FMO DATABASE

FMODB ID: 17V9Z

Calculation Name: 2J04-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2J04

Chain ID: B

ChEMBL ID:

UniProt ID: Q06339

Base Structure: X-ray

Registration Date: 2023-06-26

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	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	478
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9667526.518377
FMO2-HF: Nuclear repulsion	9479978.652602
FMO2-HF: Total energy	-187547.865775
FMO2-MP2: Total energy	-188098.049438

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(B:165:SER)

Summations of interaction energy for fragment #1(B:165:SER)

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.
-16.214	-10.982	0.184	-2.435	-2.983	0.01

Interaction energy analysis for fragmet #1(B:165:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / 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	B	167	ARG	1	1.017	1.001	3.128	-3.184	-0.523	0.022	-1.295	-1.389	0.001
4	B	168	ASP	-1	-0.841	-0.921	5.552	1.614	1.614	0.000	0.000	0.000	0.000
5	B	169	LYS	1	0.874	0.943	7.069	-1.866	-1.866	0.000	0.000	0.000	0.000
6	B	170	ILE	0	0.034	0.015	7.950	-0.228	-0.228	0.000	0.000	0.000	0.000
7	B	171	GLU	-1	-0.878	-0.926	9.707	0.646	0.646	0.000	0.000	0.000	0.000
8	B	172	ARG	1	0.870	0.948	11.570	-0.831	-0.831	0.000	0.000	0.000	0.000
9	B	173	ILE	0	-0.010	-0.017	11.692	-0.096	-0.096	0.000	0.000	0.000	0.000
10	B	174	TYR	0	-0.027	-0.029	11.547	-0.064	-0.064	0.000	0.000	0.000	0.000
11	B	175	GLY	0	0.012	0.024	15.071	-0.076	-0.076	0.000	0.000	0.000	0.000
12	B	176	LEU	0	0.018	-0.003	15.028	0.025	0.025	0.000	0.000	0.000	0.000
13	B	177	ASN	0	0.043	0.016	16.631	-0.029	-0.029	0.000	0.000	0.000	0.000
14	B	178	LYS	1	0.959	0.946	16.059	-0.178	-0.178	0.000	0.000	0.000	0.000
15	B	179	GLU	-1	-0.867	-0.920	16.644	0.059	0.059	0.000	0.000	0.000	0.000
16	B	180	LYS	1	0.891	0.975	16.158	-0.311	-0.311	0.000	0.000	0.000	0.000
17	B	181	LEU	0	-0.019	-0.026	11.498	0.012	0.012	0.000	0.000	0.000	0.000
18	B	182	LEU	0	-0.025	-0.010	12.605	-0.014	-0.014	0.000	0.000	0.000	0.000
19	B	183	LEU	0	0.018	0.022	14.478	-0.048	-0.048	0.000	0.000	0.000	0.000
20	B	184	LEU	0	0.001	-0.008	10.927	-0.011	-0.011	0.000	0.000	0.000	0.000
21	B	185	ALA	0	-0.083	-0.037	9.745	0.028	0.028	0.000	0.000	0.000	0.000
22	B	186	LYS	1	0.961	0.988	10.519	-0.003	-0.003	0.000	0.000	0.000	0.000
23	B	187	VAL	0	0.020	0.024	11.598	-0.066	-0.066	0.000	0.000	0.000	0.000
24	B	188	LYS	1	0.846	0.928	2.824	-4.309	-2.635	0.150	-0.856	-0.968	0.009
25	B	189	GLU	-1	-0.900	-0.964	8.355	-0.889	-0.889	0.000	0.000	0.000	0.000
26	B	190	GLY	0	-0.019	0.006	9.522	-0.086	-0.086	0.000	0.000	0.000	0.000
27	B	191	PHE	0	0.014	-0.025	11.537	-0.039	-0.039	0.000	0.000	0.000	0.000
28	B	192	GLU	-1	-0.946	-0.948	4.563	-2.709	-2.644	-0.001	-0.009	-0.056	0.000
29	B	193	THR	0	-0.041	-0.022	8.727	-0.167	-0.167	0.000	0.000	0.000	0.000
30	B	194	SER	0	-0.010	-0.009	11.249	0.035	0.035	0.000	0.000	0.000	0.000
31	B	195	VAL	0	-0.018	0.003	12.214	0.063	0.063	0.000	0.000	0.000	0.000
32	B	196	PHE	0	0.006	-0.011	14.010	0.063	0.063	0.000	0.000	0.000	0.000
33	B	197	ASP	-1	-0.753	-0.888	16.974	-0.192	-0.192	0.000	0.000	0.000	0.000
34	B	198	PHE	0	-0.020	0.001	16.779	-0.056	-0.056	0.000	0.000	0.000	0.000
35	B	199	PRO	0	-0.001	-0.002	16.458	0.033	0.033	0.000	0.000	0.000	0.000
36	B	200	PHE	0	0.059	0.031	19.641	0.003	0.003	0.000	0.000	0.000	0.000
37	B	201	LYS	1	1.000	0.976	20.609	0.281	0.281	0.000	0.000	0.000	0.000
38	B	202	ASN	0	-0.042	-0.008	15.443	0.013	0.013	0.000	0.000	0.000	0.000
39	B	203	ILE	0	0.036	0.042	19.248	0.012	0.012	0.000	0.000	0.000	0.000
40	B	204	GLN	0	-0.022	0.012	21.824	0.032	0.032	0.000	0.000	0.000	0.000
41	B	205	PRO	0	0.033	0.007	23.256	-0.012	-0.012	0.000	0.000	0.000	0.000
42	B	206	ASP	-1	-0.943	-0.971	24.238	-0.148	-0.148	0.000	0.000	0.000	0.000
43	B	207	SER	0	-0.006	0.009	19.666	-0.025	-0.025	0.000	0.000	0.000	0.000
44	B	208	PRO	0	-0.056	-0.028	17.725	0.019	0.019	0.000	0.000	0.000	0.000
45	B	209	TYR	0	-0.061	-0.073	12.665	0.005	0.005	0.000	0.000	0.000	0.000
46	B	210	PHE	0	-0.028	0.022	16.882	0.023	0.023	0.000	0.000	0.000	0.000
47	B	211	VAL	0	-0.031	-0.019	16.573	0.016	0.016	0.000	0.000	0.000	0.000
48	B	212	CYS	0	0.011	0.009	19.392	-0.002	-0.002	0.000	0.000	0.000	0.000
49	B	213	LEU	0	-0.055	-0.016	19.781	0.007	0.007	0.000	0.000	0.000	0.000
50	B	214	ASP	-1	-0.878	-0.961	23.199	0.005	0.005	0.000	0.000	0.000	0.000
51	B	215	PRO	0	0.019	0.015	26.638	0.012	0.012	0.000	0.000	0.000	0.000
52	B	216	PRO	0	0.051	0.006	28.485	-0.006	-0.006	0.000	0.000	0.000	0.000
