FMO DATABASE

FMODB ID: 9MGV2

Calculation Name: 3P26-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3P26

Chain ID: A

ChEMBL ID:

UniProt ID: P32769

Base Structure: X-ray

Registration Date: 2023-09-26

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	OptHSide
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	449
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8288709.682222
FMO2-HF: Nuclear repulsion	8113374.004856
FMO2-HF: Total energy	-175335.677366
FMO2-MP2: Total energy	-175849.528946

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:139:VAL)

Summations of interaction energy for fragment #1(A:139:VAL)

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.
-8.16	-3.897	0.765	-1.815	-3.214	-0.004

Interaction energy analysis for fragmet #1(A:139:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.048 / q_NPA : 0.003

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	141	ARG	1	0.921	0.945	3.697	-3.505	-1.754	0.008	-0.761	-0.997	0.004
4	A	142	TYR	0	0.002	0.015	3.071	-1.851	0.585	0.759	-1.046	-2.150	-0.008
5	A	143	TYR	0	0.016	-0.002	4.662	0.417	0.444	-0.001	-0.004	-0.023	0.000
6	A	144	LYS	1	0.927	0.943	8.205	0.265	0.265	0.000	0.000	0.000	0.000
7	A	145	THR	0	-0.038	-0.014	10.850	0.101	0.101	0.000	0.000	0.000	0.000
8	A	146	THR	0	0.058	0.027	14.611	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	147	VAL	0	-0.041	-0.022	17.685	0.012	0.012	0.000	0.000	0.000	0.000
10	A	148	PRO	0	0.032	0.019	19.196	-0.002	-0.002	0.000	0.000	0.000	0.000
11	A	149	THR	0	-0.058	-0.024	18.907	0.015	0.015	0.000	0.000	0.000	0.000
12	A	150	LYS	1	0.965	0.966	21.703	0.006	0.006	0.000	0.000	0.000	0.000
13	A	151	PRO	0	0.081	0.060	24.188	0.000	0.000	0.000	0.000	0.000	0.000
14	A	152	LYS	1	0.840	0.913	23.782	0.090	0.090	0.000	0.000	0.000	0.000
15	A	153	LYS	1	0.896	0.936	27.478	0.048	0.048	0.000	0.000	0.000	0.000
16	A	154	PRO	0	-0.027	0.005	29.799	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	155	HIS	0	0.023	0.016	31.242	0.006	0.006	0.000	0.000	0.000	0.000
18	A	156	ASP	-1	-0.897	-0.937	32.975	-0.061	-0.061	0.000	0.000	0.000	0.000
19	A	157	ILE	0	0.044	0.008	29.689	0.001	0.001	0.000	0.000	0.000	0.000
20	A	158	SER	0	0.071	0.043	33.970	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	159	ALA	0	-0.053	-0.026	37.134	0.000	0.000	0.000	0.000	0.000	0.000
22	A	160	PHE	0	-0.008	-0.020	33.160	0.001	0.001	0.000	0.000	0.000	0.000
23	A	161	VAL	0	-0.008	-0.010	34.524	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	162	LYS	1	0.789	0.882	36.896	0.062	0.062	0.000	0.000	0.000	0.000
25	A	163	SER	0	-0.079	-0.032	39.269	0.004	0.004	0.000	0.000	0.000	0.000
26	A	164	ALA	0	-0.062	-0.017	36.921	0.002	0.002	0.000	0.000	0.000	0.000
27	A	165	LEU	0	-0.022	-0.010	38.889	0.001	0.001	0.000	0.000	0.000	0.000
28	A	166	PRO	0	0.020	0.022	37.962	-0.005	-0.005	0.000	0.000	0.000	0.000
29	A	167	HIS	0	-0.011	-0.031	32.449	0.001	0.001	0.000	0.000	0.000	0.000
30	A	168	LEU	0	-0.002	0.003	36.383	0.000	0.000	0.000	0.000	0.000	0.000
31	A	169	SER	0	-0.049	-0.044	33.033	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	170	PHE	0	-0.015	-0.026	35.013	0.003	0.003	0.000	0.000	0.000	0.000
33	A	171	VAL	0	0.030	0.027	35.108	-0.003	-0.003	0.000	0.000	0.000	0.000
34	A	172	VAL	0	-0.005	-0.019	37.007	0.006	0.006	0.000	0.000	0.000	0.000
35	A	173	LEU	0	0.016	0.007	37.341	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	174	GLY	0	0.060	0.017	41.175	0.005	0.005	0.000	0.000	0.000	0.000
37	A	175	HIS	0	0.028	0.020	43.495	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	176	VAL	0	-0.010	-0.018	43.574	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	177	ASP	-1	-0.869	-0.931	45.986	-0.062	-0.062	0.000	0.000	0.000	0.000
40	A	178	ALA	0	-0.035	-0.018	47.371	0.003	0.003	0.000	0.000	0.000	0.000
41	A	179	GLY	0	0.073	0.041	48.570	0.001	0.001	0.000	0.000	0.000	0.000
42	A	180	LYS	1	0.937	0.970	40.567	0.094	0.094	0.000	0.000	0.000	0.000
43	A	181	SER	0	0.015	0.012	44.141	0.000	0.000	0.000	0.000	0.000	0.000
44	A	182	THR	0	0.007	0.006	45.132	0.001	0.001	0.000	0.000	0.000	0.000
45	A	183	LEU	0	0.003	0.009	46.587	0.002	0.002	0.000	0.000	0.000	0.000
46	A	184	MET	0	0.004	-0.003	41.918	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	185	GLY	0	0.007	0.006	44.858	0.000	0.000	0.000	0.000	0.000	0.000
48	A	186	ARG	1	0.886	0.958	46.680	0.054	0.054	0.000	0.000	0.000	0.000
