FMO DATABASE

FMODB ID: NNNGQ

Calculation Name: 5XWB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5XWB

Chain ID: A

ChEMBL ID:

UniProt ID: Q482G5

Base Structure: X-ray

Registration Date: 2023-09-21

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	426
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7398302.618613
FMO2-HF: Nuclear repulsion	7234461.30678
FMO2-HF: Total energy	-163841.311834
FMO2-MP2: Total energy	-164313.756193

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:1:MET)

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-11.311	-6.193	2.298	-2.701	-4.714	-0.014

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : 0.005

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	3	GLN	0	-0.056	-0.047	3.687	-4.035	-1.847	0.002	-1.106	-1.083	0.004
4	A	4	LEU	0	-0.023	-0.007	6.475	0.746	0.746	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.028	-0.011	9.584	-0.017	-0.017	0.000	0.000	0.000	0.000
6	A	6	LEU	0	-0.030	-0.010	13.029	0.113	0.113	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.012	-0.016	15.745	-0.011	-0.011	0.000	0.000	0.000	0.000
8	A	8	PRO	0	-0.005	-0.003	19.388	0.000	0.000	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.035	0.033	19.426	0.034	0.034	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.014	-0.003	23.494	0.015	0.015	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.848	0.910	27.039	0.228	0.228	0.000	0.000	0.000	0.000
12	A	12	ILE	0	0.038	0.030	22.732	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.045	-0.043	26.837	0.030	0.030	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.003	0.016	27.943	-0.004	-0.004	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.811	-0.886	28.350	-0.196	-0.196	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.009	0.001	22.168	-0.008	-0.008	0.000	0.000	0.000	0.000
17	A	17	PHE	0	-0.002	-0.012	24.304	0.020	0.020	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.035	-0.002	21.841	-0.019	-0.019	0.000	0.000	0.000	0.000
19	A	19	PRO	0	0.056	0.039	19.546	0.026	0.026	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.053	0.016	22.735	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	21	SER	0	-0.021	-0.032	22.360	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.910	0.941	16.879	0.257	0.257	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.038	-0.010	21.870	0.028	0.028	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.040	0.025	25.086	0.017	0.017	0.000	0.000	0.000	0.000
25	A	25	SER	0	0.028	0.007	24.275	0.015	0.015	0.000	0.000	0.000	0.000
26	A	26	ASN	0	0.020	-0.007	23.188	0.019	0.019	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.825	0.900	27.139	0.146	0.146	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.047	0.022	29.989	0.009	0.009	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.021	-0.009	26.665	0.009	0.009	0.000	0.000	0.000	0.000
30	A	30	LEU	0	-0.002	-0.004	30.801	0.008	0.008	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.010	0.001	32.752	0.006	0.006	0.000	0.000	0.000	0.000
32	A	32	ALA	0	-0.004	-0.009	34.217	0.005	0.005	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.002	0.000	34.101	0.005	0.005	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.011	-0.002	36.076	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.042	-0.002	38.757	0.002	0.002	0.000	0.000	0.000	0.000
36	A	36	ASN	0	0.001	0.004	40.775	0.006	0.006	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.001	-0.001	43.590	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.013	-0.012	39.431	0.001	0.001	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.010	0.006	35.750	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.862	0.937	34.793	0.073	0.073	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.000	0.010	29.785	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	THR	0	0.034	-0.003	30.383	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ASN	0	-0.037	-0.025	25.929	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.011	-0.006	25.040	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.005	0.002	18.502	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	46	VAL	0	0.037	0.014	19.412	0.013	0.013	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.032	0.017	16.374	-0.030	-0.030	0.000	0.000	0.000	0.000
