FMO DATABASE

FMODB ID: G5951

Calculation Name: 3S6K-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3S6K

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-24

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	438
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7428346.4854
FMO2-HF: Nuclear repulsion	7260598.548122
FMO2-HF: Total energy	-167747.937277
FMO2-MP2: Total energy	-168243.790994

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:10:GLN)

Summations of interaction energy for fragment #1(A:10:GLN)

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.
-21.869	-16.488	1.799	-2.989	-4.19	0.012

Interaction energy analysis for fragmet #1(A:10:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.047 / q_NPA : 0.011

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	12	ARG	1	0.932	0.958	3.297	-5.309	-3.182	0.070	-0.939	-1.258	0.006
4	A	13	GLN	0	-0.041	-0.012	2.313	-5.581	-3.266	1.726	-1.679	-2.362	0.007
5	A	14	THR	0	-0.011	-0.020	4.190	-2.183	-1.757	0.002	-0.149	-0.279	0.000
6	A	15	ILE	0	0.067	0.040	6.162	-0.559	-0.559	0.000	0.000	0.000	0.000
7	A	16	VAL	0	0.043	0.009	8.191	-0.474	-0.474	0.000	0.000	0.000	0.000
8	A	17	ARG	1	0.869	0.941	7.074	-2.359	-2.359	0.000	0.000	0.000	0.000
9	A	18	LEU	0	0.009	0.006	9.923	-0.215	-0.215	0.000	0.000	0.000	0.000
10	A	19	LEU	0	-0.001	0.005	11.898	-0.189	-0.189	0.000	0.000	0.000	0.000
11	A	20	SER	0	-0.031	-0.042	13.485	-0.146	-0.146	0.000	0.000	0.000	0.000
12	A	21	SER	0	-0.033	0.005	15.249	-0.102	-0.102	0.000	0.000	0.000	0.000
13	A	22	MET	0	-0.040	-0.017	17.469	-0.053	-0.053	0.000	0.000	0.000	0.000
14	A	23	ALA	0	0.046	0.025	19.631	-0.007	-0.007	0.000	0.000	0.000	0.000
15	A	24	SER	0	0.018	0.009	20.438	-0.009	-0.009	0.000	0.000	0.000	0.000
16	A	25	ALA	0	0.003	0.011	17.031	0.028	0.028	0.000	0.000	0.000	0.000
17	A	26	LYS	1	0.844	0.930	16.380	-0.325	-0.325	0.000	0.000	0.000	0.000
18	A	27	GLU	-1	-0.763	-0.877	17.432	0.485	0.485	0.000	0.000	0.000	0.000
19	A	28	ILE	0	0.012	0.010	14.082	-0.017	-0.017	0.000	0.000	0.000	0.000
20	A	29	SER	0	-0.045	-0.046	12.574	0.050	0.050	0.000	0.000	0.000	0.000
21	A	30	GLN	0	-0.013	-0.010	12.687	0.060	0.060	0.000	0.000	0.000	0.000
22	A	31	TYR	0	0.014	-0.009	14.809	-0.035	-0.035	0.000	0.000	0.000	0.000
23	A	32	LEU	0	0.005	0.004	9.587	-0.017	-0.017	0.000	0.000	0.000	0.000
24	A	33	LYS	1	0.822	0.890	9.680	-0.818	-0.818	0.000	0.000	0.000	0.000
25	A	34	ARG	1	0.801	0.910	11.497	-0.217	-0.217	0.000	0.000	0.000	0.000
26	A	35	PHE	0	0.061	0.041	11.146	-0.067	-0.067	0.000	0.000	0.000	0.000
27	A	36	SER	0	-0.074	-0.029	7.091	0.076	0.076	0.000	0.000	0.000	0.000
28	A	37	GLN	0	-0.015	-0.009	8.446	0.051	0.051	0.000	0.000	0.000	0.000
29	A	38	LEU	0	0.009	0.007	9.663	0.016	0.016	0.000	0.000	0.000	0.000
30	A	39	ASP	-1	-0.823	-0.903	12.803	-0.685	-0.685	0.000	0.000	0.000	0.000
31	A	40	ALA	0	-0.001	0.006	9.750	-0.177	-0.177	0.000	0.000	0.000	0.000
32	A	41	LYS	1	0.867	0.911	11.050	0.726	0.726	0.000	0.000	0.000	0.000
33	A	42	ARG	1	0.833	0.921	14.097	0.526	0.526	0.000	0.000	0.000	0.000
34	A	43	PHE	0	0.017	0.013	11.565	0.119	0.119	0.000	0.000	0.000	0.000
35	A	44	ALA	0	-0.015	-0.010	13.706	0.066	0.066	0.000	0.000	0.000	0.000
36	A	45	VAL	0	0.046	0.037	15.956	-0.071	-0.071	0.000	0.000	0.000	0.000
37	A	46	VAL	0	-0.037	-0.032	17.811	0.059	0.059	0.000	0.000	0.000	0.000
38	A	47	LYS	1	0.837	0.933	20.150	0.106	0.106	0.000	0.000	0.000	0.000
39	A	48	VAL	0	0.003	-0.005	22.604	0.028	0.028	0.000	0.000	0.000	0.000
40	A	49	GLY	0	0.034	0.002	25.400	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	50	GLY	0	-0.012	-0.017	28.877	0.004	0.004	0.000	0.000	0.000	0.000
42	A	51	ALA	0	-0.021	-0.012	31.315	0.003	0.003	0.000	0.000	0.000	0.000
43	A	52	VAL	0	0.001	0.005	26.232	0.012	0.012	0.000	0.000	0.000	0.000
44	A	53	LEU	0	0.005	0.005	25.806	0.004	0.004	0.000	0.000	0.000	0.000
45	A	54	ARG	1	0.817	0.902	27.941	0.034	0.034	0.000	0.000	0.000	0.000
46	A	55	ASP	-1	-0.904	-0.947	30.194	-0.023	-0.023	0.000	0.000	0.000	0.000
47	A	56	ASP	-1	-0.874	-0.940	25.577	0.027	0.027	0.000	0.000	0.000	0.000
48	A	57	LEU	0	0.028	0.015	24.491	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	58	GLU	-1	-0.869	-0.924	23.275	-0.072	-0.072	0.000	0.000	0.000	0.000