49	A	187	LEU	0	0.039	0.018	43.384	0.002	0.002	0.000	0.000	0.000	0.000
50	A	188	LEU	0	0.045	0.012	40.947	0.001	0.001	0.000	0.000	0.000	0.000
51	A	189	TYR	0	-0.064	-0.031	45.010	0.002	0.002	0.000	0.000	0.000	0.000
52	A	190	ASP	-1	-0.754	-0.879	48.401	-0.053	-0.053	0.000	0.000	0.000	0.000
53	A	191	LEU	0	-0.026	-0.008	42.989	0.002	0.002	0.000	0.000	0.000	0.000
54	A	192	ASN	0	-0.100	-0.055	46.025	0.000	0.000	0.000	0.000	0.000	0.000
55	A	193	ILE	0	0.015	0.021	40.849	0.000	0.000	0.000	0.000	0.000	0.000
56	A	194	VAL	0	-0.060	-0.021	43.755	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	195	ASN	0	0.029	0.001	45.990	0.005	0.005	0.000	0.000	0.000	0.000
58	A	196	GLN	0	0.132	0.068	48.965	0.000	0.000	0.000	0.000	0.000	0.000
59	A	197	SER	0	-0.025	-0.024	50.875	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	198	GLN	0	0.029	0.000	43.622	0.001	0.001	0.000	0.000	0.000	0.000
61	A	199	LEU	0	0.042	0.035	48.563	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	200	ARG	1	0.953	0.973	50.087	0.044	0.044	0.000	0.000	0.000	0.000
63	A	201	LYS	1	0.912	0.958	49.149	0.053	0.053	0.000	0.000	0.000	0.000
64	A	202	LEU	0	-0.008	-0.002	44.711	0.000	0.000	0.000	0.000	0.000	0.000
65	A	203	GLN	0	-0.013	0.018	48.797	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	204	ARG	1	0.911	0.956	47.275	0.063	0.063	0.000	0.000	0.000	0.000
67	A	229	ARG	1	0.959	0.986	24.461	0.171	0.171	0.000	0.000	0.000	0.000
68	A	230	GLY	0	0.043	0.005	21.261	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	231	VAL	0	-0.094	-0.040	15.522	0.017	0.017	0.000	0.000	0.000	0.000
70	A	232	THR	0	-0.019	-0.010	18.011	0.010	0.010	0.000	0.000	0.000	0.000
71	A	233	VAL	0	-0.002	0.003	20.319	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	234	SER	0	-0.007	0.015	22.115	-0.007	-0.007	0.000	0.000	0.000	0.000
73	A	235	ILE	0	0.007	0.000	24.144	0.014	0.014	0.000	0.000	0.000	0.000
74	A	236	CYS	0	-0.010	0.006	27.303	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	237	THR	0	0.027	-0.001	29.127	0.005	0.005	0.000	0.000	0.000	0.000
76	A	238	SER	0	-0.053	-0.029	31.571	0.006	0.006	0.000	0.000	0.000	0.000
77	A	239	HIS	0	0.039	0.041	30.011	0.007	0.007	0.000	0.000	0.000	0.000
78	A	240	PHE	0	-0.023	-0.005	35.336	0.004	0.004	0.000	0.000	0.000	0.000
79	A	241	SER	0	0.013	-0.014	38.734	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	242	THR	0	-0.053	-0.060	40.983	0.002	0.002	0.000	0.000	0.000	0.000
81	A	243	HIS	0	-0.006	-0.010	43.889	0.000	0.000	0.000	0.000	0.000	0.000
82	A	244	ARG	1	0.893	0.936	45.400	0.060	0.060	0.000	0.000	0.000	0.000
83	A	245	ALA	0	0.012	0.017	41.125	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	246	ASN	0	0.004	0.029	36.624	0.004	0.004	0.000	0.000	0.000	0.000
85	A	247	PHE	0	0.020	-0.003	37.516	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	248	THR	0	-0.023	-0.016	31.515	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	249	ILE	0	-0.028	-0.005	34.994	0.000	0.000	0.000	0.000	0.000	0.000
88	A	250	VAL	0	0.006	-0.005	30.614	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	251	ASP	-1	-0.931	-0.977	32.620	-0.123	-0.123	0.000	0.000	0.000	0.000
90	A	252	ALA	0	0.004	-0.001	32.601	-0.010	-0.010	0.000	0.000	0.000	0.000
91	A	253	PRO	0	-0.023	-0.004	32.969	0.009	0.009	0.000	0.000	0.000	0.000
92	A	254	GLY	0	0.011	0.001	35.946	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	255	HIS	0	-0.033	-0.009	37.375	0.002	0.002	0.000	0.000	0.000	0.000
94	A	256	ARG	1	0.996	0.987	37.156	0.075	0.075	0.000	0.000	0.000	0.000
95	A	257	ASP	-1	-0.902	-0.959	35.529	-0.102	-0.102	0.000	0.000	0.000	0.000
96	A	258	PHE	0	-0.048	-0.023	32.037	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	259	VAL	0	0.026	0.022	33.010	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	260	PRO	0	0.031	0.019	28.363	-0.003	-0.003	0.000	0.000	0.000	0.000
99	A	261	ASN	0	0.021	0.000	28.471	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	262	ALA	0	0.024	0.020	30.132	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	263	ILE	0	-0.020	-0.015	28.552	0.000	0.000	0.000	0.000	0.000	0.000
102	A	264	MET	0	-0.024	-0.004	24.282	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	265	GLY	0	0.046	0.036	28.072	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	266	ILE	0	0.002	-0.010	30.610	0.003	0.003	0.000	0.000	0.000	0.000
