FMO DATABASE

FMODB ID: K97M3

Calculation Name: 4DYS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DYS

Chain ID: A

ChEMBL ID:

UniProt ID: G8XKZ6

Base Structure: X-ray

Registration Date: 2023-06-21

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	452
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8263859.883304
FMO2-HF: Nuclear repulsion	8081815.309883
FMO2-HF: Total energy	-182044.573421
FMO2-MP2: Total energy	-182562.686885

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:31:GLY)

Summations of interaction energy for fragment #1(A:31: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.
2.68	5.501	0.428	-1.433	-1.817	0.002

Interaction energy analysis for fragmet #1(A:31:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.084 / q_NPA : 0.039

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	33	ALA	0	0.119	0.055	3.892	-0.383	0.988	-0.003	-0.730	-0.638	0.002
4	A	34	SER	0	-0.052	-0.017	2.588	0.637	1.594	0.421	-0.543	-0.836	0.000
5	A	35	VAL	0	-0.025	-0.025	3.274	1.105	1.598	0.010	-0.160	-0.343	0.000
6	A	36	GLY	0	0.058	0.025	5.764	0.868	0.868	0.000	0.000	0.000	0.000
7	A	37	ARG	1	0.994	1.005	6.749	1.804	1.804	0.000	0.000	0.000	0.000
8	A	38	MET	0	-0.051	0.006	8.414	0.334	0.334	0.000	0.000	0.000	0.000
9	A	39	ILE	0	-0.048	-0.027	9.722	0.236	0.236	0.000	0.000	0.000	0.000
10	A	40	GLY	0	0.053	0.030	11.824	0.173	0.173	0.000	0.000	0.000	0.000
11	A	41	GLY	0	0.020	0.024	13.017	0.129	0.129	0.000	0.000	0.000	0.000
12	A	42	ILE	0	-0.041	-0.034	12.983	0.112	0.112	0.000	0.000	0.000	0.000
13	A	43	GLY	0	0.020	0.004	16.015	0.076	0.076	0.000	0.000	0.000	0.000
14	A	44	ARG	1	0.827	0.884	13.775	0.739	0.739	0.000	0.000	0.000	0.000
15	A	45	PHE	0	-0.008	-0.010	18.736	0.054	0.054	0.000	0.000	0.000	0.000
16	A	46	TYR	0	-0.044	-0.043	20.309	0.041	0.041	0.000	0.000	0.000	0.000
17	A	47	ILE	0	0.035	0.022	21.431	0.032	0.032	0.000	0.000	0.000	0.000
18	A	48	GLN	0	0.022	0.012	23.484	0.032	0.032	0.000	0.000	0.000	0.000
19	A	49	MET	0	-0.035	-0.013	24.318	0.028	0.028	0.000	0.000	0.000	0.000
20	A	50	CYS	0	-0.056	-0.017	25.980	0.022	0.022	0.000	0.000	0.000	0.000
21	A	51	THR	0	0.047	0.026	28.199	0.015	0.015	0.000	0.000	0.000	0.000
22	A	52	GLU	-1	-0.826	-0.900	28.981	-0.139	-0.139	0.000	0.000	0.000	0.000
23	A	53	LEU	0	-0.057	-0.028	29.379	0.015	0.015	0.000	0.000	0.000	0.000
24	A	54	LYS	1	0.829	0.921	32.322	0.157	0.157	0.000	0.000	0.000	0.000
25	A	55	LEU	0	-0.052	-0.020	29.380	0.008	0.008	0.000	0.000	0.000	0.000
26	A	56	SER	0	0.045	0.026	32.750	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	57	ASP	-1	-0.818	-0.907	29.960	-0.211	-0.211	0.000	0.000	0.000	0.000
28	A	58	TYR	0	-0.018	-0.010	30.299	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	59	ASP	-1	-0.758	-0.893	31.805	-0.145	-0.145	0.000	0.000	0.000	0.000
30	A	60	GLY	0	0.030	0.023	28.542	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	61	ARG	1	0.866	0.935	26.943	0.177	0.177	0.000	0.000	0.000	0.000
32	A	62	LEU	0	-0.025	0.018	28.029	0.000	0.000	0.000	0.000	0.000	0.000
33	A	63	ILE	0	0.010	-0.016	24.750	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	64	GLN	0	-0.036	-0.043	26.961	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	65	ASN	0	0.050	0.012	29.042	0.011	0.011	0.000	0.000	0.000	0.000
36	A	66	SER	0	0.014	-0.002	22.706	-0.013	-0.013	0.000	0.000	0.000	0.000
37	A	67	ILE	0	-0.029	-0.012	24.487	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	68	THR	0	-0.033	-0.024	25.601	0.004	0.004	0.000	0.000	0.000	0.000
39	A	69	ILE	0	0.072	0.033	23.626	0.004	0.004	0.000	0.000	0.000	0.000
40	A	70	GLU	-1	-0.748	-0.837	20.532	-0.290	-0.290	0.000	0.000	0.000	0.000
41	A	71	ARG	1	0.879	0.922	22.822	0.136	0.136	0.000	0.000	0.000	0.000
42	A	72	MET	0	-0.036	0.015	25.260	0.011	0.011	0.000	0.000	0.000	0.000
43	A	73	VAL	0	0.058	0.027	20.525	0.013	0.013	0.000	0.000	0.000	0.000
44	A	74	LEU	0	-0.015	-0.005	19.129	0.010	0.010	0.000	0.000	0.000	0.000
45	A	75	SER	0	-0.082	-0.047	22.614	0.022	0.022	0.000	0.000	0.000	0.000
46	A	76	ALA	0	0.019	0.015	24.501	0.016	0.016	0.000	0.000	0.000	0.000
47	A	77	PHE	0	0.045	0.034	20.871	0.004	0.004	0.000	0.000	0.000	0.000
48	A	78	ASP	-1	-0.857	-0.887	22.811	-0.098	-0.098	0.000	0.000	0.000	0.000
49	A	79	GLU	-1	-0.774	-0.863	24.608	-0.090	-0.090	0.000	0.000	0.000	0.000
50	A	80	ARG	1	0.739	0.870	22.931	0.085	0.085	0.000	0.000	0.000	0.000