50	A	59	ALA	0	0.034	0.020	21.290	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	60	LEU	0	-0.041	-0.002	20.057	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	61	THR	0	-0.010	-0.032	19.285	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	62	SER	0	0.043	0.038	16.976	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	63	SER	0	-0.090	-0.063	15.642	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	64	LEU	0	-0.015	-0.020	14.521	-0.039	-0.039	0.000	0.000	0.000	0.000
56	A	65	SER	0	-0.007	-0.012	13.710	-0.135	-0.135	0.000	0.000	0.000	0.000
57	A	66	PHE	0	0.009	0.017	10.950	-0.138	-0.138	0.000	0.000	0.000	0.000
58	A	67	LEU	0	-0.038	-0.014	9.444	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	68	GLN	0	0.028	-0.014	8.505	-0.228	-0.228	0.000	0.000	0.000	0.000
60	A	69	GLU	-1	-0.959	-0.964	8.520	-0.603	-0.603	0.000	0.000	0.000	0.000
61	A	70	VAL	0	-0.043	-0.015	4.532	-0.183	-0.066	-0.001	-0.005	-0.110	0.000
62	A	71	GLY	0	-0.030	-0.014	3.628	-3.659	-3.263	0.002	-0.217	-0.181	-0.001
63	A	72	LEU	0	-0.071	-0.022	6.005	0.395	0.395	0.000	0.000	0.000	0.000
64	A	73	THR	0	0.009	-0.016	8.544	0.305	0.305	0.000	0.000	0.000	0.000
65	A	74	PRO	0	-0.034	0.009	11.440	0.085	0.085	0.000	0.000	0.000	0.000
66	A	75	ILE	0	0.040	0.018	14.623	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	76	VAL	0	-0.010	-0.004	17.685	0.069	0.069	0.000	0.000	0.000	0.000
68	A	77	LEU	0	0.015	0.020	20.476	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	78	HIS	0	-0.015	-0.014	24.210	0.046	0.046	0.000	0.000	0.000	0.000
70	A	79	GLY	0	0.101	0.032	26.822	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	80	ALA	0	-0.039	0.004	30.630	0.016	0.016	0.000	0.000	0.000	0.000
72	A	81	GLY	0	0.012	0.000	32.353	0.004	0.004	0.000	0.000	0.000	0.000
73	A	82	PRO	0	0.033	0.007	34.196	0.001	0.001	0.000	0.000	0.000	0.000
74	A	83	GLN	0	0.061	0.026	31.472	0.007	0.007	0.000	0.000	0.000	0.000
75	A	84	LEU	0	-0.001	0.014	36.523	0.001	0.001	0.000	0.000	0.000	0.000
76	A	85	ASP	-1	-0.740	-0.817	38.274	-0.059	-0.059	0.000	0.000	0.000	0.000
77	A	86	ALA	0	-0.007	0.019	40.362	0.004	0.004	0.000	0.000	0.000	0.000
78	A	87	GLU	-1	-0.926	-0.972	39.707	-0.071	-0.071	0.000	0.000	0.000	0.000
79	A	88	LEU	0	-0.072	-0.029	41.985	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	89	SER	0	-0.042	-0.057	43.975	0.003	0.003	0.000	0.000	0.000	0.000
81	A	90	ALA	0	-0.020	0.009	45.450	0.003	0.003	0.000	0.000	0.000	0.000
82	A	91	ALA	0	-0.023	0.000	47.189	0.001	0.001	0.000	0.000	0.000	0.000
83	A	92	GLY	0	0.019	0.010	48.372	0.002	0.002	0.000	0.000	0.000	0.000
84	A	93	ILE	0	-0.027	-0.031	48.269	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	94	GLH	0	-0.033	-0.024	42.530	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	95	LYS	1	0.906	0.938	47.262	0.035	0.035	0.000	0.000	0.000	0.000
87	A	96	GLN	0	-0.014	-0.022	48.221	0.000	0.000	0.000	0.000	0.000	0.000
88	A	97	THR	0	-0.004	0.001	45.022	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	98	VAL	0	-0.015	0.004	47.304	0.003	0.003	0.000	0.000	0.000	0.000
90	A	99	ASN	0	0.042	0.038	46.106	0.005	0.005	0.000	0.000	0.000	0.000
91	A	100	GLY	0	0.020	0.013	43.830	0.000	0.000	0.000	0.000	0.000	0.000
92	A	101	LEU	0	-0.028	-0.023	39.166	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	102	ARG	1	0.784	0.848	39.734	0.066	0.066	0.000	0.000	0.000	0.000
94	A	103	VAL	0	0.019	0.017	43.714	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	104	THR	0	-0.030	-0.014	42.019	0.000	0.000	0.000	0.000	0.000	0.000
96	A	105	SER	0	0.036	0.024	45.160	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	106	PRO	0	0.068	0.022	45.894	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	107	HIS	0	0.022	0.002	45.596	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	108	ALA	0	0.031	0.026	44.820	0.000	0.000	0.000	0.000	0.000	0.000
100	A	109	LEU	0	0.018	0.000	41.249	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	110	ALA	0	-0.051	-0.025	40.626	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	111	ILE	0	0.014	0.015	41.093	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	112	VAL	0	0.054	0.022	37.872	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	113	ARG	1	0.977	1.001	36.321	0.119	0.119	0.000	0.000	0.000	0.000