105	A	267	SER	0	-0.069	-0.030	27.415	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	268	GLN	0	-0.007	-0.018	25.541	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	269	ALA	0	0.009	0.028	29.248	0.004	0.004	0.000	0.000	0.000	0.000
108	A	270	ASP	-1	-0.772	-0.846	32.813	-0.137	-0.137	0.000	0.000	0.000	0.000
109	A	271	MET	0	-0.047	-0.017	34.744	0.005	0.005	0.000	0.000	0.000	0.000
110	A	272	ALA	0	0.022	0.004	37.647	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	273	ILE	0	-0.001	0.015	39.788	0.005	0.005	0.000	0.000	0.000	0.000
112	A	274	LEU	0	-0.022	-0.020	42.475	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	275	CYS	0	-0.063	-0.023	44.730	0.004	0.004	0.000	0.000	0.000	0.000
114	A	276	VAL	0	-0.012	-0.014	46.964	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	277	ASP	-1	-0.779	-0.864	49.993	-0.054	-0.054	0.000	0.000	0.000	0.000
116	A	278	CYS	0	0.011	0.010	52.875	0.000	0.000	0.000	0.000	0.000	0.000
117	A	279	SER	0	-0.035	-0.029	56.190	0.002	0.002	0.000	0.000	0.000	0.000
118	A	280	THR	0	-0.011	-0.031	58.153	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	281	ASN	0	-0.069	-0.033	57.740	0.000	0.000	0.000	0.000	0.000	0.000
120	A	282	ALA	0	0.028	0.019	59.124	0.001	0.001	0.000	0.000	0.000	0.000
121	A	283	PHE	0	-0.069	-0.037	59.093	0.001	0.001	0.000	0.000	0.000	0.000
122	A	284	GLU	-1	-0.860	-0.914	63.614	-0.039	-0.039	0.000	0.000	0.000	0.000
123	A	285	SER	0	-0.005	0.001	62.558	0.001	0.001	0.000	0.000	0.000	0.000
124	A	286	GLY	0	0.006	0.006	60.217	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	287	PHE	0	0.015	0.011	51.323	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	288	ASP	-1	-0.864	-0.940	53.383	-0.055	-0.055	0.000	0.000	0.000	0.000
127	A	289	LEU	0	0.024	0.030	46.383	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	290	ASP	-1	-0.756	-0.897	46.186	-0.078	-0.078	0.000	0.000	0.000	0.000
129	A	291	GLY	0	-0.018	-0.009	45.627	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	292	GLN	0	0.032	0.018	41.499	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	293	THR	0	0.006	-0.016	41.368	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	294	LYS	1	0.871	0.946	42.711	0.070	0.070	0.000	0.000	0.000	0.000
133	A	295	GLU	-1	-0.802	-0.865	37.430	-0.114	-0.114	0.000	0.000	0.000	0.000
134	A	296	HIS	0	-0.033	-0.019	36.666	-0.009	-0.009	0.000	0.000	0.000	0.000
135	A	297	MET	0	-0.012	0.005	38.442	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	298	LEU	0	0.027	0.026	38.894	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	299	LEU	0	-0.039	-0.012	33.686	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	300	ALA	0	0.016	0.001	35.268	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	301	SER	0	0.045	0.038	36.051	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	302	SER	0	-0.049	-0.048	34.632	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	303	LEU	0	-0.060	-0.042	29.717	-0.008	-0.008	0.000	0.000	0.000	0.000
142	A	304	GLY	0	0.001	-0.003	32.170	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	305	ILE	0	-0.071	-0.013	34.474	0.003	0.003	0.000	0.000	0.000	0.000
144	A	306	HIS	0	0.026	0.000	35.984	0.009	0.009	0.000	0.000	0.000	0.000
145	A	307	ASN	0	-0.048	-0.026	39.623	0.009	0.009	0.000	0.000	0.000	0.000
146	A	308	LEU	0	0.015	0.013	40.932	-0.004	-0.004	0.000	0.000	0.000	0.000
147	A	309	ILE	0	-0.001	-0.001	43.530	0.004	0.004	0.000	0.000	0.000	0.000
148	A	310	ILE	0	-0.011	-0.013	45.609	-0.003	-0.003	0.000	0.000	0.000	0.000
149	A	311	ALA	0	-0.009	-0.001	47.731	0.003	0.003	0.000	0.000	0.000	0.000
150	A	312	MET	0	-0.032	-0.017	49.359	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	313	ASN	0	0.029	-0.015	50.312	0.003	0.003	0.000	0.000	0.000	0.000
152	A	314	LYS	1	0.797	0.882	52.590	0.058	0.058	0.000	0.000	0.000	0.000
153	A	315	MET	0	0.044	0.025	55.805	0.001	0.001	0.000	0.000	0.000	0.000
154	A	316	ASP	-1	-0.716	-0.810	58.447	-0.045	-0.045	0.000	0.000	0.000	0.000
155	A	317	ASN	0	-0.061	-0.021	59.168	0.001	0.001	0.000	0.000	0.000	0.000
156	A	318	VAL	0	-0.036	-0.021	60.015	0.000	0.000	0.000	0.000	0.000	0.000
157	A	319	ASP	-1	-0.910	-0.949	62.694	-0.038	-0.038	0.000	0.000	0.000	0.000
158	A	320	TRP	0	-0.047	-0.050	57.218	0.000	0.000	0.000	0.000	0.000	0.000
159	A	321	SER	0	0.017	0.015	62.418	0.001	0.001	0.000	0.000	0.000	0.000
160	A	322	GLN	0	0.067	0.023	62.085	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	323	GLN	0	-0.025	-0.006	62.239	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	324	ARG	1	0.875	0.923	58.683	0.047	0.047	0.000	0.000	0.000	0.000