53	B	217	CYS	0	-0.064	-0.022	30.855	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	218	LYS	1	0.995	1.023	31.014	-0.001	-0.001	0.000	0.000	0.000	0.000
55	B	219	LYS	1	0.947	0.962	31.566	-0.037	-0.037	0.000	0.000	0.000	0.000
56	B	220	GLU	-1	-0.982	-0.997	33.396	0.029	0.029	0.000	0.000	0.000	0.000
57	B	221	SER	0	0.013	-0.029	37.164	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	222	ALA	0	-0.013	0.029	38.941	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	223	TYR	0	0.062	0.030	41.114	0.000	0.000	0.000	0.000	0.000	0.000
60	B	224	ASN	0	0.017	0.018	43.786	0.000	0.000	0.000	0.000	0.000	0.000
61	B	225	LYS	1	0.820	0.908	42.300	-0.024	-0.024	0.000	0.000	0.000	0.000
62	B	226	VAL	0	0.006	0.010	42.459	0.001	0.001	0.000	0.000	0.000	0.000
63	B	227	ILE	0	0.007	-0.002	45.126	0.000	0.000	0.000	0.000	0.000	0.000
64	B	228	GLY	0	-0.064	-0.014	47.681	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	229	ASP	-1	-0.901	-0.948	49.814	0.006	0.006	0.000	0.000	0.000	0.000
66	B	230	LYS	1	0.815	0.890	53.410	-0.007	-0.007	0.000	0.000	0.000	0.000
67	B	231	ASN	0	0.065	0.036	49.805	0.000	0.000	0.000	0.000	0.000	0.000
68	B	232	ARG	1	0.792	0.887	50.200	-0.003	-0.003	0.000	0.000	0.000	0.000
69	B	233	THR	0	-0.007	0.032	49.740	0.000	0.000	0.000	0.000	0.000	0.000
70	B	234	VAL	0	-0.096	-0.033	52.170	0.000	0.000	0.000	0.000	0.000	0.000
71	B	235	TYR	0	0.007	0.002	54.301	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	236	HIS	0	-0.038	-0.007	55.068	0.000	0.000	0.000	0.000	0.000	0.000
73	B	237	GLU	-1	-0.903	-0.944	56.884	-0.005	-0.005	0.000	0.000	0.000	0.000
74	B	238	ILE	0	0.077	0.014	56.217	0.000	0.000	0.000	0.000	0.000	0.000
75	B	239	ASN	0	0.052	0.021	57.972	0.000	0.000	0.000	0.000	0.000	0.000
76	B	240	LYS	1	0.887	0.964	54.635	0.014	0.014	0.000	0.000	0.000	0.000
77	B	241	THR	0	0.029	-0.021	57.931	0.000	0.000	0.000	0.000	0.000	0.000
78	B	242	GLU	-1	-0.946	-0.961	59.719	-0.002	-0.002	0.000	0.000	0.000	0.000
79	B	243	PHE	0	-0.035	-0.016	51.137	0.001	0.001	0.000	0.000	0.000	0.000
80	B	244	GLU	-1	-0.876	-0.942	55.937	-0.009	-0.009	0.000	0.000	0.000	0.000
81	B	245	ASN	0	-0.155	-0.072	57.524	0.000	0.000	0.000	0.000	0.000	0.000
82	B	246	MET	0	-0.061	-0.040	56.576	0.001	0.001	0.000	0.000	0.000	0.000
83	B	247	ILE	0	0.008	0.018	50.664	0.001	0.001	0.000	0.000	0.000	0.000
84	B	248	LYS	1	0.952	0.979	53.805	0.001	0.001	0.000	0.000	0.000	0.000
85	B	249	LEU	0	0.014	0.023	48.809	0.001	0.001	0.000	0.000	0.000	0.000
86	B	250	ARG	0	0.150	0.359	49.400	0.000	0.000	0.000	0.000	0.000	0.000
87	B	251	THR	0	-0.078	-0.031	52.965	0.001	0.001	0.000	0.000	0.000	0.000
88	B	252	LYN	0	-0.049	-0.026	51.983	-0.002	-0.002	0.000	0.000	0.000	0.000
89	B	253	ARG	1	0.949	0.955	50.519	0.019	0.019	0.000	0.000	0.000	0.000
90	B	254	LEU	0	0.007	0.022	44.663	0.000	0.000	0.000	0.000	0.000	0.000
91	B	255	LYS	1	0.937	0.980	47.068	0.020	0.020	0.000	0.000	0.000	0.000
92	B	256	LEU	0	0.018	0.009	41.415	0.000	0.000	0.000	0.000	0.000	0.000
93	B	257	LEU	0	0.016	0.018	41.261	0.000	0.000	0.000	0.000	0.000	0.000
94	B	258	ILE	0	0.001	-0.001	37.365	-0.002	-0.002	0.000	0.000	0.000	0.000
95	B	259	GLY	0	-0.026	-0.004	37.168	-0.002	-0.002	0.000	0.000	0.000	0.000
96	B	260	GLU	-1	-0.963	-0.990	38.012	-0.066	-0.066	0.000	0.000	0.000	0.000
97	B	261	VAL	0	-0.048	-0.026	41.529	0.002	0.002	0.000	0.000	0.000	0.000
98	B	262	ASP	-1	-0.870	-0.938	43.423	-0.037	-0.037	0.000	0.000	0.000	0.000
99	B	263	ALA	0	-0.053	-0.026	44.872	0.000	0.000	0.000	0.000	0.000	0.000
100	B	264	GLU	-1	-0.962	-0.999	46.673	-0.025	-0.025	0.000	0.000	0.000	0.000
101	B	265	VAL	0	0.003	0.022	44.435	0.000	0.000	0.000	0.000	0.000	0.000
102	B	266	SER	0	0.019	-0.001	47.801	0.002	0.002	0.000	0.000	0.000	0.000
103	B	267	THR	-1	-0.846	-0.907	47.788	-0.018	-0.018	0.000	0.000	0.000	0.000
104	B	268	GLY	0	-0.089	-0.028	47.074	0.000	0.000	0.000	0.000	0.000	0.000
105	B	269	ASP	-1	-0.947	-0.954	47.095	-0.030	-0.030	0.000	0.000	0.000	0.000
106	B	270	LYS	1	0.866	0.920	41.983	0.039	0.039	0.000	0.000	0.000	0.000
107	B	271	ILE	0	-0.017	0.005	40.542	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	272	GLU	-1	-0.911	-0.975	39.760	-0.051	-0.051	0.000	0.000	0.000	0.000
109	B	273	PHE	0	0.011	-0.009	33.326	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	274	PRO	0	-0.066	-0.044	36.855	-0.004	-0.004	0.000	0.000	0.000	0.000
111	B	275	VAL	0	-0.032	-0.005	38.652	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	276	LEU	0	0.007	0.022	37.943	0.002	0.002	0.000	0.000	0.000	0.000
113	B	277	ALA	0	0.030	0.002	37.194	0.000	0.000	0.000	0.000	0.000	0.000