105	A	114	LYS	1	0.917	0.959	35.521	0.106	0.106	0.000	0.000	0.000	0.000
106	A	115	VAL	0	0.058	0.039	34.917	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	116	PHE	0	0.008	0.016	31.040	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	117	GLN	0	0.020	0.015	31.127	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	118	ALA	0	-0.004	-0.002	30.846	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	119	SER	0	-0.030	-0.037	30.074	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	120	ASN	0	0.009	0.005	25.532	0.004	0.004	0.000	0.000	0.000	0.000
112	A	121	LEU	0	0.023	0.007	26.073	-0.017	-0.017	0.000	0.000	0.000	0.000
113	A	122	LYS	1	0.873	0.949	26.426	0.139	0.139	0.000	0.000	0.000	0.000
114	A	123	LEU	0	0.030	0.019	22.044	0.006	0.006	0.000	0.000	0.000	0.000
115	A	124	VAL	0	-0.020	-0.014	22.036	-0.014	-0.014	0.000	0.000	0.000	0.000
116	A	125	GLU	-1	-0.867	-0.953	21.953	-0.285	-0.285	0.000	0.000	0.000	0.000
117	A	126	ALA	0	-0.045	-0.017	23.429	0.007	0.007	0.000	0.000	0.000	0.000
118	A	127	LEU	0	-0.014	-0.003	17.509	0.010	0.010	0.000	0.000	0.000	0.000
119	A	128	GLN	0	0.002	-0.002	18.556	-0.063	-0.063	0.000	0.000	0.000	0.000
120	A	129	GLN	0	-0.068	-0.041	20.042	0.005	0.005	0.000	0.000	0.000	0.000
121	A	130	ASN	0	-0.039	-0.020	16.708	0.057	0.057	0.000	0.000	0.000	0.000
122	A	131	GLY	0	0.002	0.013	16.551	0.029	0.029	0.000	0.000	0.000	0.000
123	A	132	ALA	0	-0.050	-0.015	14.175	-0.085	-0.085	0.000	0.000	0.000	0.000
124	A	133	ARG	1	0.874	0.934	12.781	1.158	1.158	0.000	0.000	0.000	0.000
125	A	134	ALA	0	0.012	0.027	16.306	-0.070	-0.070	0.000	0.000	0.000	0.000
126	A	135	THR	0	0.019	-0.011	18.757	0.016	0.016	0.000	0.000	0.000	0.000
127	A	136	SER	0	0.000	-0.004	21.240	0.015	0.015	0.000	0.000	0.000	0.000
128	A	137	ILE	0	0.005	0.016	23.111	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	138	THR	0	-0.031	-0.013	25.717	0.007	0.007	0.000	0.000	0.000	0.000
130	A	139	GLY	0	0.002	-0.003	29.020	0.024	0.024	0.000	0.000	0.000	0.000
131	A	140	GLY	0	0.040	0.030	29.431	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	141	VAL	0	-0.037	-0.015	26.242	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	142	PHE	0	0.029	0.008	27.627	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	143	GLU	-1	-0.817	-0.892	31.891	-0.155	-0.155	0.000	0.000	0.000	0.000
135	A	144	ALA	0	-0.085	-0.048	35.045	0.011	0.011	0.000	0.000	0.000	0.000
136	A	145	GLU	-1	-0.782	-0.877	37.214	-0.116	-0.116	0.000	0.000	0.000	0.000
137	A	146	TYR	0	-0.029	-0.030	40.679	0.005	0.005	0.000	0.000	0.000	0.000
138	A	147	LEU	0	-0.005	0.011	41.587	0.004	0.004	0.000	0.000	0.000	0.000
139	A	148	ASN	0	-0.029	-0.053	44.511	0.003	0.003	0.000	0.000	0.000	0.000
140	A	149	ARG	1	0.863	0.932	47.595	0.061	0.061	0.000	0.000	0.000	0.000
141	A	150	ASP	-1	-0.792	-0.879	49.332	-0.059	-0.059	0.000	0.000	0.000	0.000
142	A	151	THR	0	-0.029	-0.013	49.590	0.000	0.000	0.000	0.000	0.000	0.000
143	A	152	TYR	0	0.023	0.009	45.608	0.004	0.004	0.000	0.000	0.000	0.000
144	A	153	GLY	0	-0.004	0.000	46.310	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	154	LEU	0	-0.026	-0.011	43.773	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	155	VAL	0	-0.010	-0.010	40.465	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	156	GLY	0	0.013	-0.015	39.933	0.003	0.003	0.000	0.000	0.000	0.000
148	A	157	GLU	-1	-0.861	-0.927	36.294	-0.106	-0.106	0.000	0.000	0.000	0.000
149	A	158	VAL	0	-0.035	-0.015	32.293	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	159	LYS	1	0.732	0.840	34.071	0.132	0.132	0.000	0.000	0.000	0.000
151	A	160	ALA	0	0.042	0.032	32.935	0.001	0.001	0.000	0.000	0.000	0.000
152	A	161	VAL	0	-0.033	-0.009	27.961	0.005	0.005	0.000	0.000	0.000	0.000
153	A	162	ASN	0	-0.033	-0.020	28.222	-0.015	-0.015	0.000	0.000	0.000	0.000
154	A	163	LEU	0	0.076	0.033	20.984	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	164	ALA	0	0.021	0.030	22.979	-0.043	-0.043	0.000	0.000	0.000	0.000
156	A	165	PRO	0	-0.044	-0.033	23.166	-0.045	-0.045	0.000	0.000	0.000	0.000
157	A	166	ILE	0	0.006	0.003	20.065	-0.035	-0.035	0.000	0.000	0.000	0.000
158	A	167	GLU	-1	-0.819	-0.925	18.441	-0.604	-0.604	0.000	0.000	0.000	0.000
159	A	168	ALA	0	-0.008	0.020	18.129	-0.094	-0.094	0.000	0.000	0.000	0.000