163	A	325	PHE	0	0.016	-0.004	55.446	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	326	GLU	-1	-0.804	-0.903	57.949	-0.050	-0.050	0.000	0.000	0.000	0.000
165	A	327	GLU	-1	-0.867	-0.902	59.598	-0.048	-0.048	0.000	0.000	0.000	0.000
166	A	328	ILE	0	0.002	-0.009	54.264	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	329	LYS	1	0.828	0.905	54.326	0.049	0.049	0.000	0.000	0.000	0.000
168	A	330	SER	0	-0.010	-0.007	54.691	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	331	LYS	1	0.820	0.917	55.235	0.053	0.053	0.000	0.000	0.000	0.000
170	A	332	LEU	0	-0.060	-0.027	48.374	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	333	LEU	0	0.022	0.013	50.615	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	334	PRO	0	0.017	0.000	50.601	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	335	TYR	0	0.000	0.003	44.562	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	336	LEU	0	0.000	-0.016	45.081	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	337	VAL	0	0.020	0.009	45.815	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	338	ASP	-1	-0.974	-0.972	47.146	-0.071	-0.071	0.000	0.000	0.000	0.000
177	A	339	ILE	0	-0.076	-0.033	42.276	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	340	GLY	0	-0.036	-0.017	42.270	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	341	PHE	0	-0.062	-0.021	40.426	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	342	PHE	0	0.010	-0.006	43.547	0.003	0.003	0.000	0.000	0.000	0.000
181	A	343	GLU	-1	-0.873	-0.945	46.960	-0.057	-0.057	0.000	0.000	0.000	0.000
182	A	344	ASP	-1	-0.910	-0.950	48.437	-0.061	-0.061	0.000	0.000	0.000	0.000
183	A	345	ASN	0	-0.106	-0.056	43.874	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	346	ILE	0	-0.024	-0.010	45.105	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	347	ASN	0	-0.031	-0.001	46.468	0.005	0.005	0.000	0.000	0.000	0.000
186	A	348	TRP	0	0.050	0.006	49.142	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	349	VAL	0	0.007	0.001	50.153	0.002	0.002	0.000	0.000	0.000	0.000
188	A	350	PRO	0	-0.010	0.032	52.585	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	351	ILE	0	-0.018	-0.009	50.877	0.000	0.000	0.000	0.000	0.000	0.000
190	A	352	SER	0	-0.009	-0.022	54.513	0.000	0.000	0.000	0.000	0.000	0.000
191	A	353	GLY	0	-0.019	-0.010	52.618	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	354	PHE	0	-0.078	-0.053	53.465	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	355	SER	0	0.036	0.009	56.118	0.000	0.000	0.000	0.000	0.000	0.000
194	A	356	GLY	0	-0.033	-0.037	53.676	0.000	0.000	0.000	0.000	0.000	0.000
195	A	357	GLU	-1	-0.771	-0.856	54.438	-0.044	-0.044	0.000	0.000	0.000	0.000
196	A	358	GLY	0	0.104	0.034	54.682	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	359	VAL	0	-0.091	-0.042	48.953	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	360	TYR	0	-0.013	-0.037	47.897	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	361	LYS	1	0.873	0.930	50.279	0.055	0.055	0.000	0.000	0.000	0.000
200	A	362	ILE	0	-0.037	0.008	53.796	0.002	0.002	0.000	0.000	0.000	0.000
201	A	363	GLU	-1	-0.943	-0.979	56.438	-0.042	-0.042	0.000	0.000	0.000	0.000
202	A	364	TYR	0	-0.087	-0.060	54.835	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	365	THR	0	0.009	0.001	60.046	0.001	0.001	0.000	0.000	0.000	0.000
204	A	366	ASP	-1	-0.870	-0.941	63.728	-0.035	-0.035	0.000	0.000	0.000	0.000
205	A	367	GLU	-1	-0.947	-0.985	66.425	-0.034	-0.034	0.000	0.000	0.000	0.000
206	A	368	VAL	0	-0.035	-0.017	60.322	0.000	0.000	0.000	0.000	0.000	0.000
207	A	369	ARG	1	0.797	0.883	57.450	0.043	0.043	0.000	0.000	0.000	0.000
208	A	370	GLN	0	-0.047	0.002	63.614	0.001	0.001	0.000	0.000	0.000	0.000
209	A	371	TRP	0	-0.043	-0.017	59.405	0.000	0.000	0.000	0.000	0.000	0.000
210	A	372	TYR	0	-0.017	-0.013	54.109	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	373	ASN	0	0.042	0.007	60.245	0.000	0.000	0.000	0.000	0.000	0.000
212	A	374	GLY	0	-0.003	0.015	55.945	0.000	0.000	0.000	0.000	0.000	0.000
213	A	375	PRO	0	0.028	0.016	51.710	0.001	0.001	0.000	0.000	0.000	0.000
214	A	376	ASN	0	0.089	0.076	51.567	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	377	LEU	0	0.052	0.028	46.173	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	378	MET	0	-0.010	0.008	45.015	-0.004	-0.004	0.000	0.000	0.000	0.000