114	B	278	ASN	0	-0.025	-0.026	34.837	0.001	0.001	0.000	0.000	0.000	0.000
115	B	279	GLY	0	-0.001	0.032	37.998	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	280	LYS	1	0.916	0.938	32.968	0.127	0.127	0.000	0.000	0.000	0.000
117	B	281	ARG	1	0.910	0.972	30.813	0.094	0.094	0.000	0.000	0.000	0.000
118	B	282	ARG	1	0.893	0.946	32.064	0.100	0.100	0.000	0.000	0.000	0.000
119	B	283	GLY	0	0.085	0.024	32.696	-0.003	-0.003	0.000	0.000	0.000	0.000
120	B	284	PHE	0	0.013	0.014	35.004	0.000	0.000	0.000	0.000	0.000	0.000
121	B	285	ILE	0	0.049	0.027	36.513	0.000	0.000	0.000	0.000	0.000	0.000
122	B	286	TYR	0	-0.004	-0.030	38.717	0.001	0.001	0.000	0.000	0.000	0.000
123	B	287	ASN	0	0.020	0.019	41.110	0.002	0.002	0.000	0.000	0.000	0.000
124	B	288	VAL	0	0.012	-0.001	41.480	0.001	0.001	0.000	0.000	0.000	0.000
125	B	289	GLY	0	0.005	-0.033	44.456	0.000	0.000	0.000	0.000	0.000	0.000
126	B	290	GLY	0	0.169	0.550	45.632	0.004	0.004	0.000	0.000	0.000	0.000
127	B	291	LEU	0	-0.089	-0.702	46.557	0.001	0.001	0.000	0.000	0.000	0.000
128	B	292	VAL	0	-0.257	-0.186	47.284	0.001	0.001	0.000	0.000	0.000	0.000
129	B	293	THR	0	0.002	-0.018	44.999	-0.001	-0.001	0.000	0.000	0.000	0.000
130	B	294	ASP	-1	-0.922	-0.971	41.438	0.004	0.004	0.000	0.000	0.000	0.000
131	B	295	ILE	0	-0.037	-0.005	36.752	0.000	0.000	0.000	0.000	0.000	0.000
132	B	296	ALA	0	0.039	0.048	39.137	0.001	0.001	0.000	0.000	0.000	0.000
133	B	297	TRP	0	-0.003	-0.021	31.258	0.003	0.003	0.000	0.000	0.000	0.000
134	B	298	LEU	0	0.008	-0.003	32.946	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	299	ASN	0	0.010	-0.029	32.945	0.010	0.010	0.000	0.000	0.000	0.000
136	B	300	ILE	0	-0.042	0.001	30.834	-0.001	-0.001	0.000	0.000	0.000	0.000
137	B	301	GLU	-1	-0.914	-0.969	32.764	-0.008	-0.008	0.000	0.000	0.000	0.000
138	B	302	GLU	-1	-0.842	-0.916	29.347	-0.022	-0.022	0.000	0.000	0.000	0.000
139	B	303	ASN	0	0.026	-0.005	32.301	0.004	0.004	0.000	0.000	0.000	0.000
140	B	304	THR	0	-0.067	-0.052	32.411	-0.008	-0.008	0.000	0.000	0.000	0.000
141	B	305	ASP	-1	-0.925	-0.951	34.878	-0.022	-0.022	0.000	0.000	0.000	0.000
142	B	306	ILE	0	-0.045	-0.025	38.295	0.001	0.001	0.000	0.000	0.000	0.000
143	B	307	GLY	0	0.063	0.032	38.926	0.003	0.003	0.000	0.000	0.000	0.000
144	B	308	LYS	1	0.832	0.921	37.263	0.043	0.043	0.000	0.000	0.000	0.000
145	B	309	ASP	-1	-0.838	-0.910	34.906	-0.076	-0.076	0.000	0.000	0.000	0.000
146	B	310	ILE	0	-0.058	-0.037	36.614	0.000	0.000	0.000	0.000	0.000	0.000
147	B	311	GLN	0	0.050	0.021	32.353	0.006	0.006	0.000	0.000	0.000	0.000
148	B	312	TYR	0	0.053	0.007	37.037	-0.002	-0.002	0.000	0.000	0.000	0.000
149	B	313	LEU	0	0.007	0.004	34.625	0.000	0.000	0.000	0.000	0.000	0.000
150	B	314	ALA	0	-0.002	0.015	37.446	-0.001	-0.001	0.000	0.000	0.000	0.000
151	B	315	VAL	0	0.013	-0.013	38.065	-0.001	-0.001	0.000	0.000	0.000	0.000
152	B	316	ALA	0	-0.012	0.018	39.954	0.000	0.000	0.000	0.000	0.000	0.000
153	B	317	VAL	0	-0.044	-0.042	41.561	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	318	SER	0	0.082	0.021	44.261	0.001	0.001	0.000	0.000	0.000	0.000
155	B	319	GLN	0	0.002	0.035	46.657	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	338	SER	0	0.000	-0.010	51.994	0.000	0.000	0.000	0.000	0.000	0.000
157	B	339	SER	0	-0.013	-0.016	47.694	0.001	0.001	0.000	0.000	0.000	0.000
158	B	340	CYM	-1	-0.904	-0.942	47.593	-0.003	-0.003	0.000	0.000	0.000	0.000
159	B	341	ILE	0	0.028	0.020	43.097	0.001	0.001	0.000	0.000	0.000	0.000
160	B	342	GLN	0	0.012	0.011	43.790	-0.004	-0.004	0.000	0.000	0.000	0.000
161	B	343	ILE	0	0.020	0.007	42.311	0.000	0.000	0.000	0.000	0.000	0.000
162	B	344	PHE	0	0.000	0.005	39.977	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	345	LYS	1	0.945	1.004	40.403	0.031	0.031	0.000	0.000	0.000	0.000
164	B	346	MET	0	-0.010	-0.029	35.937	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	347	ASN	0	-0.017	-0.001	37.325	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	348	THR	0	0.030	0.010	31.811	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	349	SER	0	-0.020	-0.011	32.938	-0.005	-0.005	0.000	0.000	0.000	0.000
168	B	350	THR	0	-0.092	-0.089	34.301	-0.005	-0.005	0.000	0.000	0.000	0.000
169	B	351	LEU	0	-0.008	-0.003	31.952	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	352	HIS	0	0.074	0.092	36.396	0.001	0.001	0.000	0.000	0.000	0.000
171	B	353	CYS	0	-0.036	-0.036	39.225	0.001	0.001	0.000	0.000	0.000	0.000
172	B	354	VAL	0	-0.032	-0.008	41.533	0.000	0.000	0.000	0.000	0.000	0.000
173	B	355	LYS	1	0.969	1.000	43.705	0.016	0.016	0.000	0.000	0.000	0.000
