0.000	0.000	0.000
317	A	336	SER	0	-0.142	-0.062	61.348	0.001	0.001	0.000	0.000	0.000	0.000
318	A	337	LEU	0	-0.009	0.007	58.164	0.001	0.001	0.000	0.000	0.000	0.000
319	A	338	ASP	-1	-0.723	-0.830	62.675	-0.010	-0.010	0.000	0.000	0.000	0.000
320	A	339	TYR	0	0.050	0.002	66.054	0.001	0.001	0.000	0.000	0.000	0.000
321	A	340	SER	0	-0.102	-0.078	68.217	0.001	0.001	0.000	0.000	0.000	0.000
322	A	341	GLN	0	0.063	0.017	64.087	0.001	0.001	0.000	0.000	0.000	0.000
323	A	342	LEU	0	-0.003	0.014	64.491	0.001	0.001	0.000	0.000	0.000	0.000
324	A	343	PHE	0	0.007	-0.008	66.535	0.001	0.001	0.000	0.000	0.000	0.000
325	A	344	SER	0	-0.011	-0.011	67.193	0.001	0.001	0.000	0.000	0.000	0.000
326	A	345	ILE	0	-0.021	-0.006	61.995	0.001	0.001	0.000	0.000	0.000	0.000
327	A	346	LEU	0	0.004	0.006	66.161	0.001	0.001	0.000	0.000	0.000	0.000
328	A	347	TYR	0	-0.025	-0.033	68.491	0.001	0.001	0.000	0.000	0.000	0.000
329	A	348	ALA	0	-0.008	-0.010	67.104	0.001	0.001	0.000	0.000	0.000	0.000
330	A	349	LEU	0	-0.020	-0.001	63.374	0.001	0.001	0.000	0.000	0.000	0.000
331	A	350	TYR	0	-0.078	-0.068	65.887	0.001	0.001	0.000	0.000	0.000	0.000
332	A	351	PRO	0	0.007	0.024	70.713	0.000	0.000	0.000	0.000	0.000	0.000
333	A	352	ILE	0	-0.043	-0.005	73.822	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	353	ASN	0	-0.039	-0.037	73.276	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	354	PHE	0	0.010	0.016	72.152	0.000	0.000	0.000	0.000	0.000	0.000
336	A	355	LEU	0	-0.011	-0.027	74.186	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	356	GLU	-1	-0.829	-0.897	77.633	0.001	0.001	0.000	0.000	0.000	0.000
338	A	357	PHE	0	-0.016	-0.025	74.121	0.000	0.000	0.000	0.000	0.000	0.000
339	A	358	LEU	0	-0.018	-0.010	74.848	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	359	ARG	1	0.855	0.913	78.330	0.000	0.000	0.000	0.000	0.000	0.000
341	A	360	ASP	-1	-0.880	-0.940	81.018	-0.001	-0.001	0.000	0.000	0.000	0.000
342	A	361	PRO	0	0.037	0.041	77.221	0.000	0.000	0.000	0.000	0.000	0.000
343	A	362	LYS	1	0.967	0.969	78.678	0.004	0.004	0.000	0.000	0.000	0.000
344	A	363	LEU	0	-0.002	0.007	80.660	0.001	0.001	0.000	0.000	0.000	0.000
345	A	364	TYR	0	-0.035	-0.041	74.112	0.001	0.001	0.000	0.000	0.000	0.000
346	A	365	ALA	0	0.000	0.002	76.467	0.001	0.001	0.000	0.000	0.000	0.000
347	A	366	SER	0	-0.026	-0.010	77.392	0.001	0.001	0.000	0.000	0.000	0.000
348	A	367	LYS	1	0.840	0.933	79.540	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	368	HIS	1	0.814	0.898	74.227	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	369	ASN	0	-0.027	0.001	72.701	0.000	0.000	0.000	0.000	0.000	0.000
351	A	370	PHE	0	0.008	0.008	72.172	0.000	0.000	0.000	0.000	0.000	0.000
352	A	371	GLN	0	-0.001	-0.006	73.554	0.000	0.000	0.000	0.000	0.000	0.000
353	A	372	ILE	0	-0.020	0.001	73.952	0.000	0.000	0.000	0.000	0.000	0.000
354	A	373	ARG	1	0.882	0.944	68.152	0.003	0.003	0.000	0.000	0.000	0.000
355	A	374	TYR	0	0.018	-0.015	69.446	0.000	0.000	0.000	0.000	0.000	0.000
356	A	375	SER	0	-0.051	-0.018	76.253	0.001	0.001	0.000	0.000	0.000	0.000
357	A	376	PHE	0	0.010	-0.006	78.053	0.000	0.000	0.000	0.000	0.000	0.000
358	A	377	ASN	0	0.053	0.023	80.051	0.001	0.001	0.000	0.000	0.000	0.000
359	A	378	GLN	0	0.068	0.007	81.562	0.000	0.000	0.000	0.000	0.000	0.000
360	A	379	GLU	-1	-0.853	-0.916	83.260	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	380	LEU	0	-0.004	0.021	80.232	0.000	0.000	0.000	0.000	0.000	0.000
362	A	381	LEU	0	0.009	-0.007	76.668	0.000	0.000	0.000	0.000	0.000	0.000
363	A	382	SER	0	0.004	-0.004	79.649	0.000	0.000	0.000	0.000	0.000	0.000
364	A	383	THR	0	0.006	-0.006	81.924	0.000	0.000	0.000	0.000	0.000	0.000