217	A	379	SER	0	0.003	-0.005	46.771	-0.001	-0.001	0.000	0.000	0.000	0.000
218	A	380	THR	0	-0.049	-0.036	46.969	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	381	LEU	0	-0.016	-0.015	41.867	-0.002	-0.002	0.000	0.000	0.000	0.000
220	A	382	GLU	-1	-0.766	-0.864	43.177	-0.066	-0.066	0.000	0.000	0.000	0.000
221	A	383	ASN	0	-0.052	-0.023	44.307	0.000	0.000	0.000	0.000	0.000	0.000
222	A	384	ALA	0	-0.008	-0.016	41.967	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	385	ALA	0	0.021	0.010	39.802	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	386	PHE	0	0.003	0.000	40.075	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	387	LYS	1	0.887	0.954	41.912	0.078	0.078	0.000	0.000	0.000	0.000
226	A	388	ILE	0	0.028	0.011	35.575	0.000	0.000	0.000	0.000	0.000	0.000
227	A	389	SER	0	0.001	-0.003	37.794	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	390	LYS	1	0.773	0.891	38.901	0.077	0.077	0.000	0.000	0.000	0.000
229	A	391	GLU	-1	-0.811	-0.898	36.613	-0.082	-0.082	0.000	0.000	0.000	0.000
230	A	392	ASN	0	0.017	-0.014	32.990	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	393	GLU	-1	-0.828	-0.874	35.255	-0.065	-0.065	0.000	0.000	0.000	0.000
232	A	394	GLY	0	-0.040	-0.021	37.280	0.004	0.004	0.000	0.000	0.000	0.000
233	A	395	ILE	0	-0.094	-0.028	30.724	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	396	ASN	0	-0.047	-0.037	32.139	0.007	0.007	0.000	0.000	0.000	0.000
235	A	397	LYS	1	0.912	0.946	27.850	0.064	0.064	0.000	0.000	0.000	0.000
236	A	398	ASP	-1	-0.889	-0.943	28.053	-0.083	-0.083	0.000	0.000	0.000	0.000
237	A	399	ASP	-1	-0.865	-0.917	28.881	-0.118	-0.118	0.000	0.000	0.000	0.000
238	A	400	PRO	0	-0.017	-0.007	24.098	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	401	PHE	0	0.013	0.009	18.978	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	402	LEU	0	-0.015	-0.015	20.941	-0.024	-0.024	0.000	0.000	0.000	0.000
241	A	403	PHE	0	-0.005	0.002	18.554	0.015	0.015	0.000	0.000	0.000	0.000
242	A	404	SER	0	0.028	0.014	19.554	-0.046	-0.046	0.000	0.000	0.000	0.000
243	A	405	VAL	0	-0.015	0.000	15.601	0.022	0.022	0.000	0.000	0.000	0.000
244	A	406	LEU	0	-0.049	-0.036	18.972	-0.002	-0.002	0.000	0.000	0.000	0.000
245	A	407	GLU	-1	-0.884	-0.954	19.819	-0.236	-0.236	0.000	0.000	0.000	0.000
246	A	408	ILE	0	0.016	0.031	13.984	0.000	0.000	0.000	0.000	0.000	0.000
247	A	409	ILE	0	0.029	0.005	17.306	0.010	0.010	0.000	0.000	0.000	0.000
248	A	410	PRO	0	-0.006	0.019	17.019	-0.018	-0.018	0.000	0.000	0.000	0.000
249	A	411	SER	0	-0.021	-0.016	18.067	0.014	0.014	0.000	0.000	0.000	0.000
250	A	412	LYS	1	0.892	0.946	16.375	0.033	0.033	0.000	0.000	0.000	0.000
251	A	413	LYS	1	0.946	0.947	10.498	0.482	0.482	0.000	0.000	0.000	0.000
252	A	414	THR	0	0.061	0.039	13.634	0.030	0.030	0.000	0.000	0.000	0.000
253	A	415	SER	0	0.001	0.007	12.897	-0.014	-0.014	0.000	0.000	0.000	0.000
254	A	416	ASN	0	-0.063	-0.032	14.301	0.042	0.042	0.000	0.000	0.000	0.000
255	A	417	ASP	-1	-0.813	-0.880	9.649	0.035	0.035	0.000	0.000	0.000	0.000
256	A	418	LEU	0	-0.036	-0.016	11.831	-0.048	-0.048	0.000	0.000	0.000	0.000
257	A	419	ALA	0	-0.009	0.007	12.930	-0.042	-0.042	0.000	0.000	0.000	0.000
258	A	420	LEU	0	0.014	0.023	15.086	0.028	0.028	0.000	0.000	0.000	0.000
259	A	421	VAL	0	0.006	0.006	14.763	-0.030	-0.030	0.000	0.000	0.000	0.000
260	A	422	SER	0	0.079	0.040	17.999	0.033	0.033	0.000	0.000	0.000	0.000
261	A	423	GLY	0	-0.001	-0.014	20.714	-0.034	-0.034	0.000	0.000	0.000	0.000
262	A	424	LYS	1	0.803	0.926	22.543	0.191	0.191	0.000	0.000	0.000	0.000
263	A	425	LEU	0	-0.004	0.024	23.894	-0.023	-0.023	0.000	0.000	0.000	0.000
264	A	426	GLU	-1	-0.845	-0.930	24.854	-0.167	-0.167	0.000	0.000	0.000	0.000
265	A	427	SER	0	-0.060	-0.049	25.557	0.016	0.016	0.000	0.000	0.000	0.000
266	A	428	GLY	0	0.076	0.060	25.890	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	429	SER	0	0.031	0.001	26.691	0.007	0.007	0.000	0.000	0.000	0.000
268	A	430	ILE	0	-0.072	-0.025	20.861	-0.009	-0.009	0.000	0.000	0.000	0.000
269	A	431	GLN	0	0.038	0.002	24.628	0.016	0.016	0.000	0.000	0.000	0.000
270	A	432	PRO	0	0.004	0.007	23.194	-0.009	-0.009	0.000	0.000	0.000	0.000
271	A	433	GLY	0	-0.091	-0.048	22.057	0.017	0.017	0.000	0.000	0.000	0.000
272	A	434	GLU	-1	-0.805	-0.872	21.494	-0.112	-0.112	0.000	0.000	0.000	0.000
273	A	435	SER	0	-0.040	-0.057	16.311	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	436	LEU	0	-0.012	0.011	14.333	0.005	0.005	0.000	0.000	0.000	0.000