48	A	48	ASP	-1	-0.836	-0.932	14.468	-0.099	-0.099	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.801	-0.891	17.074	-0.141	-0.141	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.001	0.008	19.461	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	ASN	0	-0.016	-0.018	19.867	0.026	0.026	0.000	0.000	0.000	0.000
52	A	52	HIS	0	-0.018	-0.001	18.131	0.019	0.019	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.014	0.019	23.218	0.012	0.012	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.054	0.024	24.711	0.008	0.008	0.000	0.000	0.000	0.000
55	A	55	ASN	0	0.013	0.021	24.182	0.008	0.008	0.000	0.000	0.000	0.000
56	A	56	ALA	0	0.015	0.021	27.338	0.008	0.008	0.000	0.000	0.000	0.000
57	A	57	LEU	0	0.037	0.007	29.146	0.004	0.004	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.899	0.952	28.356	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	59	SER	0	-0.077	-0.050	30.346	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.073	-0.028	32.734	0.004	0.004	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.020	0.000	35.416	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	ILE	0	-0.040	-0.007	34.170	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.913	-0.951	34.785	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.037	-0.054	29.219	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.058	-0.028	33.209	0.008	0.008	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.032	-0.009	26.505	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.008	-0.043	30.049	0.009	0.009	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.857	-0.909	27.532	-0.115	-0.115	0.000	0.000	0.000	0.000
69	A	69	CYS	0	-0.032	-0.019	23.950	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	70	GLY	0	-0.002	0.006	24.009	0.002	0.002	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.056	-0.042	24.004	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.827	-0.887	26.206	-0.079	-0.079	0.000	0.000	0.000	0.000
73	A	73	CYS	0	-0.042	-0.017	29.271	0.010	0.010	0.000	0.000	0.000	0.000
74	A	74	THR	0	0.024	0.017	31.214	-0.004	-0.004	0.000	0.000	0.000	0.000
75	A	75	VAL	0	-0.008	-0.020	32.908	0.006	0.006	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.024	-0.011	35.640	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	77	GLY	0	-0.007	0.010	38.276	0.001	0.001	0.000	0.000	0.000	0.000
78	A	78	ASN	0	-0.082	-0.069	39.618	0.006	0.006	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.013	-0.007	41.347	0.003	0.003	0.000	0.000	0.000	0.000
80	A	80	GLY	0	0.010	0.006	42.097	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	PHE	0	-0.020	-0.002	39.177	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	82	PHE	0	0.027	0.013	35.005	0.002	0.002	0.000	0.000	0.000	0.000
83	A	83	ASN	0	0.020	0.007	39.956	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ALA	0	0.008	0.017	38.283	0.002	0.002	0.000	0.000	0.000	0.000
85	A	85	LYS	1	0.886	0.929	40.248	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.925	0.961	37.180	-0.041	-0.041	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.052	0.028	37.512	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.040	-0.010	33.355	0.004	0.004	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.908	-0.949	28.059	0.075	0.075	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.026	-0.016	28.458	0.001	0.001	0.000	0.000	0.000	0.000
91	A	91	TYR	0	0.055	0.020	18.435	-0.003	-0.003	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.001	-0.009	23.123	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.007	0.002	18.881	-0.023	-0.023	0.000	0.000	0.000	0.000
94	A	94	ASN	0	0.014	-0.010	15.406	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.003	0.015	18.371	-0.040	-0.040	0.000	0.000	0.000	0.000
96	A	96	GLY	0	0.013	-0.001	20.918	0.015	0.015	0.000	0.000	0.000	0.000
97	A	97	THR	0	-0.082	-0.044	22.686	0.008	0.008	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.016	0.010	24.692	0.002	0.002	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.005	-0.001	25.194	0.008	0.008	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.906	0.929	25.463	0.093	0.093	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.026	-0.009	28.520	0.006	0.006	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.024	0.012	27.998	0.005	0.005	0.000	0.000	0.000	0.000
