FMO DATABASE

FMODB ID: LN1G9

Calculation Name: 2GUW-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GUW

Chain ID: A

ChEMBL ID:

UniProt ID: Q8ZNS0

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	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	416
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7091216.247143
FMO2-HF: Nuclear repulsion	6929586.078708
FMO2-HF: Total energy	-161630.168435
FMO2-MP2: Total energy	-162106.951118

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:8:LEU)

Summations of interaction energy for fragment #1(A:8:LEU)

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.
-12.13	-11.974	22.088	-7.902	-14.343	-0.058

Interaction energy analysis for fragmet #1(A:8:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.010

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	10	PRO	0	0.057	0.007	3.690	-3.944	-1.085	-0.009	-1.574	-1.277	0.003
4	A	11	GLU	-1	-0.905	-0.936	7.119	-1.228	-1.228	0.000	0.000	0.000	0.000
5	A	12	GLN	0	-0.010	0.027	2.926	-0.418	0.505	0.064	-0.265	-0.721	-0.001
6	A	13	ALA	0	0.030	0.015	3.637	-0.285	-0.018	0.003	-0.068	-0.201	0.000
7	A	14	LEU	0	-0.007	-0.043	5.305	0.850	0.914	-0.001	-0.002	-0.061	0.000
8	A	15	ASP	-1	-0.832	-0.923	8.206	-1.165	-1.165	0.000	0.000	0.000	0.000
9	A	16	ARG	1	0.838	0.909	5.910	1.584	1.584	0.000	0.000	0.000	0.000
10	A	17	LEU	0	-0.059	-0.011	8.536	0.375	0.375	0.000	0.000	0.000	0.000
11	A	18	GLU	-1	-0.849	-0.936	10.565	-0.631	-0.631	0.000	0.000	0.000	0.000
12	A	19	GLU	-1	-0.795	-0.876	11.077	-0.820	-0.820	0.000	0.000	0.000	0.000
13	A	20	LEU	0	-0.003	-0.027	9.927	0.149	0.149	0.000	0.000	0.000	0.000
14	A	21	TYR	0	-0.014	-0.010	13.496	0.118	0.118	0.000	0.000	0.000	0.000
15	A	22	GLU	-1	-0.942	-0.968	15.793	-0.437	-0.437	0.000	0.000	0.000	0.000
16	A	23	GLN	0	-0.031	0.010	15.807	0.031	0.031	0.000	0.000	0.000	0.000
17	A	24	SER	0	-0.009	-0.006	17.072	0.069	0.069	0.000	0.000	0.000	0.000
18	A	25	VAL	0	-0.047	-0.019	19.253	0.047	0.047	0.000	0.000	0.000	0.000
19	A	26	ASN	0	-0.063	-0.059	21.249	0.055	0.055	0.000	0.000	0.000	0.000
20	A	27	ALA	0	0.056	0.060	21.536	0.026	0.026	0.000	0.000	0.000	0.000
21	A	28	LEU	0	-0.035	-0.029	23.402	0.027	0.027	0.000	0.000	0.000	0.000
22	A	29	ARG	1	0.897	0.952	24.222	0.254	0.254	0.000	0.000	0.000	0.000
23	A	30	GLU	-1	-0.857	-0.936	26.313	-0.190	-0.190	0.000	0.000	0.000	0.000
24	A	31	ALA	0	-0.018	0.004	27.314	0.016	0.016	0.000	0.000	0.000	0.000
25	A	32	ILE	0	-0.024	-0.023	28.784	0.014	0.014	0.000	0.000	0.000	0.000
26	A	33	ALA	0	-0.018	-0.002	31.239	0.011	0.011	0.000	0.000	0.000	0.000
27	A	34	ASP	-1	-0.902	-0.961	30.979	-0.116	-0.116	0.000	0.000	0.000	0.000
28	A	35	TYR	0	-0.086	-0.054	33.701	0.012	0.012	0.000	0.000	0.000	0.000
29	A	36	VAL	0	-0.036	-0.031	35.217	0.007	0.007	0.000	0.000	0.000	0.000
30	A	37	ASP	-1	-0.966	-0.967	37.587	-0.086	-0.086	0.000	0.000	0.000	0.000
31	A	38	ASN	0	-0.036	0.018	37.327	0.004	0.004	0.000	0.000	0.000	0.000
32	A	39	GLY	0	-0.015	0.008	37.925	0.005	0.005	0.000	0.000	0.000	0.000
33	A	40	THR	0	-0.037	-0.054	32.828	0.005	0.005	0.000	0.000	0.000	0.000
34	A	41	LEU	0	-0.077	-0.040	33.400	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	42	PRO	0	0.015	0.010	27.826	0.000	0.000	0.000	0.000	0.000	0.000
36	A	43	ASP	-1	-0.821	-0.927	26.942	-0.070	-0.070	0.000	0.000	0.000	0.000
37	A	44	PRO	0	-0.009	-0.014	26.625	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	45	HIS	0	-0.007	0.005	23.957	0.001	0.001	0.000	0.000	0.000	0.000
39	A	46	ALA	0	0.033	0.006	22.617	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	47	ARG	1	0.774	0.871	21.629	0.097	0.097	0.000	0.000	0.000	0.000
41	A	48	LEU	0	-0.059	-0.021	21.923	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	49	ASN	0	-0.036	-0.022	17.920	0.009	0.009	0.000	0.000	0.000	0.000
43	A	50	GLY	0	-0.008	-0.006	17.615	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.066	-0.001	18.314	-0.031	-0.031	0.000	0.000	0.000	0.000
45	A	52	PHE	0	-0.007	-0.029	19.977	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	53	VAL	0	-0.040	0.005	15.870	0.024	0.024	0.000	0.000	0.000	0.000