51	A	81	ARG	1	0.885	0.927	25.573	0.099	0.099	0.000	0.000	0.000	0.000
52	A	95	PRO	0	0.072	0.015	36.466	0.002	0.002	0.000	0.000	0.000	0.000
53	A	96	LYS	1	0.808	0.911	33.012	0.091	0.091	0.000	0.000	0.000	0.000
54	A	97	LYS	1	0.887	0.923	32.888	0.088	0.088	0.000	0.000	0.000	0.000
55	A	98	THR	0	-0.049	-0.025	28.291	0.005	0.005	0.000	0.000	0.000	0.000
56	A	99	GLY	0	0.044	0.009	31.321	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	100	GLY	0	-0.023	-0.005	31.475	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	101	PRO	0	-0.034	-0.010	32.476	0.001	0.001	0.000	0.000	0.000	0.000
59	A	102	ILE	0	0.022	0.025	29.955	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	103	TYR	0	-0.007	-0.010	33.063	0.014	0.014	0.000	0.000	0.000	0.000
61	A	104	ARG	1	0.851	0.904	34.444	0.119	0.119	0.000	0.000	0.000	0.000
62	A	105	ARG	1	0.775	0.873	36.998	0.114	0.114	0.000	0.000	0.000	0.000
63	A	106	VAL	0	-0.032	-0.003	39.038	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	107	ASP	-1	-0.852	-0.926	42.154	-0.080	-0.080	0.000	0.000	0.000	0.000
65	A	108	GLY	0	0.055	0.050	43.540	0.004	0.004	0.000	0.000	0.000	0.000
66	A	109	LYS	1	0.806	0.875	42.759	0.070	0.070	0.000	0.000	0.000	0.000
67	A	110	TRP	0	-0.035	-0.027	34.132	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	111	MET	0	0.049	0.036	39.971	0.007	0.007	0.000	0.000	0.000	0.000
69	A	112	ARG	1	0.839	0.886	37.363	0.085	0.085	0.000	0.000	0.000	0.000
70	A	113	GLU	-1	-0.778	-0.865	37.517	-0.106	-0.106	0.000	0.000	0.000	0.000
71	A	114	LEU	0	-0.054	-0.025	36.012	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	115	ILE	0	0.009	0.016	31.707	0.004	0.004	0.000	0.000	0.000	0.000
73	A	116	LEU	0	0.001	-0.022	34.265	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	117	TYR	0	0.007	-0.026	30.478	0.002	0.002	0.000	0.000	0.000	0.000
75	A	118	ASP	-1	-0.794	-0.885	32.216	-0.096	-0.096	0.000	0.000	0.000	0.000
76	A	119	LYS	1	0.905	0.946	28.423	0.092	0.092	0.000	0.000	0.000	0.000
77	A	120	GLU	-1	-0.825	-0.882	27.465	-0.113	-0.113	0.000	0.000	0.000	0.000
78	A	121	GLU	-1	-0.754	-0.841	27.574	-0.150	-0.150	0.000	0.000	0.000	0.000
79	A	122	ILE	0	0.003	0.002	24.535	-0.016	-0.016	0.000	0.000	0.000	0.000
80	A	123	ARG	1	0.756	0.840	23.162	0.102	0.102	0.000	0.000	0.000	0.000
81	A	124	ARG	1	0.768	0.843	22.714	0.112	0.112	0.000	0.000	0.000	0.000
82	A	125	VAL	0	0.054	0.021	23.335	-0.021	-0.021	0.000	0.000	0.000	0.000
83	A	126	TRP	0	-0.060	-0.042	15.297	-0.042	-0.042	0.000	0.000	0.000	0.000
84	A	127	ARG	1	0.855	0.892	18.720	0.142	0.142	0.000	0.000	0.000	0.000
85	A	128	GLN	0	0.014	0.021	18.914	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	129	ALA	0	-0.013	0.015	18.570	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	130	ASN	0	-0.085	-0.057	14.301	-0.154	-0.154	0.000	0.000	0.000	0.000
88	A	131	ASN	0	0.019	0.005	13.550	0.022	0.022	0.000	0.000	0.000	0.000
89	A	132	GLY	0	0.062	0.041	16.710	0.028	0.028	0.000	0.000	0.000	0.000
90	A	133	GLU	-1	-0.968	-0.975	11.830	-0.532	-0.532	0.000	0.000	0.000	0.000
91	A	134	ASP	-1	-0.805	-0.891	16.049	-0.203	-0.203	0.000	0.000	0.000	0.000
92	A	135	ALA	0	0.037	0.036	12.633	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	136	THR	0	0.044	0.009	13.545	-0.054	-0.054	0.000	0.000	0.000	0.000
94	A	137	ALA	0	-0.005	0.010	9.139	0.040	0.040	0.000	0.000	0.000	0.000
95	A	138	GLY	0	0.088	0.025	11.256	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	139	LEU	0	0.031	0.021	13.067	0.043	0.043	0.000	0.000	0.000	0.000
97	A	140	THR	0	-0.054	-0.056	12.546	0.064	0.064	0.000	0.000	0.000	0.000
98	A	141	HIS	0	0.027	0.024	10.981	0.083	0.083	0.000	0.000	0.000	0.000
99	A	142	ILE	0	0.048	0.030	13.482	0.040	0.040	0.000	0.000	0.000	0.000
100	A	143	MET	0	-0.053	-0.016	17.139	0.042	0.042	0.000	0.000	0.000	0.000
101	A	144	ILE	0	-0.035	-0.022	13.111	0.043	0.043	0.000	0.000	0.000	0.000
102	A	145	TRP	0	0.025	0.011	16.896	0.033	0.033	0.000	0.000	0.000	0.000
103	A	146	HIS	0	-0.021	-0.039	18.480	0.044	0.044	0.000	0.000	0.000	0.000
104	A	147	SER	0	-0.059	-0.030	19.989	0.029	0.029	0.000	0.000	0.000	0.000
105	A	148	ASN	0	-0.013	-0.003	17.356	0.041	0.041	0.000	0.000	0.000	0.000
106	A	149	LEU	0	0.028	0.018	21.422	0.016	0.016	0.000	0.000	0.000	0.000
107	A	150	ASN	0	-0.097	-0.050	24.212	0.025	0.025	0.000	0.000	0.000	0.000
108	A	151	ASP	-1	-0.830	-0.918	22.909	-0.070	-0.070	0.000	0.000	0.000	0.000
