FMO DATABASE

FMODB ID: 6Y53Z

Calculation Name: 3TCH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TCH

Chain ID: A

ChEMBL ID:

UniProt ID: P23843

Base Structure: X-ray

Registration Date: 2023-09-23

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	516
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10704810.572421
FMO2-HF: Nuclear repulsion	10501869.526236
FMO2-HF: Total energy	-202941.046185
FMO2-MP2: Total energy	-203541.36516

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:27:ALA)

Summations of interaction energy for fragment #1(A:27:ALA)

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.
-19.828	-20.297	26.034	-12.049	-13.514	-0.097

Interaction energy analysis for fragmet #1(A:27:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.039 / q_NPA : -0.026

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	29	VAL	0	-0.003	0.001	3.859	-0.124	1.302	-0.009	-0.669	-0.748	0.001
4	A	30	PRO	0	-0.014	-0.004	5.633	0.066	0.066	0.000	0.000	0.000	0.000
5	A	31	ALA	0	0.039	0.010	9.144	-0.049	-0.049	0.000	0.000	0.000	0.000
6	A	32	GLY	0	-0.002	0.002	12.221	0.044	0.044	0.000	0.000	0.000	0.000
7	A	33	VAL	0	-0.025	-0.009	8.529	0.021	0.021	0.000	0.000	0.000	0.000
8	A	34	THR	0	-0.017	0.001	10.799	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	35	LEU	0	0.015	0.009	6.689	0.038	0.038	0.000	0.000	0.000	0.000
10	A	36	ALA	0	-0.013	-0.010	10.724	0.055	0.055	0.000	0.000	0.000	0.000
11	A	37	GLU	-1	-0.784	-0.879	11.730	-0.370	-0.370	0.000	0.000	0.000	0.000
12	A	38	LYS	1	0.884	0.958	13.410	0.284	0.284	0.000	0.000	0.000	0.000
13	A	39	GLN	0	-0.002	-0.013	7.955	-0.039	-0.039	0.000	0.000	0.000	0.000
14	A	40	THR	0	-0.020	-0.022	10.549	-0.050	-0.050	0.000	0.000	0.000	0.000
15	A	41	LEU	0	0.012	0.015	8.754	0.025	0.025	0.000	0.000	0.000	0.000
16	A	42	VAL	0	-0.003	0.000	11.897	0.003	0.003	0.000	0.000	0.000	0.000
17	A	43	ARG	1	0.929	0.965	10.216	0.102	0.102	0.000	0.000	0.000	0.000
18	A	44	ASN	0	-0.066	-0.060	15.365	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	45	ASN	0	0.013	-0.007	17.738	0.015	0.015	0.000	0.000	0.000	0.000
20	A	46	GLY	0	-0.035	-0.011	19.511	0.012	0.012	0.000	0.000	0.000	0.000
21	A	47	SER	0	-0.046	-0.028	22.870	0.006	0.006	0.000	0.000	0.000	0.000
22	A	48	GLU	-1	-0.785	-0.893	23.177	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	49	VAL	0	-0.042	-0.007	20.837	0.008	0.008	0.000	0.000	0.000	0.000
24	A	50	GLN	0	0.009	-0.003	24.241	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	51	SER	0	-0.043	-0.023	24.594	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	52	LEU	0	0.013	-0.006	18.881	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	53	ASP	-1	-0.747	-0.825	20.590	0.036	0.036	0.000	0.000	0.000	0.000
28	A	54	PRO	0	0.047	0.006	18.806	0.002	0.002	0.000	0.000	0.000	0.000
29	A	55	HIS	0	-0.022	0.007	21.288	0.000	0.000	0.000	0.000	0.000	0.000
30	A	56	LYS	1	0.862	0.909	24.613	-0.035	-0.035	0.000	0.000	0.000	0.000
31	A	57	ILE	0	-0.066	-0.009	19.823	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	58	GLU	-1	-0.939	-0.974	23.981	0.057	0.057	0.000	0.000	0.000	0.000
33	A	59	GLY	0	0.023	0.019	23.551	-0.008	-0.008	0.000	0.000	0.000	0.000
34	A	60	VAL	0	0.010	0.002	18.293	0.002	0.002	0.000	0.000	0.000	0.000
35	A	61	PRO	0	0.017	0.009	18.712	0.002	0.002	0.000	0.000	0.000	0.000
36	A	62	GLU	-1	-0.691	-0.852	18.774	0.005	0.005	0.000	0.000	0.000	0.000
37	A	63	SER	0	-0.004	-0.012	17.463	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	64	ASN	0	-0.054	-0.023	14.465	0.048	0.048	0.000	0.000	0.000	0.000
39	A	65	ILE	0	0.022	0.013	13.524	-0.015	-0.015	0.000	0.000	0.000	0.000
40	A	66	SER	0	0.007	-0.004	14.548	-0.019	-0.019	0.000	0.000	0.000	0.000
41	A	67	ARG	1	0.825	0.923	11.158	-0.197	-0.197	0.000	0.000	0.000	0.000
42	A	68	ASP	-1	-0.764	-0.824	9.380	-0.229	-0.229	0.000	0.000	0.000	0.000
43	A	69	LEU	0	-0.039	-0.013	10.869	-0.064	-0.064	0.000	0.000	0.000	0.000
44	A	70	PHE	0	-0.001	-0.009	13.556	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	71	GLU	-1	-0.754	-0.836	8.999	0.784	0.784	0.000	0.000	0.000	0.000
46	A	72	GLY	0	0.093	0.054	13.178	-0.042	-0.042	0.000	0.000	0.000	0.000
47	A	73	LEU	0	0.006	0.005	14.536	0.053	0.053	0.000	0.000	0.000	0.000
48	A	74	LEU	0	-0.032	-0.003	14.079	0.046	0.046	0.000	0.000	0.000	0.000
49	A	75	VAL	0	-0.013	-0.012	8.805	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	76	SER	0	0.014	0.008	11.429	-0.042	-0.042	0.000	0.000	0.000	0.000
51	A	77	ASP	-1	-0.796	-0.908	8.074	1.033	1.033	0.000	0.000	0.000	0.000
52	A	78	LEU	0	-0.024	-0.024	4.869	-0.149	-0.149	0.000	0.000	0.000	0.000
53	A	79	ASP	-1	-0.830	-0.895	8.571	0.301	0.301	0.000	0.000	0.000	0.000
54	A	80	GLY	0	-0.011	-0.003	11.521	-0.090	-0.090	0.000	0.000	0.000	0.000
55	A	81	HIS	1	0.728	0.850	12.874	-0.562	-0.562	0.000	0.000	0.000	0.000
56	A	82	PRO	0	-0.007	0.000	12.726	0.097	0.097	0.000	0.000	0.000	0.000
57	A	83	ALA	0	-0.001	0.011	10.616	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	84	PRO	0	0.012	-0.013	11.675	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	85	GLY	0	0.012	0.040	10.646	0.234	0.234	0.000	0.000	0.000	0.000