47	A	54	TYR	0	-0.068	-0.104	16.583	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	55	PRO	0	0.040	0.083	11.609	0.023	0.023	0.000	0.000	0.000	0.000
49	A	56	SER	0	-0.011	-0.013	11.122	0.087	0.087	0.000	0.000	0.000	0.000
50	A	57	LEU	0	0.094	0.042	7.474	-0.239	-0.239	0.000	0.000	0.000	0.000
51	A	58	SER	0	0.000	-0.011	7.571	0.248	0.248	0.000	0.000	0.000	0.000
52	A	59	VAL	0	0.034	0.027	6.745	-0.030	-0.030	0.000	0.000	0.000	0.000
53	A	84	THR	0	-0.031	0.002	11.458	0.038	0.038	0.000	0.000	0.000	0.000
54	A	85	THR	0	-0.047	-0.045	12.592	0.059	0.059	0.000	0.000	0.000	0.000
55	A	86	THR	0	-0.059	-0.007	13.441	-0.069	-0.069	0.000	0.000	0.000	0.000
56	A	87	VAL	0	0.041	0.012	12.526	0.038	0.038	0.000	0.000	0.000	0.000
57	A	88	THR	0	0.003	-0.018	15.165	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	89	ARG	1	0.926	0.975	17.425	0.308	0.308	0.000	0.000	0.000	0.000
59	A	90	PRO	0	0.029	0.027	13.443	0.030	0.030	0.000	0.000	0.000	0.000
60	A	91	ALA	0	0.095	0.034	15.299	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	92	LEU	0	-0.064	-0.023	17.196	0.026	0.026	0.000	0.000	0.000	0.000
62	A	93	PHE	0	-0.046	-0.028	16.726	0.039	0.039	0.000	0.000	0.000	0.000
63	A	94	ARG	1	0.954	0.991	12.032	0.892	0.892	0.000	0.000	0.000	0.000
64	A	95	ALA	0	0.037	0.006	14.662	-0.048	-0.048	0.000	0.000	0.000	0.000
65	A	96	TYR	0	0.033	0.009	15.843	-0.013	-0.013	0.000	0.000	0.000	0.000
66	A	97	LEU	0	-0.023	-0.019	11.792	0.020	0.020	0.000	0.000	0.000	0.000
67	A	98	LEU	0	0.003	0.002	10.446	-0.078	-0.078	0.000	0.000	0.000	0.000
68	A	99	GLU	-1	-0.948	-0.970	12.255	-0.223	-0.223	0.000	0.000	0.000	0.000
69	A	100	GLN	0	-0.022	-0.025	13.348	0.085	0.085	0.000	0.000	0.000	0.000
70	A	101	LEU	0	-0.040	0.018	6.272	0.056	0.056	0.000	0.000	0.000	0.000
71	A	102	ASN	0	0.049	-0.015	9.040	0.055	0.055	0.000	0.000	0.000	0.000
72	A	103	LEU	0	-0.096	-0.016	10.065	0.145	0.145	0.000	0.000	0.000	0.000
73	A	104	VAL	0	0.052	0.036	9.461	0.066	0.066	0.000	0.000	0.000	0.000
74	A	105	TYR	0	-0.049	-0.034	3.613	-0.153	0.380	0.011	-0.133	-0.411	-0.001
75	A	106	HIS	0	-0.044	-0.045	7.934	0.226	0.226	0.000	0.000	0.000	0.000
76	A	107	ASP	-1	-0.877	-0.946	10.674	0.127	0.127	0.000	0.000	0.000	0.000
77	A	108	TYR	0	-0.082	-0.025	10.469	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	109	GLY	0	-0.062	-0.007	6.871	0.062	0.062	0.000	0.000	0.000	0.000
79	A	110	ALA	0	-0.009	0.007	6.303	0.247	0.247	0.000	0.000	0.000	0.000
80	A	111	HIS	0	-0.018	-0.033	1.884	0.900	-2.969	11.699	-2.310	-5.521	-0.008
81	A	112	ILE	0	0.033	0.017	1.863	0.026	-2.258	6.774	-1.237	-3.253	-0.020
82	A	113	ALA	0	-0.020	-0.015	2.112	-8.866	-7.329	3.548	-2.285	-2.801	-0.031
83	A	114	VAL	0	-0.028	0.015	4.000	0.555	0.681	-0.001	-0.028	-0.097	0.000
84	A	115	GLU	-1	-0.972	-0.997	6.094	-0.036	-0.036	0.000	0.000	0.000	0.000
85	A	116	ALA	0	0.039	0.023	9.071	-0.052	-0.052	0.000	0.000	0.000	0.000
86	A	117	SER	0	-0.052	-0.079	12.858	0.091	0.091	0.000	0.000	0.000	0.000
87	A	118	HIS	0	-0.025	-0.024	14.937	0.046	0.046	0.000	0.000	0.000	0.000
88	A	119	HIS	0	0.002	-0.008	18.041	0.029	0.029	0.000	0.000	0.000	0.000
89	A	120	GLU	-1	-0.684	-0.841	19.443	-0.172	-0.172	0.000	0.000	0.000	0.000
90	A	121	ILE	0	-0.006	0.002	19.025	0.006	0.006	0.000	0.000	0.000	0.000
91	A	122	PRO	0	-0.069	-0.027	22.602	0.014	0.014	0.000	0.000	0.000	0.000
92	A	123	TYR	0	0.114	0.030	26.312	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	124	PRO	0	-0.075	-0.043	28.106	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	125	TYR	0	-0.009	-0.014	25.289	0.011	0.011	0.000	0.000	0.000	0.000
95	A	126	VAL	0	0.054	0.043	24.102	-0.011	-0.011	0.000	0.000	0.000	0.000
96	A	127	ILE	0	-0.101	-0.031	26.341	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	128	ASP	-1	-0.924	-0.964	26.305	-0.232	-0.232	0.000	0.000	0.000	0.000
98	A	129	GLY	0	-0.011	0.002	29.259	0.004	0.004	0.000	0.000	0.000	0.000
99	A	130	SER	0	-0.069	-0.037	32.769	0.008	0.008	0.000	0.000	0.000	0.000
100	A	131	ALA	0	0.058	0.016	34.451	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	132	LEU	0	-0.032	-0.002	36.267	0.007	0.007	0.000	0.000	0.000	0.000