174	B	356	VAL	0	-0.048	-0.045	45.229	0.000	0.000	0.000	0.000	0.000	0.000
175	B	357	GLN	0	0.035	0.024	46.584	0.003	0.003	0.000	0.000	0.000	0.000
176	B	358	THR	0	-0.027	-0.021	46.946	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	359	ILE	0	-0.039	-0.022	46.633	0.000	0.000	0.000	0.000	0.000	0.000
178	B	360	VAL	0	0.057	0.020	48.984	0.001	0.001	0.000	0.000	0.000	0.000
179	B	361	HIS	0	0.029	0.044	46.108	0.001	0.001	0.000	0.000	0.000	0.000
180	B	362	SER	0	-0.007	-0.023	51.040	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	363	PHE	0	-0.025	-0.029	47.458	0.001	0.001	0.000	0.000	0.000	0.000
182	B	364	GLY	0	0.022	0.021	48.043	0.002	0.002	0.000	0.000	0.000	0.000
183	B	365	GLU	-1	-0.939	-0.983	43.806	0.015	0.015	0.000	0.000	0.000	0.000
184	B	366	VAL	0	0.000	0.006	41.396	0.003	0.003	0.000	0.000	0.000	0.000
185	B	367	TRP	0	-0.090	-0.047	37.256	-0.004	-0.004	0.000	0.000	0.000	0.000
186	B	368	ASP	-1	-0.801	-0.928	35.082	0.047	0.047	0.000	0.000	0.000	0.000
187	B	369	LEU	0	-0.034	0.007	36.108	0.000	0.000	0.000	0.000	0.000	0.000
188	B	370	LYS	1	0.825	0.907	32.999	-0.041	-0.041	0.000	0.000	0.000	0.000
189	B	371	TRP	0	0.004	0.007	35.440	0.001	0.001	0.000	0.000	0.000	0.000
190	B	372	HIS	0	0.024	0.031	35.684	0.000	0.000	0.000	0.000	0.000	0.000
191	B	373	GLU	-1	-0.809	-0.903	32.094	0.005	0.005	0.000	0.000	0.000	0.000
192	B	374	GLY	0	0.040	0.000	36.342	-0.002	-0.002	0.000	0.000	0.000	0.000
193	B	375	CYS	0	-0.144	-0.103	38.116	0.001	0.001	0.000	0.000	0.000	0.000
194	B	376	HIS	0	0.028	0.010	37.629	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	377	ALA	0	0.007	0.021	42.540	0.001	0.001	0.000	0.000	0.000	0.000
196	B	378	PRO	0	-0.036	-0.023	45.011	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	379	HIS	0	-0.056	-0.051	47.326	0.001	0.001	0.000	0.000	0.000	0.000
198	B	380	LEU	0	-0.059	-0.037	45.811	0.001	0.001	0.000	0.000	0.000	0.000
199	B	381	VAL	0	0.028	0.038	41.597	0.001	0.001	0.000	0.000	0.000	0.000
200	B	382	GLY	0	0.144	0.108	40.640	0.001	0.001	0.000	0.000	0.000	0.000
201	B	384	LEU	0	0.015	0.026	39.039	0.001	0.001	0.000	0.000	0.000	0.000
202	B	385	SER	0	0.029	0.009	38.327	0.001	0.001	0.000	0.000	0.000	0.000
203	B	386	PHE	0	-0.014	-0.016	39.102	-0.002	-0.002	0.000	0.000	0.000	0.000
204	B	387	VAL	0	0.026	0.031	38.990	0.001	0.001	0.000	0.000	0.000	0.000
205	B	388	SER	0	0.080	0.055	41.642	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	389	GLN	0	-0.012	-0.002	44.677	0.001	0.001	0.000	0.000	0.000	0.000
207	B	390	GLU	-1	-0.896	-0.954	46.156	0.021	0.021	0.000	0.000	0.000	0.000
208	B	391	GLY	0	-0.075	-0.045	45.762	0.001	0.001	0.000	0.000	0.000	0.000
209	B	392	THR	0	-0.007	0.005	46.064	0.003	0.003	0.000	0.000	0.000	0.000
210	B	393	ILE	0	0.015	0.012	40.247	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	394	ASN	0	-0.016	-0.028	43.594	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	395	PHE	0	-0.024	0.000	40.563	-0.001	-0.001	0.000	0.000	0.000	0.000
213	B	396	LEU	0	0.028	-0.010	44.336	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	397	GLU	-1	-0.814	-0.918	44.891	0.004	0.004	0.000	0.000	0.000	0.000
215	B	398	ILE	0	-0.041	-0.006	42.697	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	399	ILE	0	0.016	0.012	45.844	-0.001	-0.001	0.000	0.000	0.000	0.000
217	B	400	ASP	-1	-0.936	-0.999	48.360	-0.012	-0.012	0.000	0.000	0.000	0.000
218	B	401	ASN	0	0.008	0.006	49.133	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	402	ALA	0	0.012	0.004	49.173	0.000	0.000	0.000	0.000	0.000	0.000
220	B	403	THR	0	-0.065	-0.050	50.994	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	404	ASP	-1	-0.915	-0.964	53.201	-0.015	-0.015	0.000	0.000	0.000	0.000
222	B	405	VAL	0	-0.071	-0.018	49.422	0.000	0.000	0.000	0.000	0.000	0.000
223	B	406	HIS	0	0.009	0.011	49.080	0.000	0.000	0.000	0.000	0.000	0.000
224	B	407	VAL	0	0.047	0.042	51.098	0.001	0.001	0.000	0.000	0.000	0.000
225	B	408	PHE	0	-0.023	-0.003	51.775	-0.001	-0.001	0.000	0.000	0.000	0.000
226	B	409	LYS	1	0.876	0.932	49.048	0.006	0.006	0.000	0.000	0.000	0.000
227	B	410	MET	0	-0.011	0.011	53.205	0.000	0.000	0.000	0.000	0.000	0.000
228	B	411	CYS	0	0.033	0.011	50.575	0.001	0.001	0.000	0.000	0.000	0.000
229	B	412	GLU	-1	-0.841	-0.938	52.661	0.005	0.005	0.000	0.000	0.000	0.000
230	B	413	LYS	1	0.932	0.946	53.780	-0.012	-0.012	0.000	0.000	0.000	0.000
231	B	414	PRO	0	0.015	0.014	48.852	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	415	SER	0	0.019	-0.004	48.049	0.000	0.000	0.000	0.000	0.000	0.000
233	B	416	LEU	0	-0.025	-0.008	44.689	0.001	0.001	0.000	0.000	0.000	0.000