160	A	169	SER	0	-0.005	0.005	18.301	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	170	LEU	0	0.002	-0.001	14.497	-0.082	-0.082	0.000	0.000	0.000	0.000
162	A	171	GLN	0	-0.072	-0.042	13.413	-0.199	-0.199	0.000	0.000	0.000	0.000
163	A	172	ALA	0	-0.015	0.008	14.074	-0.120	-0.120	0.000	0.000	0.000	0.000
164	A	173	GLY	0	-0.007	0.004	11.690	-0.106	-0.106	0.000	0.000	0.000	0.000
165	A	174	SER	0	-0.032	-0.033	12.400	-0.029	-0.029	0.000	0.000	0.000	0.000
166	A	175	ILE	0	-0.009	-0.002	13.883	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	176	PRO	0	0.001	0.015	16.345	0.077	0.077	0.000	0.000	0.000	0.000
168	A	177	VAL	0	-0.028	-0.018	19.829	0.025	0.025	0.000	0.000	0.000	0.000
169	A	178	ILE	0	0.038	0.008	22.053	0.020	0.020	0.000	0.000	0.000	0.000
170	A	179	THR	0	-0.021	-0.018	25.006	0.017	0.017	0.000	0.000	0.000	0.000
171	A	180	SER	0	-0.004	-0.024	28.640	0.000	0.000	0.000	0.000	0.000	0.000
172	A	181	LEU	0	-0.071	-0.040	31.021	0.016	0.016	0.000	0.000	0.000	0.000
173	A	182	GLY	0	0.043	0.012	32.718	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	183	GLU	-1	-0.941	-0.973	34.304	-0.199	-0.199	0.000	0.000	0.000	0.000
175	A	184	THR	0	0.001	-0.004	36.763	0.000	0.000	0.000	0.000	0.000	0.000
176	A	185	PRO	0	0.029	0.009	39.040	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	186	SER	0	-0.044	-0.017	40.115	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	187	GLY	0	0.027	0.018	38.879	0.004	0.004	0.000	0.000	0.000	0.000
179	A	188	GLN	0	-0.037	0.000	39.958	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	189	ILE	0	0.004	-0.001	36.897	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	190	LEU	0	-0.045	-0.013	39.054	0.005	0.005	0.000	0.000	0.000	0.000
182	A	191	ASN	0	0.007	0.005	37.185	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	192	VAL	0	0.050	0.034	33.406	0.003	0.003	0.000	0.000	0.000	0.000
184	A	193	ASN	0	-0.031	-0.005	35.050	0.000	0.000	0.000	0.000	0.000	0.000
185	A	194	ALA	0	0.092	0.032	30.740	-0.007	-0.007	0.000	0.000	0.000	0.000
186	A	195	ASP	-1	-0.855	-0.907	30.155	-0.084	-0.084	0.000	0.000	0.000	0.000
187	A	196	PHE	0	0.043	0.014	30.835	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	197	ALA	0	0.049	0.025	30.326	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	198	ALA	0	-0.021	-0.015	26.590	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	199	ASN	0	0.021	0.004	26.752	-0.009	-0.009	0.000	0.000	0.000	0.000
191	A	200	GLU	-1	-0.821	-0.893	28.192	-0.171	-0.171	0.000	0.000	0.000	0.000
192	A	201	LEU	0	0.005	0.000	22.922	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	202	VAL	0	-0.031	-0.027	23.083	-0.031	-0.031	0.000	0.000	0.000	0.000
194	A	203	GLN	0	-0.032	-0.012	24.159	0.007	0.007	0.000	0.000	0.000	0.000
195	A	204	GLU	-1	-0.812	-0.929	24.236	-0.316	-0.316	0.000	0.000	0.000	0.000
196	A	205	LEU	0	-0.062	-0.023	18.638	-0.032	-0.032	0.000	0.000	0.000	0.000
197	A	206	GLN	0	-0.040	-0.035	20.146	-0.025	-0.025	0.000	0.000	0.000	0.000
198	A	207	PRO	0	0.001	0.016	18.070	-0.026	-0.026	0.000	0.000	0.000	0.000
199	A	208	TYR	0	0.013	0.006	13.888	0.087	0.087	0.000	0.000	0.000	0.000
200	A	209	LYS	1	0.808	0.902	16.196	-0.044	-0.044	0.000	0.000	0.000	0.000
201	A	210	ILE	0	0.031	0.018	18.101	-0.064	-0.064	0.000	0.000	0.000	0.000
202	A	211	ILE	0	-0.055	-0.026	18.377	0.044	0.044	0.000	0.000	0.000	0.000
203	A	212	PHE	0	0.018	0.001	21.453	-0.031	-0.031	0.000	0.000	0.000	0.000
204	A	213	LEU	0	0.006	0.001	21.130	0.026	0.026	0.000	0.000	0.000	0.000
205	A	214	THR	0	-0.037	-0.029	24.372	-0.015	-0.015	0.000	0.000	0.000	0.000
206	A	215	GLY	0	0.016	0.002	27.750	0.013	0.013	0.000	0.000	0.000	0.000
207	A	216	THR	0	0.006	0.002	29.644	0.007	0.007	0.000	0.000	0.000	0.000
208	A	217	GLY	0	-0.017	-0.017	27.668	0.011	0.011	0.000	0.000	0.000	0.000
209	A	218	GLY	0	0.031	0.030	28.443	0.014	0.014	0.000	0.000	0.000	0.000
210	A	219	LEU	0	-0.048	-0.019	29.541	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	220	LEU	0	-0.028	-0.011	32.654	0.011	0.011	0.000	0.000	0.000	0.000
212	A	221	ASP	-1	-0.741	-0.881	35.491	0.084	0.084	0.000	0.000	0.000	0.000
213	A	222	ALA	0	-0.042	-0.031	38.298	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	223	GLU	-1	-0.952	-0.964	40.000	0.094	0.094	0.000	0.000	0.000	0.000