102	A	133	THR	0	-0.011	-0.007	38.516	0.000	0.000	0.000	0.000	0.000	0.000
103	A	134	LEU	0	0.040	0.021	37.717	0.002	0.002	0.000	0.000	0.000	0.000
104	A	135	ASP	-1	-0.842	-0.926	41.910	-0.064	-0.064	0.000	0.000	0.000	0.000
105	A	136	ARG	1	0.949	0.942	42.905	0.055	0.055	0.000	0.000	0.000	0.000
106	A	137	SER	0	-0.009	0.001	43.088	0.000	0.000	0.000	0.000	0.000	0.000
107	A	138	MET	0	0.049	0.042	40.108	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	139	SER	0	-0.020	-0.012	38.467	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	140	ALA	0	-0.011	-0.010	38.031	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	141	GLY	0	0.011	0.013	38.199	0.001	0.001	0.000	0.000	0.000	0.000
111	A	142	LEU	0	0.038	0.013	33.681	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	143	THR	0	-0.009	-0.004	33.468	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	144	ARG	1	0.819	0.920	34.174	0.055	0.055	0.000	0.000	0.000	0.000
114	A	145	HIS	0	-0.020	-0.017	33.392	0.009	0.009	0.000	0.000	0.000	0.000
115	A	146	PHE	0	0.015	0.019	28.885	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	147	PRO	0	-0.014	0.019	25.525	0.010	0.010	0.000	0.000	0.000	0.000
117	A	148	THR	0	0.012	-0.001	28.191	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	149	THR	0	-0.025	-0.030	28.550	-0.008	-0.008	0.000	0.000	0.000	0.000
119	A	150	GLU	-1	-0.864	-0.939	28.365	-0.067	-0.067	0.000	0.000	0.000	0.000
120	A	151	LEU	0	-0.069	-0.030	28.954	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	152	ALA	0	-0.014	0.005	30.331	0.000	0.000	0.000	0.000	0.000	0.000
122	A	153	GLN	0	0.010	0.020	25.700	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	173	HIS	0	0.017	0.002	18.963	0.029	0.029	0.000	0.000	0.000	0.000
124	A	174	PHE	0	-0.107	-0.058	19.573	-0.017	-0.017	0.000	0.000	0.000	0.000
125	A	175	ASP	-1	-0.789	-0.896	19.099	-0.216	-0.216	0.000	0.000	0.000	0.000
126	A	176	ALA	0	0.077	0.031	17.545	0.011	0.011	0.000	0.000	0.000	0.000
127	A	177	ARG	1	0.929	0.963	19.433	0.163	0.163	0.000	0.000	0.000	0.000
128	A	178	ARG	1	0.814	0.904	23.003	0.149	0.149	0.000	0.000	0.000	0.000
129	A	179	VAL	0	0.018	-0.010	20.280	0.014	0.014	0.000	0.000	0.000	0.000
130	A	180	ASP	-1	-0.713	-0.787	22.180	-0.278	-0.278	0.000	0.000	0.000	0.000
131	A	181	PHE	0	-0.076	-0.029	24.299	0.019	0.019	0.000	0.000	0.000	0.000
132	A	182	SER	0	-0.030	-0.045	26.697	0.011	0.011	0.000	0.000	0.000	0.000
133	A	183	LEU	0	0.015	0.028	22.536	0.010	0.010	0.000	0.000	0.000	0.000
134	A	184	ALA	0	-0.015	0.003	27.186	0.008	0.008	0.000	0.000	0.000	0.000
135	A	185	ARG	1	0.899	0.940	29.668	0.123	0.123	0.000	0.000	0.000	0.000
136	A	186	LEU	0	0.044	0.025	28.403	0.010	0.010	0.000	0.000	0.000	0.000
137	A	187	ARG	1	1.013	1.056	29.976	0.179	0.179	0.000	0.000	0.000	0.000
138	A	188	HIS	0	-0.042	-0.013	32.809	0.005	0.005	0.000	0.000	0.000	0.000
139	A	189	TYR	0	-0.046	-0.052	34.685	0.007	0.007	0.000	0.000	0.000	0.000
140	A	190	THR	0	0.016	-0.028	34.116	0.005	0.005	0.000	0.000	0.000	0.000
141	A	191	GLY	0	0.005	-0.003	36.503	0.004	0.004	0.000	0.000	0.000	0.000
142	A	192	THR	0	-0.039	0.007	33.976	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	193	PRO	0	-0.021	-0.026	30.486	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	194	VAL	0	0.030	-0.001	25.517	0.005	0.005	0.000	0.000	0.000	0.000
145	A	195	GLU	-1	-0.888	-0.954	25.011	-0.253	-0.253	0.000	0.000	0.000	0.000
146	A	196	HIS	0	0.013	0.012	27.078	0.005	0.005	0.000	0.000	0.000	0.000
147	A	197	PHE	0	-0.021	0.001	28.247	0.013	0.013	0.000	0.000	0.000	0.000
148	A	198	GLN	0	0.027	0.028	28.015	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	199	PRO	0	0.029	0.021	26.262	0.005	0.005	0.000	0.000	0.000	0.000
150	A	200	PHE	0	0.077	0.042	28.267	0.010	0.010	0.000	0.000	0.000	0.000
151	A	201	VAL	0	0.014	-0.003	31.325	0.002	0.002	0.000	0.000	0.000	0.000
152	A	202	LEU	0	-0.022	-0.017	33.966	0.008	0.008	0.000	0.000	0.000	0.000
153	A	203	PHE	0	-0.008	-0.007	34.107	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	204	THR	0	0.011	0.003	39.428	0.005	0.005	0.000	0.000	0.000	0.000