60	A	86	VAL	0	0.033	0.010	12.058	0.007	0.007	0.000	0.000	0.000	0.000
61	A	87	ALA	0	-0.026	-0.005	14.481	-0.050	-0.050	0.000	0.000	0.000	0.000
62	A	88	GLU	-1	-0.884	-0.936	14.812	0.352	0.352	0.000	0.000	0.000	0.000
63	A	89	SER	0	-0.041	-0.023	15.888	0.017	0.017	0.000	0.000	0.000	0.000
64	A	90	TRP	0	0.036	0.000	15.453	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	91	ASP	-1	-0.868	-0.893	21.617	0.174	0.174	0.000	0.000	0.000	0.000
66	A	92	ASN	0	0.002	-0.010	25.114	-0.013	-0.013	0.000	0.000	0.000	0.000
67	A	93	LYS	1	0.956	0.989	28.157	-0.117	-0.117	0.000	0.000	0.000	0.000
68	A	94	ASP	-1	-0.854	-0.935	31.967	0.101	0.101	0.000	0.000	0.000	0.000
69	A	95	ALA	0	-0.004	0.003	29.792	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	96	LYS	1	0.811	0.912	30.759	-0.092	-0.092	0.000	0.000	0.000	0.000
71	A	97	VAL	0	-0.019	-0.010	30.758	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	98	TRP	0	-0.021	-0.014	23.930	0.014	0.014	0.000	0.000	0.000	0.000
73	A	99	THR	0	-0.037	-0.037	25.900	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	100	PHE	0	-0.014	-0.025	20.079	0.023	0.023	0.000	0.000	0.000	0.000
75	A	101	HIS	0	-0.012	-0.005	20.633	-0.027	-0.027	0.000	0.000	0.000	0.000
76	A	102	LEU	0	0.008	0.008	18.353	0.044	0.044	0.000	0.000	0.000	0.000
77	A	103	ARG	1	0.860	0.942	12.302	-0.610	-0.610	0.000	0.000	0.000	0.000
78	A	104	LYS	1	0.843	0.894	17.161	-0.206	-0.206	0.000	0.000	0.000	0.000
79	A	105	ASP	-1	-0.900	-0.948	13.631	0.212	0.212	0.000	0.000	0.000	0.000
80	A	106	ALA	0	0.000	0.010	14.587	-0.029	-0.029	0.000	0.000	0.000	0.000
81	A	107	LYS	1	0.835	0.909	14.980	-0.031	-0.031	0.000	0.000	0.000	0.000
82	A	108	TRP	0	0.037	0.021	15.370	0.005	0.005	0.000	0.000	0.000	0.000
83	A	109	SER	0	-0.002	0.021	16.323	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	110	ASP	-1	-0.864	-0.907	17.367	-0.045	-0.045	0.000	0.000	0.000	0.000
85	A	111	GLY	0	-0.033	-0.018	19.080	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	112	THR	0	-0.079	-0.061	20.096	0.017	0.017	0.000	0.000	0.000	0.000
87	A	113	PRO	0	0.010	-0.011	19.889	0.002	0.002	0.000	0.000	0.000	0.000
88	A	114	VAL	0	-0.032	0.005	16.576	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	115	THR	0	-0.002	-0.023	19.663	0.020	0.020	0.000	0.000	0.000	0.000
90	A	116	ALA	0	0.004	-0.014	22.292	0.010	0.010	0.000	0.000	0.000	0.000
91	A	117	GLN	0	0.053	0.010	23.955	0.003	0.003	0.000	0.000	0.000	0.000
92	A	118	ASP	-1	-0.822	-0.875	22.039	0.065	0.065	0.000	0.000	0.000	0.000
93	A	119	PHE	0	0.028	0.021	17.135	0.000	0.000	0.000	0.000	0.000	0.000
94	A	120	VAL	0	-0.017	0.013	23.225	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	121	TYR	0	-0.026	-0.033	26.169	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	122	SER	0	-0.022	-0.032	23.138	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	123	TRP	0	-0.013	-0.031	21.452	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	124	GLN	0	-0.040	-0.034	26.198	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	125	ARG	1	0.813	0.871	25.492	-0.047	-0.047	0.000	0.000	0.000	0.000
100	A	126	SER	0	-0.014	-0.008	24.618	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	127	VAL	0	-0.016	-0.015	27.341	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	128	ASP	-1	-0.815	-0.887	30.450	0.041	0.041	0.000	0.000	0.000	0.000
103	A	129	PRO	0	0.000	0.000	32.829	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	130	ASN	0	-0.119	-0.079	35.383	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	131	THR	0	-0.052	-0.028	28.597	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	132	ALA	0	-0.054	-0.017	31.471	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	133	SER	0	0.044	0.033	26.586	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	134	PRO	0	-0.005	0.002	27.125	0.003	0.003	0.000	0.000	0.000	0.000
109	A	135	TYR	0	-0.009	-0.007	23.288	0.004	0.004	0.000	0.000	0.000	0.000
110	A	136	ALA	0	0.015	0.026	26.964	0.009	0.009	0.000	0.000	0.000	0.000
111	A	137	SER	0	0.018	-0.014	29.343	0.003	0.003	0.000	0.000	0.000	0.000
112	A	138	TYR	0	-0.066	-0.033	21.053	0.003	0.003	0.000	0.000	0.000	0.000
113	A	139	LEU	0	0.029	-0.004	23.933	0.009	0.009	0.000	0.000	0.000	0.000
114	A	140	GLN	0	-0.041	-0.027	27.203	0.001	0.001	0.000	0.000	0.000	0.000
115	A	141	TYR	0	-0.089	-0.059	26.125	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	142	GLY	0	0.006	-0.007	27.398	0.006	0.006	0.000	0.000	0.000	0.000
117	A	143	HIS	1	0.881	0.947	28.246	-0.097	-0.097	0.000	0.000	0.000	0.000
118	A	144	ILE	0	0.047	0.035	26.678	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	145	ALA	0	0.010	-0.007	31.168	-0.007	-0.007	0.000	0.000	0.000	0.000
120	A	146	GLY	0	0.049	0.017	34.372	0.000	0.000	0.000	0.000	0.000	0.000
121	A	147	ILE	0	-0.002	-0.001	30.147	-0.004	-0.004	0.000	0.000	0.000	0.000
122	A	148	ASP	-1	-0.855	-0.916	34.287	0.076	0.076	0.000	0.000	0.000	0.000