109	A	152	ALA	0	0.051	0.036	25.158	0.010	0.010	0.000	0.000	0.000	0.000
110	A	153	THR	0	-0.057	-0.042	26.980	0.005	0.005	0.000	0.000	0.000	0.000
111	A	154	TYR	0	-0.025	-0.021	29.468	0.006	0.006	0.000	0.000	0.000	0.000
112	A	155	GLN	0	0.080	0.047	30.081	0.006	0.006	0.000	0.000	0.000	0.000
113	A	156	ARG	1	0.888	0.937	28.369	0.050	0.050	0.000	0.000	0.000	0.000
114	A	157	THR	0	0.098	0.044	32.486	0.005	0.005	0.000	0.000	0.000	0.000
115	A	158	ARG	1	0.998	0.997	35.503	0.022	0.022	0.000	0.000	0.000	0.000
116	A	159	ALA	0	-0.056	-0.024	32.767	0.001	0.001	0.000	0.000	0.000	0.000
117	A	160	LEU	0	0.057	0.033	31.491	0.004	0.004	0.000	0.000	0.000	0.000
118	A	161	VAL	0	0.048	0.022	34.843	0.004	0.004	0.000	0.000	0.000	0.000
119	A	162	ARG	1	0.897	0.943	36.820	0.020	0.020	0.000	0.000	0.000	0.000
120	A	163	THR	0	-0.042	-0.024	33.310	0.002	0.002	0.000	0.000	0.000	0.000
121	A	164	GLY	0	0.020	0.021	36.598	0.005	0.005	0.000	0.000	0.000	0.000
122	A	165	MET	0	-0.042	0.000	30.937	0.002	0.002	0.000	0.000	0.000	0.000
123	A	166	ASP	-1	-0.713	-0.827	36.362	0.005	0.005	0.000	0.000	0.000	0.000
124	A	167	PRO	0	0.014	-0.004	35.388	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	168	ARG	1	0.900	0.910	34.909	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	169	MET	0	0.000	0.012	31.503	0.000	0.000	0.000	0.000	0.000	0.000
127	A	170	CYS	0	-0.042	-0.031	30.269	0.001	0.001	0.000	0.000	0.000	0.000
128	A	171	SER	0	0.031	0.016	28.434	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	172	LEU	0	-0.008	0.014	26.127	0.002	0.002	0.000	0.000	0.000	0.000
130	A	173	MET	0	-0.066	-0.020	25.769	0.010	0.010	0.000	0.000	0.000	0.000
131	A	174	GLN	0	0.091	0.055	18.286	-0.028	-0.028	0.000	0.000	0.000	0.000
132	A	175	GLY	0	0.055	0.014	20.921	0.019	0.019	0.000	0.000	0.000	0.000
133	A	176	SER	0	-0.039	-0.007	21.543	0.004	0.004	0.000	0.000	0.000	0.000
134	A	177	THR	0	-0.009	-0.014	24.049	0.000	0.000	0.000	0.000	0.000	0.000
135	A	178	LEU	0	0.006	0.027	18.208	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	179	PRO	0	0.033	0.008	20.861	0.021	0.021	0.000	0.000	0.000	0.000
137	A	180	ARG	1	0.960	0.953	22.326	0.027	0.027	0.000	0.000	0.000	0.000
138	A	181	ARG	1	0.932	0.974	21.873	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	182	SER	0	-0.004	0.011	19.087	0.025	0.025	0.000	0.000	0.000	0.000
140	A	183	GLY	0	0.121	0.070	15.285	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	184	ALA	0	0.023	0.005	13.502	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	185	ALA	0	0.019	0.004	10.505	0.025	0.025	0.000	0.000	0.000	0.000
143	A	186	GLY	0	0.058	0.027	12.232	-0.046	-0.046	0.000	0.000	0.000	0.000
144	A	187	ALA	0	-0.004	-0.011	15.645	0.004	0.004	0.000	0.000	0.000	0.000
145	A	188	ALA	0	0.003	-0.004	13.435	0.011	0.011	0.000	0.000	0.000	0.000
146	A	189	VAL	0	0.018	0.020	14.182	0.007	0.007	0.000	0.000	0.000	0.000
147	A	190	LYS	1	0.769	0.892	16.700	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	191	GLY	0	0.041	0.028	20.235	0.024	0.024	0.000	0.000	0.000	0.000
149	A	192	VAL	0	0.026	0.002	22.593	0.004	0.004	0.000	0.000	0.000	0.000
150	A	193	GLY	0	0.076	0.038	24.897	0.003	0.003	0.000	0.000	0.000	0.000
151	A	194	THR	0	-0.033	-0.028	23.710	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	195	ILE	0	0.008	0.006	20.929	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	196	ALA	0	0.049	0.036	25.448	0.002	0.002	0.000	0.000	0.000	0.000
154	A	197	MET	0	0.004	-0.006	28.209	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	198	GLU	-1	-0.894	-0.944	24.870	0.005	0.005	0.000	0.000	0.000	0.000
156	A	199	LEU	0	0.002	0.001	27.298	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	200	ILE	0	0.058	0.024	30.164	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	201	ARG	1	0.890	0.945	30.681	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	202	MET	0	-0.097	-0.022	28.035	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	203	ILE	0	0.024	0.032	33.240	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	204	LYS	1	0.900	0.938	36.094	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	205	ARG	1	0.859	0.932	30.757	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	206	GLY	0	0.012	0.008	37.382	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	207	ILE	0	-0.039	-0.010	39.026	0.001	0.001	0.000	0.000	0.000	0.000