103	A	103	CYS	0	-0.010	-0.005	31.079	0.008	0.008	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.024	0.016	32.834	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.028	0.006	34.583	0.003	0.003	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.054	-0.010	32.188	0.004	0.004	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.012	-0.002	36.475	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.012	0.018	38.791	0.002	0.002	0.000	0.000	0.000	0.000
109	A	109	SER	0	-0.056	-0.037	38.579	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.916	-0.954	40.846	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.011	-0.009	40.621	0.001	0.001	0.000	0.000	0.000	0.000
112	A	112	GLU	-1	-0.881	-0.940	38.555	0.032	0.032	0.000	0.000	0.000	0.000
113	A	113	PHE	0	0.015	-0.011	34.224	0.003	0.003	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.029	0.015	30.306	0.000	0.000	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.004	0.016	28.393	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	116	THR	0	0.006	-0.007	25.369	0.000	0.000	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.028	-0.003	22.129	-0.015	-0.015	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.866	-0.912	15.277	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	119	PRO	0	0.017	0.011	17.039	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.864	0.906	14.251	0.076	0.076	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.098	-0.017	18.027	-0.030	-0.030	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.847	0.904	21.010	-0.101	-0.101	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.819	-0.887	18.463	0.018	0.018	0.000	0.000	0.000	0.000
124	A	124	ARG	1	0.806	0.875	18.569	0.113	0.113	0.000	0.000	0.000	0.000
125	A	125	PRO	0	0.021	0.027	23.840	0.009	0.009	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.041	-0.037	27.666	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	127	GLY	0	0.049	0.027	30.236	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	HIS	0	0.016	0.016	32.740	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.027	-0.011	31.645	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.001	0.001	33.685	0.002	0.002	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.886	-0.923	36.321	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.030	0.005	37.755	0.001	0.001	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.040	-0.025	35.652	0.000	0.000	0.000	0.000	0.000	0.000
134	A	134	ALA	0	-0.002	0.003	39.776	0.003	0.003	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.055	-0.050	42.123	0.001	0.001	0.000	0.000	0.000	0.000
136	A	136	LEU	0	-0.038	0.004	40.862	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.833	-0.905	44.415	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	ALA	0	0.020	0.005	40.226	0.003	0.003	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.883	-0.923	41.537	0.016	0.016	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.003	-0.022	35.391	0.000	0.000	0.000	0.000	0.000	0.000
141	A	141	GLU	-1	-0.882	-0.936	36.690	0.032	0.032	0.000	0.000	0.000	0.000
142	A	142	TYR	0	-0.036	-0.052	32.481	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	LEU	0	0.010	0.008	31.681	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.855	-0.903	27.091	0.099	0.099	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.004	-0.008	28.041	0.003	0.003	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.863	0.926	31.191	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	ASP	-1	-0.780	-0.864	32.012	-0.009	-0.009	0.000	0.000	0.000	0.000
148	A	148	TYR	0	0.002	0.006	25.649	-0.015	-0.015	0.000	0.000	0.000	0.000
149	A	149	PRO	0	-0.032	0.012	25.586	0.007	0.007	0.000	0.000	0.000	0.000
150	A	150	PRO	0	-0.024	-0.012	26.900	0.005	0.005	0.000	0.000	0.000	0.000
151	A	151	VAL	0	-0.016	-0.022	28.671	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.886	0.952	32.245	-0.035	-0.035	0.000	0.000	0.000	0.000