215	A	224	GLY	0	-0.035	-0.013	38.616	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	225	LYS	1	0.860	0.924	35.286	-0.107	-0.107	0.000	0.000	0.000	0.000
217	A	226	LEU	0	-0.016	-0.011	28.350	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	227	ILE	0	0.026	0.026	31.983	0.013	0.013	0.000	0.000	0.000	0.000
219	A	228	ASP	-1	-0.810	-0.906	26.996	0.190	0.190	0.000	0.000	0.000	0.000
220	A	229	SER	0	-0.070	-0.032	27.182	0.010	0.010	0.000	0.000	0.000	0.000
221	A	230	ILE	0	0.034	0.023	28.995	-0.012	-0.012	0.000	0.000	0.000	0.000
222	A	231	ASN	0	-0.011	-0.018	28.984	0.005	0.005	0.000	0.000	0.000	0.000
223	A	232	LEU	0	0.042	0.023	30.530	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	233	SER	0	-0.050	-0.029	32.312	-0.006	-0.006	0.000	0.000	0.000	0.000
225	A	234	THR	0	-0.049	-0.036	33.727	0.001	0.001	0.000	0.000	0.000	0.000
226	A	235	GLU	-1	-0.856	-0.921	33.285	0.093	0.093	0.000	0.000	0.000	0.000
227	A	236	TYR	0	-0.024	-0.004	36.084	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	237	ASP	-1	-0.834	-0.920	37.491	0.026	0.026	0.000	0.000	0.000	0.000
229	A	238	HIS	0	-0.032	-0.025	39.656	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	239	LEU	0	-0.014	0.001	35.590	0.004	0.004	0.000	0.000	0.000	0.000
231	A	240	MET	0	-0.094	-0.036	38.965	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	241	GLN	0	-0.047	-0.018	40.931	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	242	GLN	0	-0.036	-0.013	42.299	0.000	0.000	0.000	0.000	0.000	0.000
234	A	243	PRO	0	0.032	-0.002	43.531	0.000	0.000	0.000	0.000	0.000	0.000
235	A	244	TRP	0	0.002	0.005	37.477	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	245	ILE	0	-0.001	0.015	38.430	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	246	ASN	0	-0.021	-0.028	39.691	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	247	GLY	0	0.019	0.000	42.144	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	248	GLY	0	-0.017	-0.012	39.589	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	249	MET	0	-0.022	0.002	35.721	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	250	ARG	1	0.871	0.939	36.697	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	251	VAL	0	0.084	0.041	37.078	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	252	LYS	1	0.813	0.905	30.712	0.040	0.040	0.000	0.000	0.000	0.000
244	A	253	ILE	0	0.037	0.019	32.894	-0.003	-0.003	0.000	0.000	0.000	0.000
245	A	254	GLU	-1	-0.807	-0.918	33.811	-0.011	-0.011	0.000	0.000	0.000	0.000
246	A	255	GLN	0	-0.038	-0.022	31.541	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	256	ILE	0	0.004	-0.003	28.411	-0.009	-0.009	0.000	0.000	0.000	0.000
248	A	257	LYS	1	0.817	0.898	30.051	0.015	0.015	0.000	0.000	0.000	0.000
249	A	258	ASP	-1	-0.884	-0.927	32.527	-0.071	-0.071	0.000	0.000	0.000	0.000
250	A	259	LEU	0	0.013	0.005	26.684	-0.009	-0.009	0.000	0.000	0.000	0.000
251	A	260	LEU	0	-0.043	-0.020	25.261	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	261	ASP	-1	-0.833	-0.905	28.126	-0.014	-0.014	0.000	0.000	0.000	0.000
253	A	262	ARG	1	0.780	0.894	28.242	0.097	0.097	0.000	0.000	0.000	0.000
254	A	263	LEU	0	0.000	0.011	22.999	-0.027	-0.027	0.000	0.000	0.000	0.000
255	A	264	PRO	0	0.006	0.002	21.062	0.021	0.021	0.000	0.000	0.000	0.000
256	A	265	LEU	0	-0.035	0.000	23.508	0.003	0.003	0.000	0.000	0.000	0.000
257	A	266	GLU	-1	-0.844	-0.934	18.570	0.049	0.049	0.000	0.000	0.000	0.000
258	A	267	SER	0	-0.022	0.014	19.937	0.041	0.041	0.000	0.000	0.000	0.000
259	A	268	SER	0	-0.023	-0.016	20.442	0.033	0.033	0.000	0.000	0.000	0.000
260	A	269	VAL	0	0.068	0.045	21.772	-0.017	-0.017	0.000	0.000	0.000	0.000
261	A	270	SER	0	-0.006	-0.024	21.454	0.033	0.033	0.000	0.000	0.000	0.000
262	A	271	ILE	0	-0.052	-0.010	23.552	-0.030	-0.030	0.000	0.000	0.000	0.000
263	A	272	THR	0	0.024	0.006	21.178	0.017	0.017	0.000	0.000	0.000	0.000
264	A	273	ARG	1	0.901	0.943	24.511	-0.122	-0.122	0.000	0.000	0.000	0.000
265	A	274	PRO	0	0.044	0.014	21.401	0.016	0.016	0.000	0.000	0.000	0.000
266	A	275	ALA	0	0.030	0.015	20.322	0.012	0.012	0.000	0.000	0.000	0.000
267	A	276	ASP	-1	-0.822	-0.898	21.071	0.209	0.209	0.000	0.000	0.000	0.000
268	A	277	LEU	0	0.021	0.026	16.082	0.037	0.037	0.000	0.000	0.000	0.000
269	A	278	ALA	0	0.031	0.003	14.679	0.005	0.005	0.000	0.000	0.000	0.000