155	A	205	ASN	0	0.026	0.002	43.132	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	206	TYR	0	-0.023	-0.047	45.940	0.003	0.003	0.000	0.000	0.000	0.000
157	A	207	THR	0	0.055	0.021	47.258	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	208	ARG	1	0.933	0.989	48.330	0.050	0.050	0.000	0.000	0.000	0.000
159	A	209	TYR	0	0.016	-0.073	45.450	0.001	0.001	0.000	0.000	0.000	0.000
160	A	210	VAL	0	-0.001	0.015	43.057	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	211	ASP	-1	-0.893	-0.944	45.225	-0.065	-0.065	0.000	0.000	0.000	0.000
162	A	212	GLU	-1	-0.893	-0.936	47.533	-0.057	-0.057	0.000	0.000	0.000	0.000
163	A	213	PHE	0	0.027	0.010	38.068	0.000	0.000	0.000	0.000	0.000	0.000
164	A	214	VAL	0	0.062	0.027	42.906	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	215	ARG	1	0.931	0.974	44.377	0.060	0.060	0.000	0.000	0.000	0.000
166	A	216	TRP	0	-0.018	-0.013	39.912	-0.002	-0.002	0.000	0.000	0.000	0.000
167	A	217	GLY	0	0.052	0.016	41.942	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	218	CYS	0	-0.044	-0.011	42.026	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	219	SER	0	-0.017	-0.024	44.400	0.000	0.000	0.000	0.000	0.000	0.000
170	A	220	GLN	0	-0.025	-0.011	41.287	0.003	0.003	0.000	0.000	0.000	0.000
171	A	221	ILE	0	-0.044	0.003	39.302	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	222	LEU	0	-0.083	-0.033	41.623	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	223	ASP	-1	-0.893	-0.946	44.080	-0.073	-0.073	0.000	0.000	0.000	0.000
174	A	224	PRO	0	-0.052	-0.020	41.777	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	225	ASP	-1	-0.949	-0.968	40.810	-0.075	-0.075	0.000	0.000	0.000	0.000
176	A	226	SER	0	-0.035	-0.007	39.777	0.000	0.000	0.000	0.000	0.000	0.000
177	A	227	PRO	0	-0.027	-0.022	34.692	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	228	TYR	0	-0.059	-0.045	35.231	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	229	ILE	0	0.020	0.014	32.049	0.004	0.004	0.000	0.000	0.000	0.000
180	A	230	ALA	0	0.013	0.000	35.056	0.000	0.000	0.000	0.000	0.000	0.000
181	A	231	LEU	0	-0.023	-0.011	36.624	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	232	SER	0	-0.041	0.003	34.045	0.003	0.003	0.000	0.000	0.000	0.000
183	A	233	CYS	0	0.035	0.015	36.629	0.005	0.005	0.000	0.000	0.000	0.000
184	A	234	ALA	0	-0.006	-0.003	38.588	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	235	GLY	0	-0.034	-0.012	39.603	0.001	0.001	0.000	0.000	0.000	0.000
186	A	236	GLY	0	-0.063	-0.039	37.201	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	237	ILE	0	-0.032	-0.007	38.041	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	238	TRP	0	-0.004	-0.015	32.662	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	239	ILE	0	0.025	0.019	38.258	0.005	0.005	0.000	0.000	0.000	0.000
190	A	240	THR	0	-0.015	-0.053	38.213	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	241	ALA	0	0.051	0.017	40.860	0.005	0.005	0.000	0.000	0.000	0.000
192	A	242	GLU	-1	-0.946	-0.976	43.538	-0.074	-0.074	0.000	0.000	0.000	0.000
193	A	243	THR	0	-0.076	-0.031	42.961	0.002	0.002	0.000	0.000	0.000	0.000
194	A	244	GLU	-1	-0.942	-0.940	40.959	-0.109	-0.109	0.000	0.000	0.000	0.000
195	A	245	ALA	0	0.026	0.015	45.100	0.002	0.002	0.000	0.000	0.000	0.000
196	A	246	PRO	0	-0.024	-0.028	46.193	-0.002	-0.002	0.000	0.000	0.000	0.000
197	A	247	GLU	-1	-0.922	-0.966	47.724	-0.074	-0.074	0.000	0.000	0.000	0.000
198	A	248	GLU	-1	-0.967	-0.992	47.835	-0.070	-0.070	0.000	0.000	0.000	0.000
199	A	249	ALA	0	0.033	0.023	44.005	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	250	ILE	0	-0.082	-0.026	44.634	-0.003	-0.003	0.000	0.000	0.000	0.000
201	A	251	SER	0	0.091	0.055	45.598	0.001	0.001	0.000	0.000	0.000	0.000
202	A	252	ASP	-1	-0.870	-0.940	47.526	-0.064	-0.064	0.000	0.000	0.000	0.000
203	A	253	LEU	0	-0.121	-0.092	46.615	0.002	0.002	0.000	0.000	0.000	0.000
204	A	254	ALA	0	-0.006	0.004	43.328	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	255	TRP	0	0.063	0.021	44.188	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	256	LYS	1	0.905	0.964	46.387	0.066	0.066	0.000	0.000	0.000	0.000