275	A	437	THR	0	0.008	-0.008	11.560	0.008	0.008	0.000	0.000	0.000	0.000
276	A	438	ILE	0	-0.022	-0.010	10.923	0.055	0.055	0.000	0.000	0.000	0.000
277	A	439	TYR	0	-0.010	0.014	10.847	-0.178	-0.178	0.000	0.000	0.000	0.000
278	A	440	PRO	0	-0.007	-0.021	10.417	0.067	0.067	0.000	0.000	0.000	0.000
279	A	441	SER	0	-0.014	-0.019	6.488	0.058	0.058	0.000	0.000	0.000	0.000
280	A	442	GLU	-1	-0.867	-0.931	6.927	-0.921	-0.921	0.000	0.000	0.000	0.000
281	A	443	GLN	0	0.003	0.013	6.522	0.243	0.243	0.000	0.000	0.000	0.000
282	A	444	SER	0	-0.006	0.000	8.304	0.136	0.136	0.000	0.000	0.000	0.000
283	A	445	CYS	0	-0.078	-0.030	10.644	0.001	0.001	0.000	0.000	0.000	0.000
284	A	446	ILE	0	-0.004	-0.004	13.075	0.051	0.051	0.000	0.000	0.000	0.000
285	A	447	VAL	0	0.066	0.071	16.501	-0.017	-0.017	0.000	0.000	0.000	0.000
286	A	448	ASP	-1	-0.918	-0.956	19.106	-0.087	-0.087	0.000	0.000	0.000	0.000
287	A	449	LYS	1	0.829	0.863	21.557	0.113	0.113	0.000	0.000	0.000	0.000
288	A	450	ILE	0	0.064	0.051	22.384	-0.025	-0.025	0.000	0.000	0.000	0.000
289	A	451	GLN	0	-0.009	0.032	24.679	0.004	0.004	0.000	0.000	0.000	0.000
290	A	452	VAL	0	0.073	0.030	26.478	-0.015	-0.015	0.000	0.000	0.000	0.000
291	A	453	GLY	0	0.073	0.045	29.233	0.006	0.006	0.000	0.000	0.000	0.000
292	A	454	SER	0	-0.001	-0.032	30.436	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	455	GLN	0	-0.009	-0.010	30.846	-0.003	-0.003	0.000	0.000	0.000	0.000
294	A	456	GLN	0	-0.032	-0.007	26.362	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	457	GLY	0	0.014	0.009	25.596	-0.010	-0.010	0.000	0.000	0.000	0.000
296	A	458	GLN	0	-0.092	-0.054	24.101	-0.016	-0.016	0.000	0.000	0.000	0.000
297	A	459	SER	0	-0.010	-0.027	24.114	0.003	0.003	0.000	0.000	0.000	0.000
298	A	460	THR	0	-0.079	-0.019	26.059	0.011	0.011	0.000	0.000	0.000	0.000
299	A	461	ASN	0	-0.023	-0.031	29.432	0.004	0.004	0.000	0.000	0.000	0.000
300	A	462	HIS	0	-0.023	-0.018	29.308	-0.007	-0.007	0.000	0.000	0.000	0.000
301	A	463	GLU	-1	-0.865	-0.901	31.001	-0.085	-0.085	0.000	0.000	0.000	0.000
302	A	464	GLU	-1	-0.794	-0.902	26.861	-0.111	-0.111	0.000	0.000	0.000	0.000
303	A	465	THR	0	-0.018	0.014	29.380	0.007	0.007	0.000	0.000	0.000	0.000
304	A	466	ASP	-1	-0.882	-0.960	28.484	-0.082	-0.082	0.000	0.000	0.000	0.000
305	A	467	VAL	0	-0.056	-0.044	28.549	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	468	ALA	0	-0.020	0.021	26.178	0.000	0.000	0.000	0.000	0.000	0.000
307	A	469	ILE	0	0.018	-0.024	27.984	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	470	LYS	1	0.907	0.952	28.422	0.143	0.143	0.000	0.000	0.000	0.000
309	A	471	GLY	0	-0.002	-0.009	28.839	0.011	0.011	0.000	0.000	0.000	0.000
310	A	472	ASP	-1	-0.817	-0.889	28.481	-0.130	-0.130	0.000	0.000	0.000	0.000
311	A	473	PHE	0	-0.035	-0.036	26.939	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	474	VAL	0	0.007	0.004	23.736	0.013	0.013	0.000	0.000	0.000	0.000
313	A	475	THR	0	-0.002	-0.029	21.490	-0.018	-0.018	0.000	0.000	0.000	0.000
314	A	476	LEU	0	-0.019	0.006	18.835	0.022	0.022	0.000	0.000	0.000	0.000
315	A	477	LYS	1	0.874	0.918	19.062	0.099	0.099	0.000	0.000	0.000	0.000
316	A	478	LEU	0	-0.009	-0.023	14.176	0.020	0.020	0.000	0.000	0.000	0.000
317	A	479	ARG	1	0.907	0.938	15.037	0.072	0.072	0.000	0.000	0.000	0.000
318	A	480	LYS	1	0.858	0.930	9.773	-0.024	-0.024	0.000	0.000	0.000	0.000
319	A	481	ALA	0	0.040	0.014	9.737	-0.072	-0.072	0.000	0.000	0.000	0.000
320	A	482	TYR	0	-0.033	-0.048	5.715	0.193	0.193	0.000	0.000	0.000	0.000
321	A	483	PRO	0	-0.001	-0.021	7.748	-0.223	-0.223	0.000	0.000	0.000	0.000
322	A	484	GLU	-1	-0.883	-0.942	6.016	-1.182	-1.182	0.000	0.000	0.000	0.000
323	A	485	ASP	-1	-0.818	-0.901	4.955	-2.855	-2.806	-0.001	-0.004	-0.044	0.000
324	A	486	ILE	0	-0.072	-0.015	7.780	0.066	0.066	0.000	0.000	0.000	0.000
325	A	487	GLN	0	-0.007	-0.014	11.313	0.023	0.023	0.000	0.000	0.000	0.000
326	A	488	ASN	0	0.025	-0.011	14.142	-0.015	-0.015	0.000	0.000	0.000	0.000
327	A	489	GLY	0	0.025	-0.007	17.503	-0.010	-0.010	0.000	0.000	0.000	0.000
328	A	490	ASP	-1	-0.803	-0.862	12.550	-0.813	-0.813	0.000	0.000	0.000	0.000
329	A	491	LEU	0	0.018	0.016	15.604	0.055	0.055	0.000	0.000	0.000	0.000
330	A	492	ALA	0	-0.016	-0.007	15.481	-0.070	-0.070	0.000	0.000	0.000	0.000
331	A	493	ALA	0	0.031	0.012	16.704	0.043	0.043	0.000	0.000	0.000	0.000
332	A	494	SER	0	0.067	0.034	17.648	-0.022	-0.022	0.000	0.000	0.000	0.000