153	A	153	ILE	0	-0.018	-0.014	33.270	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.764	0.876	37.084	-0.017	-0.017	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.011	0.007	40.655	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.781	0.878	41.429	0.005	0.005	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.033	0.012	43.941	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.027	0.004	40.689	0.000	0.000	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.078	-0.040	45.419	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	GLY	0	0.035	0.001	46.141	0.000	0.000	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.029	-0.018	47.220	0.000	0.000	0.000	0.000	0.000	0.000
162	A	162	THR	0	-0.001	-0.004	48.031	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.009	0.011	42.105	0.002	0.002	0.000	0.000	0.000	0.000
164	A	164	THR	0	-0.006	-0.010	44.232	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.040	-0.008	37.519	0.002	0.002	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.726	-0.829	37.207	-0.069	-0.069	0.000	0.000	0.000	0.000
167	A	167	GLY	0	0.009	-0.017	36.164	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	168	SER	0	-0.043	-0.052	34.995	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	169	ILE	0	-0.005	0.000	28.817	0.002	0.002	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.072	-0.060	28.397	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	171	SER	0	0.069	0.014	30.485	0.004	0.004	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.060	-0.025	25.619	0.015	0.015	0.000	0.000	0.000	0.000
173	A	173	PHE	0	0.046	0.003	30.006	0.002	0.002	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.046	0.036	32.377	0.005	0.005	0.000	0.000	0.000	0.000
175	A	175	THR	0	-0.032	-0.029	30.823	0.001	0.001	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.008	-0.001	32.210	0.003	0.003	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.045	0.023	34.019	0.004	0.004	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.022	-0.014	36.813	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	MET	0	-0.018	-0.010	32.087	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.004	0.026	36.996	0.003	0.003	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.038	0.019	39.567	0.003	0.003	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.020	-0.017	41.377	0.003	0.003	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.029	-0.001	40.798	0.001	0.001	0.000	0.000	0.000	0.000
184	A	184	LEU	0	-0.004	0.024	42.919	0.003	0.003	0.000	0.000	0.000	0.000
185	A	185	GLU	-1	-0.798	-0.883	46.104	-0.020	-0.020	0.000	0.000	0.000	0.000
186	A	186	THR	0	-0.009	-0.007	48.831	0.001	0.001	0.000	0.000	0.000	0.000
187	A	187	ASN	0	0.006	0.001	48.654	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	188	THR	0	-0.018	0.004	44.326	0.003	0.003	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.033	-0.021	47.380	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.008	0.014	40.689	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.905	-0.955	44.223	-0.042	-0.042	0.000	0.000	0.000	0.000
192	A	192	ILE	0	-0.040	-0.029	39.298	0.000	0.000	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.884	-0.940	41.798	-0.045	-0.045	0.000	0.000	0.000	0.000
194	A	194	GLY	0	-0.026	-0.010	40.296	0.001	0.001	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.866	-0.928	38.176	-0.090	-0.090	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.029	0.007	35.487	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.001	-0.002	31.082	-0.008	-0.008	0.000	0.000	0.000	0.000
198	A	198	SER	0	-0.035	-0.017	28.232	0.001	0.001	0.000	0.000	0.000	0.000
199	A	199	LYS	1	0.888	0.969	31.104	0.096	0.096	0.000	0.000	0.000	0.000
200	A	200	PRO	0	0.103	0.048	30.702	0.004	0.004	0.000	0.000	0.000	0.000
201	A	201	TYR	0	0.004	0.002	26.020	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.038	0.029	30.829	0.006	0.006	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.805	-0.876	34.399	-0.109	-0.109	0.000	0.000	0.000	0.000
204	A	204	ILE	0	-0.021	-0.019	28.832	0.004	0.004	0.000	0.000	0.000	0.000