234	B	417	THR	0	-0.017	-0.012	47.216	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	418	LEU	0	0.017	0.037	42.448	0.000	0.000	0.000	0.000	0.000	0.000
236	B	419	SER	0	0.025	-0.006	46.384	0.001	0.001	0.000	0.000	0.000	0.000
237	B	420	LEU	0	0.044	0.025	46.447	0.001	0.001	0.000	0.000	0.000	0.000
238	B	421	ALA	0	-0.024	-0.002	49.275	0.000	0.000	0.000	0.000	0.000	0.000
239	B	422	ASP	-1	-0.942	-0.967	52.082	0.036	0.036	0.000	0.000	0.000	0.000
240	B	423	SER	0	-0.059	-0.042	46.976	0.003	0.003	0.000	0.000	0.000	0.000
241	B	424	LEU	0	-0.032	-0.013	46.561	0.002	0.002	0.000	0.000	0.000	0.000
242	B	425	ILE	0	0.021	-0.007	41.384	0.003	0.003	0.000	0.000	0.000	0.000
243	B	426	THR	0	-0.041	-0.049	39.351	-0.003	-0.003	0.000	0.000	0.000	0.000
244	B	427	THR	0	-0.007	0.007	34.643	0.001	0.001	0.000	0.000	0.000	0.000
245	B	428	PHE	0	-0.025	-0.010	36.389	0.002	0.002	0.000	0.000	0.000	0.000
246	B	429	ASP	-1	-0.779	-0.875	30.264	0.065	0.065	0.000	0.000	0.000	0.000
247	B	430	PHE	0	0.000	0.000	33.160	-0.001	-0.001	0.000	0.000	0.000	0.000
248	B	431	LEU	0	-0.005	0.007	32.347	0.008	0.008	0.000	0.000	0.000	0.000
249	B	432	SER	0	-0.034	-0.001	32.848	0.003	0.003	0.000	0.000	0.000	0.000
250	B	433	PRO	0	-0.039	-0.027	34.805	-0.002	-0.002	0.000	0.000	0.000	0.000
251	B	434	THR	0	-0.004	-0.028	37.034	-0.003	-0.003	0.000	0.000	0.000	0.000
252	B	435	THR	0	0.072	0.056	37.492	0.001	0.001	0.000	0.000	0.000	0.000
253	B	436	VAL	0	-0.006	-0.004	36.848	0.000	0.000	0.000	0.000	0.000	0.000
254	B	437	VAL	0	0.038	0.022	33.647	0.003	0.003	0.000	0.000	0.000	0.000
255	B	438	CYS	0	-0.044	-0.022	36.796	-0.004	-0.004	0.000	0.000	0.000	0.000
256	B	439	GLY	0	0.032	0.027	38.248	0.005	0.005	0.000	0.000	0.000	0.000
257	B	440	PHE	0	0.066	0.027	39.020	-0.005	-0.005	0.000	0.000	0.000	0.000
258	B	441	LYS	1	0.953	0.972	41.713	-0.037	-0.037	0.000	0.000	0.000	0.000
259	B	442	ASN	0	-0.017	-0.019	43.953	0.003	0.003	0.000	0.000	0.000	0.000
260	B	443	GLY	0	0.058	0.046	40.645	0.001	0.001	0.000	0.000	0.000	0.000
261	B	444	PHE	0	-0.013	-0.001	40.295	0.006	0.006	0.000	0.000	0.000	0.000
262	B	445	VAL	0	-0.020	-0.012	36.487	0.000	0.000	0.000	0.000	0.000	0.000
263	B	446	ALA	0	-0.016	-0.010	39.580	0.000	0.000	0.000	0.000	0.000	0.000
264	B	447	GLU	-1	-0.952	-0.971	37.649	0.072	0.072	0.000	0.000	0.000	0.000
265	B	448	PHE	0	0.018	-0.010	40.209	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	449	ASP	-1	-0.785	-0.886	41.167	0.043	0.043	0.000	0.000	0.000	0.000
267	B	450	LEU	0	-0.071	-0.028	39.875	-0.003	-0.003	0.000	0.000	0.000	0.000
268	B	451	THR	0	-0.136	-0.086	44.174	-0.003	-0.003	0.000	0.000	0.000	0.000
269	B	452	ASP	-1	-0.999	-0.996	46.355	0.033	0.033	0.000	0.000	0.000	0.000
270	B	453	PRO	0	0.049	0.023	46.968	0.002	0.002	0.000	0.000	0.000	0.000
271	B	454	GLU	-1	-0.953	-0.955	47.991	0.029	0.029	0.000	0.000	0.000	0.000
272	B	455	VAL	0	-0.040	-0.050	49.287	0.002	0.002	0.000	0.000	0.000	0.000
273	B	456	PRO	0	-0.070	-0.010	44.700	0.001	0.001	0.000	0.000	0.000	0.000
274	B	457	SER	0	0.027	0.001	42.224	0.000	0.000	0.000	0.000	0.000	0.000
275	B	458	PHE	0	-0.034	-0.015	37.367	0.003	0.003	0.000	0.000	0.000	0.000
276	B	459	TYR	0	0.036	-0.004	43.032	-0.002	-0.002	0.000	0.000	0.000	0.000
277	B	460	ASP	-1	-0.890	-0.921	40.809	0.078	0.078	0.000	0.000	0.000	0.000
278	B	461	GLN	0	-0.032	-0.021	41.675	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	462	VAL	0	-0.072	-0.043	35.447	0.006	0.006	0.000	0.000	0.000	0.000
280	B	463	HIS	0	-0.085	-0.077	33.741	0.009	0.009	0.000	0.000	0.000	0.000
281	B	464	ASP	-1	-0.947	-0.984	38.934	0.073	0.073	0.000	0.000	0.000	0.000
282	B	465	SER	0	0.011	-0.008	40.720	-0.004	-0.004	0.000	0.000	0.000	0.000
283	B	466	TYR	0	-0.008	-0.002	39.511	0.003	0.003	0.000	0.000	0.000	0.000
284	B	467	ILE	0	-0.020	0.009	35.838	0.004	0.004	0.000	0.000	0.000	0.000
285	B	468	LEU	0	-0.060	-0.015	34.710	-0.004	-0.004	0.000	0.000	0.000	0.000
286	B	469	SER	0	0.022	0.012	31.694	-0.002	-0.002	0.000	0.000	0.000	0.000
287	B	470	VAL	0	-0.016	-0.004	32.026	0.008	0.008	0.000	0.000	0.000	0.000
288	B	471	SER	0	-0.039	-0.013	27.386	-0.005	-0.005	0.000	0.000	0.000	0.000
289	B	472	THR	0	0.025	-0.024	28.738	0.015	0.015	0.000	0.000	0.000	0.000
290	B	473	ALA	0	-0.053	-0.031	24.117	-0.002	-0.002	0.000	0.000	0.000	0.000
291	B	474	TYR	0	-0.016	0.005	24.813	0.012	0.012	0.000	0.000	0.000	0.000
292	B	475	SER	0	0.000	-0.023	21.766	0.001	0.001	0.000	0.000	0.000	0.000
293	B	476	ASP	-1	-0.870	-0.928	23.012	0.072	0.072	0.000	0.000	0.000	0.000
294	B	477	PHE	0	-0.089	-0.057	20.943	0.006	0.006	0.000	0.000	0.000	0.000