333	A	495	VAL	0	-0.064	-0.026	15.616	-0.020	-0.020	0.000	0.000	0.000	0.000
334	A	496	ASP	-1	-0.913	-0.963	17.629	-0.156	-0.156	0.000	0.000	0.000	0.000
335	A	497	TYR	0	-0.015	-0.023	19.607	0.004	0.004	0.000	0.000	0.000	0.000
336	A	498	SER	0	-0.011	-0.019	18.898	-0.029	-0.029	0.000	0.000	0.000	0.000
337	A	499	SER	0	-0.057	-0.060	19.977	0.002	0.002	0.000	0.000	0.000	0.000
338	A	500	ILE	0	-0.027	0.006	16.856	0.001	0.001	0.000	0.000	0.000	0.000
339	A	501	HIS	1	0.883	0.944	17.342	0.272	0.272	0.000	0.000	0.000	0.000
340	A	502	SER	0	0.060	0.042	13.333	0.001	0.001	0.000	0.000	0.000	0.000
341	A	503	ALA	0	-0.010	-0.009	16.503	0.027	0.027	0.000	0.000	0.000	0.000
342	A	504	GLN	0	0.012	0.002	19.048	-0.033	-0.033	0.000	0.000	0.000	0.000
343	A	505	CYS	0	-0.033	-0.002	20.742	0.016	0.016	0.000	0.000	0.000	0.000
344	A	506	PHE	0	0.044	0.031	22.453	-0.007	-0.007	0.000	0.000	0.000	0.000
345	A	507	VAL	0	-0.011	-0.004	26.083	0.009	0.009	0.000	0.000	0.000	0.000
346	A	508	LEU	0	-0.003	0.005	28.227	-0.006	-0.006	0.000	0.000	0.000	0.000
347	A	509	GLU	-1	-0.775	-0.860	31.374	-0.095	-0.095	0.000	0.000	0.000	0.000
348	A	510	LEU	0	-0.035	-0.029	33.132	-0.004	-0.004	0.000	0.000	0.000	0.000
349	A	511	THR	0	-0.007	-0.015	35.819	0.010	0.010	0.000	0.000	0.000	0.000
350	A	512	THR	0	-0.013	-0.036	37.959	-0.003	-0.003	0.000	0.000	0.000	0.000
351	A	513	PHE	0	0.054	0.020	37.130	0.004	0.004	0.000	0.000	0.000	0.000
352	A	514	ASP	-1	-0.874	-0.942	41.767	-0.072	-0.072	0.000	0.000	0.000	0.000
353	A	515	MET	0	-0.077	0.002	39.488	-0.005	-0.005	0.000	0.000	0.000	0.000
354	A	516	ASN	0	-0.016	-0.011	41.987	0.003	0.003	0.000	0.000	0.000	0.000
355	A	517	ARG	1	0.865	0.916	39.697	0.085	0.085	0.000	0.000	0.000	0.000
356	A	518	PRO	0	0.021	0.014	41.229	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	519	LEU	0	-0.007	0.001	35.687	-0.002	-0.002	0.000	0.000	0.000	0.000
358	A	520	LEU	0	0.024	-0.001	37.540	0.005	0.005	0.000	0.000	0.000	0.000
359	A	521	PRO	0	0.015	-0.013	35.242	-0.007	-0.007	0.000	0.000	0.000	0.000
360	A	522	GLY	0	0.045	0.030	32.521	0.005	0.005	0.000	0.000	0.000	0.000
361	A	523	THR	0	-0.051	-0.021	32.848	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	524	PRO	0	0.035	0.018	30.470	-0.005	-0.005	0.000	0.000	0.000	0.000
363	A	525	PHE	0	-0.060	-0.044	28.785	0.012	0.012	0.000	0.000	0.000	0.000
364	A	526	ILE	0	0.019	0.007	26.668	-0.006	-0.006	0.000	0.000	0.000	0.000
365	A	527	LEU	0	-0.005	0.000	24.088	0.012	0.012	0.000	0.000	0.000	0.000
366	A	528	PHE	0	0.003	0.001	25.489	-0.014	-0.014	0.000	0.000	0.000	0.000
367	A	529	ILE	0	0.035	0.007	22.256	0.012	0.012	0.000	0.000	0.000	0.000
368	A	530	GLY	0	0.034	0.027	23.488	-0.022	-0.022	0.000	0.000	0.000	0.000
369	A	531	VAL	0	-0.001	-0.015	21.646	0.013	0.013	0.000	0.000	0.000	0.000
370	A	532	LYS	1	0.783	0.896	15.464	0.526	0.526	0.000	0.000	0.000	0.000
371	A	533	GLU	-1	-0.891	-0.959	21.968	-0.182	-0.182	0.000	0.000	0.000	0.000
372	A	534	GLN	0	-0.032	-0.018	19.539	-0.046	-0.046	0.000	0.000	0.000	0.000
373	A	535	PRO	0	0.012	0.017	22.443	0.019	0.019	0.000	0.000	0.000	0.000
374	A	536	ALA	0	0.022	0.007	23.898	-0.016	-0.016	0.000	0.000	0.000	0.000
375	A	537	ARG	1	0.845	0.892	26.253	0.155	0.155	0.000	0.000	0.000	0.000
376	A	538	ILE	0	-0.020	0.006	28.938	-0.006	-0.006	0.000	0.000	0.000	0.000
377	A	539	LYS	1	0.838	0.906	26.565	0.148	0.148	0.000	0.000	0.000	0.000
378	A	540	ARG	1	0.899	0.917	31.079	0.114	0.114	0.000	0.000	0.000	0.000
379	A	541	LEU	0	-0.009	0.018	34.085	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	542	ILE	0	-0.056	-0.019	32.868	0.005	0.005	0.000	0.000	0.000	0.000
381	A	543	SER	0	0.022	-0.006	37.420	0.004	0.004	0.000	0.000	0.000	0.000
382	A	544	PHE	0	-0.004	0.008	39.893	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	545	ILE	0	-0.014	0.011	38.327	0.002	0.002	0.000	0.000	0.000	0.000
384	A	546	ASP	-1	-0.879	-0.917	42.903	-0.060	-0.060	0.000	0.000	0.000	0.000
385	A	547	LYS	1	0.963	0.968	45.705	0.062	0.062	0.000	0.000	0.000	0.000
386	A	548	GLY	0	0.058	0.053	43.669	0.000	0.000	0.000	0.000	0.000	0.000
387	A	549	ASN	0	-0.012	-0.049	37.984	-0.007	-0.007	0.000	0.000	0.000	0.000
388	A	550	THR	0	-0.021	0.004	40.975	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	551	ALA	0	0.030	0.016	40.657	0.000	0.000	0.000	0.000	0.000	0.000
390	A	552	SER	0	-0.050	-0.051	42.616	0.004	0.004	0.000	0.000	0.000	0.000