165	A	208	ASN	0	-0.062	-0.024	41.472	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	209	ASP	-1	-0.846	-0.923	40.107	0.020	0.020	0.000	0.000	0.000	0.000
167	A	210	ARG	1	1.004	0.992	41.493	-0.015	-0.015	0.000	0.000	0.000	0.000
168	A	211	ASN	0	-0.012	-0.029	41.789	0.005	0.005	0.000	0.000	0.000	0.000
169	A	212	PHE	0	-0.017	0.015	33.590	0.002	0.002	0.000	0.000	0.000	0.000
170	A	213	TRP	0	0.020	0.004	33.044	0.005	0.005	0.000	0.000	0.000	0.000
171	A	214	ARG	1	0.950	0.975	38.101	-0.032	-0.032	0.000	0.000	0.000	0.000
172	A	215	GLY	0	0.073	0.042	39.092	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	216	GLU	-1	-0.737	-0.841	33.198	0.063	0.063	0.000	0.000	0.000	0.000
174	A	217	ASN	0	0.038	-0.006	34.391	0.006	0.006	0.000	0.000	0.000	0.000
175	A	218	GLY	0	0.055	0.054	34.211	0.002	0.002	0.000	0.000	0.000	0.000
176	A	219	ARG	1	0.907	0.931	30.650	-0.075	-0.075	0.000	0.000	0.000	0.000
177	A	220	ARG	1	0.832	0.916	29.896	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	221	THR	0	-0.030	-0.026	29.556	0.003	0.003	0.000	0.000	0.000	0.000
179	A	222	ARG	1	0.775	0.871	30.494	-0.084	-0.084	0.000	0.000	0.000	0.000
180	A	223	VAL	0	0.035	0.023	26.203	0.007	0.007	0.000	0.000	0.000	0.000
181	A	224	ALA	0	-0.088	-0.050	25.931	0.011	0.011	0.000	0.000	0.000	0.000
182	A	225	TYR	0	0.006	-0.023	26.346	0.002	0.002	0.000	0.000	0.000	0.000
183	A	226	GLU	-1	-0.712	-0.843	27.859	0.119	0.119	0.000	0.000	0.000	0.000
184	A	227	ARG	1	0.893	0.967	20.915	-0.088	-0.088	0.000	0.000	0.000	0.000
185	A	228	MET	0	-0.044	-0.029	23.262	0.011	0.011	0.000	0.000	0.000	0.000
186	A	229	CYS	0	0.038	0.030	24.534	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	230	ASN	0	0.013	0.002	23.061	0.011	0.011	0.000	0.000	0.000	0.000
188	A	231	ILE	0	-0.072	-0.033	18.069	0.018	0.018	0.000	0.000	0.000	0.000
189	A	232	LEU	0	0.004	0.001	21.329	0.006	0.006	0.000	0.000	0.000	0.000
190	A	233	LYS	1	0.880	0.925	23.997	-0.173	-0.173	0.000	0.000	0.000	0.000
191	A	234	GLY	0	-0.019	-0.011	20.487	0.008	0.008	0.000	0.000	0.000	0.000
192	A	235	LYS	1	0.682	0.837	18.029	-0.088	-0.088	0.000	0.000	0.000	0.000
193	A	236	PHE	0	0.079	0.037	21.490	-0.007	-0.007	0.000	0.000	0.000	0.000
194	A	237	GLN	0	0.025	0.023	21.397	0.031	0.031	0.000	0.000	0.000	0.000
195	A	238	THR	0	0.053	0.022	25.248	0.007	0.007	0.000	0.000	0.000	0.000
196	A	239	ALA	0	0.026	-0.004	28.962	0.003	0.003	0.000	0.000	0.000	0.000
197	A	240	ALA	0	0.042	0.034	30.450	0.000	0.000	0.000	0.000	0.000	0.000
198	A	241	GLN	0	0.038	0.014	28.900	0.007	0.007	0.000	0.000	0.000	0.000
199	A	242	ARG	1	0.835	0.915	21.684	-0.219	-0.219	0.000	0.000	0.000	0.000
200	A	243	ALA	0	0.048	0.030	29.033	0.001	0.001	0.000	0.000	0.000	0.000
201	A	244	MET	0	0.018	0.022	32.383	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	245	MET	0	-0.058	-0.024	27.392	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	246	ASP	-1	-0.778	-0.866	29.568	0.152	0.152	0.000	0.000	0.000	0.000
204	A	247	GLN	0	0.077	0.061	31.472	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	248	VAL	0	-0.003	-0.009	32.249	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	249	ARG	1	0.656	0.808	27.941	-0.139	-0.139	0.000	0.000	0.000	0.000
207	A	250	GLU	-1	-0.801	-0.902	31.693	0.116	0.116	0.000	0.000	0.000	0.000
208	A	251	SER	0	-0.025	-0.006	34.409	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	252	ARG	1	0.902	0.938	36.703	-0.058	-0.058	0.000	0.000	0.000	0.000
210	A	253	ASN	0	-0.029	-0.012	38.788	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	254	PRO	0	0.029	0.041	35.341	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	255	GLY	0	0.076	0.002	38.401	-0.004	-0.004	0.000	0.000	0.000	0.000
213	A	256	ASN	0	0.005	-0.030	39.243	0.002	0.002	0.000	0.000	0.000	0.000
214	A	257	ALA	0	0.044	0.044	40.771	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	258	GLU	-1	-0.687	-0.828	35.836	0.056	0.056	0.000	0.000	0.000	0.000
216	A	259	ILE	0	-0.078	-0.033	35.855	0.001	0.001	0.000	0.000	0.000	0.000
217	A	260	GLU	-1	-0.804	-0.891	36.632	0.036	0.036	0.000	0.000	0.000	0.000
218	A	261	ASP	-1	-0.750	-0.863	35.615	0.062	0.062	0.000	0.000	0.000	0.000
219	A	262	LEU	0	-0.045	-0.030	30.629	0.004	0.004	0.000	0.000	0.000	0.000
220	A	263	ILE	0	-0.051	-0.027	32.918	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	264	PHE	0	0.013	0.018	35.130	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	265	LEU	0	0.029	0.013	30.712	0.001	0.001	0.000	0.000	0.000	0.000