123	A	149	GLU	-1	-0.832	-0.916	36.836	0.046	0.046	0.000	0.000	0.000	0.000
124	A	150	ILE	0	-0.056	-0.010	34.280	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	151	LEU	0	-0.018	0.003	31.790	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	152	GLU	-1	-0.879	-0.924	35.860	0.046	0.046	0.000	0.000	0.000	0.000
127	A	153	GLY	0	-0.005	0.002	38.670	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	154	LYS	1	0.735	0.866	40.208	-0.049	-0.049	0.000	0.000	0.000	0.000
129	A	155	LYS	1	0.804	0.886	39.454	-0.048	-0.048	0.000	0.000	0.000	0.000
130	A	156	PRO	0	0.010	0.020	38.937	0.000	0.000	0.000	0.000	0.000	0.000
131	A	157	ILE	0	0.079	0.021	32.697	0.003	0.003	0.000	0.000	0.000	0.000
132	A	158	THR	0	-0.085	-0.042	33.939	0.004	0.004	0.000	0.000	0.000	0.000
133	A	159	ASP	-1	-0.853	-0.924	35.878	0.054	0.054	0.000	0.000	0.000	0.000
134	A	160	LEU	0	-0.034	-0.002	29.308	0.003	0.003	0.000	0.000	0.000	0.000
135	A	161	GLY	0	0.003	0.008	32.831	0.000	0.000	0.000	0.000	0.000	0.000
136	A	162	VAL	0	-0.039	-0.035	26.485	0.010	0.010	0.000	0.000	0.000	0.000
137	A	163	LYS	1	0.811	0.895	29.126	-0.103	-0.103	0.000	0.000	0.000	0.000
138	A	164	ALA	0	0.040	0.022	27.626	0.011	0.011	0.000	0.000	0.000	0.000
139	A	165	ILE	0	-0.073	-0.036	28.280	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	166	ASP	-1	-0.787	-0.885	26.746	0.102	0.102	0.000	0.000	0.000	0.000
141	A	167	ASP	-1	-0.892	-0.953	25.305	0.076	0.076	0.000	0.000	0.000	0.000
142	A	168	HIS	0	-0.062	-0.030	22.067	0.007	0.007	0.000	0.000	0.000	0.000
143	A	169	THR	0	-0.053	-0.036	22.707	0.027	0.027	0.000	0.000	0.000	0.000
144	A	170	LEU	0	-0.016	-0.001	22.868	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	171	GLU	-1	-0.807	-0.890	25.345	0.115	0.115	0.000	0.000	0.000	0.000
146	A	172	VAL	0	0.012	0.010	25.468	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	173	THR	0	-0.041	-0.024	28.718	0.000	0.000	0.000	0.000	0.000	0.000
148	A	174	LEU	0	0.025	0.026	28.709	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	175	SER	0	0.001	-0.019	32.858	-0.005	-0.005	0.000	0.000	0.000	0.000
150	A	176	GLU	-1	-0.923	-0.961	34.355	0.086	0.086	0.000	0.000	0.000	0.000
151	A	177	PRO	0	0.019	0.001	33.059	0.005	0.005	0.000	0.000	0.000	0.000
152	A	178	VAL	0	0.005	0.007	27.826	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	179	PRO	0	0.016	-0.001	27.963	0.012	0.012	0.000	0.000	0.000	0.000
154	A	180	TYR	0	-0.018	-0.015	24.240	0.014	0.014	0.000	0.000	0.000	0.000
155	A	181	PHE	0	0.035	0.024	23.489	0.019	0.019	0.000	0.000	0.000	0.000
156	A	182	TYR	0	0.051	0.008	19.053	0.014	0.014	0.000	0.000	0.000	0.000
157	A	183	LYS	1	0.782	0.869	18.965	-0.246	-0.246	0.000	0.000	0.000	0.000
158	A	184	LEU	0	-0.031	0.010	19.150	0.015	0.015	0.000	0.000	0.000	0.000
159	A	185	LEU	0	-0.010	0.006	18.819	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	186	VAL	0	-0.033	-0.006	14.417	0.028	0.028	0.000	0.000	0.000	0.000
161	A	187	HIS	0	0.005	0.044	15.287	0.005	0.005	0.000	0.000	0.000	0.000
162	A	188	PRO	0	0.059	0.037	16.465	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	189	SER	0	0.017	0.004	17.789	-0.015	-0.015	0.000	0.000	0.000	0.000
164	A	190	THR	0	-0.067	-0.043	19.000	-0.005	-0.005	0.000	0.000	0.000	0.000
165	A	191	SER	0	-0.017	-0.021	17.173	0.023	0.023	0.000	0.000	0.000	0.000
166	A	192	PRO	0	-0.037	-0.004	17.167	-0.018	-0.018	0.000	0.000	0.000	0.000
167	A	193	VAL	0	-0.005	-0.025	19.491	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	194	PRO	0	0.037	0.034	20.894	0.003	0.003	0.000	0.000	0.000	0.000
169	A	195	LYS	1	0.832	0.895	23.433	-0.040	-0.040	0.000	0.000	0.000	0.000
170	A	196	ALA	0	0.001	-0.001	27.004	-0.004	-0.004	0.000	0.000	0.000	0.000
171	A	197	ALA	0	0.020	0.010	25.093	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	198	ILE	0	0.011	-0.001	25.103	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	199	GLU	-1	-0.771	-0.858	28.358	0.025	0.025	0.000	0.000	0.000	0.000
174	A	200	LYS	1	0.882	0.969	30.236	0.024	0.024	0.000	0.000	0.000	0.000
175	A	201	PHE	0	-0.017	-0.020	27.474	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	202	GLY	0	0.042	0.031	31.229	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	203	GLU	-1	-0.916	-0.981	29.597	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	204	LYS	1	0.903	0.959	28.883	0.014	0.014	0.000	0.000	0.000	0.000
179	A	205	TRP	0	-0.046	-0.026	21.069	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	206	THR	0	0.044	0.022	22.941	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	207	GLN	0	0.023	0.015	23.093	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	208	PRO	0	0.032	-0.002	22.225	0.002	0.002	0.000	0.000	0.000	0.000
183	A	209	GLY	0	-0.036	-0.007	22.909	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	210	ASN	0	-0.128	-0.067	24.933	0.001	0.001	0.000	0.000	0.000	0.000
185	A	211	ILE	0	-0.039	0.003	19.407	0.008	0.008	0.000	0.000	0.000	0.000
186	A	212	VAL	0	-0.029	-0.009	19.974	-0.013	-0.013	0.000	0.000	0.000	0.000
187	A	213	THR	0	-0.003	-0.025	14.838	0.016	0.016	0.000	0.000	0.000	0.000