270	A	279	LYS	1	0.859	0.913	15.599	-0.168	-0.168	0.000	0.000	0.000	0.000
271	A	280	GLU	-1	-0.787	-0.867	18.284	0.188	0.188	0.000	0.000	0.000	0.000
272	A	281	LEU	0	-0.031	-0.005	14.436	0.000	0.000	0.000	0.000	0.000	0.000
273	A	282	PHE	0	-0.040	-0.011	10.096	0.083	0.083	0.000	0.000	0.000	0.000
274	A	283	THR	0	-0.025	-0.026	14.765	0.098	0.098	0.000	0.000	0.000	0.000
275	A	284	HIS	0	-0.009	-0.002	18.338	-0.080	-0.080	0.000	0.000	0.000	0.000
276	A	285	LYS	1	0.805	0.886	21.219	-0.242	-0.242	0.000	0.000	0.000	0.000
277	A	286	GLY	0	0.044	0.043	21.075	-0.035	-0.035	0.000	0.000	0.000	0.000
278	A	287	SER	0	-0.113	-0.076	21.935	0.008	0.008	0.000	0.000	0.000	0.000
279	A	288	GLY	0	0.080	0.041	25.023	-0.022	-0.022	0.000	0.000	0.000	0.000
280	A	289	THR	0	-0.035	-0.011	25.883	0.011	0.011	0.000	0.000	0.000	0.000
281	A	290	LEU	0	0.006	0.009	21.674	-0.023	-0.023	0.000	0.000	0.000	0.000
282	A	291	VAL	0	-0.015	-0.017	25.299	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	292	ARG	1	0.911	0.958	20.993	-0.211	-0.211	0.000	0.000	0.000	0.000
284	A	293	ARG	1	0.902	0.950	26.908	0.009	0.009	0.000	0.000	0.000	0.000
285	A	294	GLY	0	0.042	0.024	27.636	0.004	0.004	0.000	0.000	0.000	0.000
286	A	295	GLU	-1	-0.753	-0.853	28.396	0.079	0.079	0.000	0.000	0.000	0.000
287	A	296	ARG	1	0.949	0.972	31.264	-0.022	-0.022	0.000	0.000	0.000	0.000
288	A	297	VAL	0	-0.044	-0.031	33.360	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	298	LEU	0	-0.012	0.017	35.804	-0.006	-0.006	0.000	0.000	0.000	0.000
290	A	299	ARG	1	0.954	0.975	38.959	-0.050	-0.050	0.000	0.000	0.000	0.000
291	A	300	ALA	0	-0.008	-0.006	41.519	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	301	THR	0	-0.035	-0.046	43.838	0.005	0.005	0.000	0.000	0.000	0.000
293	A	302	SER	0	-0.015	0.006	46.706	0.001	0.001	0.000	0.000	0.000	0.000
294	A	303	TRP	0	0.026	-0.010	44.694	0.003	0.003	0.000	0.000	0.000	0.000
295	A	304	ASP	-1	-0.955	-0.970	45.080	0.044	0.044	0.000	0.000	0.000	0.000
296	A	305	GLU	-1	-0.831	-0.906	44.533	0.050	0.050	0.000	0.000	0.000	0.000
297	A	306	LEU	0	-0.031	-0.026	39.960	0.002	0.002	0.000	0.000	0.000	0.000
298	A	307	ASP	-1	-0.808	-0.909	38.080	0.051	0.051	0.000	0.000	0.000	0.000
299	A	308	LEU	0	0.030	0.009	38.327	0.008	0.008	0.000	0.000	0.000	0.000
300	A	309	PRO	0	0.003	0.011	38.545	0.007	0.007	0.000	0.000	0.000	0.000
301	A	310	ARG	1	0.895	0.939	31.359	-0.055	-0.055	0.000	0.000	0.000	0.000
302	A	311	LEU	0	-0.003	0.000	33.809	0.011	0.011	0.000	0.000	0.000	0.000
303	A	312	THR	0	-0.060	-0.039	34.622	0.012	0.012	0.000	0.000	0.000	0.000
304	A	313	SER	0	-0.010	-0.027	31.244	0.009	0.009	0.000	0.000	0.000	0.000
305	A	314	LEU	0	-0.043	-0.011	29.133	0.014	0.014	0.000	0.000	0.000	0.000
306	A	315	ILE	0	-0.050	-0.043	29.913	0.018	0.018	0.000	0.000	0.000	0.000
307	A	316	GLU	-1	-0.890	-0.935	30.160	0.127	0.127	0.000	0.000	0.000	0.000
308	A	317	SER	0	-0.033	-0.004	25.329	0.010	0.010	0.000	0.000	0.000	0.000
309	A	318	SER	0	-0.045	-0.015	25.816	0.018	0.018	0.000	0.000	0.000	0.000
310	A	319	PHE	0	-0.057	-0.019	27.519	0.018	0.018	0.000	0.000	0.000	0.000
311	A	320	GLY	0	-0.023	-0.015	28.081	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	321	ARG	1	0.886	0.933	28.990	-0.202	-0.202	0.000	0.000	0.000	0.000
313	A	322	THR	0	0.077	0.055	32.265	0.005	0.005	0.000	0.000	0.000	0.000
314	A	323	LEU	0	-0.012	-0.006	34.672	0.005	0.005	0.000	0.000	0.000	0.000
315	A	324	VAL	0	-0.030	-0.011	37.443	-0.004	-0.004	0.000	0.000	0.000	0.000
316	A	325	PRO	0	0.028	-0.012	40.702	-0.003	-0.003	0.000	0.000	0.000	0.000
317	A	326	ASP	-1	-0.879	-0.944	43.005	0.066	0.066	0.000	0.000	0.000	0.000
318	A	327	TYR	0	-0.024	-0.022	40.115	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	328	PHE	0	0.035	0.001	37.868	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	329	SER	0	-0.001	0.037	43.862	-0.004	-0.004	0.000	0.000	0.000	0.000
321	A	330	ASN	0	-0.050	-0.032	46.327	0.001	0.001	0.000	0.000	0.000	0.000
322	A	331	THR	0	0.022	0.019	42.696	0.000	0.000	0.000	0.000	0.000	0.000
323	A	332	LYS	1	0.789	0.889	46.137	-0.072	-0.072	0.000	0.000	0.000	0.000
324	A	333	LEU	0	-0.038	-0.010	42.579	0.004	0.004	0.000	0.000	0.000	0.000
325	A	334	LEU	0	0.013	0.012	45.920	-0.004	-0.004	0.000	0.000	0.000	0.000
326	A	335	ARG	1	0.811	0.879	43.010	-0.072	-0.072	0.000	0.000	0.000	0.000