223	A	266	ALA	0	-0.039	-0.015	30.283	0.002	0.002	0.000	0.000	0.000	0.000
224	A	267	ARG	1	0.894	0.928	31.363	-0.029	-0.029	0.000	0.000	0.000	0.000
225	A	268	SER	0	0.063	-0.001	31.512	0.002	0.002	0.000	0.000	0.000	0.000
226	A	269	ALA	0	-0.042	-0.021	27.556	0.002	0.002	0.000	0.000	0.000	0.000
227	A	270	LEU	0	-0.043	-0.023	28.631	-0.003	-0.003	0.000	0.000	0.000	0.000
228	A	271	ILE	0	-0.013	0.005	31.042	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	272	LEU	0	0.009	0.015	29.639	0.005	0.005	0.000	0.000	0.000	0.000
230	A	273	ARG	1	0.896	0.963	25.272	-0.043	-0.043	0.000	0.000	0.000	0.000
231	A	274	GLY	0	0.012	0.003	23.740	0.013	0.013	0.000	0.000	0.000	0.000
232	A	275	SER	0	-0.079	-0.056	18.019	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	276	VAL	0	-0.049	-0.028	18.392	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	277	ALA	0	-0.044	-0.013	13.063	0.005	0.005	0.000	0.000	0.000	0.000
235	A	278	HIS	0	0.019	0.014	15.113	-0.040	-0.040	0.000	0.000	0.000	0.000
236	A	279	LYS	1	0.883	0.938	10.400	0.137	0.137	0.000	0.000	0.000	0.000
237	A	280	SER	0	0.016	0.019	13.437	0.032	0.032	0.000	0.000	0.000	0.000
238	A	281	CYS	0	-0.070	-0.019	13.430	-0.116	-0.116	0.000	0.000	0.000	0.000
239	A	282	LEU	0	0.018	0.005	14.915	0.071	0.071	0.000	0.000	0.000	0.000
240	A	283	PRO	0	-0.019	-0.003	17.618	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	284	ALA	0	0.033	-0.002	18.722	-0.026	-0.026	0.000	0.000	0.000	0.000
242	A	285	CYS	0	-0.016	-0.004	19.772	-0.021	-0.021	0.000	0.000	0.000	0.000
243	A	286	VAL	0	-0.007	-0.002	18.988	0.006	0.006	0.000	0.000	0.000	0.000
244	A	287	TYR	0	0.005	-0.021	13.895	-0.033	-0.033	0.000	0.000	0.000	0.000
245	A	288	GLY	0	0.007	0.012	18.106	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	289	LEU	0	0.036	0.020	21.112	0.004	0.004	0.000	0.000	0.000	0.000
247	A	290	ALA	0	-0.012	0.008	18.453	0.007	0.007	0.000	0.000	0.000	0.000
248	A	291	VAL	0	-0.017	-0.017	17.043	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	292	ALA	0	-0.005	-0.001	19.645	0.016	0.016	0.000	0.000	0.000	0.000
250	A	293	SER	0	-0.058	-0.033	22.300	0.032	0.032	0.000	0.000	0.000	0.000
251	A	294	GLY	0	0.017	0.021	21.313	0.014	0.014	0.000	0.000	0.000	0.000
252	A	295	HIS	0	-0.074	-0.043	14.002	0.021	0.021	0.000	0.000	0.000	0.000
253	A	296	ASP	-1	-0.786	-0.891	14.691	-0.755	-0.755	0.000	0.000	0.000	0.000
254	A	297	PHE	0	-0.011	-0.030	11.441	-0.075	-0.075	0.000	0.000	0.000	0.000
255	A	298	GLU	-1	-0.880	-0.925	10.016	-1.304	-1.304	0.000	0.000	0.000	0.000
256	A	299	ARG	1	0.822	0.912	9.997	0.393	0.393	0.000	0.000	0.000	0.000
257	A	300	GLU	-1	-0.827	-0.887	10.803	-0.673	-0.673	0.000	0.000	0.000	0.000
258	A	301	GLY	0	-0.023	0.000	7.474	-0.182	-0.182	0.000	0.000	0.000	0.000
259	A	302	TYR	0	0.020	-0.012	6.712	0.516	0.516	0.000	0.000	0.000	0.000
260	A	303	SER	0	0.024	-0.002	6.100	-0.836	-0.836	0.000	0.000	0.000	0.000
261	A	304	LEU	0	0.012	-0.002	7.615	0.325	0.325	0.000	0.000	0.000	0.000
262	A	305	VAL	0	-0.022	-0.011	8.480	0.154	0.154	0.000	0.000	0.000	0.000
263	A	306	GLY	0	0.079	0.043	9.822	0.114	0.114	0.000	0.000	0.000	0.000
264	A	307	ILE	0	0.109	0.066	10.918	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	308	ASP	-1	-0.821	-0.881	10.066	-1.024	-1.024	0.000	0.000	0.000	0.000
266	A	309	PRO	0	-0.018	-0.011	11.909	0.058	0.058	0.000	0.000	0.000	0.000
267	A	310	PHE	0	-0.005	-0.013	14.982	0.055	0.055	0.000	0.000	0.000	0.000
268	A	311	LYS	1	0.852	0.909	15.703	0.483	0.483	0.000	0.000	0.000	0.000
269	A	312	LEU	0	0.003	0.002	15.638	0.026	0.026	0.000	0.000	0.000	0.000
270	A	313	LEU	0	-0.019	-0.017	18.187	0.035	0.035	0.000	0.000	0.000	0.000
271	A	314	GLN	0	0.011	0.017	20.687	0.027	0.027	0.000	0.000	0.000	0.000
272	A	315	ASN	0	-0.010	0.000	21.537	0.045	0.045	0.000	0.000	0.000	0.000
273	A	316	SER	0	-0.080	-0.036	22.262	0.002	0.002	0.000	0.000	0.000	0.000
274	A	317	GLN	0	0.022	-0.003	23.938	0.032	0.032	0.000	0.000	0.000	0.000
275	A	318	VAL	0	-0.009	0.003	23.849	0.006	0.006	0.000	0.000	0.000	0.000
276	A	319	VAL	0	0.051	0.035	26.902	0.015	0.015	0.000	0.000	0.000	0.000
277	A	320	SER	0	-0.026	-0.019	29.535	-0.009	-0.009	0.000	0.000	0.000	0.000
278	A	321	LEU	0	0.016	0.014	31.638	0.007	0.007	0.000	0.000	0.000	0.000
279	A	322	MET	0	-0.066	-0.019	33.394	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	323	ARG	1	0.770	0.824	35.126	0.094	0.094	0.000	0.000	0.000	0.000