205	A	205	THR	0	-0.032	-0.009	32.856	0.003	0.003	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.039	0.008	34.283	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.808	-0.861	35.699	-0.102	-0.102	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.023	-0.001	32.398	0.004	0.004	0.000	0.000	0.000	0.000
209	A	209	MET	0	-0.019	-0.005	36.004	0.003	0.003	0.000	0.000	0.000	0.000
210	A	210	ARG	1	0.903	0.953	38.696	0.095	0.095	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.784	0.866	36.930	0.111	0.111	0.000	0.000	0.000	0.000
212	A	212	PHE	0	-0.012	0.004	35.371	0.002	0.002	0.000	0.000	0.000	0.000
213	A	213	ASN	0	-0.031	-0.017	40.461	0.004	0.004	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.028	0.028	41.652	0.004	0.004	0.000	0.000	0.000	0.000
215	A	215	SER	0	-0.050	-0.034	42.732	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	216	VAL	0	-0.012	-0.006	42.193	0.004	0.004	0.000	0.000	0.000	0.000
217	A	217	GLN	0	-0.061	-0.023	44.360	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	218	ASN	0	0.028	-0.003	40.456	0.003	0.003	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.007	0.003	44.268	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	220	ASP	-1	-0.821	-0.926	42.959	-0.083	-0.083	0.000	0.000	0.000	0.000
221	A	221	TYR	0	-0.087	-0.086	37.718	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.842	0.922	40.862	0.078	0.078	0.000	0.000	0.000	0.000
223	A	223	SER	0	0.032	0.026	43.601	0.003	0.003	0.000	0.000	0.000	0.000
224	A	224	PHE	0	-0.019	-0.011	39.240	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.010	0.004	44.685	0.004	0.004	0.000	0.000	0.000	0.000
226	A	226	VAL	0	0.018	0.010	43.690	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	227	ASN	0	-0.017	-0.004	46.751	0.005	0.005	0.000	0.000	0.000	0.000
228	A	228	GLY	0	0.100	0.052	47.558	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.723	0.830	48.538	0.020	0.020	0.000	0.000	0.000	0.000
230	A	230	GLN	0	-0.039	-0.020	45.648	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	231	SER	0	0.045	0.009	44.564	0.003	0.003	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.017	-0.023	38.754	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	233	GLN	0	-0.060	-0.023	42.202	0.007	0.007	0.000	0.000	0.000	0.000
234	A	234	ALA	0	-0.012	0.000	40.049	-0.005	-0.005	0.000	0.000	0.000	0.000
235	A	235	LEU	0	-0.025	-0.012	37.902	0.000	0.000	0.000	0.000	0.000	0.000
236	A	236	ASP	-1	-0.911	-0.965	39.044	-0.064	-0.064	0.000	0.000	0.000	0.000
237	A	237	LYS	1	0.860	0.913	34.896	0.107	0.107	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.007	-0.011	31.423	-0.002	-0.002	0.000	0.000	0.000	0.000
239	A	239	MET	0	-0.033	-0.001	30.299	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	240	VAL	0	-0.033	-0.011	26.240	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.726	-0.837	28.126	-0.177	-0.177	0.000	0.000	0.000	0.000
242	A	242	GLY	0	0.003	0.004	24.694	-0.005	-0.005	0.000	0.000	0.000	0.000
243	A	243	ASP	-1	-0.822	-0.904	20.920	-0.331	-0.331	0.000	0.000	0.000	0.000
244	A	244	ALA	0	0.046	0.016	23.259	-0.023	-0.023	0.000	0.000	0.000	0.000
245	A	245	SER	0	-0.057	-0.061	21.144	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	246	SER	0	-0.087	-0.052	19.240	-0.056	-0.056	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.027	0.016	20.588	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	248	SER	0	-0.028	-0.017	21.559	-0.014	-0.014	0.000	0.000	0.000	0.000
249	A	249	TYR	0	0.069	0.025	17.819	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	250	PHE	0	0.051	0.019	18.815	0.002	0.002	0.000	0.000	0.000	0.000
251	A	251	LEU	0	0.011	0.012	23.043	0.018	0.018	0.000	0.000	0.000	0.000
252	A	252	ALA	0	0.041	0.015	23.151	0.018	0.018	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.010	-0.003	22.158	0.012	0.012	0.000	0.000	0.000	0.000
254	A	254	GLY	0	0.003	-0.002	24.221	0.014	0.014	0.000	0.000	0.000	0.000
255	A	255	ALA	0	-0.017	-0.019	27.681	0.018	0.018	0.000	0.000	0.000	0.000
256	A	256	ILE	0	-0.020	-0.008	24.303	0.015	0.015	0.000	0.000	0.000	0.000
257	A	257	LYS	1	0.815	0.899	26.349	0.346	0.346	0.000	0.000	0.000	0.000
258	A	258	GLY	0	0.046	0.056	28.312	0.003	0.003	0.000	0.000	0.000	0.000
259	A	259	GLY	0	-0.088	-0.056	30.441	0.007	0.007	0.000	0.000	0.000	0.000