327	A	336	ALA	0	-0.001	0.012	40.126	0.006	0.006	0.000	0.000	0.000	0.000
328	A	337	TYR	0	0.032	0.023	37.118	-0.008	-0.008	0.000	0.000	0.000	0.000
329	A	338	VAL	0	-0.006	0.000	34.863	0.012	0.012	0.000	0.000	0.000	0.000
330	A	339	SER	0	-0.018	-0.030	30.681	-0.005	-0.005	0.000	0.000	0.000	0.000
331	A	340	GLU	-1	-0.810	-0.914	32.248	0.040	0.040	0.000	0.000	0.000	0.000
332	A	341	ASN	0	-0.033	-0.017	29.259	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	342	TYR	0	-0.053	-0.020	31.132	0.002	0.002	0.000	0.000	0.000	0.000
334	A	343	ARG	1	0.739	0.823	23.523	-0.115	-0.115	0.000	0.000	0.000	0.000
335	A	344	ALA	0	-0.011	-0.012	27.945	0.025	0.025	0.000	0.000	0.000	0.000
336	A	345	ALA	0	0.005	0.006	30.203	-0.017	-0.017	0.000	0.000	0.000	0.000
337	A	346	VAL	0	-0.009	-0.006	33.245	0.016	0.016	0.000	0.000	0.000	0.000
338	A	347	ILE	0	-0.012	-0.008	35.922	-0.011	-0.011	0.000	0.000	0.000	0.000
339	A	348	LEU	0	0.015	0.009	39.279	0.007	0.007	0.000	0.000	0.000	0.000
340	A	349	THR	0	-0.009	-0.015	42.052	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	350	ASP	-1	-0.854	-0.949	45.036	0.082	0.082	0.000	0.000	0.000	0.000
342	A	351	GLU	-1	-0.845	-0.922	46.036	0.109	0.109	0.000	0.000	0.000	0.000
343	A	352	GLY	0	0.041	0.013	48.537	0.000	0.000	0.000	0.000	0.000	0.000
344	A	353	MET	0	-0.062	-0.034	51.344	0.000	0.000	0.000	0.000	0.000	0.000
345	A	354	LEU	0	0.018	0.026	54.894	-0.003	-0.003	0.000	0.000	0.000	0.000
346	A	355	GLY	0	0.005	0.010	56.821	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	356	ALA	0	-0.025	-0.026	53.180	0.001	0.001	0.000	0.000	0.000	0.000
348	A	357	SER	0	0.012	0.027	52.357	0.003	0.003	0.000	0.000	0.000	0.000
349	A	358	ALA	0	-0.009	-0.034	51.999	0.000	0.000	0.000	0.000	0.000	0.000
350	A	359	LEU	0	-0.028	-0.008	47.081	0.000	0.000	0.000	0.000	0.000	0.000
351	A	360	ILE	0	0.005	0.017	44.204	0.001	0.001	0.000	0.000	0.000	0.000
352	A	361	TYR	0	-0.005	-0.021	40.726	0.008	0.008	0.000	0.000	0.000	0.000
353	A	362	LEU	0	0.017	0.006	35.044	-0.004	-0.004	0.000	0.000	0.000	0.000
354	A	363	ASP	-1	-0.768	-0.825	38.674	0.131	0.131	0.000	0.000	0.000	0.000
355	A	364	LYS	1	0.764	0.861	35.387	-0.129	-0.129	0.000	0.000	0.000	0.000
356	A	365	PHE	0	0.025	0.014	29.113	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	366	ALA	0	-0.011	0.003	30.066	0.010	0.010	0.000	0.000	0.000	0.000
358	A	367	VAL	0	-0.001	-0.007	25.443	-0.013	-0.013	0.000	0.000	0.000	0.000
359	A	368	LEU	0	0.054	0.051	24.220	0.021	0.021	0.000	0.000	0.000	0.000
360	A	369	ASP	-1	-0.784	-0.897	19.343	0.422	0.422	0.000	0.000	0.000	0.000
361	A	370	ASP	-1	-0.916	-0.947	19.342	0.232	0.232	0.000	0.000	0.000	0.000
362	A	371	ALA	0	0.054	0.023	20.413	-0.017	-0.017	0.000	0.000	0.000	0.000
363	A	372	GLN	0	0.023	0.006	22.026	0.001	0.001	0.000	0.000	0.000	0.000
364	A	373	GLY	0	0.013	0.007	18.830	0.012	0.012	0.000	0.000	0.000	0.000
365	A	374	GLU	-1	-0.778	-0.862	19.785	0.116	0.116	0.000	0.000	0.000	0.000
366	A	375	GLY	0	-0.022	-0.008	22.169	-0.024	-0.024	0.000	0.000	0.000	0.000
367	A	376	LEU	0	0.019	0.016	24.567	-0.013	-0.013	0.000	0.000	0.000	0.000
368	A	377	GLY	0	0.019	0.000	26.382	-0.011	-0.011	0.000	0.000	0.000	0.000
369	A	378	ARG	1	0.786	0.873	23.468	-0.321	-0.321	0.000	0.000	0.000	0.000
370	A	379	ALA	0	0.028	0.031	28.993	-0.010	-0.010	0.000	0.000	0.000	0.000
371	A	380	VAL	0	0.006	-0.006	30.935	-0.010	-0.010	0.000	0.000	0.000	0.000
372	A	381	TRP	0	-0.020	-0.023	31.949	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	382	ASN	0	-0.029	-0.034	31.855	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	383	VAL	0	0.013	0.013	34.851	-0.006	-0.006	0.000	0.000	0.000	0.000
375	A	384	MET	0	-0.006	0.012	35.371	-0.009	-0.009	0.000	0.000	0.000	0.000
376	A	385	ARG	1	0.720	0.848	34.224	-0.153	-0.153	0.000	0.000	0.000	0.000
377	A	386	GLU	-1	-0.894	-0.946	39.526	0.077	0.077	0.000	0.000	0.000	0.000
378	A	387	GLU	-1	-0.823	-0.888	41.750	0.064	0.064	0.000	0.000	0.000	0.000
379	A	388	THR	0	-0.059	-0.036	41.678	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	389	PRO	0	-0.002	-0.005	42.497	0.007	0.007	0.000	0.000	0.000	0.000
381	A	390	GLN	0	-0.047	-0.025	44.430	0.002	0.002	0.000	0.000	0.000	0.000
382	A	391	LEU	0	-0.034	-0.013	38.408	-0.002	-0.002	0.000	0.000	0.000	0.000