281	A	324	PRO	0	0.072	0.037	40.079	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	325	ASN	0	0.004	-0.016	42.779	0.000	0.000	0.000	0.000	0.000	0.000
283	A	326	GLU	-1	-0.764	-0.845	37.079	-0.091	-0.091	0.000	0.000	0.000	0.000
284	A	327	ASN	0	0.073	0.036	37.481	-0.007	-0.007	0.000	0.000	0.000	0.000
285	A	328	PRO	0	0.103	0.039	34.873	-0.004	-0.004	0.000	0.000	0.000	0.000
286	A	329	ALA	0	0.012	0.023	33.128	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	330	HIS	0	0.035	0.012	32.402	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	331	LYS	1	0.840	0.920	31.258	0.108	0.108	0.000	0.000	0.000	0.000
289	A	332	SER	0	-0.035	-0.025	28.840	-0.012	-0.012	0.000	0.000	0.000	0.000
290	A	333	GLN	0	-0.017	-0.007	27.652	-0.008	-0.008	0.000	0.000	0.000	0.000
291	A	334	LEU	0	-0.004	0.002	27.203	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	335	VAL	0	0.023	0.001	24.240	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	336	TRP	0	0.005	0.012	23.223	-0.016	-0.016	0.000	0.000	0.000	0.000
294	A	337	MET	0	-0.007	0.001	22.424	-0.011	-0.011	0.000	0.000	0.000	0.000
295	A	338	ALA	0	-0.015	0.007	22.026	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	339	CYS	0	-0.041	-0.027	19.199	-0.019	-0.019	0.000	0.000	0.000	0.000
297	A	340	HIS	1	0.838	0.916	17.534	0.227	0.227	0.000	0.000	0.000	0.000
298	A	341	SER	0	-0.003	-0.015	17.585	0.007	0.007	0.000	0.000	0.000	0.000
299	A	342	ALA	0	0.003	0.012	19.563	0.025	0.025	0.000	0.000	0.000	0.000
300	A	343	ALA	0	-0.037	-0.014	22.623	0.010	0.010	0.000	0.000	0.000	0.000
301	A	344	PHE	0	-0.043	-0.044	23.718	0.008	0.008	0.000	0.000	0.000	0.000
302	A	345	GLU	-1	-0.890	-0.913	22.539	-0.029	-0.029	0.000	0.000	0.000	0.000
303	A	346	ASP	-1	-0.741	-0.841	25.347	-0.023	-0.023	0.000	0.000	0.000	0.000
304	A	347	LEU	0	-0.017	-0.022	27.765	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	348	ARG	1	0.887	0.946	30.145	0.004	0.004	0.000	0.000	0.000	0.000
306	A	349	VAL	0	0.050	0.033	23.970	-0.006	-0.006	0.000	0.000	0.000	0.000
307	A	350	SER	0	-0.046	-0.035	25.401	-0.015	-0.015	0.000	0.000	0.000	0.000
308	A	351	SER	0	-0.006	-0.022	26.458	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	352	PHE	0	0.020	0.018	26.575	-0.007	-0.007	0.000	0.000	0.000	0.000
310	A	353	ILE	0	0.012	0.014	21.428	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	354	ARG	1	0.838	0.904	24.923	0.133	0.133	0.000	0.000	0.000	0.000
312	A	355	GLY	0	0.000	-0.005	26.492	-0.007	-0.007	0.000	0.000	0.000	0.000
313	A	356	LYS	1	0.941	0.969	29.592	0.110	0.110	0.000	0.000	0.000	0.000
314	A	357	LYS	1	0.830	0.919	30.870	0.045	0.045	0.000	0.000	0.000	0.000
315	A	358	VAL	0	-0.016	0.002	28.316	-0.007	-0.007	0.000	0.000	0.000	0.000
316	A	359	ILE	0	0.006	-0.006	31.688	0.009	0.009	0.000	0.000	0.000	0.000
317	A	360	PRO	0	0.052	0.024	33.064	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	361	ARG	1	0.863	0.935	31.706	0.074	0.074	0.000	0.000	0.000	0.000
319	A	362	GLY	0	0.003	0.000	34.224	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	363	LYS	1	0.877	0.923	37.064	0.046	0.046	0.000	0.000	0.000	0.000
321	A	364	LEU	0	-0.049	0.011	31.693	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	365	SER	0	0.023	0.007	36.300	0.003	0.003	0.000	0.000	0.000	0.000
323	A	366	THR	0	-0.013	-0.023	33.185	-0.006	-0.006	0.000	0.000	0.000	0.000
324	A	367	ARG	1	0.868	0.944	36.134	0.076	0.076	0.000	0.000	0.000	0.000
325	A	368	GLY	0	0.027	0.014	32.199	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	369	VAL	0	0.050	0.031	27.634	0.002	0.002	0.000	0.000	0.000	0.000
327	A	370	GLN	0	0.013	0.021	28.872	-0.005	-0.005	0.000	0.000	0.000	0.000
328	A	371	ILE	0	0.022	0.022	31.587	0.007	0.007	0.000	0.000	0.000	0.000
329	A	372	ALA	0	-0.008	-0.008	35.264	-0.003	-0.003	0.000	0.000	0.000	0.000
330	A	373	SER	0	0.017	-0.003	37.138	0.000	0.000	0.000	0.000	0.000	0.000
331	A	374	ASN	0	0.021	0.008	39.372	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	375	GLU	-1	-0.804	-0.852	37.921	-0.081	-0.081	0.000	0.000	0.000	0.000
333	A	376	ASN	0	0.052	0.016	41.309	-0.006	-0.006	0.000	0.000	0.000	0.000
334	A	377	VAL	0	0.027	-0.003	39.027	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	378	GLU	-1	-0.825	-0.888	41.425	-0.077	-0.077	0.000	0.000	0.000	0.000
336	A	379	ILE	0	-0.021	-0.012	43.934	0.001	0.001	0.000	0.000	0.000	0.000
337	A	380	MET	0	-0.072	-0.013	38.991	0.000	0.000	0.000	0.000	0.000	0.000