188	A	214	ASN	0	0.069	0.006	14.370	-0.029	-0.029	0.000	0.000	0.000	0.000
189	A	215	GLY	0	-0.030	0.009	10.693	0.077	0.077	0.000	0.000	0.000	0.000
190	A	216	ALA	0	-0.008	-0.016	6.663	-0.052	-0.052	0.000	0.000	0.000	0.000
191	A	217	TYR	0	-0.064	-0.043	6.773	-0.250	-0.250	0.000	0.000	0.000	0.000
192	A	218	THR	0	-0.008	-0.002	11.531	0.094	0.094	0.000	0.000	0.000	0.000
193	A	219	LEU	0	0.021	0.007	15.354	-0.032	-0.032	0.000	0.000	0.000	0.000
194	A	220	LYS	1	0.800	0.899	18.060	0.194	0.194	0.000	0.000	0.000	0.000
195	A	221	ASP	-1	-0.825	-0.909	19.665	-0.146	-0.146	0.000	0.000	0.000	0.000
196	A	222	TRP	0	-0.019	-0.032	20.769	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	223	VAL	0	-0.046	-0.005	23.405	0.006	0.006	0.000	0.000	0.000	0.000
198	A	224	VAL	0	0.063	0.030	25.841	0.000	0.000	0.000	0.000	0.000	0.000
199	A	225	ASN	0	-0.094	-0.053	26.846	0.006	0.006	0.000	0.000	0.000	0.000
200	A	226	GLU	-1	-0.890	-0.920	25.401	-0.090	-0.090	0.000	0.000	0.000	0.000
201	A	227	ARG	1	0.807	0.866	20.802	0.113	0.113	0.000	0.000	0.000	0.000
202	A	228	ILE	0	0.048	0.041	17.513	0.005	0.005	0.000	0.000	0.000	0.000
203	A	229	VAL	0	-0.045	-0.021	16.555	-0.013	-0.013	0.000	0.000	0.000	0.000
204	A	230	LEU	0	0.008	0.006	12.701	0.022	0.022	0.000	0.000	0.000	0.000
205	A	231	GLU	-1	-0.814	-0.907	13.416	-0.411	-0.411	0.000	0.000	0.000	0.000
206	A	232	ARG	1	0.817	0.899	6.926	1.482	1.482	0.000	0.000	0.000	0.000
207	A	233	SER	0	0.004	0.009	10.870	0.060	0.060	0.000	0.000	0.000	0.000
208	A	234	PRO	0	-0.028	-0.028	11.354	-0.032	-0.032	0.000	0.000	0.000	0.000
209	A	235	THR	0	-0.043	-0.040	12.923	-0.008	-0.008	0.000	0.000	0.000	0.000
210	A	236	TYR	0	-0.033	-0.012	5.915	0.146	0.146	0.000	0.000	0.000	0.000
211	A	237	TRP	0	0.031	-0.008	8.970	-0.032	-0.032	0.000	0.000	0.000	0.000
212	A	238	ASN	0	0.025	0.015	4.803	-0.643	-0.609	-0.001	-0.006	-0.027	0.000
213	A	239	ASN	0	0.013	0.014	5.285	-0.621	-0.621	0.000	0.000	0.000	0.000
214	A	240	ALA	0	-0.019	-0.014	6.454	-0.474	-0.474	0.000	0.000	0.000	0.000
215	A	241	LYS	1	0.825	0.906	2.374	-2.053	-0.565	0.752	-0.988	-1.251	0.002
216	A	242	THR	0	-0.004	0.017	1.913	-8.222	-10.959	9.702	-3.847	-3.119	-0.039
217	A	243	VAL	0	-0.057	-0.027	2.306	0.588	0.987	0.828	-0.345	-0.881	-0.001
218	A	244	ILE	0	-0.003	0.009	4.722	0.502	0.561	-0.001	-0.007	-0.051	0.000
219	A	245	ASN	0	0.016	0.015	7.025	-0.228	-0.228	0.000	0.000	0.000	0.000
220	A	246	GLN	0	-0.039	-0.029	10.115	0.071	0.071	0.000	0.000	0.000	0.000
221	A	247	VAL	0	-0.016	-0.012	10.365	-0.030	-0.030	0.000	0.000	0.000	0.000
222	A	248	THR	0	-0.023	-0.004	12.400	0.044	0.044	0.000	0.000	0.000	0.000
223	A	249	TYR	0	-0.002	-0.026	11.965	0.024	0.024	0.000	0.000	0.000	0.000
224	A	250	LEU	0	0.010	-0.001	17.240	0.004	0.004	0.000	0.000	0.000	0.000
225	A	251	PRO	0	0.053	0.038	20.693	0.010	0.010	0.000	0.000	0.000	0.000
226	A	252	ILE	0	-0.040	-0.023	23.143	0.008	0.008	0.000	0.000	0.000	0.000
227	A	253	ALA	0	0.071	0.039	24.780	0.004	0.004	0.000	0.000	0.000	0.000
228	A	254	SER	0	-0.065	-0.011	27.098	0.004	0.004	0.000	0.000	0.000	0.000
229	A	255	GLU	-1	-0.739	-0.872	25.765	0.010	0.010	0.000	0.000	0.000	0.000
230	A	256	VAL	0	-0.008	-0.014	26.229	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	257	THR	0	-0.027	-0.021	27.282	-0.004	-0.004	0.000	0.000	0.000	0.000
232	A	258	ASP	-1	-0.732	-0.860	21.449	-0.040	-0.040	0.000	0.000	0.000	0.000
233	A	259	VAL	0	0.033	0.011	23.333	-0.007	-0.007	0.000	0.000	0.000	0.000
234	A	260	ASN	0	-0.023	-0.018	24.590	-0.004	-0.004	0.000	0.000	0.000	0.000
235	A	261	ARG	1	0.863	0.919	23.497	0.066	0.066	0.000	0.000	0.000	0.000
236	A	262	TYR	0	-0.034	-0.038	17.170	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	263	ARG	1	0.785	0.865	21.569	0.022	0.022	0.000	0.000	0.000	0.000
238	A	264	SER	0	-0.040	-0.018	24.151	0.000	0.000	0.000	0.000	0.000	0.000
239	A	265	GLY	0	-0.026	-0.006	20.917	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	266	GLU	-1	-0.896	-0.921	20.332	-0.103	-0.103	0.000	0.000	0.000	0.000
241	A	267	ILE	0	-0.032	-0.020	17.730	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	268	ASP	-1	-0.779	-0.881	13.332	-0.213	-0.213	0.000	0.000	0.000	0.000
243	A	269	MET	0	-0.033	-0.023	11.502	0.005	0.005	0.000	0.000	0.000	0.000
244	A	270	THR	0	-0.022	-0.002	15.481	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	271	ASN	0	0.010	0.006	17.591	0.014	0.014	0.000	0.000	0.000	0.000
246	A	272	ASN	0	-0.051	-0.022	18.411	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	273	SER	0	-0.050	-0.049	20.359	0.013	0.013	0.000	0.000	0.000	0.000
248	A	274	MET	0	0.014	0.016	22.515	-0.009	-0.009	0.000	0.000	0.000	0.000
249	A	275	PRO	0	-0.005	0.013	26.657	0.005	0.005	0.000	0.000	0.000	0.000
250	A	276	ILE	0	0.008	-0.010	29.997	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	277	GLU	-1	-0.922	-0.961	31.552	0.008	0.008	0.000	0.000	0.000	0.000