391	A	553	LYS	1	0.984	0.981	44.671	0.049	0.049	0.000	0.000	0.000	0.000
392	A	554	LYS	1	0.931	0.973	47.138	0.061	0.061	0.000	0.000	0.000	0.000
393	A	555	LYS	1	0.920	0.956	45.380	0.050	0.050	0.000	0.000	0.000	0.000
394	A	556	ILE	0	0.032	0.032	40.230	0.002	0.002	0.000	0.000	0.000	0.000
395	A	557	ARG	1	0.908	0.946	42.187	0.057	0.057	0.000	0.000	0.000	0.000
396	A	558	HIS	0	0.024	-0.005	41.212	-0.004	-0.004	0.000	0.000	0.000	0.000
397	A	559	LEU	0	-0.011	0.006	37.695	0.002	0.002	0.000	0.000	0.000	0.000
398	A	560	GLY	0	0.048	0.029	41.194	-0.003	-0.003	0.000	0.000	0.000	0.000
399	A	561	SER	0	0.043	0.009	42.799	-0.004	-0.004	0.000	0.000	0.000	0.000
400	A	562	LYS	1	0.905	0.975	43.729	0.077	0.077	0.000	0.000	0.000	0.000
401	A	563	GLN	0	0.007	0.010	42.712	0.002	0.002	0.000	0.000	0.000	0.000
402	A	564	ARG	1	0.908	0.931	38.925	0.088	0.088	0.000	0.000	0.000	0.000
403	A	565	ALA	0	-0.022	-0.024	38.740	0.006	0.006	0.000	0.000	0.000	0.000
404	A	566	PHE	0	0.020	0.034	34.984	-0.006	-0.006	0.000	0.000	0.000	0.000
405	A	567	VAL	0	-0.026	-0.025	32.487	0.006	0.006	0.000	0.000	0.000	0.000
406	A	568	GLU	-1	-0.748	-0.843	28.149	-0.141	-0.141	0.000	0.000	0.000	0.000
407	A	569	ILE	0	-0.012	0.006	26.262	0.008	0.008	0.000	0.000	0.000	0.000
408	A	570	GLU	-1	-0.845	-0.917	24.603	-0.161	-0.161	0.000	0.000	0.000	0.000
409	A	571	LEU	0	0.039	0.025	19.644	0.007	0.007	0.000	0.000	0.000	0.000
410	A	572	ILE	0	-0.019	-0.009	22.607	0.009	0.009	0.000	0.000	0.000	0.000
411	A	573	GLU	-1	-0.870	-0.936	20.766	-0.214	-0.214	0.000	0.000	0.000	0.000
412	A	574	VAL	0	-0.002	0.004	15.658	-0.010	-0.010	0.000	0.000	0.000	0.000
413	A	575	LYS	1	0.855	0.924	14.314	0.263	0.263	0.000	0.000	0.000	0.000
414	A	576	ARG	1	0.825	0.892	8.906	1.080	1.080	0.000	0.000	0.000	0.000
415	A	577	TRP	0	0.005	0.006	11.174	0.105	0.105	0.000	0.000	0.000	0.000
416	A	578	ILE	0	0.019	0.003	13.969	-0.047	-0.047	0.000	0.000	0.000	0.000
417	A	579	PRO	0	-0.032	-0.001	14.948	0.026	0.026	0.000	0.000	0.000	0.000
418	A	580	LEU	0	-0.026	-0.022	16.983	0.038	0.038	0.000	0.000	0.000	0.000
419	A	581	LEU	0	0.040	0.010	20.587	-0.008	-0.008	0.000	0.000	0.000	0.000
420	A	582	THR	0	-0.019	-0.014	23.327	0.003	0.003	0.000	0.000	0.000	0.000
421	A	583	ALA	0	0.003	-0.013	26.896	0.000	0.000	0.000	0.000	0.000	0.000
422	A	584	HIS	0	-0.071	-0.044	28.970	0.004	0.004	0.000	0.000	0.000	0.000
423	A	585	GLU	-1	-0.818	-0.832	25.788	-0.165	-0.165	0.000	0.000	0.000	0.000
424	A	586	ASN	0	0.011	-0.008	26.592	0.004	0.004	0.000	0.000	0.000	0.000
425	A	587	ASP	-1	-0.788	-0.874	28.593	-0.138	-0.138	0.000	0.000	0.000	0.000
426	A	588	ARG	1	0.827	0.918	28.429	0.154	0.154	0.000	0.000	0.000	0.000
427	A	589	LEU	0	0.017	-0.006	23.167	-0.006	-0.006	0.000	0.000	0.000	0.000
428	A	590	GLY	0	0.010	0.024	25.676	-0.014	-0.014	0.000	0.000	0.000	0.000
429	A	591	ARG	1	0.769	0.889	27.715	0.148	0.148	0.000	0.000	0.000	0.000
430	A	592	VAL	0	-0.027	-0.021	26.501	-0.014	-0.014	0.000	0.000	0.000	0.000
431	A	593	VAL	0	0.012	-0.001	29.072	0.015	0.015	0.000	0.000	0.000	0.000
432	A	594	LEU	0	-0.034	-0.006	29.886	-0.010	-0.010	0.000	0.000	0.000	0.000
433	A	595	ARG	1	0.880	0.919	31.339	0.140	0.140	0.000	0.000	0.000	0.000
434	A	596	LYS	1	0.888	0.940	32.181	0.104	0.104	0.000	0.000	0.000	0.000
435	A	597	ASP	-1	-0.849	-0.919	34.447	-0.093	-0.093	0.000	0.000	0.000	0.000
436	A	598	GLY	0	0.010	0.004	34.874	0.005	0.005	0.000	0.000	0.000	0.000
437	A	599	ARG	1	0.910	0.963	36.088	0.093	0.093	0.000	0.000	0.000	0.000
438	A	600	THR	0	0.048	0.002	35.345	-0.009	-0.009	0.000	0.000	0.000	0.000
439	A	601	ILE	0	-0.066	-0.031	34.418	0.007	0.007	0.000	0.000	0.000	0.000
440	A	602	ALA	0	0.001	-0.011	35.031	0.006	0.006	0.000	0.000	0.000	0.000
441	A	603	ALA	0	0.071	0.060	33.688	-0.008	-0.008	0.000	0.000	0.000	0.000
442	A	604	GLY	0	-0.008	-0.008	32.529	0.008	0.008	0.000	0.000	0.000	0.000
443	A	605	LYS	1	0.882	0.960	31.014	0.108	0.108	0.000	0.000	0.000	0.000
444	A	606	ILE	0	-0.006	-0.007	24.647	0.007	0.007	0.000	0.000	0.000	0.000
445	A	607	SER	0	-0.004	0.003	28.765	0.001	0.001	0.000	0.000	0.000	0.000
446	A	608	GLU	-1	-0.902	-0.959	27.896	-0.124	-0.124	0.000	0.000	0.000	0.000
447	A	609	ILE	0	0.065	0.038	21.418	-0.006	-0.006	0.000	0.000	0.000	0.000
448	A	610	THR	0	-0.049	-0.019	24.766	0.005	0.005	0.000	0.000	0.000	0.000
449	A	611	GLN	0	-0.038	-0.023	20.234	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:139:VAL)