338	A	381	ASP	-1	-0.755	-0.860	40.094	-0.100	-0.100	0.000	0.000	0.000	0.000
339	A	382	SER	0	-0.064	-0.051	34.772	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	383	ASN	0	0.003	0.005	34.803	0.004	0.004	0.000	0.000	0.000	0.000
341	A	384	THR	0	0.042	0.013	29.886	-0.004	-0.004	0.000	0.000	0.000	0.000
342	A	385	LEU	0	-0.033	-0.008	27.359	0.010	0.010	0.000	0.000	0.000	0.000
343	A	386	GLU	-1	-0.786	-0.869	28.492	-0.162	-0.162	0.000	0.000	0.000	0.000
344	A	387	LEU	0	-0.028	-0.023	23.545	0.010	0.010	0.000	0.000	0.000	0.000
345	A	388	ARG	1	0.917	0.946	23.721	0.146	0.146	0.000	0.000	0.000	0.000
346	A	389	SER	0	-0.110	-0.064	22.919	0.008	0.008	0.000	0.000	0.000	0.000
347	A	390	ARG	1	0.936	0.986	25.043	0.077	0.077	0.000	0.000	0.000	0.000
348	A	391	TYR	0	-0.017	0.003	23.001	0.003	0.003	0.000	0.000	0.000	0.000
349	A	392	TRP	0	-0.045	-0.026	13.642	-0.042	-0.042	0.000	0.000	0.000	0.000
350	A	393	ALA	0	0.072	0.032	18.171	0.030	0.030	0.000	0.000	0.000	0.000
351	A	394	ILE	0	0.026	0.029	12.536	-0.046	-0.046	0.000	0.000	0.000	0.000
352	A	395	ARG	1	0.740	0.876	12.849	0.378	0.378	0.000	0.000	0.000	0.000
353	A	396	THR	0	0.066	0.028	13.780	0.058	0.058	0.000	0.000	0.000	0.000
354	A	397	ARG	1	0.925	0.955	13.348	-0.355	-0.355	0.000	0.000	0.000	0.000
355	A	398	SER	0	0.014	0.006	15.836	-0.004	-0.004	0.000	0.000	0.000	0.000
356	A	399	GLY	0	0.064	0.024	19.242	-0.023	-0.023	0.000	0.000	0.000	0.000
357	A	400	GLY	0	-0.007	-0.006	22.528	-0.018	-0.018	0.000	0.000	0.000	0.000
358	A	401	ASN	0	-0.035	-0.009	23.950	0.031	0.031	0.000	0.000	0.000	0.000
359	A	402	THR	0	-0.033	-0.022	26.235	-0.005	-0.005	0.000	0.000	0.000	0.000
360	A	403	ASN	0	0.012	0.008	29.044	0.008	0.008	0.000	0.000	0.000	0.000
361	A	404	GLN	0	-0.007	-0.005	31.559	0.008	0.008	0.000	0.000	0.000	0.000
362	A	405	GLN	0	0.029	0.016	30.367	0.002	0.002	0.000	0.000	0.000	0.000
363	A	406	LYS	1	0.897	0.944	27.872	-0.189	-0.189	0.000	0.000	0.000	0.000
364	A	407	ALA	0	0.028	0.014	32.261	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	408	SER	0	-0.033	-0.039	34.954	0.003	0.003	0.000	0.000	0.000	0.000
366	A	409	ALA	0	0.004	0.000	37.679	-0.003	-0.003	0.000	0.000	0.000	0.000
367	A	410	GLY	0	0.014	0.005	41.281	0.003	0.003	0.000	0.000	0.000	0.000
368	A	411	GLN	0	-0.050	-0.020	44.189	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	412	ILE	0	0.011	-0.004	44.236	0.002	0.002	0.000	0.000	0.000	0.000
370	A	413	SER	0	0.022	0.006	46.446	-0.003	-0.003	0.000	0.000	0.000	0.000
371	A	414	VAL	0	-0.031	0.012	49.390	0.002	0.002	0.000	0.000	0.000	0.000
372	A	415	GLN	0	0.079	0.030	51.301	-0.001	-0.001	0.000	0.000	0.000	0.000
373	A	416	PRO	0	-0.051	-0.026	54.965	0.001	0.001	0.000	0.000	0.000	0.000
374	A	417	THR	0	0.026	0.020	56.003	0.000	0.000	0.000	0.000	0.000	0.000
375	A	418	PHE	0	0.015	0.005	55.305	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	419	SER	0	0.027	0.023	59.170	0.000	0.000	0.000	0.000	0.000	0.000
377	A	420	VAL	0	0.013	0.005	57.176	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	421	GLN	0	0.018	0.006	58.288	0.000	0.000	0.000	0.000	0.000	0.000
379	A	422	ARG	1	0.880	0.938	53.529	-0.027	-0.027	0.000	0.000	0.000	0.000
380	A	423	ASN	0	0.024	0.019	49.265	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	424	LEU	0	0.014	-0.014	52.597	0.001	0.001	0.000	0.000	0.000	0.000
382	A	425	PRO	0	-0.022	-0.013	47.171	0.000	0.000	0.000	0.000	0.000	0.000
383	A	426	PHE	0	0.020	0.007	48.216	0.001	0.001	0.000	0.000	0.000	0.000
384	A	427	GLU	-1	-0.874	-0.920	42.152	0.041	0.041	0.000	0.000	0.000	0.000
385	A	428	ARG	1	0.981	0.981	45.641	-0.025	-0.025	0.000	0.000	0.000	0.000
386	A	429	ALA	0	-0.026	-0.029	43.251	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	430	THR	0	-0.027	-0.045	42.978	0.002	0.002	0.000	0.000	0.000	0.000
388	A	431	VAL	0	-0.020	-0.005	44.846	0.001	0.001	0.000	0.000	0.000	0.000
389	A	432	MET	0	-0.033	-0.022	48.259	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	433	ALA	0	0.005	0.006	44.905	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	434	ALA	0	-0.036	-0.007	46.867	0.001	0.001	0.000	0.000	0.000	0.000
392	A	435	PHE	0	-0.027	-0.015	49.887	-0.001	-0.001	0.000	0.000	0.000	0.000
393	A	436	SER	0	-0.045	-0.027	46.156	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	437	GLY	0	0.080	0.054	49.243	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	438	ASN	0	-0.005	-0.013	46.415	0.002	0.002	0.000	0.000	0.000	0.000
396	A	439	ASN	0	-0.013	-0.010	47.346	0.001	0.001	0.000	0.000	0.000	0.000
397	A	440	GLU	-1	-0.827	-0.874	42.751	0.042	0.042	0.000	0.000	0.000	0.000
398	A	441	GLY	0	0.002	-0.005	42.638	0.003	0.003	0.000	0.000	0.000	0.000
399	A	442	ARG	1	0.732	0.852	39.504	-0.059	-0.059	0.000	0.000	0.000	0.000
400	A	443	THR	0	-0.005	-0.038	36.950	0.003	0.003	0.000	0.000	0.000	0.000
401	A	444	SER	0	0.038	0.019	39.910	0.002	0.002	0.000	0.000	0.000	0.000
402	A	445	ASP	-1	-0.850	-0.909	41.046	0.064	0.064	0.000	0.000	0.000	0.000
403	A	446	MET	0	-0.035	-0.016	36.098	0.003	0.003	0.000	0.000	0.000	0.000
404	A	447	ARG	1	0.757	0.841	37.347	-0.047	-0.047	0.000	0.000	0.000	0.000
405	A	448	THR	0	0.078	0.023	39.031	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	449	GLU	-1	-0.780	-0.841	36.368	0.081	0.081	0.000	0.000	0.000	0.000
407	A	450	VAL	0	-0.037	-0.034	33.730	0.001	0.001	0.000	0.000	0.000	0.000
408	A	451	ILE	0	-0.006	0.000	36.180	-0.002	-0.002	0.000	0.000	0.000	0.000
409	A	452	ARG	1	0.914	0.958	37.612	-0.074	-0.074	0.000	0.000	0.000	0.000
410	A	453	MET	0	-0.058	-0.017	33.554	0.002	0.002	0.000	0.000	0.000	0.000
411	A	454	MET	0	-0.052	-0.021	34.503	0.000	0.000	0.000	0.000	0.000	0.000
412	A	455	GLU	-1	-0.755	-0.851	36.217	0.036	0.036	0.000	0.000	0.000	0.000
413	A	456	SER	0	-0.034	-0.023	36.797	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	457	ALA	0	-0.064	-0.024	33.789	0.001	0.001	0.000	0.000	0.000	0.000
415	A	458	LYS	1	0.826	0.908	35.606	-0.047	-0.047	0.000	0.000	0.000	0.000
416	A	459	PRO	0	-0.056	-0.035	34.889	0.002	0.002	0.000	0.000	0.000	0.000
417	A	460	GLU	-1	-0.883	-0.954	34.131	0.024	0.024	0.000	0.000	0.000	0.000
418	A	461	ASP	-1	-0.888	-0.928	31.855	0.056	0.056	0.000	0.000	0.000	0.000
419	A	462	LEU	0	-0.011	-0.001	28.761	0.001	0.001	0.000	0.000	0.000	0.000
420	A	463	SER	0	-0.017	-0.028	25.258	0.014	0.014	0.000	0.000	0.000	0.000
421	A	464	PHE	0	-0.054	-0.035	20.770	-0.006	-0.006	0.000	0.000	0.000	0.000
422	A	465	GLN	0	0.076	0.031	23.237	-0.007	-0.007	0.000	0.000	0.000	0.000
423	A	466	GLY	0	0.024	0.016	23.904	0.014	0.014	0.000	0.000	0.000	0.000
424	A	467	ARG	1	0.902	0.954	17.798	-0.152	-0.152	0.000	0.000	0.000	0.000
425	A	468	GLY	0	0.046	0.015	21.310	-0.002	-0.002	0.000	0.000	0.000	0.000
426	A	469	VAL	0	-0.069	-0.005	20.711	-0.005	-0.005	0.000	0.000	0.000	0.000
427	A	470	PHE	0	0.021	0.013	17.826	0.011	0.011	0.000	0.000	0.000	0.000
428	A	471	GLU	-1	-0.771	-0.900	21.184	-0.115	-0.115	0.000	0.000	0.000	0.000
429	A	472	LEU	0	-0.063	-0.040	19.691	-0.018	-0.018	0.000	0.000	0.000	0.000
430	A	473	SER	0	0.047	0.031	20.315	-0.024	-0.024	0.000	0.000	0.000	0.000
431	A	474	ASP	-1	-0.811	-0.876	18.967	-0.091	-0.091	0.000	0.000	0.000	0.000
432	A	475	GLU	-1	-0.836	-0.926	15.010	-0.410	-0.410	0.000	0.000	0.000	0.000
433	A	476	LYS	1	0.909	0.952	13.925	0.074	0.074	0.000	0.000	0.000	0.000
434	A	477	ALA	0	-0.060	-0.018	14.919	0.041	0.041	0.000	0.000	0.000	0.000
435	A	478	THR	0	-0.020	-0.036	16.667	0.037	0.037	0.000	0.000	0.000	0.000
436	A	479	ASN	0	-0.052	-0.031	19.221	0.025	0.025	0.000	0.000	0.000	0.000
437	A	480	PRO	0	-0.036	-0.019	20.383	-0.013	-0.013	0.000	0.000	0.000	0.000
438	A	481	ILE	0	0.024	0.021	22.489	0.008	0.008	0.000	0.000	0.000	0.000
439	A	482	VAL	0	-0.011	-0.013	25.235	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	483	PRO	0	-0.072	-0.033	25.976	-0.006	-0.006	0.000	0.000	0.000	0.000
441	A	484	SER	0	0.040	0.014	28.768	0.003	0.003	0.000	0.000	0.000	0.000
442	A	485	PHE	0	-0.064	-0.033	32.276	-0.003	-0.003	0.000	0.000	0.000	0.000
443	A	486	ASP	-1	-0.818	-0.907	31.545	-0.007	-0.007	0.000	0.000	0.000	0.000
444	A	487	MET	0	-0.071	-0.031	33.761	-0.003	-0.003	0.000	0.000	0.000	0.000
445	A	488	SER	0	0.045	0.016	35.732	0.001	0.001	0.000	0.000	0.000	0.000
446	A	489	ASN	0	-0.009	-0.003	38.459	0.000	0.000	0.000	0.000	0.000	0.000
447	A	490	GLU	-1	-0.770	-0.881	34.558	-0.045	-0.045	0.000	0.000	0.000	0.000
448	A	491	GLY	0	-0.043	-0.013	36.507	-0.004	-0.004	0.000	0.000	0.000	0.000
449	A	492	SER	0	-0.005	-0.034	31.800	-0.003	-0.003	0.000	0.000	0.000	0.000
450	A	493	TYR	0	-0.006	0.007	31.312	-0.003	-0.003	0.000	0.000	0.000	0.000
451	A	494	PHE	0	0.036	0.020	29.340	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	495	PHE	0	0.012	0.004	28.423	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:31:GLY)