207	A	257	LYS	1	0.848	0.927	39.564	0.104	0.104	0.000	0.000	0.000	0.000
208	A	258	HIS	0	0.034	0.037	39.316	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	259	GLN	0	-0.034	-0.023	40.980	0.003	0.003	0.000	0.000	0.000	0.000
210	A	260	MET	0	-0.048	-0.006	38.352	0.002	0.002	0.000	0.000	0.000	0.000
211	A	261	PRO	0	-0.035	0.018	38.519	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	262	ALA	0	0.015	0.000	35.874	0.003	0.003	0.000	0.000	0.000	0.000
213	A	263	TRP	0	0.022	-0.008	37.567	0.002	0.002	0.000	0.000	0.000	0.000
214	A	264	HIS	0	-0.006	-0.013	32.967	0.002	0.002	0.000	0.000	0.000	0.000
215	A	265	LEU	0	-0.004	0.026	35.404	0.000	0.000	0.000	0.000	0.000	0.000
216	A	266	VAL	0	0.007	-0.008	30.772	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	267	THR	0	0.043	0.012	30.292	0.008	0.008	0.000	0.000	0.000	0.000
218	A	268	ALA	0	0.000	-0.004	29.900	-0.010	-0.010	0.000	0.000	0.000	0.000
219	A	269	ASP	-1	-0.867	-0.926	26.662	-0.174	-0.174	0.000	0.000	0.000	0.000
220	A	270	GLY	0	0.010	0.018	26.058	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	271	GLN	0	-0.085	-0.050	25.458	0.007	0.007	0.000	0.000	0.000	0.000
222	A	272	GLY	0	0.071	0.028	29.314	0.014	0.014	0.000	0.000	0.000	0.000
223	A	273	ILE	0	-0.049	-0.029	32.477	0.002	0.002	0.000	0.000	0.000	0.000
224	A	274	THR	0	-0.051	0.009	31.730	0.001	0.001	0.000	0.000	0.000	0.000
225	A	275	LEU	0	0.018	0.011	34.681	0.006	0.006	0.000	0.000	0.000	0.000
226	A	276	VAL	0	0.030	-0.008	35.149	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	277	ASN	0	-0.013	-0.001	38.335	0.007	0.007	0.000	0.000	0.000	0.000
228	A	278	ILE	0	-0.017	-0.028	38.437	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	279	GLY	0	-0.008	0.011	41.090	0.001	0.001	0.000	0.000	0.000	0.000
230	A	280	VAL	0	-0.027	-0.036	44.557	0.001	0.001	0.000	0.000	0.000	0.000
231	A	281	GLY	0	-0.026	-0.009	45.918	0.000	0.000	0.000	0.000	0.000	0.000
232	A	282	PRO	0	0.047	0.031	42.762	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	283	SER	0	-0.016	-0.014	41.158	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	284	ASN	0	0.024	0.003	39.985	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	285	ALA	0	0.090	0.053	39.029	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	286	LYS	1	0.869	0.916	34.984	0.072	0.072	0.000	0.000	0.000	0.000
237	A	287	THR	0	-0.064	-0.039	35.281	-0.005	-0.005	0.000	0.000	0.000	0.000
238	A	288	ILE	0	0.033	0.011	34.250	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	289	CYS	0	-0.020	0.004	32.516	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	290	ASP	-1	-0.834	-0.901	30.654	-0.096	-0.096	0.000	0.000	0.000	0.000
241	A	291	HIS	0	0.004	0.012	29.076	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	292	LEU	0	0.059	0.023	27.957	-0.013	-0.013	0.000	0.000	0.000	0.000
243	A	293	ALA	0	0.024	0.026	26.876	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	294	VAL	0	-0.030	-0.021	23.342	-0.008	-0.008	0.000	0.000	0.000	0.000
245	A	295	LEU	0	-0.038	-0.017	22.485	-0.025	-0.025	0.000	0.000	0.000	0.000
246	A	296	ARG	1	0.845	0.928	19.845	0.205	0.205	0.000	0.000	0.000	0.000
247	A	297	PRO	0	0.016	0.017	23.983	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	298	ASP	-1	-0.839	-0.909	25.597	-0.148	-0.148	0.000	0.000	0.000	0.000
249	A	299	VAL	0	-0.080	-0.055	27.700	0.015	0.015	0.000	0.000	0.000	0.000
250	A	300	TRP	0	-0.017	0.012	30.228	-0.007	-0.007	0.000	0.000	0.000	0.000
251	A	301	LEU	0	-0.020	-0.013	33.887	0.008	0.008	0.000	0.000	0.000	0.000
252	A	302	MET	0	-0.034	-0.009	37.554	-0.003	-0.003	0.000	0.000	0.000	0.000
253	A	303	ILE	0	0.009	0.010	40.536	0.004	0.004	0.000	0.000	0.000	0.000
254	A	304	GLY	0	0.056	0.010	43.318	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	305	HIS	0	-0.092	-0.020	46.206	0.003	0.003	0.000	0.000	0.000	0.000
256	A	306	CYS	0	-0.043	-0.022	49.319	0.000	0.000	0.000	0.000	0.000	0.000
257	A	307	GLY	0	0.047	0.034	51.353	0.001	0.001	0.000	0.000	0.000	0.000
258	A	308	GLY	0	0.017	-0.009	54.113	0.000	0.000	0.000	0.000	0.000	0.000