252	A	278	LEU	0	0.008	0.008	28.018	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	279	PHE	0	0.041	0.017	24.545	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	280	GLN	0	0.020	0.003	28.010	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	281	LYS	1	0.845	0.926	30.374	0.012	0.012	0.000	0.000	0.000	0.000
256	A	282	LEU	0	0.034	0.011	24.580	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	283	LYS	1	0.844	0.910	21.777	-0.044	-0.044	0.000	0.000	0.000	0.000
258	A	284	LYS	1	0.812	0.904	26.646	-0.009	-0.009	0.000	0.000	0.000	0.000
259	A	285	GLU	-1	-0.824	-0.872	27.787	-0.019	-0.019	0.000	0.000	0.000	0.000
260	A	286	ILE	0	0.000	0.004	22.122	-0.006	-0.006	0.000	0.000	0.000	0.000
261	A	287	PRO	0	0.010	0.004	22.450	0.004	0.004	0.000	0.000	0.000	0.000
262	A	288	ASP	-1	-0.875	-0.936	18.857	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	289	GLU	-1	-0.739	-0.836	17.842	-0.046	-0.046	0.000	0.000	0.000	0.000
264	A	290	VAL	0	-0.048	-0.024	18.442	0.004	0.004	0.000	0.000	0.000	0.000
265	A	291	HIS	0	0.031	0.028	14.134	0.030	0.030	0.000	0.000	0.000	0.000
266	A	292	VAL	0	-0.026	-0.040	18.276	-0.009	-0.009	0.000	0.000	0.000	0.000
267	A	293	ASP	-1	-0.788	-0.869	16.329	0.168	0.168	0.000	0.000	0.000	0.000
268	A	294	PRO	0	-0.032	-0.026	19.192	-0.008	-0.008	0.000	0.000	0.000	0.000
269	A	295	TYR	0	0.018	0.004	18.340	0.012	0.012	0.000	0.000	0.000	0.000
270	A	296	LEU	0	-0.019	0.019	20.436	-0.017	-0.017	0.000	0.000	0.000	0.000
271	A	297	CYS	0	-0.009	-0.025	23.010	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	298	THR	0	-0.021	-0.026	26.314	0.001	0.001	0.000	0.000	0.000	0.000
273	A	299	TYR	0	-0.039	-0.026	29.734	-0.006	-0.006	0.000	0.000	0.000	0.000
274	A	300	TYR	0	-0.024	-0.038	32.651	0.001	0.001	0.000	0.000	0.000	0.000
275	A	301	TYR	0	-0.005	-0.005	35.993	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	302	GLU	-1	-0.738	-0.820	38.765	0.057	0.057	0.000	0.000	0.000	0.000
277	A	303	ILE	0	0.003	-0.005	40.629	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	304	ASN	0	0.001	0.007	44.038	0.003	0.003	0.000	0.000	0.000	0.000
279	A	305	ASN	0	-0.070	-0.071	43.374	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	306	GLN	0	-0.019	-0.007	47.047	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	307	LYS	1	0.841	0.929	50.107	-0.034	-0.034	0.000	0.000	0.000	0.000
282	A	308	PRO	0	-0.016	0.006	52.141	0.000	0.000	0.000	0.000	0.000	0.000
283	A	309	PRO	0	-0.010	-0.015	53.662	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	310	PHE	0	0.021	-0.001	48.880	0.000	0.000	0.000	0.000	0.000	0.000
285	A	311	ASN	0	0.082	0.047	49.357	0.001	0.001	0.000	0.000	0.000	0.000
286	A	312	ASP	-1	-0.822	-0.885	51.098	0.036	0.036	0.000	0.000	0.000	0.000
287	A	313	VAL	0	0.039	0.011	47.042	0.000	0.000	0.000	0.000	0.000	0.000
288	A	314	ARG	1	0.836	0.902	48.602	-0.031	-0.031	0.000	0.000	0.000	0.000
289	A	315	VAL	0	0.007	0.005	50.333	0.000	0.000	0.000	0.000	0.000	0.000
290	A	316	ARG	1	0.792	0.892	45.379	-0.046	-0.046	0.000	0.000	0.000	0.000
291	A	317	THR	0	-0.019	-0.028	45.420	0.001	0.001	0.000	0.000	0.000	0.000
292	A	318	ALA	0	0.017	0.008	46.091	0.001	0.001	0.000	0.000	0.000	0.000
293	A	319	LEU	0	-0.001	-0.006	45.505	0.000	0.000	0.000	0.000	0.000	0.000
294	A	320	LYS	1	0.813	0.909	40.479	-0.055	-0.055	0.000	0.000	0.000	0.000
295	A	321	LEU	0	0.011	0.015	42.185	0.002	0.002	0.000	0.000	0.000	0.000
296	A	322	GLY	0	0.024	0.003	44.199	0.000	0.000	0.000	0.000	0.000	0.000
297	A	323	MET	0	-0.071	-0.009	40.019	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	324	ASP	-1	-0.806	-0.909	41.136	0.039	0.039	0.000	0.000	0.000	0.000
299	A	325	ARG	1	0.849	0.913	36.159	-0.056	-0.056	0.000	0.000	0.000	0.000
300	A	326	ASP	-1	-0.857	-0.912	36.522	0.050	0.050	0.000	0.000	0.000	0.000
301	A	327	ILE	0	-0.023	-0.016	37.559	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	328	ILE	0	-0.004	-0.015	35.720	-0.002	-0.002	0.000	0.000	0.000	0.000
303	A	329	VAL	0	0.011	0.004	32.044	-0.002	-0.002	0.000	0.000	0.000	0.000
304	A	330	ASN	0	-0.044	-0.034	34.043	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	331	LYS	1	0.854	0.929	35.862	-0.030	-0.030	0.000	0.000	0.000	0.000
306	A	332	VAL	0	-0.041	-0.009	38.147	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	333	LYS	1	0.892	0.971	30.525	-0.049	-0.049	0.000	0.000	0.000	0.000
308	A	334	ALA	0	0.011	-0.002	32.679	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	335	GLN	0	0.000	-0.001	27.878	0.002	0.002	0.000	0.000	0.000	0.000
310	A	336	GLY	0	0.022	0.007	27.242	0.005	0.005	0.000	0.000	0.000	0.000
311	A	337	ASN	0	-0.024	-0.011	27.077	0.008	0.008	0.000	0.000	0.000	0.000
312	A	338	MET	0	0.053	0.029	25.513	-0.003	-0.003	0.000	0.000	0.000	0.000
313	A	339	PRO	0	0.023	0.008	29.139	0.001	0.001	0.000	0.000	0.000	0.000
314	A	340	ALA	0	-0.017	0.002	31.697	0.005	0.005	0.000	0.000	0.000	0.000
315	A	341	TYR	0	-0.046	-0.049	30.404	-0.005	-0.005	0.000	0.000	0.000	0.000
316	A	342	GLY	0	0.016	0.006	33.367	-0.002	-0.002	0.000	0.000	0.000	0.000
317	A	343	TYR	0	-0.064	-0.053	32.811	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	344	THR	0	0.015	-0.018	27.300	0.003	0.003	0.000	0.000	0.000	0.000
319	A	345	PRO	0	-0.019	0.006	24.653	-0.004	-0.004	0.000	0.000	0.000	0.000
320	A	346	PRO	0	-0.017	0.001	25.799	0.012	0.012	0.000	0.000	0.000	0.000
321	A	347	TYR	0	-0.039	-0.044	21.057	-0.002	-0.002	0.000	0.000	0.000	0.000
322	A	348	THR	0	-0.001	-0.008	20.969	0.021	0.021	0.000	0.000	0.000	0.000
323	A	349	ASP	-1	-0.822	-0.880	18.241	0.317	0.317	0.000	0.000	0.000	0.000
324	A	350	GLY	0	0.071	0.013	20.893	-0.002	-0.002	0.000	0.000	0.000	0.000
325	A	351	ALA	0	-0.007	-0.002	24.273	-0.018	-0.018	0.000	0.000	0.000	0.000
326	A	352	LYS	1	0.929	0.949	23.799	-0.168	-0.168	0.000	0.000	0.000	0.000
327	A	353	LEU	0	0.005	0.027	28.182	-0.009	-0.009	0.000	0.000	0.000	0.000
328	A	354	THR	0	0.022	0.019	30.789	-0.002	-0.002	0.000	0.000	0.000	0.000
329	A	355	GLN	0	0.018	0.013	31.107	-0.006	-0.006	0.000	0.000	0.000	0.000
330	A	356	PRO	0	0.002	0.017	35.061	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	357	GLU	-1	-0.835	-0.918	38.745	0.046	0.046	0.000	0.000	0.000	0.000
332	A	358	TRP	0	-0.041	-0.037	38.171	-0.002	-0.002	0.000	0.000	0.000	0.000
333	A	359	PHE	0	-0.026	-0.016	33.315	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	360	GLY	0	0.024	0.012	38.735	0.000	0.000	0.000	0.000	0.000	0.000
335	A	361	TRP	0	-0.092	-0.052	39.911	-0.003	-0.003	0.000	0.000	0.000	0.000
336	A	362	SER	0	0.055	0.026	42.433	0.001	0.001	0.000	0.000	0.000	0.000
337	A	363	GLN	0	0.050	0.010	42.740	0.002	0.002	0.000	0.000	0.000	0.000
338	A	364	GLU	-1	-0.965	-0.975	44.927	0.026	0.026	0.000	0.000	0.000	0.000
339	A	365	LYS	1	0.847	0.901	46.934	-0.035	-0.035	0.000	0.000	0.000	0.000
340	A	366	ARG	1	0.839	0.922	39.902	-0.046	-0.046	0.000	0.000	0.000	0.000
341	A	367	ASN	0	0.000	-0.013	46.685	0.001	0.001	0.000	0.000	0.000	0.000
342	A	368	GLU	-1	-0.853	-0.899	49.316	0.030	0.030	0.000	0.000	0.000	0.000
343	A	369	GLU	-1	-0.772	-0.860	49.152	0.033	0.033	0.000	0.000	0.000	0.000
344	A	370	ALA	0	0.003	0.006	48.471	0.000	0.000	0.000	0.000	0.000	0.000
345	A	371	LYS	1	0.860	0.919	50.455	-0.028	-0.028	0.000	0.000	0.000	0.000
346	A	372	LYS	1	0.819	0.899	53.645	-0.032	-0.032	0.000	0.000	0.000	0.000
347	A	373	LEU	0	0.026	0.008	49.804	0.000	0.000	0.000	0.000	0.000	0.000
348	A	374	LEU	0	-0.061	-0.028	52.297	0.000	0.000	0.000	0.000	0.000	0.000
349	A	375	ALA	0	0.035	0.018	55.118	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	376	GLU	-1	-0.915	-0.948	56.167	0.031	0.031	0.000	0.000	0.000	0.000
351	A	377	ALA	0	-0.046	-0.020	55.424	0.000	0.000	0.000	0.000	0.000	0.000
352	A	378	GLY	0	-0.037	-0.006	57.562	0.000	0.000	0.000	0.000	0.000	0.000
353	A	379	TYR	0	-0.085	-0.044	56.727	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	380	THR	0	0.020	-0.025	58.446	0.001	0.001	0.000	0.000	0.000	0.000
355	A	381	ALA	0	-0.041	-0.032	60.010	0.000	0.000	0.000	0.000	0.000	0.000
356	A	382	ASP	-1	-0.865	-0.904	60.985	0.020	0.020	0.000	0.000	0.000	0.000
357	A	383	LYS	1	0.931	0.972	62.244	-0.022	-0.022	0.000	0.000	0.000	0.000
358	A	384	PRO	0	0.019	0.020	57.182	0.001	0.001	0.000	0.000	0.000	0.000
359	A	385	LEU	0	0.046	0.027	52.137	0.000	0.000	0.000	0.000	0.000	0.000
360	A	386	THR	0	-0.059	-0.038	54.531	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	387	ILE	0	0.015	0.016	48.006	0.000	0.000	0.000	0.000	0.000	0.000
362	A	388	ASN	0	-0.095	-0.058	50.531	-0.002	-0.002	0.000	0.000	0.000	0.000
363	A	389	LEU	0	0.003	0.000	43.332	0.002	0.002	0.000	0.000	0.000	0.000
364	A	390	LEU	0	0.018	0.012	43.604	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	391	TYR	0	-0.034	-0.028	40.941	0.002	0.002	0.000	0.000	0.000	0.000
366	A	392	ASN	0	0.047	0.039	37.194	0.001	0.001	0.000	0.000	0.000	0.000
367	A	393	THR	0	0.007	-0.018	40.264	0.000	0.000	0.000	0.000	0.000	0.000
368	A	394	SER	0	-0.002	-0.019	36.936	0.001	0.001	0.000	0.000	0.000	0.000
369	A	395	ASP	-1	-0.805	-0.877	37.913	0.020	0.020	0.000	0.000	0.000	0.000
370	A	396	LEU	0	0.016	0.017	33.420	0.000	0.000	0.000	0.000	0.000	0.000
371	A	397	HIS	0	0.096	0.038	33.696	0.000	0.000	0.000	0.000	0.000	0.000
372	A	398	LYS	1	0.975	1.005	38.374	-0.018	-0.018	0.000	0.000	0.000	0.000
373	A	399	LYS	1	0.846	0.897	38.413	-0.020	-0.020	0.000	0.000	0.000	0.000
374	A	400	LEU	0	0.040	0.021	35.418	0.000	0.000	0.000	0.000	0.000	0.000
375	A	401	ALA	0	0.033	0.029	39.826	0.001	0.001	0.000	0.000	0.000	0.000
376	A	402	ILE	0	-0.027	-0.020	42.758	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	403	ALA	0	-0.008	0.000	41.581	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	404	ALA	0	0.018	0.008	41.922	0.000	0.000	0.000	0.000	0.000	0.000
379	A	405	SER	0	-0.029	-0.015	43.755	0.000	0.000	0.000	0.000	0.000	0.000
380	A	406	SER	0	-0.009	-0.006	46.813	-0.001	-0.001	0.000	0.000	0.000	0.000
381	A	407	LEU	0	-0.003	-0.001	42.279	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	408	TRP	0	0.007	-0.020	43.263	-0.001	-0.001	0.000	0.000	0.000	0.000
383	A	409	LYS	1	0.849	0.926	48.101	-0.023	-0.023	0.000	0.000	0.000	0.000
384	A	410	LYS	1	0.907	0.953	49.432	-0.022	-0.022	0.000	0.000	0.000	0.000
385	A	411	ASN	0	-0.026	-0.014	45.598	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	412	ILE	0	-0.030	-0.020	48.458	0.000	0.000	0.000	0.000	0.000	0.000
387	A	413	GLY	0	0.013	0.026	51.694	0.000	0.000	0.000	0.000	0.000	0.000
388	A	414	VAL	0	0.014	0.011	50.850	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	415	ASN	0	-0.012	-0.004	52.416	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	416	VAL	0	0.018	0.009	47.490	0.001	0.001	0.000	0.000	0.000	0.000
391	A	417	LYS	1	0.958	0.993	50.745	-0.022	-0.022	0.000	0.000	0.000	0.000
392	A	418	LEU	0	0.009	0.003	45.709	0.001	0.001	0.000	0.000	0.000	0.000
393	A	419	VAL	0	0.009	0.009	47.495	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	420	ASN	0	-0.006	0.002	44.783	0.002	0.002	0.000	0.000	0.000	0.000
395	A	421	GLN	0	0.022	0.005	44.499	0.000	0.000	0.000	0.000	0.000	0.000
396	A	422	GLU	-1	-0.854	-0.924	42.613	0.022	0.022	0.000	0.000	0.000	0.000
397	A	423	TRP	0	0.023	-0.005	34.575	0.000	0.000	0.000	0.000	0.000	0.000
398	A	424	LYS	1	1.017	1.004	40.249	-0.022	-0.022	0.000	0.000	0.000	0.000
399	A	425	THR	0	0.052	0.026	42.019	0.001	0.001	0.000	0.000	0.000	0.000
400	A	426	PHE	0	-0.013	0.009	37.784	0.000	0.000	0.000	0.000	0.000	0.000
401	A	427	LEU	0	0.002	-0.003	37.047	0.002	0.002	0.000	0.000	0.000	0.000
402	A	428	ASP	-1	-0.857	-0.906	41.266	0.035	0.035	0.000	0.000	0.000	0.000
403	A	429	THR	0	-0.012	-0.020	44.711	0.000	0.000	0.000	0.000	0.000	0.000
404	A	430	ARG	1	0.801	0.889	37.367	-0.052	-0.052	0.000	0.000	0.000	0.000
405	A	431	HIS	0	0.047	0.021	39.576	0.000	0.000	0.000	0.000	0.000	0.000
406	A	432	GLN	0	-0.064	-0.042	44.311	0.000	0.000	0.000	0.000	0.000	0.000
407	A	433	GLY	0	0.018	0.030	46.879	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	434	THR	0	-0.046	-0.031	48.296	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	435	PHE	0	-0.040	-0.023	43.749	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	436	ASP	-1	-0.816	-0.874	48.402	0.030	0.030	0.000	0.000	0.000	0.000
411	A	437	VAL	0	0.025	0.005	43.734	0.002	0.002	0.000	0.000	0.000	0.000
412	A	438	ALA	0	0.005	0.001	41.948	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	439	ARG	1	0.815	0.908	34.053	-0.048	-0.048	0.000	0.000	0.000	0.000
414	A	440	ALA	0	-0.017	-0.006	36.739	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	441	GLY	0	-0.003	-0.026	32.565	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	442	TRP	0	-0.024	0.001	28.973	-0.009	-0.009	0.000	0.000	0.000	0.000
417	A	444	ALA	0	0.002	0.013	23.114	-0.004	-0.004	0.000	0.000	0.000	0.000
418	A	445	ASP	-1	-0.759	-0.865	23.111	0.136	0.136	0.000	0.000	0.000	0.000
419	A	446	TYR	0	-0.005	-0.014	20.696	0.015	0.015	0.000	0.000	0.000	0.000
420	A	447	ASN	0	0.043	0.010	16.692	-0.054	-0.054	0.000	0.000	0.000	0.000
421	A	448	GLU	-1	-0.771	-0.836	20.337	0.188	0.188	0.000	0.000	0.000	0.000
422	A	449	PRO	0	0.004	0.009	23.533	-0.013	-0.013	0.000	0.000	0.000	0.000
423	A	450	THR	0	-0.014	-0.014	26.953	-0.011	-0.011	0.000	0.000	0.000	0.000
424	A	451	SER	0	0.010	0.018	25.230	-0.013	-0.013	0.000	0.000	0.000	0.000
425	A	452	PHE	0	-0.015	0.006	25.999	-0.008	-0.008	0.000	0.000	0.000	0.000
426	A	453	LEU	0	0.006	-0.001	29.699	-0.010	-0.010	0.000	0.000	0.000	0.000
427	A	454	ASN	0	0.061	0.017	31.258	-0.009	-0.009	0.000	0.000	0.000	0.000
428	A	455	THR	0	-0.040	-0.007	32.058	-0.008	-0.008	0.000	0.000	0.000	0.000
429	A	456	MET	0	-0.035	-0.013	34.796	-0.008	-0.008	0.000	0.000	0.000	0.000
430	A	457	LEU	0	0.028	0.027	35.753	-0.003	-0.003	0.000	0.000	0.000	0.000
431	A	458	SER	0	-0.029	-0.065	39.082	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	459	ASN	0	-0.057	-0.025	40.037	-0.003	-0.003	0.000	0.000	0.000	0.000
433	A	460	SER	0	-0.020	-0.010	36.133	-0.001	-0.001	0.000	0.000	0.000	0.000
434	A	461	SER	0	0.038	0.008	37.151	-0.002	-0.002	0.000	0.000	0.000	0.000
435	A	462	MET	0	-0.005	-0.003	33.846	-0.003	-0.003	0.000	0.000	0.000	0.000
436	A	463	ASN	0	-0.019	-0.008	37.175	-0.001	-0.001	0.000	0.000	0.000	0.000
437	A	464	THR	0	-0.007	-0.030	38.849	-0.003	-0.003	0.000	0.000	0.000	0.000
438	A	465	ALA	0	-0.020	-0.008	40.017	-0.003	-0.003	0.000	0.000	0.000	0.000
439	A	466	HIS	0	-0.046	-0.023	41.810	-0.002	-0.002	0.000	0.000	0.000	0.000
440	A	467	TYR	0	-0.053	-0.044	40.154	-0.002	-0.002	0.000	0.000	0.000	0.000
441	A	468	LYS	1	0.898	0.935	43.054	-0.050	-0.050	0.000	0.000	0.000	0.000
442	A	469	SER	0	-0.014	-0.004	43.079	-0.002	-0.002	0.000	0.000	0.000	0.000
443	A	470	PRO	0	0.065	0.023	43.371	0.003	0.003	0.000	0.000	0.000	0.000
444	A	471	ALA	0	-0.017	0.003	43.880	0.002	0.002	0.000	0.000	0.000	0.000
445	A	472	PHE	0	0.026	0.009	35.380	0.003	0.003	0.000	0.000	0.000	0.000
446	A	473	ASP	-1	-0.746	-0.837	39.100	0.070	0.070	0.000	0.000	0.000	0.000
447	A	474	SER	0	-0.015	-0.006	39.912	0.002	0.002	0.000	0.000	0.000	0.000
448	A	475	ILE	0	-0.072	-0.032	36.510	0.002	0.002	0.000	0.000	0.000	0.000
449	A	476	MET	0	0.030	0.019	32.075	0.006	0.006	0.000	0.000	0.000	0.000
450	A	477	ALA	0	-0.009	0.014	35.608	0.006	0.006	0.000	0.000	0.000	0.000