260	A	260	GLU	-1	-0.928	-0.977	32.032	-0.169	-0.169	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.025	0.001	26.156	-0.007	-0.007	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.029	-0.007	29.550	0.006	0.006	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.009	-0.002	25.194	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	264	HIS	0	-0.034	-0.049	27.816	0.019	0.019	0.000	0.000	0.000	0.000
265	A	265	GLY	0	0.052	0.024	27.170	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	266	ILE	0	-0.055	-0.014	27.463	0.005	0.005	0.000	0.000	0.000	0.000
267	A	267	GLY	0	0.064	0.047	29.940	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	268	LYS	1	0.838	0.898	33.617	0.111	0.111	0.000	0.000	0.000	0.000
269	A	269	LEU	0	-0.045	-0.022	36.739	0.002	0.002	0.000	0.000	0.000	0.000
270	A	270	SER	0	-0.013	-0.019	31.224	0.002	0.002	0.000	0.000	0.000	0.000
271	A	271	VAL	0	-0.006	-0.006	33.077	0.003	0.003	0.000	0.000	0.000	0.000
272	A	272	GLN	0	-0.021	-0.026	26.583	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.049	0.015	29.330	0.000	0.000	0.000	0.000	0.000	0.000
274	A	274	ASP	-1	-0.756	-0.872	24.057	-0.298	-0.298	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.798	0.907	27.653	0.143	0.143	0.000	0.000	0.000	0.000
276	A	276	HIS	0	-0.034	-0.023	30.390	0.008	0.008	0.000	0.000	0.000	0.000
277	A	277	PHE	0	-0.005	-0.008	24.929	-0.003	-0.003	0.000	0.000	0.000	0.000
278	A	278	ALA	0	-0.005	0.004	29.062	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	279	ASP	-1	-0.784	-0.904	31.474	-0.180	-0.180	0.000	0.000	0.000	0.000
280	A	280	VAL	0	-0.060	-0.037	29.807	0.006	0.006	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.027	0.011	27.337	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	282	GLU	-1	-0.919	-0.959	31.365	-0.170	-0.170	0.000	0.000	0.000	0.000
283	A	283	LYS	1	0.805	0.881	34.611	0.180	0.180	0.000	0.000	0.000	0.000
284	A	284	MET	0	-0.043	-0.007	28.871	0.000	0.000	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.011	0.012	33.940	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	ALA	0	-0.008	-0.010	32.052	0.003	0.003	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.824	-0.896	34.129	-0.148	-0.148	0.000	0.000	0.000	0.000
288	A	288	ILE	0	-0.009	-0.010	31.335	-0.012	-0.012	0.000	0.000	0.000	0.000
289	A	289	HIS	0	-0.061	-0.039	34.801	0.015	0.015	0.000	0.000	0.000	0.000
290	A	290	TRP	0	0.024	0.006	31.278	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	291	LYS	1	0.901	0.947	35.162	0.171	0.171	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.836	-0.923	36.204	-0.116	-0.116	0.000	0.000	0.000	0.000
293	A	293	GLU	-1	-0.826	-0.901	33.217	-0.120	-0.120	0.000	0.000	0.000	0.000
294	A	294	SER	0	-0.021	0.000	31.386	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	295	ILE	0	0.027	0.018	29.372	0.009	0.009	0.000	0.000	0.000	0.000
296	A	296	THR	0	-0.006	0.007	30.659	-0.007	-0.007	0.000	0.000	0.000	0.000
297	A	297	VAL	0	-0.028	0.007	28.440	0.006	0.006	0.000	0.000	0.000	0.000
298	A	298	ILE	0	-0.009	-0.013	31.804	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	299	GLY	0	0.019	0.025	31.796	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	300	LYS	1	0.792	0.893	32.521	0.193	0.193	0.000	0.000	0.000	0.000
301	A	301	PRO	0	-0.026	-0.004	33.013	-0.013	-0.013	0.000	0.000	0.000	0.000
302	A	302	LEU	0	0.050	0.035	29.164	0.008	0.008	0.000	0.000	0.000	0.000
303	A	303	THR	0	-0.047	-0.026	33.287	0.005	0.005	0.000	0.000	0.000	0.000
304	A	304	ALA	0	-0.030	0.006	32.630	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	305	VAL	0	0.009	-0.007	31.975	0.014	0.014	0.000	0.000	0.000	0.000
306	A	306	ASP	-1	-0.777	-0.860	33.174	-0.189	-0.189	0.000	0.000	0.000	0.000
307	A	307	MET	0	0.008	0.023	32.626	0.012	0.012	0.000	0.000	0.000	0.000
308	A	308	ASP	-1	-0.819	-0.893	32.140	-0.182	-0.182	0.000	0.000	0.000	0.000
309	A	309	MET	0	0.003	-0.003	28.533	-0.011	-0.011	0.000	0.000	0.000	0.000
310	A	310	ASN	0	-0.075	-0.032	28.681	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	311	HIS	0	0.037	0.018	29.461	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.035	-0.001	27.369	0.000	0.000	0.000	0.000	0.000	0.000
313	A	313	PRO	0	0.014	0.012	24.122	-0.024	-0.024	0.000	0.000	0.000	0.000
314	A	314	ASP	-1	-0.773	-0.870	19.462	-0.430	-0.430	0.000	0.000	0.000	0.000