295	B	478	GLU	-1	-0.895	-0.956	21.043	0.273	0.273	0.000	0.000	0.000	0.000
296	B	479	ASP	-1	-0.865	-0.921	24.965	0.123	0.123	0.000	0.000	0.000	0.000
297	B	480	THR	0	-0.034	-0.016	27.036	0.013	0.013	0.000	0.000	0.000	0.000
298	B	481	VAL	0	0.017	0.009	26.058	0.000	0.000	0.000	0.000	0.000	0.000
299	B	482	VAL	0	0.017	0.012	28.513	-0.006	-0.006	0.000	0.000	0.000	0.000
300	B	483	SER	0	-0.054	-0.013	27.047	0.006	0.006	0.000	0.000	0.000	0.000
301	B	484	THR	0	0.063	0.025	29.129	-0.014	-0.014	0.000	0.000	0.000	0.000
302	B	485	VAL	0	-0.009	0.005	30.413	0.012	0.012	0.000	0.000	0.000	0.000
303	B	486	ALA	0	-0.011	0.017	32.402	-0.008	-0.008	0.000	0.000	0.000	0.000
304	B	487	VAL	0	0.023	0.024	35.581	0.004	0.004	0.000	0.000	0.000	0.000
305	B	488	ASP	-1	-0.772	-0.881	36.563	0.096	0.096	0.000	0.000	0.000	0.000
306	B	489	GLY	0	-0.038	-0.036	34.539	0.003	0.003	0.000	0.000	0.000	0.000
307	B	490	TYR	0	-0.061	-0.016	32.389	0.010	0.010	0.000	0.000	0.000	0.000
308	B	491	PHE	0	0.028	0.000	24.701	-0.003	-0.003	0.000	0.000	0.000	0.000
309	B	492	TYR	0	-0.005	-0.013	28.834	0.015	0.015	0.000	0.000	0.000	0.000
310	B	493	ILE	0	0.007	0.004	24.073	-0.003	-0.003	0.000	0.000	0.000	0.000
311	B	494	PHE	0	0.023	-0.004	28.457	0.007	0.007	0.000	0.000	0.000	0.000
312	B	495	ASN	0	0.040	0.007	30.154	-0.010	-0.010	0.000	0.000	0.000	0.000
313	B	496	PRO	0	0.065	0.023	31.681	-0.001	-0.001	0.000	0.000	0.000	0.000
314	B	497	LYS	1	0.857	0.938	32.621	-0.118	-0.118	0.000	0.000	0.000	0.000
315	B	498	ASP	-1	-0.825	-0.888	35.409	0.107	0.107	0.000	0.000	0.000	0.000
316	B	499	ILE	0	0.047	0.047	34.969	0.010	0.010	0.000	0.000	0.000	0.000
317	B	500	ALA	0	-0.015	-0.006	35.141	0.008	0.008	0.000	0.000	0.000	0.000
318	B	501	THR	0	-0.062	-0.053	33.925	0.004	0.004	0.000	0.000	0.000	0.000
319	B	502	THR	0	-0.064	-0.046	30.689	0.012	0.012	0.000	0.000	0.000	0.000
320	B	503	LYS	1	0.856	0.964	30.284	-0.104	-0.104	0.000	0.000	0.000	0.000
321	B	504	THR	0	-0.015	-0.004	25.754	0.013	0.013	0.000	0.000	0.000	0.000
322	B	505	THR	0	-0.041	-0.021	28.810	-0.011	-0.011	0.000	0.000	0.000	0.000
323	B	506	VAL	0	-0.016	0.001	23.612	0.018	0.018	0.000	0.000	0.000	0.000
324	B	507	SER	0	-0.074	-0.048	25.098	0.013	0.013	0.000	0.000	0.000	0.000
325	B	508	ARG	1	0.946	0.987	27.412	-0.113	-0.113	0.000	0.000	0.000	0.000
326	B	509	PHE	0	-0.033	-0.015	26.824	0.003	0.003	0.000	0.000	0.000	0.000
327	B	510	ARG	1	0.859	0.911	28.792	-0.107	-0.107	0.000	0.000	0.000	0.000
328	B	511	GLY	0	0.025	0.007	34.272	-0.006	-0.006	0.000	0.000	0.000	0.000
329	B	512	SER	0	0.001	0.008	33.572	-0.006	-0.006	0.000	0.000	0.000	0.000
330	B	513	ASN	0	0.034	0.019	35.650	0.004	0.004	0.000	0.000	0.000	0.000
331	B	514	LEU	0	0.010	-0.003	33.153	-0.002	-0.002	0.000	0.000	0.000	0.000
332	B	515	VAL	0	-0.012	0.003	29.409	0.002	0.002	0.000	0.000	0.000	0.000
333	B	516	PRO	0	0.028	0.029	28.764	0.004	0.004	0.000	0.000	0.000	0.000
334	B	517	VAL	0	-0.047	-0.032	26.675	0.010	0.010	0.000	0.000	0.000	0.000
335	B	518	VAL	0	0.062	0.032	24.057	-0.007	-0.007	0.000	0.000	0.000	0.000
336	B	519	TYR	0	-0.001	0.022	21.664	0.033	0.033	0.000	0.000	0.000	0.000
337	B	520	CYS	0	-0.015	0.004	17.809	-0.020	-0.020	0.000	0.000	0.000	0.000
338	B	521	PRO	0	0.048	0.029	19.075	0.033	0.033	0.000	0.000	0.000	0.000
339	B	522	GLN	0	0.041	0.016	15.853	0.015	0.015	0.000	0.000	0.000	0.000
340	B	523	ILE	0	-0.036	-0.018	12.759	0.036	0.036	0.000	0.000	0.000	0.000
341	B	524	TYR	0	0.029	0.026	15.323	0.066	0.066	0.000	0.000	0.000	0.000
342	B	525	SER	0	-0.040	-0.038	16.638	0.032	0.032	0.000	0.000	0.000	0.000
343	B	526	TYR	0	0.016	0.006	18.985	-0.016	-0.016	0.000	0.000	0.000	0.000
344	B	527	ILE	0	-0.068	-0.046	18.482	0.027	0.027	0.000	0.000	0.000	0.000
345	B	528	TYR	0	0.052	0.023	21.560	-0.011	-0.011	0.000	0.000	0.000	0.000
346	B	529	SER	0	0.029	-0.001	23.713	0.004	0.004	0.000	0.000	0.000	0.000
347	B	530	ASP	-1	-0.877	-0.950	26.166	0.107	0.107	0.000	0.000	0.000	0.000
348	B	531	GLY	0	-0.007	-0.011	27.993	-0.007	-0.007	0.000	0.000	0.000	0.000
349	B	532	ALA	0	0.002	0.015	29.995	-0.007	-0.007	0.000	0.000	0.000	0.000
350	B	533	SER	0	0.080	0.036	27.790	0.000	0.000	0.000	0.000	0.000	0.000
351	B	534	SER	0	-0.043	-0.060	23.137	0.001	0.001	0.000	0.000	0.000	0.000
352	B	535	LEU	0	0.052	0.066	20.865	0.010	0.010	0.000	0.000	0.000	0.000
353	B	536	ARG	1	0.900	0.948	19.590	-0.156	-0.156	0.000	0.000	0.000	0.000
354	B	537	ALA	0	0.047	0.032	16.632	-0.019	-0.019	0.000	0.000	0.000	0.000
355	B	538	VAL	0	-0.061	-0.025	18.166	0.043	0.043	0.000	0.000	0.000	0.000
356	B	539	PRO	0	0.008	0.010	15.640	-0.032	-0.032	0.000	0.000	0.000	0.000