259	A	309	LEU	0	-0.001	-0.016	53.999	0.001	0.001	0.000	0.000	0.000	0.000
260	A	310	ARG	1	0.777	0.884	54.725	0.023	0.023	0.000	0.000	0.000	0.000
261	A	311	GLU	-1	-0.894	-0.946	59.004	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	312	SER	0	-0.019	-0.029	59.249	0.000	0.000	0.000	0.000	0.000	0.000
263	A	313	GLN	0	-0.050	0.009	54.145	0.000	0.000	0.000	0.000	0.000	0.000
264	A	314	ALA	0	0.068	0.039	58.344	0.001	0.001	0.000	0.000	0.000	0.000
265	A	315	ILE	0	-0.050	-0.013	57.570	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	316	GLY	0	0.007	-0.005	55.238	0.000	0.000	0.000	0.000	0.000	0.000
267	A	317	ASP	-1	-0.848	-0.918	54.353	-0.031	-0.031	0.000	0.000	0.000	0.000
268	A	318	TYR	0	-0.053	-0.059	49.145	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	319	VAL	0	-0.056	-0.042	48.170	0.003	0.003	0.000	0.000	0.000	0.000
270	A	320	LEU	0	0.007	0.011	42.859	-0.002	-0.002	0.000	0.000	0.000	0.000
271	A	321	ALA	0	0.027	0.011	43.415	0.003	0.003	0.000	0.000	0.000	0.000
272	A	322	HIS	0	-0.027	-0.006	43.056	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	323	ALA	0	0.008	-0.015	43.082	0.002	0.002	0.000	0.000	0.000	0.000
274	A	324	TYR	0	0.023	-0.003	40.092	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	325	LEU	0	-0.052	-0.003	44.561	0.002	0.002	0.000	0.000	0.000	0.000
276	A	326	ARG	1	0.863	0.905	39.455	0.035	0.035	0.000	0.000	0.000	0.000
277	A	327	ASP	-1	-0.808	-0.869	45.103	-0.026	-0.026	0.000	0.000	0.000	0.000
278	A	328	ASP	-1	-0.783	-0.907	42.298	-0.045	-0.045	0.000	0.000	0.000	0.000
279	A	329	HIS	1	0.850	0.935	44.939	0.032	0.032	0.000	0.000	0.000	0.000
280	A	330	VAL	0	-0.034	-0.029	39.986	0.000	0.000	0.000	0.000	0.000	0.000
281	A	331	LEU	0	-0.022	-0.018	35.924	-0.003	-0.003	0.000	0.000	0.000	0.000
282	A	332	ASP	-1	-0.828	-0.932	38.792	-0.032	-0.032	0.000	0.000	0.000	0.000
283	A	333	ALA	0	-0.058	-0.028	39.367	0.002	0.002	0.000	0.000	0.000	0.000
284	A	334	VAL	0	-0.063	-0.028	34.145	0.000	0.000	0.000	0.000	0.000	0.000
285	A	335	LEU	0	-0.008	-0.007	34.421	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	336	PRO	0	0.052	0.057	37.150	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	337	PRO	0	-0.005	-0.008	40.477	0.000	0.000	0.000	0.000	0.000	0.000
288	A	338	ASP	-1	-0.930	-0.961	41.984	-0.015	-0.015	0.000	0.000	0.000	0.000
289	A	339	ILE	0	-0.043	-0.007	36.145	0.003	0.003	0.000	0.000	0.000	0.000
290	A	340	PRO	0	-0.037	-0.025	38.603	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	341	ILE	0	0.013	0.011	36.617	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	342	PRO	0	-0.035	-0.004	35.929	0.001	0.001	0.000	0.000	0.000	0.000
293	A	343	SER	0	0.040	0.035	37.567	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	344	ILE	0	0.036	0.021	33.079	0.004	0.004	0.000	0.000	0.000	0.000
295	A	345	ALA	0	0.024	0.003	36.059	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	346	GLU	-1	-0.839	-0.926	32.539	-0.039	-0.039	0.000	0.000	0.000	0.000
297	A	347	VAL	0	0.048	0.027	34.572	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	348	GLN	0	-0.058	-0.035	37.022	-0.002	-0.002	0.000	0.000	0.000	0.000
299	A	349	ARG	1	0.926	0.970	36.410	0.038	0.038	0.000	0.000	0.000	0.000
300	A	350	ALA	0	0.068	0.049	37.659	0.001	0.001	0.000	0.000	0.000	0.000
301	A	351	LEU	0	0.017	0.001	39.742	0.000	0.000	0.000	0.000	0.000	0.000
302	A	352	TYR	0	-0.062	-0.025	42.176	0.002	0.002	0.000	0.000	0.000	0.000
303	A	353	ASP	-1	-0.887	-0.959	42.441	-0.037	-0.037	0.000	0.000	0.000	0.000
304	A	354	ALA	0	-0.012	0.008	42.541	0.001	0.001	0.000	0.000	0.000	0.000
305	A	355	THR	0	-0.017	-0.014	44.522	0.000	0.000	0.000	0.000	0.000	0.000
306	A	356	LYS	1	0.921	0.967	47.571	0.032	0.032	0.000	0.000	0.000	0.000
307	A	357	ALA	0	-0.094	-0.044	46.317	0.001	0.001	0.000	0.000	0.000	0.000
308	A	358	VAL	0	-0.060	-0.036	46.545	0.000	0.000	0.000	0.000	0.000	0.000
309	A	359	SER	0	0.012	0.036	49.351	0.001	0.001	0.000	0.000	0.000	0.000
310	A	360	GLY	0	0.016	0.009	52.209	0.001	0.001	0.000	0.000	0.000	0.000
311	A	361	MET	0	-0.070	-0.043	53.886	0.001	0.001	0.000	0.000	0.000	0.000