365	A	384	LYS	1	0.840	0.918	75.192	0.009	0.009	0.000	0.000	0.000	0.000
366	A	385	SER	0	-0.021	-0.039	76.909	0.000	0.000	0.000	0.000	0.000	0.000
367	A	386	ASP	-1	-0.923	-0.944	77.886	-0.004	-0.004	0.000	0.000	0.000	0.000
368	A	387	GLY	0	0.032	0.014	78.985	0.000	0.000	0.000	0.000	0.000	0.000
369	A	388	LEU	0	-0.059	-0.027	72.480	0.000	0.000	0.000	0.000	0.000	0.000
370	A	389	LEU	0	0.008	0.019	75.579	0.000	0.000	0.000	0.000	0.000	0.000
371	A	390	GLY	0	0.038	0.021	77.332	0.000	0.000	0.000	0.000	0.000	0.000
372	A	391	ARG	1	0.845	0.925	74.028	0.007	0.007	0.000	0.000	0.000	0.000
373	A	392	HIS	0	-0.037	-0.009	71.403	0.000	0.000	0.000	0.000	0.000	0.000
374	A	393	LEU	0	0.026	0.021	73.615	0.000	0.000	0.000	0.000	0.000	0.000
375	A	394	ALA	0	0.054	0.031	75.922	0.000	0.000	0.000	0.000	0.000	0.000
376	A	395	HIS	0	-0.021	-0.010	70.631	0.001	0.001	0.000	0.000	0.000	0.000
377	A	396	SER	0	0.023	0.000	74.107	0.000	0.000	0.000	0.000	0.000	0.000
378	A	397	ASN	0	0.027	-0.004	71.855	0.001	0.001	0.000	0.000	0.000	0.000
379	A	398	PHE	0	0.020	0.016	75.617	0.000	0.000	0.000	0.000	0.000	0.000
380	A	399	LEU	0	-0.070	-0.024	78.677	0.000	0.000	0.000	0.000	0.000	0.000
381	A	400	LYS	1	0.868	0.932	73.920	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	401	TYR	0	-0.023	0.002	72.254	0.000	0.000	0.000	0.000	0.000	0.000
383	A	402	THR	0	0.043	0.029	77.158	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	403	ALA	0	0.067	0.020	76.775	0.000	0.000	0.000	0.000	0.000	0.000
385	A	404	GLU	-1	-0.842	-0.933	75.596	0.005	0.005	0.000	0.000	0.000	0.000
386	A	405	THR	0	-0.016	-0.019	74.646	0.000	0.000	0.000	0.000	0.000	0.000
387	A	406	GLU	-1	-0.748	-0.846	71.817	0.004	0.004	0.000	0.000	0.000	0.000
388	A	407	LEU	0	0.013	0.021	70.522	0.000	0.000	0.000	0.000	0.000	0.000
389	A	408	THR	0	-0.064	-0.027	69.580	0.001	0.001	0.000	0.000	0.000	0.000
390	A	409	ASP	-1	-0.849	-0.936	70.562	0.011	0.011	0.000	0.000	0.000	0.000
391	A	410	LYS	1	0.943	0.955	64.889	-0.010	-0.010	0.000	0.000	0.000	0.000
392	A	411	SER	0	0.013	0.023	65.960	0.000	0.000	0.000	0.000	0.000	0.000
393	A	412	ARG	1	0.823	0.901	67.364	-0.007	-0.007	0.000	0.000	0.000	0.000
394	A	413	TRP	0	-0.033	-0.024	62.912	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	414	THR	0	0.053	0.048	62.751	0.001	0.001	0.000	0.000	0.000	0.000
396	A	415	ARG	1	0.876	0.925	63.766	-0.006	-0.006	0.000	0.000	0.000	0.000
397	A	416	LEU	0	-0.004	-0.006	60.553	0.000	0.000	0.000	0.000	0.000	0.000
398	A	417	ASP	-1	-0.828	-0.918	58.319	0.012	0.012	0.000	0.000	0.000	0.000
399	A	418	SER	0	-0.045	-0.019	60.437	0.001	0.001	0.000	0.000	0.000	0.000
400	A	419	ILE	0	-0.073	-0.049	62.795	0.000	0.000	0.000	0.000	0.000	0.000
401	A	420	ALA	0	0.027	0.026	57.817	-0.001	-0.001	0.000	0.000	0.000	0.000
402	A	421	VAL	0	0.032	0.020	57.736	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	422	VAL	0	0.011	0.014	59.289	0.000	0.000	0.000	0.000	0.000	0.000
404	A	423	ALA	0	0.008	0.005	60.232	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	424	LEU	0	0.010	0.008	53.463	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	425	CYS	0	-0.008	-0.003	57.338	0.000	0.000	0.000	0.000	0.000	0.000
407	A	426	ASN	0	-0.050	-0.024	58.935	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	427	SER	0	-0.086	-0.057	56.323	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	428	LEU	0	0.003	-0.004	52.925	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	429	ASN	0	-0.064	-0.013	56.558	0.000	0.000	0.000	0.000	0.000	0.000
411	A	430	ALA	0	-0.009	0.009	58.048	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	431	VAL	0	-0.012	-0.011	59.724	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:MET)