357	B	540	SER	0	0.059	0.030	18.312	0.004	0.004	0.000	0.000	0.000	0.000
358	B	541	ARG	1	0.898	0.971	17.665	-0.382	-0.382	0.000	0.000	0.000	0.000
359	B	542	ALA	0	-0.059	-0.038	17.177	0.025	0.025	0.000	0.000	0.000	0.000
360	B	543	ALA	0	0.065	0.038	18.794	0.023	0.023	0.000	0.000	0.000	0.000
361	B	544	PHE	0	0.020	0.006	15.746	0.004	0.004	0.000	0.000	0.000	0.000
362	B	545	ALA	0	-0.073	-0.030	14.619	0.026	0.026	0.000	0.000	0.000	0.000
363	B	546	VAL	0	0.049	0.035	16.474	0.002	0.002	0.000	0.000	0.000	0.000
364	B	547	HIS	0	-0.120	-0.073	12.165	0.159	0.159	0.000	0.000	0.000	0.000
365	B	548	PRO	0	0.017	0.000	16.255	-0.039	-0.039	0.000	0.000	0.000	0.000
366	B	549	LEU	0	-0.032	-0.025	15.037	0.028	0.028	0.000	0.000	0.000	0.000
367	B	550	VAL	0	0.029	0.010	17.340	-0.028	-0.028	0.000	0.000	0.000	0.000
368	B	551	SER	0	-0.045	-0.068	20.156	0.025	0.025	0.000	0.000	0.000	0.000
369	B	552	ARG	1	0.843	0.972	23.386	0.015	0.015	0.000	0.000	0.000	0.000
370	B	553	GLU	-1	-0.899	-0.940	26.070	-0.003	-0.003	0.000	0.000	0.000	0.000
371	B	554	THR	0	0.004	0.007	29.580	0.005	0.005	0.000	0.000	0.000	0.000
372	B	555	THR	0	-0.025	-0.020	29.818	0.000	0.000	0.000	0.000	0.000	0.000
373	B	556	ILE	0	-0.003	-0.006	25.144	-0.006	-0.006	0.000	0.000	0.000	0.000
374	B	557	THR	0	-0.004	0.006	29.256	0.005	0.005	0.000	0.000	0.000	0.000
375	B	558	ALA	0	0.005	0.006	29.615	0.003	0.003	0.000	0.000	0.000	0.000
376	B	559	ILE	0	-0.025	-0.027	23.188	-0.004	-0.004	0.000	0.000	0.000	0.000
377	B	560	GLY	0	0.033	0.042	25.088	0.004	0.004	0.000	0.000	0.000	0.000
378	B	561	VAL	0	-0.034	-0.029	20.635	-0.005	-0.005	0.000	0.000	0.000	0.000
379	B	562	SER	0	0.044	0.023	21.312	-0.009	-0.009	0.000	0.000	0.000	0.000
380	B	563	ARG	1	0.853	0.914	21.210	0.010	0.010	0.000	0.000	0.000	0.000
381	B	564	LEU	0	-0.056	-0.030	21.166	0.001	0.001	0.000	0.000	0.000	0.000
382	B	565	HIS	0	0.044	0.017	17.480	-0.025	-0.025	0.000	0.000	0.000	0.000
383	B	566	PRO	0	-0.034	-0.010	13.424	0.025	0.025	0.000	0.000	0.000	0.000
384	B	567	MET	0	-0.073	-0.018	16.139	0.007	0.007	0.000	0.000	0.000	0.000
385	B	568	VAL	0	-0.048	-0.031	17.818	0.022	0.022	0.000	0.000	0.000	0.000
386	B	569	LEU	0	0.012	0.013	20.195	-0.015	-0.015	0.000	0.000	0.000	0.000
387	B	570	ALA	0	-0.003	-0.022	23.490	0.018	0.018	0.000	0.000	0.000	0.000
388	B	571	GLY	0	0.041	0.025	25.208	-0.011	-0.011	0.000	0.000	0.000	0.000
389	B	572	SER	0	-0.050	-0.007	28.611	0.010	0.010	0.000	0.000	0.000	0.000
390	B	573	ALA	0	0.051	0.015	30.164	-0.004	-0.004	0.000	0.000	0.000	0.000
391	B	574	ASP	-1	-0.843	-0.897	31.127	-0.016	-0.016	0.000	0.000	0.000	0.000
392	B	575	GLY	0	0.040	0.030	33.504	-0.005	-0.005	0.000	0.000	0.000	0.000
393	B	576	SER	0	-0.104	-0.104	28.887	-0.007	-0.007	0.000	0.000	0.000	0.000
394	B	577	LEU	0	0.023	0.022	26.181	0.008	0.008	0.000	0.000	0.000	0.000
395	B	578	ILE	0	-0.062	-0.026	21.486	-0.013	-0.013	0.000	0.000	0.000	0.000
396	B	579	ILE	0	0.025	0.014	19.361	0.009	0.009	0.000	0.000	0.000	0.000
397	B	580	THR	0	-0.044	-0.094	16.421	0.004	0.004	0.000	0.000	0.000	0.000
398	B	581	ASN	0	0.012	0.007	11.840	0.097	0.097	0.000	0.000	0.000	0.000
399	B	582	ALA	0	-0.021	-0.005	12.805	0.030	0.030	0.000	0.000	0.000	0.000
400	B	583	ALA	0	0.068	0.014	8.751	0.054	0.054	0.000	0.000	0.000	0.000
401	B	584	ARG	1	0.953	0.997	9.029	-0.362	-0.362	0.000	0.000	0.000	0.000
402	B	585	ARG	1	0.750	0.858	7.364	-1.076	-1.076	0.000	0.000	0.000	0.000
403	B	586	LEU	0	0.068	0.016	8.601	0.324	0.324	0.000	0.000	0.000	0.000
404	B	587	LEU	0	0.062	0.041	7.101	0.038	0.038	0.000	0.000	0.000	0.000
405	B	588	HIS	0	0.040	0.018	3.740	0.945	1.259	0.003	-0.107	-0.210	0.001
406	B	589	GLY	0	-0.036	-0.021	3.774	0.953	1.359	0.011	-0.141	-0.276	-0.001
407	B	590	ILE	0	0.046	0.031	4.868	0.975	0.975	0.000	0.000	0.000	0.000
408	B	591	LYS	1	0.844	0.932	3.936	-5.977	-5.865	-0.001	-0.027	-0.084	0.000
409	B	592	ASN	0	0.066	0.048	8.547	-0.219	-0.219	0.000	0.000	0.000	0.000
410	B	593	SER	0	0.043	0.001	10.817	0.006	0.006	0.000	0.000	0.000	0.000
411	B	594	SER	0	-0.030	-0.007	10.442	-0.066	-0.066	0.000	0.000	0.000	0.000
412	B	595	ALA	0	0.031	0.033	11.379	-0.011	-0.011	0.000	0.000	0.000	0.000
413	B	596	THR	0	-0.054	-0.040	9.017	-0.044	-0.044	0.000	0.000	0.000	0.000
414	B	597	GLN	0	0.056	0.033	9.841	0.049	0.049	0.000	0.000	0.000	0.000
415	B	598	LYS	1	0.860	0.923	13.319	0.001	0.001	0.000	0.000	0.000	0.000
416	B	599	SER	0	-0.024	0.003	15.485	-0.042	-0.042	0.000	0.000	0.000	0.000
417	B	600	LEU	0	0.047	0.051	18.119	0.019	0.019	0.000	0.000	0.000	0.000