315	A	315	ALA	0	0.041	0.021	20.943	-0.042	-0.042	0.000	0.000	0.000	0.000
316	A	316	ALA	0	-0.004	0.000	23.278	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	317	MET	0	-0.056	-0.016	16.101	0.005	0.005	0.000	0.000	0.000	0.000
318	A	318	THR	0	0.045	-0.002	20.835	-0.037	-0.037	0.000	0.000	0.000	0.000
319	A	319	ILE	0	0.001	0.024	21.718	0.005	0.005	0.000	0.000	0.000	0.000
320	A	320	ALA	0	0.003	0.002	21.925	0.012	0.012	0.000	0.000	0.000	0.000
321	A	321	THR	0	-0.027	-0.027	18.549	0.018	0.018	0.000	0.000	0.000	0.000
322	A	322	THR	0	0.004	-0.023	22.006	0.010	0.010	0.000	0.000	0.000	0.000
323	A	323	ALA	0	-0.005	-0.006	25.020	0.022	0.022	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.073	-0.033	21.076	0.019	0.019	0.000	0.000	0.000	0.000
325	A	325	PHE	0	-0.020	-0.011	22.657	0.004	0.004	0.000	0.000	0.000	0.000
326	A	326	ALA	0	-0.007	0.013	28.052	0.018	0.018	0.000	0.000	0.000	0.000
327	A	327	THR	0	-0.030	-0.029	30.994	0.001	0.001	0.000	0.000	0.000	0.000
328	A	328	GLY	0	0.003	-0.009	33.023	0.014	0.014	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.028	-0.030	31.468	-0.010	-0.010	0.000	0.000	0.000	0.000
330	A	330	THR	0	-0.021	0.001	29.246	0.012	0.012	0.000	0.000	0.000	0.000
331	A	331	THR	0	-0.051	-0.020	29.920	-0.011	-0.011	0.000	0.000	0.000	0.000
332	A	332	ILE	0	0.017	0.015	25.734	0.006	0.006	0.000	0.000	0.000	0.000
333	A	333	ARG	1	0.840	0.862	29.282	0.170	0.170	0.000	0.000	0.000	0.000
334	A	334	ASN	0	-0.020	-0.022	30.597	-0.004	-0.004	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.038	0.032	24.896	0.005	0.005	0.000	0.000	0.000	0.000
336	A	336	TYR	0	0.011	-0.010	25.484	-0.016	-0.016	0.000	0.000	0.000	0.000
337	A	337	ASN	0	0.012	0.001	23.766	-0.025	-0.025	0.000	0.000	0.000	0.000
338	A	338	TRP	0	-0.003	-0.025	21.195	-0.022	-0.022	0.000	0.000	0.000	0.000
339	A	339	ARG	1	0.758	0.863	20.347	0.219	0.219	0.000	0.000	0.000	0.000
340	A	340	VAL	0	-0.038	-0.007	22.149	0.019	0.019	0.000	0.000	0.000	0.000
341	A	341	LYS	1	0.799	0.899	17.486	0.341	0.341	0.000	0.000	0.000	0.000
342	A	342	GLU	-1	-0.830	-0.911	13.547	-0.208	-0.208	0.000	0.000	0.000	0.000
343	A	343	THR	0	-0.017	-0.004	13.048	0.053	0.053	0.000	0.000	0.000	0.000
344	A	344	ASP	-1	-0.752	-0.856	15.869	-0.300	-0.300	0.000	0.000	0.000	0.000
345	A	345	ARG	1	0.843	0.862	15.493	0.506	0.506	0.000	0.000	0.000	0.000
346	A	346	LEU	0	-0.073	-0.011	18.062	-0.029	-0.029	0.000	0.000	0.000	0.000
347	A	347	ASN	0	-0.029	-0.038	19.700	-0.014	-0.014	0.000	0.000	0.000	0.000
348	A	348	ALA	0	0.028	0.040	15.011	-0.014	-0.014	0.000	0.000	0.000	0.000
349	A	349	MET	0	-0.014	-0.003	16.776	-0.072	-0.072	0.000	0.000	0.000	0.000
350	A	350	ALA	0	0.010	0.000	18.446	-0.004	-0.004	0.000	0.000	0.000	0.000
351	A	351	THR	0	-0.029	-0.019	15.617	0.040	0.040	0.000	0.000	0.000	0.000
352	A	352	GLU	-1	-0.733	-0.837	12.914	-0.979	-0.979	0.000	0.000	0.000	0.000
353	A	353	LEU	0	0.002	-0.007	16.219	0.001	0.001	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.800	0.890	19.822	0.345	0.345	0.000	0.000	0.000	0.000
355	A	355	LYS	1	0.741	0.865	11.258	1.071	1.071	0.000	0.000	0.000	0.000
356	A	356	VAL	0	0.008	0.009	17.079	0.004	0.004	0.000	0.000	0.000	0.000
357	A	357	GLY	0	-0.055	-0.036	19.223	0.040	0.040	0.000	0.000	0.000	0.000
358	A	358	ALA	0	-0.015	-0.001	22.389	0.036	0.036	0.000	0.000	0.000	0.000
359	A	359	GLU	-1	-0.893	-0.919	24.138	-0.217	-0.217	0.000	0.000	0.000	0.000
360	A	360	VAL	0	-0.003	-0.009	22.884	-0.007	-0.007	0.000	0.000	0.000	0.000
361	A	361	VAL	0	-0.013	0.007	25.963	0.010	0.010	0.000	0.000	0.000	0.000
362	A	362	GLU	-1	-0.747	-0.863	23.279	-0.304	-0.304	0.000	0.000	0.000	0.000
363	A	363	GLY	0	0.031	0.016	27.418	0.020	0.020	0.000	0.000	0.000	0.000
364	A	364	LYS	1	0.855	0.916	27.961	0.125	0.125	0.000	0.000	0.000	0.000
365	A	365	ASP	-1	-0.835	-0.923	27.822	-0.169	-0.169	0.000	0.000	0.000	0.000
366	A	366	TYR	0	0.000	0.012	28.825	0.003	0.003	0.000	0.000	0.000	0.000
367	A	367	ILE	0	0.011	0.011	23.331	-0.002	-0.002	0.000	0.000	0.000	0.000
368	A	368	SER	0	-0.036	-0.035	27.574	0.008	0.008	0.000	0.000	0.000	0.000
369	A	369	ILE	0	0.040	0.023	24.756	-0.006	-0.006	0.000	0.000	0.000	0.000
370	A	370	THR	0	0.017	-0.002	27.775	0.011	0.011	0.000	0.000	0.000	0.000