451	A	478	GLU	-1	-0.821	-0.885	37.455	0.085	0.085	0.000	0.000	0.000	0.000
452	A	479	THR	0	-0.045	-0.046	31.901	0.006	0.006	0.000	0.000	0.000	0.000
453	A	480	LEU	0	-0.005	-0.006	31.646	0.009	0.009	0.000	0.000	0.000	0.000
454	A	481	LYS	1	0.785	0.872	33.688	-0.083	-0.083	0.000	0.000	0.000	0.000
455	A	482	VAL	0	-0.008	0.010	32.254	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	483	THR	0	0.038	0.005	31.486	0.007	0.007	0.000	0.000	0.000	0.000
457	A	484	ASP	-1	-0.805	-0.873	29.907	0.143	0.143	0.000	0.000	0.000	0.000
458	A	485	GLU	-1	-0.768	-0.869	24.753	0.187	0.187	0.000	0.000	0.000	0.000
459	A	486	ALA	0	-0.043	-0.003	27.798	0.000	0.000	0.000	0.000	0.000	0.000
460	A	487	GLN	0	-0.035	-0.047	29.510	-0.010	-0.010	0.000	0.000	0.000	0.000
461	A	488	ARG	1	0.800	0.889	26.879	-0.166	-0.166	0.000	0.000	0.000	0.000
462	A	489	THR	0	-0.029	-0.024	27.205	0.000	0.000	0.000	0.000	0.000	0.000
463	A	490	ALA	0	-0.037	-0.017	29.277	-0.006	-0.006	0.000	0.000	0.000	0.000
464	A	491	LEU	0	-0.029	-0.012	32.816	-0.007	-0.007	0.000	0.000	0.000	0.000
465	A	492	TYR	0	0.008	-0.047	27.458	-0.012	-0.012	0.000	0.000	0.000	0.000
466	A	493	THR	0	-0.031	-0.021	31.352	-0.002	-0.002	0.000	0.000	0.000	0.000
467	A	494	LYS	1	0.923	0.959	32.981	-0.083	-0.083	0.000	0.000	0.000	0.000
468	A	495	ALA	0	0.017	0.023	34.212	-0.006	-0.006	0.000	0.000	0.000	0.000
469	A	496	GLU	-1	-0.721	-0.847	31.888	0.091	0.091	0.000	0.000	0.000	0.000
470	A	497	GLN	0	-0.042	-0.028	35.254	-0.007	-0.007	0.000	0.000	0.000	0.000
471	A	498	GLN	0	-0.026	0.008	38.180	-0.005	-0.005	0.000	0.000	0.000	0.000
472	A	499	LEU	0	0.033	0.019	35.779	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	500	ASP	-1	-0.784	-0.879	38.103	0.058	0.058	0.000	0.000	0.000	0.000
474	A	501	LYS	1	0.821	0.899	39.973	-0.060	-0.060	0.000	0.000	0.000	0.000
475	A	502	ASP	-1	-0.756	-0.850	43.018	0.053	0.053	0.000	0.000	0.000	0.000
476	A	503	SER	0	0.007	0.008	42.172	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	504	ALA	0	0.028	0.037	40.160	-0.002	-0.002	0.000	0.000	0.000	0.000
478	A	505	ILE	0	-0.003	0.001	35.872	-0.002	-0.002	0.000	0.000	0.000	0.000
479	A	506	VAL	0	-0.003	0.001	39.732	0.000	0.000	0.000	0.000	0.000	0.000
480	A	507	PRO	0	0.008	0.017	34.379	-0.001	-0.001	0.000	0.000	0.000	0.000
481	A	508	VAL	0	-0.050	-0.025	34.836	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	509	TYR	0	0.002	-0.024	29.404	-0.005	-0.005	0.000	0.000	0.000	0.000
483	A	510	TYR	0	0.033	0.030	26.714	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	511	TYR	0	0.009	-0.017	25.090	-0.009	-0.009	0.000	0.000	0.000	0.000
485	A	512	VAL	0	-0.023	0.001	22.818	0.011	0.011	0.000	0.000	0.000	0.000
486	A	513	ASN	0	0.002	0.014	19.434	-0.021	-0.021	0.000	0.000	0.000	0.000
487	A	514	ALA	0	-0.021	-0.017	20.886	0.006	0.006	0.000	0.000	0.000	0.000
488	A	515	ARG	1	0.821	0.891	15.061	-0.097	-0.097	0.000	0.000	0.000	0.000
489	A	516	LEU	0	-0.041	-0.018	18.829	0.005	0.005	0.000	0.000	0.000	0.000
490	A	517	VAL	0	0.006	-0.001	12.279	-0.007	-0.007	0.000	0.000	0.000	0.000
491	A	518	LYS	1	0.869	0.945	14.578	0.078	0.078	0.000	0.000	0.000	0.000
492	A	519	PRO	0	0.016	0.002	13.377	-0.004	-0.004	0.000	0.000	0.000	0.000
493	A	520	TRP	0	-0.059	-0.039	12.169	0.010	0.010	0.000	0.000	0.000	0.000
494	A	521	VAL	0	-0.011	-0.007	9.045	-0.070	-0.070	0.000	0.000	0.000	0.000
495	A	522	GLY	0	0.038	0.024	7.045	0.062	0.062	0.000	0.000	0.000	0.000
496	A	523	GLY	0	0.031	-0.003	4.671	-0.068	-0.011	-0.001	-0.007	-0.048	0.000
497	A	524	TYR	0	-0.063	-0.046	5.540	0.154	0.154	0.000	0.000	0.000	0.000
498	A	525	THR	0	-0.008	-0.016	8.425	-0.059	-0.059	0.000	0.000	0.000	0.000
499	A	526	GLY	0	0.042	0.034	10.880	-0.052	-0.052	0.000	0.000	0.000	0.000
500	A	527	LYS	1	0.782	0.869	12.341	-0.270	-0.270	0.000	0.000	0.000	0.000
501	A	528	ASP	-1	-0.753	-0.858	12.026	0.400	0.400	0.000	0.000	0.000	0.000
502	A	529	PRO	0	-0.035	-0.006	13.918	-0.043	-0.043	0.000	0.000	0.000	0.000
503	A	530	LEU	0	0.002	-0.022	16.299	-0.035	-0.035	0.000	0.000	0.000	0.000
504	A	531	ASP	-1	-0.825	-0.876	13.935	0.148	0.148	0.000	0.000	0.000	0.000
505	A	532	ASN	0	0.003	0.008	13.329	-0.067	-0.067	0.000	0.000	0.000	0.000
506	A	533	THR	0	-0.016	-0.028	9.555	0.074	0.074	0.000	0.000	0.000	0.000
507	A	534	TYR	0	0.048	0.030	6.418	-0.017	-0.017	0.000	0.000	0.000	0.000
508	A	535	THR	0	-0.003	-0.052	6.325	0.073	0.073	0.000	0.000	0.000	0.000
509	A	536	ARG	1	0.807	0.898	3.500	-1.900	-1.163	0.006	-0.320	-0.423	-0.001
510	A	537	ASN	0	0.014	0.017	1.850	-8.582	-11.748	12.638	-5.142	-4.330	-0.047
511	A	538	MET	0	-0.050	-0.019	2.879	0.613	1.035	1.312	-0.236	-1.498	-0.010
512	A	539	TYR	0	0.007	-0.006	2.316	-1.884	-1.072	0.808	-0.482	-1.138	-0.002
513	A	540	ILE	0	-0.023	0.004	5.402	0.163	0.163	0.000	0.000	0.000	0.000
514	A	541	VAL	0	0.040	0.022	9.166	-0.057	-0.057	0.000	0.000	0.000	0.000
515	A	542	LYS	1	0.858	0.914	10.884	0.283	0.283	0.000	0.000	0.000	0.000
516	A	543	HIS	1	0.880	0.948	14.077	0.247	0.247	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:27:ALA)