312	A	362	PRO	0	-0.003	0.021	53.541	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	363	GLY	0	0.014	-0.018	52.567	0.001	0.001	0.000	0.000	0.000	0.000
314	A	364	GLU	-1	-0.916	-0.972	52.472	-0.020	-0.020	0.000	0.000	0.000	0.000
315	A	365	GLU	-1	-0.846	-0.939	53.800	-0.021	-0.021	0.000	0.000	0.000	0.000
316	A	366	VAL	0	-0.037	-0.016	50.542	0.000	0.000	0.000	0.000	0.000	0.000
317	A	367	LYS	1	0.882	0.939	52.162	0.020	0.020	0.000	0.000	0.000	0.000
318	A	368	GLN	0	-0.079	-0.019	54.673	0.000	0.000	0.000	0.000	0.000	0.000
319	A	369	ARG	1	0.855	0.914	53.947	0.036	0.036	0.000	0.000	0.000	0.000
320	A	370	LEU	0	0.035	0.030	48.194	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	371	ARG	1	0.893	0.954	51.826	0.026	0.026	0.000	0.000	0.000	0.000
322	A	372	THR	0	0.030	0.015	46.934	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	373	GLY	0	-0.049	-0.041	48.215	0.003	0.003	0.000	0.000	0.000	0.000
324	A	374	THR	0	-0.039	-0.012	47.133	-0.003	-0.003	0.000	0.000	0.000	0.000
325	A	375	VAL	0	0.038	0.021	46.075	0.001	0.001	0.000	0.000	0.000	0.000
326	A	376	VAL	0	-0.007	-0.002	47.122	0.000	0.000	0.000	0.000	0.000	0.000
327	A	377	THR	0	0.015	0.024	44.120	-0.001	-0.001	0.000	0.000	0.000	0.000
328	A	378	THR	0	-0.008	-0.011	47.082	0.001	0.001	0.000	0.000	0.000	0.000
329	A	379	ASP	-1	-0.827	-0.921	46.935	-0.041	-0.041	0.000	0.000	0.000	0.000
330	A	380	ASP	-1	-0.930	-0.960	48.612	-0.032	-0.032	0.000	0.000	0.000	0.000
331	A	381	ARG	1	0.972	0.956	52.063	0.045	0.045	0.000	0.000	0.000	0.000
332	A	382	ASN	0	-0.034	0.008	53.606	0.000	0.000	0.000	0.000	0.000	0.000
333	A	383	TRP	0	0.088	0.036	54.730	0.003	0.003	0.000	0.000	0.000	0.000
334	A	384	GLU	-1	-0.880	-0.943	56.890	-0.029	-0.029	0.000	0.000	0.000	0.000
335	A	385	LEU	0	-0.068	-0.033	60.176	0.002	0.002	0.000	0.000	0.000	0.000
336	A	386	ARG	1	0.907	0.944	57.267	0.025	0.025	0.000	0.000	0.000	0.000
337	A	387	TYR	0	0.065	0.036	59.880	0.001	0.001	0.000	0.000	0.000	0.000
338	A	388	SER	0	0.010	-0.015	60.839	0.000	0.000	0.000	0.000	0.000	0.000
339	A	389	ALA	0	-0.055	-0.017	59.231	0.001	0.001	0.000	0.000	0.000	0.000
340	A	390	SER	0	0.012	-0.001	56.337	0.001	0.001	0.000	0.000	0.000	0.000
341	A	391	ALA	0	0.029	0.032	57.178	0.000	0.000	0.000	0.000	0.000	0.000
342	A	392	LEU	0	0.003	0.003	58.076	0.000	0.000	0.000	0.000	0.000	0.000
343	A	393	ARG	1	0.867	0.899	49.265	0.024	0.024	0.000	0.000	0.000	0.000
344	A	394	PHE	0	0.041	0.021	53.701	0.000	0.000	0.000	0.000	0.000	0.000
345	A	395	ASN	0	-0.003	-0.006	55.265	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	396	LEU	0	-0.050	-0.022	54.269	0.001	0.001	0.000	0.000	0.000	0.000
347	A	397	SER	0	-0.012	0.008	50.442	0.000	0.000	0.000	0.000	0.000	0.000
348	A	398	ARG	1	0.920	0.952	51.712	0.013	0.013	0.000	0.000	0.000	0.000
349	A	399	ALA	0	0.062	0.057	51.850	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	400	VAL	0	-0.045	-0.036	51.118	0.001	0.001	0.000	0.000	0.000	0.000
351	A	401	ALA	0	-0.016	-0.010	50.468	0.000	0.000	0.000	0.000	0.000	0.000
352	A	402	ILE	0	-0.002	0.011	50.624	0.001	0.001	0.000	0.000	0.000	0.000
353	A	403	ASP	-1	-0.698	-0.869	45.754	-0.048	-0.048	0.000	0.000	0.000	0.000
354	A	404	MET	0	-0.039	-0.006	47.201	0.002	0.002	0.000	0.000	0.000	0.000
355	A	405	GLU	-1	-0.802	-0.895	42.045	-0.056	-0.056	0.000	0.000	0.000	0.000
356	A	406	SER	0	-0.012	-0.022	41.458	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	407	ALA	0	-0.019	-0.007	40.475	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	408	THR	0	-0.048	-0.027	38.468	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	409	ILE	0	0.020	0.007	36.252	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	410	ALA	0	0.003	0.014	35.614	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	411	ALA	0	0.033	0.007	35.328	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	412	GLN	0	-0.043	-0.023	33.087	0.003	0.003	0.000	0.000	0.000	0.000
363	A	413	GLY	0	0.027	0.020	31.460	-0.006	-0.006	0.000	0.000	0.000	0.000
364	A	414	TYR	0	-0.015	-0.006	30.549	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	415	ARG	1	0.861	0.927	30.369	0.071	0.071	0.000	0.000	0.000	0.000
366	A	416	PHE	0	-0.104	-0.064	26.891	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	417	ARG	1	0.894	0.964	24.762	0.063	0.063	0.000	0.000	0.000	0.000
368	A	418	VAL	0	0.036	0.018	26.444	-0.009	-0.009	0.000	0.000	0.000	0.000
369	A	419	PRO	0	0.015	0.013	28.023	0.010	0.010	0.000	0.000	0.000	0.000
370	A	420	TYR	0	-0.013	-0.037	31.243	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	421	GLY	0	0.052	0.011	34.722	0.006	0.006	0.000	0.000	0.000	0.000
372	A	422	THR	0	-0.072	-0.019	38.339	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	423	LEU	0	0.062	0.040	41.656	0.004	0.004	0.000	0.000	0.000	0.000
374	A	424	LEU	0	-0.036	-0.011	44.535	-0.002	-0.002	0.000	0.000	0.000	0.000
375	A	425	CYS	0	0.014	0.016	47.471	0.002	0.002	0.000	0.000	0.000	0.000
376	A	426	VAL	0	-0.013	-0.011	50.744	0.000	0.000	0.000	0.000	0.000	0.000
377	A	427	SER	0	-0.012	-0.010	53.571	0.000	0.000	0.000	0.000	0.000	0.000
378	A	428	ASP	-1	-0.784	-0.941	55.575	-0.031	-0.031	0.000	0.000	0.000	0.000
379	A	429	LYS	1	0.819	0.929	57.551	0.026	0.026	0.000	0.000	0.000	0.000
380	A	430	PRO	0	0.039	0.029	57.488	0.001	0.001	0.000	0.000	0.000	0.000
381	A	431	LEU	0	-0.064	-0.036	59.031	0.001	0.001	0.000	0.000	0.000	0.000
382	A	432	HIS	0	-0.027	-0.013	61.235	0.001	0.001	0.000	0.000	0.000	0.000
383	A	433	GLY	0	0.010	0.025	64.735	0.000	0.000	0.000	0.000	0.000	0.000
384	A	434	GLU	-1	-0.906	-0.980	63.139	-0.027	-0.027	0.000	0.000	0.000	0.000
385	A	435	ILE	0	-0.046	-0.014	62.197	-0.001	-0.001	0.000	0.000	0.000	0.000
386	A	436	LYS	1	0.841	0.922	60.702	0.031	0.031	0.000	0.000	0.000	0.000
387	A	437	LEU	0	0.052	0.040	55.053	0.000	0.000	0.000	0.000	0.000	0.000
388	A	438	PRO	0	-0.008	-0.016	52.959	0.001	0.001	0.000	0.000	0.000	0.000
389	A	439	GLY	0	0.067	0.054	55.612	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	440	GLN	0	-0.075	-0.042	57.450	0.001	0.001	0.000	0.000	0.000	0.000
391	A	441	ALA	0	-0.006	0.007	60.284	0.001	0.001	0.000	0.000	0.000	0.000
392	A	442	ASN	0	0.076	0.041	59.025	0.003	0.003	0.000	0.000	0.000	0.000
393	A	443	ARG	1	0.951	0.966	59.274	0.032	0.032	0.000	0.000	0.000	0.000
394	A	444	PHE	0	-0.039	-0.024	59.789	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	445	TYR	0	0.080	0.036	50.448	0.000	0.000	0.000	0.000	0.000	0.000
396	A	446	GLU	-1	-0.795	-0.906	54.819	-0.046	-0.046	0.000	0.000	0.000	0.000
397	A	447	GLY	0	-0.099	-0.044	55.238	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	448	ALA	0	-0.016	-0.016	53.895	0.001	0.001	0.000	0.000	0.000	0.000
399	A	449	ILE	0	-0.034	0.008	49.612	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	450	SER	0	0.009	-0.017	49.314	-0.002	-0.002	0.000	0.000	0.000	0.000
401	A	451	GLU	-1	-0.822	-0.881	48.617	-0.042	-0.042	0.000	0.000	0.000	0.000
402	A	452	HIS	0	-0.011	0.043	46.480	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	453	LEU	0	0.008	-0.005	43.069	-0.002	-0.002	0.000	0.000	0.000	0.000
404	A	454	GLN	0	0.018	0.006	43.922	-0.005	-0.005	0.000	0.000	0.000	0.000
405	A	455	ILE	0	-0.066	-0.016	43.847	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	456	GLY	0	0.017	0.005	41.649	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	457	ILE	0	0.029	0.011	39.475	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	458	ARG	1	0.949	0.969	39.397	0.053	0.053	0.000	0.000	0.000	0.000
409	A	459	ALA	0	-0.017	-0.006	39.170	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	460	ILE	0	0.016	0.007	34.155	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	461	ASP	-1	-0.895	-0.948	34.975	-0.085	-0.085	0.000	0.000	0.000	0.000
412	A	462	LEU	0	-0.104	-0.063	35.747	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	463	LEU	0	-0.016	-0.026	33.009	0.002	0.002	0.000	0.000	0.000	0.000
414	A	464	ARG	1	0.868	0.950	30.682	0.107	0.107	0.000	0.000	0.000	0.000
415	A	465	ALA	0	-0.088	-0.036	31.148	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	466	GLU	-1	-1.010	-0.985	28.506	-0.053	-0.053	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:8:LEU)