418	B	601	ARG	1	0.912	0.994	21.211	0.079	0.079	0.000	0.000	0.000	0.000
419	B	602	LEU	0	-0.041	-0.014	22.840	-0.011	-0.011	0.000	0.000	0.000	0.000
420	B	603	TRP	0	0.039	0.038	26.358	0.002	0.002	0.000	0.000	0.000	0.000
421	B	604	LYS	1	0.835	0.916	29.664	0.042	0.042	0.000	0.000	0.000	0.000
422	B	605	TRP	0	0.022	0.025	32.199	-0.002	-0.002	0.000	0.000	0.000	0.000
423	B	606	ASP	-1	-0.812	-0.926	35.654	-0.031	-0.031	0.000	0.000	0.000	0.000
424	B	607	TYR	0	-0.053	-0.072	38.478	-0.001	-0.001	0.000	0.000	0.000	0.000
425	B	608	SER	0	-0.065	-0.051	42.095	-0.001	-0.001	0.000	0.000	0.000	0.000
426	B	609	ILE	0	-0.071	-0.031	43.986	-0.001	-0.001	0.000	0.000	0.000	0.000
427	B	610	LYN	0	0.003	-0.015	46.532	-0.001	-0.001	0.000	0.000	0.000	0.000
428	B	611	ASP	-1	-0.870	-0.902	47.602	-0.027	-0.027	0.000	0.000	0.000	0.000
429	B	612	ASP	-1	-0.876	-0.890	48.048	-0.015	-0.015	0.000	0.000	0.000	0.000
430	B	613	LYS	1	0.851	0.937	44.836	0.031	0.031	0.000	0.000	0.000	0.000
431	B	614	TYR	-1	-0.913	-0.955	40.898	-0.017	-0.017	0.000	0.000	0.000	0.000
432	B	615	ARG	1	0.843	0.906	38.034	0.033	0.033	0.000	0.000	0.000	0.000
433	B	616	ILE	0	-0.013	-0.013	33.990	0.001	0.001	0.000	0.000	0.000	0.000
434	B	617	ASP	-1	-0.851	-0.941	32.852	-0.079	-0.079	0.000	0.000	0.000	0.000
435	B	618	SER	0	-0.060	-0.074	31.024	0.000	0.000	0.000	0.000	0.000	0.000
436	B	619	SER	0	-0.049	-0.006	29.334	-0.013	-0.013	0.000	0.000	0.000	0.000
437	B	620	TYR	0	0.002	-0.005	20.257	-0.004	-0.004	0.000	0.000	0.000	0.000
438	B	621	GLU	-1	-0.859	-0.948	24.869	-0.071	-0.071	0.000	0.000	0.000	0.000
439	B	622	VAL	0	-0.018	-0.001	18.553	0.007	0.007	0.000	0.000	0.000	0.000
440	B	623	TYR	0	0.008	-0.010	20.877	0.014	0.014	0.000	0.000	0.000	0.000
441	B	624	PRO	0	-0.012	-0.011	18.609	0.010	0.010	0.000	0.000	0.000	0.000
442	B	638	HIS	0	-0.043	-0.053	41.064	0.001	0.001	0.000	0.000	0.000	0.000
443	B	639	GLY	0	0.049	0.042	42.149	-0.002	-0.002	0.000	0.000	0.000	0.000
444	B	640	ILE	0	0.058	0.022	36.550	-0.002	-0.002	0.000	0.000	0.000	0.000
445	B	641	ASN	0	-0.078	-0.027	35.254	0.002	0.002	0.000	0.000	0.000	0.000
446	B	642	ILE	0	0.012	-0.005	30.606	-0.006	-0.006	0.000	0.000	0.000	0.000
447	B	643	THR	0	0.005	0.020	33.916	0.005	0.005	0.000	0.000	0.000	0.000
448	B	644	CYS	0	0.008	0.001	32.110	-0.004	-0.004	0.000	0.000	0.000	0.000
449	B	645	THR	0	0.021	-0.010	27.467	-0.008	-0.008	0.000	0.000	0.000	0.000
450	B	646	LYS	1	0.862	0.926	28.120	-0.006	-0.006	0.000	0.000	0.000	0.000
451	B	647	TRP	0	-0.021	-0.001	21.679	-0.016	-0.016	0.000	0.000	0.000	0.000
452	B	648	ASN	0	0.055	0.055	27.109	0.002	0.002	0.000	0.000	0.000	0.000
453	B	649	GLU	-1	-0.860	-0.941	25.645	-0.002	-0.002	0.000	0.000	0.000	0.000
454	B	650	THR	0	-0.033	-0.032	27.112	0.003	0.003	0.000	0.000	0.000	0.000
455	B	651	SER	0	-0.014	-0.061	25.050	-0.009	-0.009	0.000	0.000	0.000	0.000
456	B	652	ALA	0	0.006	0.019	26.944	-0.011	-0.011	0.000	0.000	0.000	0.000
457	B	653	GLY	0	0.033	0.008	28.932	-0.010	-0.010	0.000	0.000	0.000	0.000
458	B	654	GLY	0	0.049	0.032	25.093	0.002	0.002	0.000	0.000	0.000	0.000
459	B	655	LYS	1	0.778	0.893	21.976	0.194	0.194	0.000	0.000	0.000	0.000
460	B	656	CYS	0	-0.041	-0.005	25.325	-0.004	-0.004	0.000	0.000	0.000	0.000
461	B	657	TYR	0	-0.051	-0.039	26.464	0.008	0.008	0.000	0.000	0.000	0.000
462	B	658	ALA	0	0.023	0.016	28.768	-0.004	-0.004	0.000	0.000	0.000	0.000
463	B	659	PHE	0	-0.004	-0.029	30.343	0.005	0.005	0.000	0.000	0.000	0.000
464	B	660	SER	0	0.063	0.041	32.420	-0.005	-0.005	0.000	0.000	0.000	0.000
465	B	661	ASN	0	0.012	0.024	34.840	0.004	0.004	0.000	0.000	0.000	0.000
466	B	662	SER	0	0.060	0.013	37.029	0.000	0.000	0.000	0.000	0.000	0.000
467	B	663	ALA	0	-0.023	-0.008	40.105	0.001	0.001	0.000	0.000	0.000	0.000
468	B	664	GLY	0	0.055	0.036	40.910	0.000	0.000	0.000	0.000	0.000	0.000
469	B	665	LEU	0	-0.063	-0.018	39.351	-0.003	-0.003	0.000	0.000	0.000	0.000
470	B	666	LEU	0	0.001	0.014	35.731	0.000	0.000	0.000	0.000	0.000	0.000
471	B	667	THR	0	-0.058	-0.021	33.343	-0.006	-0.006	0.000	0.000	0.000	0.000
472	B	668	LEU	0	0.015	-0.015	32.697	0.003	0.003	0.000	0.000	0.000	0.000
473	B	669	GLU	-1	-0.857	-0.914	28.348	-0.107	-0.107	0.000	0.000	0.000	0.000
474	B	670	TYR	0	0.004	0.003	26.722	-0.004	-0.004	0.000	0.000	0.000	0.000
475	B	671	LEU	0	0.004	-0.001	21.275	-0.005	-0.005	0.000	0.000	0.000	0.000
476	B	672	SER	0	-0.075	-0.056	23.883	-0.005	-0.005	0.000	0.000	0.000	0.000
477	B	673	LEU	0	-0.005	0.010	23.469	-0.016	-0.016	0.000	0.000	0.000	0.000
478	B	674	GLU	-1	-0.843	-0.869	25.357	-0.111	-0.111	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(B:165:SER)