371	A	371	PRO	0	0.017	0.023	26.638	-0.014	-0.014	0.000	0.000	0.000	0.000
372	A	372	PRO	0	-0.010	0.018	24.606	0.026	0.026	0.000	0.000	0.000	0.000
373	A	373	LYS	1	0.909	0.937	27.907	0.237	0.237	0.000	0.000	0.000	0.000
374	A	374	SER	0	-0.013	-0.029	26.742	0.016	0.016	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.039	0.048	21.757	0.004	0.004	0.000	0.000	0.000	0.000
376	A	376	LYS	1	0.911	0.966	19.696	0.373	0.373	0.000	0.000	0.000	0.000
377	A	377	HIS	0	-0.042	-0.035	14.249	-0.076	-0.076	0.000	0.000	0.000	0.000
378	A	378	ALA	0	-0.007	-0.013	14.355	0.049	0.049	0.000	0.000	0.000	0.000
379	A	379	GLU	-1	-0.883	-0.924	8.260	-1.647	-1.647	0.000	0.000	0.000	0.000
380	A	380	ILE	0	-0.032	-0.017	10.678	0.112	0.112	0.000	0.000	0.000	0.000
381	A	381	ASP	-1	-0.844	-0.906	7.908	-1.953	-1.953	0.000	0.000	0.000	0.000
382	A	382	THR	0	0.010	-0.017	6.665	0.414	0.414	0.000	0.000	0.000	0.000
383	A	383	TYR	0	-0.080	-0.060	9.249	0.234	0.234	0.000	0.000	0.000	0.000
384	A	384	ASN	0	-0.006	-0.002	6.583	0.075	0.075	0.000	0.000	0.000	0.000
385	A	385	ASP	-1	-0.815	-0.886	7.870	-0.591	-0.591	0.000	0.000	0.000	0.000
386	A	386	HIS	0	0.063	0.031	10.392	-0.070	-0.070	0.000	0.000	0.000	0.000
387	A	387	ARG	1	0.866	0.924	11.204	0.501	0.501	0.000	0.000	0.000	0.000
388	A	388	VAL	0	0.028	0.029	12.087	0.064	0.064	0.000	0.000	0.000	0.000
389	A	389	ALA	0	0.017	0.008	9.568	0.017	0.017	0.000	0.000	0.000	0.000
390	A	390	MET	0	-0.041	-0.001	11.523	0.097	0.097	0.000	0.000	0.000	0.000
391	A	391	CYS	0	-0.037	0.010	14.448	0.096	0.096	0.000	0.000	0.000	0.000
392	A	392	PHE	0	0.036	-0.003	14.100	0.078	0.078	0.000	0.000	0.000	0.000
393	A	393	SER	0	-0.040	-0.017	14.333	0.039	0.039	0.000	0.000	0.000	0.000
394	A	394	LEU	0	0.019	0.008	15.604	0.046	0.046	0.000	0.000	0.000	0.000
395	A	395	VAL	0	0.030	0.016	17.757	0.058	0.058	0.000	0.000	0.000	0.000
396	A	396	ALA	0	0.002	0.016	17.553	0.041	0.041	0.000	0.000	0.000	0.000
397	A	397	LEU	0	-0.001	0.017	19.567	0.046	0.046	0.000	0.000	0.000	0.000
398	A	398	SER	0	-0.021	0.002	21.876	0.054	0.054	0.000	0.000	0.000	0.000
399	A	399	ASP	-1	-0.931	-0.974	23.868	-0.328	-0.328	0.000	0.000	0.000	0.000
400	A	400	THR	0	-0.093	-0.061	19.565	0.021	0.021	0.000	0.000	0.000	0.000
401	A	401	PRO	0	0.000	0.006	17.117	-0.022	-0.022	0.000	0.000	0.000	0.000
402	A	402	VAL	0	-0.004	0.021	14.005	0.012	0.012	0.000	0.000	0.000	0.000
403	A	403	THR	0	0.047	0.023	8.954	0.059	0.059	0.000	0.000	0.000	0.000
404	A	404	ILE	0	-0.032	0.001	7.921	0.067	0.067	0.000	0.000	0.000	0.000
405	A	405	ASN	0	0.069	0.013	4.826	-0.736	-0.736	0.000	0.000	0.000	0.000
406	A	406	ASP	-1	-0.836	-0.930	2.648	-9.488	-7.365	2.215	-1.559	-2.779	-0.018
407	A	407	PRO	0	0.009	0.015	3.715	0.993	1.228	0.002	0.050	-0.287	0.000
408	A	408	LYS	1	0.854	0.904	2.975	1.222	1.701	0.080	-0.085	-0.474	0.000
409	A	409	CYS	0	-0.014	0.012	5.049	0.895	0.988	-0.001	-0.001	-0.091	0.000
410	A	410	THR	0	-0.026	-0.033	6.564	0.562	0.562	0.000	0.000	0.000	0.000
411	A	411	ALA	0	-0.022	-0.003	7.333	0.288	0.288	0.000	0.000	0.000	0.000
412	A	412	LYS	1	0.860	0.921	9.157	0.369	0.369	0.000	0.000	0.000	0.000
413	A	413	THR	0	-0.114	-0.070	11.828	0.069	0.069	0.000	0.000	0.000	0.000
414	A	414	PHE	0	0.015	-0.001	12.700	0.087	0.087	0.000	0.000	0.000	0.000
415	A	415	PRO	0	0.028	0.025	11.064	-0.091	-0.091	0.000	0.000	0.000	0.000
416	A	416	ASP	-1	-0.838	-0.911	12.069	-0.399	-0.399	0.000	0.000	0.000	0.000
417	A	417	TYR	0	-0.026	-0.007	13.297	0.041	0.041	0.000	0.000	0.000	0.000
418	A	418	PHE	0	0.026	-0.014	9.378	0.033	0.033	0.000	0.000	0.000	0.000
419	A	419	ASP	-1	-0.828	-0.890	14.164	-0.314	-0.314	0.000	0.000	0.000	0.000
420	A	420	LYS	1	0.832	0.890	16.646	0.368	0.368	0.000	0.000	0.000	0.000
421	A	421	LEU	0	0.009	0.005	16.540	0.032	0.032	0.000	0.000	0.000	0.000
422	A	422	ALA	0	-0.002	0.008	17.989	0.031	0.031	0.000	0.000	0.000	0.000
423	A	423	GLN	0	-0.074	-0.049	19.793	0.052	0.052	0.000	0.000	0.000	0.000
424	A	424	VAL	0	-0.027	0.011	22.490	0.030	0.030	0.000	0.000	0.000	0.000
425	A	425	SER	0	-0.004	-0.013	21.378	-0.006	-0.006	0.000	0.000	0.000	0.000
426	A	426	CYS	0	-0.066	-0.025	23.714	0.019	0.019	0.000	0.000	0.000	0.000

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