383	A	392	PHE	0	0.049	0.012	41.582	0.006	0.006	0.000	0.000	0.000	0.000
384	A	393	TRP	0	-0.008	-0.015	34.158	-0.005	-0.005	0.000	0.000	0.000	0.000
385	A	394	ARG	1	0.878	0.931	37.577	-0.135	-0.135	0.000	0.000	0.000	0.000
386	A	395	SER	0	-0.020	-0.031	32.215	0.001	0.001	0.000	0.000	0.000	0.000
387	A	396	ARG	1	0.981	0.988	31.970	-0.192	-0.192	0.000	0.000	0.000	0.000
388	A	397	HIS	0	0.064	0.022	31.085	0.015	0.015	0.000	0.000	0.000	0.000
389	A	398	ASN	0	-0.041	-0.026	26.997	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	399	ASN	0	-0.044	-0.019	26.526	0.030	0.030	0.000	0.000	0.000	0.000
391	A	400	GLN	0	0.021	0.001	21.631	0.041	0.041	0.000	0.000	0.000	0.000
392	A	401	VAL	0	0.012	0.013	24.829	0.020	0.020	0.000	0.000	0.000	0.000
393	A	402	ASN	0	0.049	0.041	26.647	-0.031	-0.031	0.000	0.000	0.000	0.000
394	A	403	ILE	0	0.002	0.011	23.011	-0.018	-0.018	0.000	0.000	0.000	0.000
395	A	404	PHE	0	-0.028	-0.008	26.792	0.001	0.001	0.000	0.000	0.000	0.000
396	A	405	TYR	0	0.008	-0.004	28.422	-0.012	-0.012	0.000	0.000	0.000	0.000
397	A	406	TYR	0	0.011	0.001	30.196	-0.007	-0.007	0.000	0.000	0.000	0.000
398	A	407	ALA	0	-0.033	-0.010	29.941	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	408	GLU	-1	-0.784	-0.851	32.019	0.164	0.164	0.000	0.000	0.000	0.000
400	A	409	SER	0	-0.092	-0.035	34.454	-0.009	-0.009	0.000	0.000	0.000	0.000
401	A	410	ASP	-1	-0.803	-0.897	37.087	0.143	0.143	0.000	0.000	0.000	0.000
402	A	411	GLY	0	-0.050	-0.020	39.744	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	412	CYM	-1	-0.780	-0.824	36.767	0.206	0.206	0.000	0.000	0.000	0.000
404	A	413	ILE	0	0.012	0.013	38.962	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	414	LYN	0	-0.001	-0.007	32.993	0.005	0.005	0.000	0.000	0.000	0.000
406	A	415	GLN	0	0.009	0.006	38.452	-0.009	-0.009	0.000	0.000	0.000	0.000
407	A	416	GLU	-1	-0.925	-0.965	36.558	0.186	0.186	0.000	0.000	0.000	0.000
408	A	417	LYS	1	0.909	0.957	35.787	-0.131	-0.131	0.000	0.000	0.000	0.000
409	A	418	TRP	0	-0.048	-0.038	36.275	0.004	0.004	0.000	0.000	0.000	0.000
410	A	419	LYS	1	0.716	0.806	33.327	-0.221	-0.221	0.000	0.000	0.000	0.000
411	A	420	VAL	0	-0.010	-0.010	36.669	-0.002	-0.002	0.000	0.000	0.000	0.000
412	A	421	PHE	0	0.043	0.006	32.574	0.012	0.012	0.000	0.000	0.000	0.000
413	A	422	TRP	0	0.020	0.009	38.630	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	423	TYR	0	0.014	0.006	39.240	0.005	0.005	0.000	0.000	0.000	0.000
415	A	424	GLY	0	0.048	0.016	41.363	-0.007	-0.007	0.000	0.000	0.000	0.000
416	A	425	LEU	0	-0.030	-0.006	44.845	0.004	0.004	0.000	0.000	0.000	0.000
417	A	426	GLU	-1	-0.832	-0.913	47.461	0.103	0.103	0.000	0.000	0.000	0.000
418	A	427	ASN	0	-0.012	-0.030	50.425	0.005	0.005	0.000	0.000	0.000	0.000
419	A	428	PHE	0	0.006	0.000	50.830	0.002	0.002	0.000	0.000	0.000	0.000
420	A	429	GLU	-1	-0.842	-0.910	53.215	0.083	0.083	0.000	0.000	0.000	0.000
421	A	430	GLN	0	-0.031	-0.015	53.339	0.001	0.001	0.000	0.000	0.000	0.000
422	A	431	ILE	0	0.052	0.033	47.718	0.001	0.001	0.000	0.000	0.000	0.000
423	A	432	GLN	0	-0.071	-0.048	49.950	0.001	0.001	0.000	0.000	0.000	0.000
424	A	433	HIS	0	0.005	0.014	51.281	0.002	0.002	0.000	0.000	0.000	0.000
425	A	434	CYS	0	0.002	0.004	49.668	0.002	0.002	0.000	0.000	0.000	0.000
426	A	435	VAL	0	0.046	0.016	45.055	0.003	0.003	0.000	0.000	0.000	0.000
427	A	436	ALA	0	-0.012	0.003	46.931	0.004	0.004	0.000	0.000	0.000	0.000
428	A	437	HIS	0	-0.053	-0.011	49.230	0.001	0.001	0.000	0.000	0.000	0.000
429	A	438	CYS	0	0.029	0.017	44.916	0.003	0.003	0.000	0.000	0.000	0.000
430	A	439	ALA	0	-0.025	-0.003	44.537	0.006	0.006	0.000	0.000	0.000	0.000
431	A	440	THR	0	-0.074	-0.048	45.576	0.001	0.001	0.000	0.000	0.000	0.000
432	A	441	ARG	1	0.828	0.925	47.892	-0.096	-0.096	0.000	0.000	0.000	0.000
433	A	442	GLN	0	0.102	0.032	41.122	0.004	0.004	0.000	0.000	0.000	0.000
434	A	443	PRO	0	-0.074	-0.032	43.241	0.003	0.003	0.000	0.000	0.000	0.000
435	A	444	THR	0	-0.003	-0.004	44.306	0.001	0.001	0.000	0.000	0.000	0.000
436	A	445	LEU	0	0.013	0.034	43.088	-0.004	-0.004	0.000	0.000	0.000	0.000
437	A	446	LEU	0	-0.041	-0.023	37.711	0.006	0.006	0.000	0.000	0.000	0.000
438	A	447	GLY	0	-0.081	-0.023	42.435	-0.004	-0.004	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLN)