FMO DATABASE

FMODB ID: 85KQY

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9663828.770829
FMO2-HF: Nuclear repulsion	9476270.171352
FMO2-HF: Total energy	-187558.599477
FMO2-MP2: Total energy	-188107.772147

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.
-18.632	-13.654	7.291	-5.662	-6.609	0.005

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 : 0.011 / q_NPA : 0.004

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	1.003	1.001	3.876	-0.927	2.058	-0.012	-1.626	-1.347	0.001
4	B	168	ASP	-1	-0.732	-0.848	6.012	1.436	1.436	0.000	0.000	0.000	0.000
5	B	169	LYS	1	0.746	0.848	6.956	-0.659	-0.659	0.000	0.000	0.000	0.000
6	B	170	ILE	0	0.080	0.042	7.415	-0.052	-0.052	0.000	0.000	0.000	0.000
7	B	171	GLU	-1	-0.909	-0.947	9.479	0.169	0.169	0.000	0.000	0.000	0.000
8	B	172	ARG	1	0.848	0.929	11.456	-0.263	-0.263	0.000	0.000	0.000	0.000
9	B	173	ILE	0	0.012	0.012	10.892	-0.036	-0.036	0.000	0.000	0.000	0.000
10	B	174	TYR	0	-0.009	-0.017	11.159	-0.011	-0.011	0.000	0.000	0.000	0.000
11	B	175	GLY	0	0.004	0.013	15.004	-0.024	-0.024	0.000	0.000	0.000	0.000
12	B	176	LEU	0	-0.026	-0.021	15.023	0.010	0.010	0.000	0.000	0.000	0.000
13	B	177	ASN	0	0.063	0.021	16.311	-0.016	-0.016	0.000	0.000	0.000	0.000
14	B	178	LYS	1	0.951	0.961	15.802	-0.052	-0.052	0.000	0.000	0.000	0.000
15	B	179	GLU	-1	-0.861	-0.913	15.960	0.111	0.111	0.000	0.000	0.000	0.000
16	B	180	LYS	1	0.875	0.949	15.635	-0.165	-0.165	0.000	0.000	0.000	0.000
17	B	181	LEU	0	-0.036	-0.031	11.299	0.039	0.039	0.000	0.000	0.000	0.000
18	B	182	LEU	0	-0.002	0.001	11.849	0.055	0.055	0.000	0.000	0.000	0.000
19	B	183	LEU	0	0.018	0.024	13.841	0.027	0.027	0.000	0.000	0.000	0.000
20	B	184	LEU	0	0.036	0.003	10.571	0.040	0.040	0.000	0.000	0.000	0.000
21	B	185	ALA	0	-0.063	-0.020	9.096	0.191	0.191	0.000	0.000	0.000	0.000
22	B	186	LYS	1	0.833	0.907	10.146	-0.065	-0.065	0.000	0.000	0.000	0.000
23	B	187	VAL	0	0.024	0.019	11.487	0.012	0.012	0.000	0.000	0.000	0.000
24	B	188	LYS	1	0.774	0.850	1.950	-15.105	-17.224	5.983	-1.569	-2.296	0.022
25	B	189	GLU	-1	-0.913	-0.946	8.422	0.242	0.242	0.000	0.000	0.000	0.000
26	B	190	GLY	0	-0.011	0.010	9.788	-0.101	-0.101	0.000	0.000	0.000	0.000
27	B	191	PHE	0	0.031	0.000	11.140	-0.095	-0.095	0.000	0.000	0.000	0.000
28	B	192	GLU	-1	-0.878	-0.911	4.291	4.300	4.437	0.000	-0.029	-0.108	0.000
29	B	193	THR	0	-0.019	-0.015	8.820	-0.199	-0.199	0.000	0.000	0.000	0.000
30	B	194	SER	0	-0.034	-0.007	11.627	-0.070	-0.070	0.000	0.000	0.000	0.000
31	B	195	VAL	0	-0.032	-0.013	12.104	0.007	0.007	0.000	0.000	0.000	0.000
32	B	196	PHE	0	0.020	-0.012	13.743	-0.003	-0.003	0.000	0.000	0.000	0.000
33	B	197	ASP	-1	-0.729	-0.839	17.184	0.056	0.056	0.000	0.000	0.000	0.000
34	B	198	PHE	0	-0.015	-0.010	16.777	0.017	0.017	0.000	0.000	0.000	0.000
35	B	199	PRO	0	-0.013	0.000	17.091	-0.020	-0.020	0.000	0.000	0.000	0.000
36	B	200	PHE	0	0.064	0.023	20.165	0.014	0.014	0.000	0.000	0.000	0.000
37	B	201	LYS	1	0.992	0.981	20.964	-0.026	-0.026	0.000	0.000	0.000	0.000
38	B	202	ASN	0	-0.079	-0.032	15.481	-0.029	-0.029	0.000	0.000	0.000	0.000
39	B	203	ILE	0	0.021	0.024	19.015	0.019	0.019	0.000	0.000	0.000	0.000
40	B	204	GLN	0	-0.043	0.010	21.768	-0.010	-0.010	0.000	0.000	0.000	0.000
41	B	205	PRO	0	0.031	0.004	23.176	0.008	0.008	0.000	0.000	0.000	0.000
42	B	206	ASP	-1	-0.934	-0.965	24.294	0.058	0.058	0.000	0.000	0.000	0.000
43	B	207	SER	0	-0.029	-0.013	20.029	0.002	0.002	0.000	0.000	0.000	0.000
44	B	208	PRO	0	-0.003	-0.007	17.243	0.010	0.010	0.000	0.000	0.000	0.000
45	B	209	TYR	0	-0.069	-0.063	12.405	0.006	0.006	0.000	0.000	0.000	0.000
46	B	210	PHE	0	0.013	0.031	16.476	0.028	0.028	0.000	0.000	0.000	0.000
47	B	211	VAL	0	-0.011	-0.013	16.013	0.001	0.001	0.000	0.000	0.000	0.000
48	B	212	CYS	0	0.019	0.020	19.071	0.001	0.001	0.000	0.000	0.000	0.000
49	B	213	LEU	0	-0.023	0.007	18.893	-0.007	-0.007	0.000	0.000	0.000	0.000
50	B	214	ASP	-1	-0.758	-0.887	22.935	0.078	0.078	0.000	0.000	0.000	0.000
51	B	215	PRO	0	0.007	0.021	26.502	0.003	0.003	0.000	0.000	0.000	0.000
52	B	216	PRO	0	0.013	-0.009	28.069	-0.004	-0.004	0.000	0.000	0.000	0.000
53	B	217	CYS	0	-0.050	-0.015	30.466	-0.002	-0.002	0.000	0.000	0.000	0.000
54	B	218	LYS	1	0.875	0.945	29.878	-0.069	-0.069	0.000	0.000	0.000	0.000
55	B	219	LYS	1	0.892	0.922	30.859	-0.058	-0.058	0.000	0.000	0.000	0.000
56	B	220	GLU	-1	-0.905	-0.947	32.885	0.041	0.041	0.000	0.000	0.000	0.000
57	B	221	SER	0	0.004	0.011	36.682	-0.003	-0.003	0.000	0.000	0.000	0.000
58	B	222	ALA	0	0.055	0.036	38.747	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	223	TYR	0	0.013	0.003	40.658	-0.002	-0.002	0.000	0.000	0.000	0.000
60	B	224	ASN	0	-0.015	-0.019	43.433	0.000	0.000	0.000	0.000	0.000	0.000
61	B	225	LYS	1	0.806	0.895	41.176	-0.039	-0.039	0.000	0.000	0.000	0.000
62	B	226	VAL	0	0.037	0.032	42.053	0.000	0.000	0.000	0.000	0.000	0.000
63	B	227	ILE	0	-0.019	-0.018	44.500	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	228	GLY	0	-0.047	-0.008	47.437	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	229	ASP	-1	-0.838	-0.913	49.652	0.019	0.019	0.000	0.000	0.000	0.000
66	B	230	LYS	1	0.770	0.854	53.009	-0.020	-0.020	0.000	0.000	0.000	0.000
67	B	231	ASN	0	0.029	0.024	48.866	-0.002	-0.002	0.000	0.000	0.000	0.000
68	B	232	ARG	1	0.816	0.888	49.193	-0.023	-0.023	0.000	0.000	0.000	0.000
69	B	233	THR	0	0.022	0.021	49.164	0.000	0.000	0.000	0.000	0.000	0.000
70	B	234	VAL	0	-0.064	-0.037	51.566	-0.001	-0.001	0.000	0.000	0.000	0.000
71	B	235	TYR	0	-0.008	0.007	53.947	0.000	0.000	0.000	0.000	0.000	0.000
72	B	236	HIS	0	-0.020	-0.011	54.674	0.001	0.001	0.000	0.000	0.000	0.000
73	B	237	GLU	-1	-0.851	-0.913	56.602	0.011	0.011	0.000	0.000	0.000	0.000
74	B	238	ILE	0	0.006	0.013	55.905	0.000	0.000	0.000	0.000	0.000	0.000
75	B	239	ASN	0	-0.015	-0.024	57.537	0.000	0.000	0.000	0.000	0.000	0.000
76	B	240	LYS	1	0.828	0.891	55.178	-0.011	-0.011	0.000	0.000	0.000	0.000
77	B	241	THR	0	-0.019	-0.019	57.827	0.000	0.000	0.000	0.000	0.000	0.000
78	B	242	GLU	-1	-0.858	-0.933	59.742	0.011	0.011	0.000	0.000	0.000	0.000
79	B	243	PHE	0	0.005	0.000	50.358	0.000	0.000	0.000	0.000	0.000	0.000
80	B	244	GLU	-1	-0.783	-0.875	55.445	0.011	0.011	0.000	0.000	0.000	0.000
81	B	245	ASN	0	-0.162	-0.082	56.988	-0.001	-0.001	0.000	0.000	0.000	0.000
82	B	246	MET	0	-0.047	-0.020	55.784	0.000	0.000	0.000	0.000	0.000	0.000
83	B	247	ILE	0	-0.020	-0.005	50.264	0.001	0.001	0.000	0.000	0.000	0.000
84	B	248	LYS	1	0.942	0.970	53.611	-0.010	-0.010	0.000	0.000	0.000	0.000
85	B	249	LEU	0	0.020	0.007	48.625	0.000	0.000	0.000	0.000	0.000	0.000
86	B	250	ARG	0	0.011	-0.001	48.509	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	251	THR	0	-0.080	-0.045	52.773	0.000	0.000	0.000	0.000	0.000	0.000
88	B	252	LYN	0	-0.037	-0.008	51.923	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	253	ARG	1	0.829	0.881	50.344	-0.004	-0.004	0.000	0.000	0.000	0.000
90	B	254	LEU	0	0.029	0.037	44.432	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	255	LYS	1	0.907	0.949	47.121	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	256	LEU	0	-0.020	-0.013	41.097	0.000	0.000	0.000	0.000	0.000	0.000
93	B	257	LEU	0	-0.006	0.006	41.133	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	258	ILE	0	0.008	-0.004	37.357	0.000	0.000	0.000	0.000	0.000	0.000
95	B	259	GLY	0	-0.001	-0.001	37.187	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	260	GLU	-1	-0.977	-0.992	37.946	-0.012	-0.012	0.000	0.000	0.000	0.000
97	B	261	VAL	0	-0.063	-0.029	41.360	0.000	0.000	0.000	0.000	0.000	0.000
98	B	262	ASP	-1	-0.794	-0.886	43.242	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	263	ALA	0	-0.044	-0.025	45.003	0.000	0.000	0.000	0.000	0.000	0.000
100	B	264	GLU	-1	-0.850	-0.908	46.923	0.003	0.003	0.000	0.000	0.000	0.000
101	B	265	VAL	0	-0.040	-0.010	44.465	0.000	0.000	0.000	0.000	0.000	0.000
102	B	266	SER	0	-0.001	-0.012	47.737	0.000	0.000	0.000	0.000	0.000	0.000
103	B	267	THR	-1	-0.873	-0.921	47.238	0.012	0.012	0.000	0.000	0.000	0.000
104	B	268	GLY	0	-0.057	-0.025	46.860	0.000	0.000	0.000	0.000	0.000	0.000
105	B	269	ASP	-1	-0.839	-0.897	47.051	0.008	0.008	0.000	0.000	0.000	0.000
106	B	270	LYS	1	0.756	0.853	42.257	-0.013	-0.013	0.000	0.000	0.000	0.000
107	B	271	ILE	0	-0.004	0.006	41.247	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	272	GLU	-1	-0.802	-0.907	39.493	0.014	0.014	0.000	0.000	0.000	0.000
109	B	273	PHE	0	0.034	0.003	33.371	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	274	PRO	0	-0.060	-0.035	37.177	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	275	VAL	0	-0.045	-0.020	38.888	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	276	LEU	0	0.002	0.026	37.621	-0.001	-0.001	0.000	0.000	0.000	0.000
113	B	277	ALA	0	0.067	0.010	37.957	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	278	ASN	0	-0.049	-0.014	34.169	0.002	0.002	0.000	0.000	0.000	0.000
115	B	279	GLY	0	0.052	0.042	38.251	0.000	0.000	0.000	0.000	0.000	0.000
116	B	280	LYS	1	0.906	0.951	33.266	0.009	0.009	0.000	0.000	0.000	0.000
117	B	281	ARG	1	0.813	0.907	30.365	-0.002	-0.002	0.000	0.000	0.000	0.000
118	B	282	ARG	1	0.873	0.925	32.325	-0.012	-0.012	0.000	0.000	0.000	0.000
119	B	283	GLY	0	0.082	0.024	32.573	0.003	0.003	0.000	0.000	0.000	0.000
120	B	284	PHE	0	-0.026	-0.005	34.816	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	285	ILE	0	0.038	0.030	36.463	0.002	0.002	0.000	0.000	0.000	0.000
122	B	286	TYR	0	-0.035	-0.045	38.772	-0.001	-0.001	0.000	0.000	0.000	0.000
123	B	287	ASN	0	0.006	0.006	41.084	0.002	0.002	0.000	0.000	0.000	0.000
124	B	288	VAL	0	-0.019	-0.023	41.150	0.000	0.000	0.000	0.000	0.000	0.000
125	B	289	GLY	0	0.043	0.012	43.877	0.000	0.000	0.000	0.000	0.000	0.000
126	B	290	GLY	0	0.083	0.065	45.142	0.000	0.000	0.000	0.000	0.000	0.000
127	B	291	LEU	0	-0.084	-0.032	45.883	-0.001	-0.001	0.000	0.000	0.000	0.000
128	B	292	VAL	0	-0.081	-0.052	45.997	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	293	THR	0	-0.035	-0.047	44.157	0.000	0.000	0.000	0.000	0.000	0.000
130	B	294	ASP	-1	-0.841	-0.900	40.986	0.018	0.018	0.000	0.000	0.000	0.000
131	B	295	ILE	0	-0.031	-0.012	36.265	0.001	0.001	0.000	0.000	0.000	0.000
132	B	296	ALA	0	0.045	0.037	39.024	0.000	0.000	0.000	0.000	0.000	0.000
133	B	297	TRP	0	0.011	-0.041	30.942	0.002	0.002	0.000	0.000	0.000	0.000
134	B	298	LEU	0	-0.012	0.007	32.393	-0.002	-0.002	0.000	0.000	0.000	0.000
135	B	299	ASN	0	-0.015	-0.025	32.215	0.005	0.005	0.000	0.000	0.000	0.000
136	B	300	ILE	0	0.031	0.028	30.709	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	301	GLU	-1	-0.792	-0.888	33.729	0.038	0.038	0.000	0.000	0.000	0.000
138	B	302	GLU	-1	-0.816	-0.896	28.814	0.056	0.056	0.000	0.000	0.000	0.000
139	B	303	ASN	0	-0.034	-0.032	31.745	0.003	0.003	0.000	0.000	0.000	0.000
140	B	304	THR	0	-0.042	-0.045	32.296	0.002	0.002	0.000	0.000	0.000	0.000
141	B	305	ASP	-1	-0.849	-0.908	34.573	0.033	0.033	0.000	0.000	0.000	0.000
142	B	306	ILE	0	-0.004	0.002	37.855	-0.002	-0.002	0.000	0.000	0.000	0.000
143	B	307	GLY	0	-0.045	-0.018	38.670	-0.002	-0.002	0.000	0.000	0.000	0.000
144	B	308	LYS	1	0.870	0.917	37.291	-0.021	-0.021	0.000	0.000	0.000	0.000
145	B	309	ASP	-1	-0.731	-0.834	34.849	0.029	0.029	0.000	0.000	0.000	0.000
146	B	310	ILE	0	-0.087	-0.034	36.671	-0.002	-0.002	0.000	0.000	0.000	0.000
147	B	311	GLN	0	0.022	0.018	32.964	0.005	0.005	0.000	0.000	0.000	0.000
148	B	312	TYR	0	0.061	0.011	36.780	-0.004	-0.004	0.000	0.000	0.000	0.000
149	B	313	LEU	0	-0.018	-0.003	34.734	0.003	0.003	0.000	0.000	0.000	0.000
150	B	314	ALA	0	0.032	0.023	37.626	-0.003	-0.003	0.000	0.000	0.000	0.000
151	B	315	VAL	0	0.009	-0.010	37.815	0.002	0.002	0.000	0.000	0.000	0.000
152	B	316	ALA	0	0.011	0.025	39.692	-0.002	-0.002	0.000	0.000	0.000	0.000
153	B	317	VAL	0	-0.022	-0.027	41.136	0.000	0.000	0.000	0.000	0.000	0.000
154	B	318	SER	0	0.024	-0.016	43.854	0.000	0.000	0.000	0.000	0.000	0.000
155	B	319	GLN	0	-0.014	0.017	46.328	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	338	SER	0	0.021	0.012	51.631	0.000	0.000	0.000	0.000	0.000	0.000
157	B	339	SER	0	-0.033	-0.036	47.120	0.000	0.000	0.000	0.000	0.000	0.000
158	B	340	CYM	-1	-0.845	-0.906	47.202	0.018	0.018	0.000	0.000	0.000	0.000
159	B	341	ILE	0	0.003	0.007	42.238	0.001	0.001	0.000	0.000	0.000	0.000
160	B	342	GLN	0	0.003	0.002	43.703	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	343	ILE	0	-0.008	-0.011	41.505	0.002	0.002	0.000	0.000	0.000	0.000
162	B	344	PHE	0	0.010	0.009	40.096	-0.002	-0.002	0.000	0.000	0.000	0.000
163	B	345	LYS	1	0.923	0.973	40.619	-0.019	-0.019	0.000	0.000	0.000	0.000
164	B	346	MET	0	0.001	-0.005	36.081	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	347	ASN	0	-0.038	-0.024	37.560	0.001	0.001	0.000	0.000	0.000	0.000
166	B	348	THR	0	-0.021	-0.014	31.784	0.001	0.001	0.000	0.000	0.000	0.000
167	B	349	SER	0	-0.047	-0.046	33.036	0.000	0.000	0.000	0.000	0.000	0.000
168	B	350	THR	0	-0.072	-0.059	34.367	-0.001	-0.001	0.000	0.000	0.000	0.000
169	B	351	LEU	0	-0.004	-0.005	31.776	-0.001	-0.001	0.000	0.000	0.000	0.000
170	B	352	HIS	0	0.007	0.034	36.256	0.000	0.000	0.000	0.000	0.000	0.000
171	B	353	CYS	0	-0.025	-0.017	39.375	0.002	0.002	0.000	0.000	0.000	0.000
172	B	354	VAL	0	0.003	0.008	41.338	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	355	LYS	1	0.923	0.974	43.647	-0.015	-0.015	0.000	0.000	0.000	0.000
174	B	356	VAL	0	-0.065	-0.049	45.154	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	357	GLN	0	0.002	-0.008	46.284	0.000	0.000	0.000	0.000	0.000	0.000
176	B	358	THR	0	-0.020	-0.012	46.724	0.001	0.001	0.000	0.000	0.000	0.000
177	B	359	ILE	0	-0.021	-0.004	46.198	-0.001	-0.001	0.000	0.000	0.000	0.000
178	B	360	VAL	0	0.050	0.017	48.472	0.001	0.001	0.000	0.000	0.000	0.000
179	B	361	HIS	0	-0.012	0.008	46.090	0.000	0.000	0.000	0.000	0.000	0.000
180	B	362	SER	0	-0.005	-0.014	50.870	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	363	PHE	0	0.002	-0.001	46.816	0.000	0.000	0.000	0.000	0.000	0.000
182	B	364	GLY	0	0.018	0.013	47.504	0.000	0.000	0.000	0.000	0.000	0.000
183	B	365	GLU	-1	-0.871	-0.926	43.137	0.022	0.022	0.000	0.000	0.000	0.000
184	B	366	VAL	0	-0.016	-0.013	41.047	0.001	0.001	0.000	0.000	0.000	0.000
185	B	367	TRP	0	-0.083	-0.045	36.706	0.000	0.000	0.000	0.000	0.000	0.000
186	B	368	ASP	-1	-0.798	-0.919	34.395	0.043	0.043	0.000	0.000	0.000	0.000
187	B	369	LEU	0	-0.046	-0.011	35.271	0.002	0.002	0.000	0.000	0.000	0.000
188	B	370	LYS	1	0.801	0.904	32.294	-0.049	-0.049	0.000	0.000	0.000	0.000
189	B	371	TRP	0	0.002	-0.003	35.001	-0.003	-0.003	0.000	0.000	0.000	0.000
190	B	372	HIS	0	0.041	0.023	35.148	0.002	0.002	0.000	0.000	0.000	0.000
191	B	373	GLU	-1	-0.782	-0.864	31.528	0.066	0.066	0.000	0.000	0.000	0.000
192	B	374	GLY	0	0.024	0.024	35.566	0.001	0.001	0.000	0.000	0.000	0.000
193	B	375	CYS	0	-0.132	-0.072	37.498	-0.004	-0.004	0.000	0.000	0.000	0.000
194	B	376	HIS	0	0.022	0.003	36.481	0.001	0.001	0.000	0.000	0.000	0.000
195	B	377	ALA	0	0.021	0.014	41.919	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	378	PRO	0	-0.004	0.003	44.751	0.000	0.000	0.000	0.000	0.000	0.000
197	B	379	HIS	0	-0.045	-0.036	47.102	0.000	0.000	0.000	0.000	0.000	0.000
198	B	380	LEU	0	-0.023	-0.020	44.865	0.000	0.000	0.000	0.000	0.000	0.000
199	B	381	VAL	0	0.032	0.040	41.328	0.000	0.000	0.000	0.000	0.000	0.000
200	B	382	GLY	0	0.080	0.070	40.091	0.000	0.000	0.000	0.000	0.000	0.000
201	B	384	LEU	0	-0.020	-0.010	38.415	0.003	0.003	0.000	0.000	0.000	0.000
202	B	385	SER	0	0.022	0.007	38.112	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	386	PHE	0	-0.007	-0.010	38.381	0.002	0.002	0.000	0.000	0.000	0.000
204	B	387	VAL	0	0.022	0.023	38.621	-0.001	-0.001	0.000	0.000	0.000	0.000
205	B	388	SER	0	0.015	0.010	40.959	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	389	GLN	0	0.031	0.017	44.031	0.000	0.000	0.000	0.000	0.000	0.000
207	B	390	GLU	-1	-0.872	-0.902	45.780	0.022	0.022	0.000	0.000	0.000	0.000
208	B	391	GLY	0	-0.044	-0.019	45.283	0.000	0.000	0.000	0.000	0.000	0.000
209	B	392	THR	0	-0.056	-0.056	45.367	0.001	0.001	0.000	0.000	0.000	0.000
210	B	393	ILE	0	0.022	0.013	39.360	0.000	0.000	0.000	0.000	0.000	0.000
211	B	394	ASN	0	-0.047	-0.019	42.939	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	395	PHE	0	0.021	0.011	40.059	0.002	0.002	0.000	0.000	0.000	0.000
213	B	396	LEU	0	0.054	0.018	43.978	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	397	GLU	-1	-0.742	-0.851	44.296	0.026	0.026	0.000	0.000	0.000	0.000
215	B	398	ILE	0	-0.025	-0.004	42.180	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	399	ILE	0	0.024	0.023	45.690	0.000	0.000	0.000	0.000	0.000	0.000
217	B	400	ASP	-1	-0.856	-0.944	48.001	0.016	0.016	0.000	0.000	0.000	0.000
218	B	401	ASN	0	-0.077	-0.031	48.166	0.001	0.001	0.000	0.000	0.000	0.000
219	B	402	ALA	0	-0.024	-0.010	48.809	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	403	THR	0	-0.036	-0.041	50.764	0.000	0.000	0.000	0.000	0.000	0.000
221	B	404	ASP	-1	-0.872	-0.938	53.399	0.012	0.012	0.000	0.000	0.000	0.000
222	B	405	VAL	0	-0.072	-0.018	49.583	0.000	0.000	0.000	0.000	0.000	0.000
223	B	406	HIS	0	0.007	-0.007	48.434	0.002	0.002	0.000	0.000	0.000	0.000
224	B	407	VAL	0	0.019	0.041	50.752	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	408	PHE	0	-0.004	-0.004	51.158	0.001	0.001	0.000	0.000	0.000	0.000
226	B	409	LYS	1	0.878	0.916	48.816	-0.021	-0.021	0.000	0.000	0.000	0.000
227	B	410	MET	0	-0.008	0.007	52.748	0.000	0.000	0.000	0.000	0.000	0.000
228	B	411	CYS	0	0.012	0.016	50.113	0.000	0.000	0.000	0.000	0.000	0.000
229	B	412	GLU	-1	-0.885	-0.950	52.118	0.016	0.016	0.000	0.000	0.000	0.000
230	B	413	LYS	1	0.845	0.916	52.909	-0.021	-0.021	0.000	0.000	0.000	0.000
231	B	414	PRO	0	0.027	0.022	47.968	0.000	0.000	0.000	0.000	0.000	0.000
232	B	415	SER	0	-0.056	-0.045	47.201	-0.001	-0.001	0.000	0.000	0.000	0.000
233	B	416	LEU	0	-0.018	-0.005	44.579	0.000	0.000	0.000	0.000	0.000	0.000
234	B	417	THR	0	0.017	-0.005	46.726	0.000	0.000	0.000	0.000	0.000	0.000
235	B	418	LEU	0	-0.022	0.015	41.702	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	419	SER	0	0.033	-0.006	45.538	0.000	0.000	0.000	0.000	0.000	0.000
237	B	420	LEU	0	0.047	0.022	46.299	0.000	0.000	0.000	0.000	0.000	0.000
238	B	421	ALA	0	-0.005	0.007	48.796	0.000	0.000	0.000	0.000	0.000	0.000
239	B	422	ASP	-1	-0.943	-0.975	50.596	0.021	0.021	0.000	0.000	0.000	0.000
240	B	423	SER	0	-0.059	-0.023	46.101	0.001	0.001	0.000	0.000	0.000	0.000
241	B	424	LEU	0	-0.036	-0.024	46.001	0.000	0.000	0.000	0.000	0.000	0.000
242	B	425	ILE	0	0.019	0.015	40.543	0.001	0.001	0.000	0.000	0.000	0.000
243	B	426	THR	0	-0.055	-0.055	38.843	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	427	THR	0	-0.053	-0.004	33.656	0.001	0.001	0.000	0.000	0.000	0.000
245	B	428	PHE	0	0.010	0.004	36.071	0.000	0.000	0.000	0.000	0.000	0.000
246	B	429	ASP	-1	-0.805	-0.891	29.775	0.070	0.070	0.000	0.000	0.000	0.000
247	B	430	PHE	0	0.021	0.004	32.479	-0.003	-0.003	0.000	0.000	0.000	0.000
248	B	431	LEU	0	-0.006	0.002	31.338	0.006	0.006	0.000	0.000	0.000	0.000
249	B	432	SER	0	-0.049	0.001	32.464	0.003	0.003	0.000	0.000	0.000	0.000
250	B	433	PRO	0	-0.006	-0.001	34.487	-0.001	-0.001	0.000	0.000	0.000	0.000
251	B	434	THR	0	-0.039	-0.039	36.643	-0.001	-0.001	0.000	0.000	0.000	0.000
252	B	435	THR	0	0.042	0.025	36.597	-0.001	-0.001	0.000	0.000	0.000	0.000
253	B	436	VAL	0	-0.003	-0.008	36.042	0.003	0.003	0.000	0.000	0.000	0.000
254	B	437	VAL	0	0.021	0.021	32.892	-0.001	-0.001	0.000	0.000	0.000	0.000
255	B	438	CYS	0	-0.025	-0.021	36.298	0.000	0.000	0.000	0.000	0.000	0.000
256	B	439	GLY	0	0.023	0.018	37.306	0.000	0.000	0.000	0.000	0.000	0.000
257	B	440	PHE	0	0.069	0.026	38.147	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	441	LYS	1	0.986	0.990	40.906	-0.022	-0.022	0.000	0.000	0.000	0.000
259	B	442	ASN	0	-0.009	-0.022	43.268	0.000	0.000	0.000	0.000	0.000	0.000
260	B	443	GLY	0	0.022	0.029	39.909	0.000	0.000	0.000	0.000	0.000	0.000
261	B	444	PHE	0	-0.025	-0.017	39.723	0.002	0.002	0.000	0.000	0.000	0.000
262	B	445	VAL	0	-0.031	-0.024	35.677	0.001	0.001	0.000	0.000	0.000	0.000
263	B	446	ALA	0	-0.001	0.008	38.939	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	447	GLU	-1	-0.878	-0.921	37.510	0.049	0.049	0.000	0.000	0.000	0.000
265	B	448	PHE	0	0.034	0.020	39.638	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	449	ASP	-1	-0.740	-0.849	40.507	0.041	0.041	0.000	0.000	0.000	0.000
267	B	450	LEU	0	-0.061	-0.041	39.451	-0.001	-0.001	0.000	0.000	0.000	0.000
268	B	451	THR	0	-0.118	-0.086	43.580	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	452	ASP	-1	-0.966	-0.979	46.115	0.026	0.026	0.000	0.000	0.000	0.000
270	B	453	PRO	0	0.014	0.001	46.688	0.001	0.001	0.000	0.000	0.000	0.000
271	B	454	GLU	-1	-0.967	-0.965	47.733	0.022	0.022	0.000	0.000	0.000	0.000
272	B	455	VAL	0	-0.031	-0.025	48.342	0.000	0.000	0.000	0.000	0.000	0.000
273	B	456	PRO	0	-0.064	-0.018	43.958	0.001	0.001	0.000	0.000	0.000	0.000
274	B	457	SER	0	-0.053	-0.058	41.163	-0.002	-0.002	0.000	0.000	0.000	0.000
275	B	458	PHE	0	-0.056	-0.026	36.642	0.000	0.000	0.000	0.000	0.000	0.000
276	B	459	TYR	0	0.033	0.002	42.561	0.000	0.000	0.000	0.000	0.000	0.000
277	B	460	ASP	-1	-0.869	-0.928	40.196	0.037	0.037	0.000	0.000	0.000	0.000
278	B	461	GLN	0	-0.043	-0.021	40.658	0.000	0.000	0.000	0.000	0.000	0.000
279	B	462	VAL	0	-0.029	-0.015	34.668	0.002	0.002	0.000	0.000	0.000	0.000
280	B	463	HIS	0	-0.069	-0.036	32.844	0.004	0.004	0.000	0.000	0.000	0.000
281	B	464	ASP	-1	-0.942	-0.980	37.995	0.028	0.028	0.000	0.000	0.000	0.000
282	B	465	SER	0	-0.029	-0.019	39.802	-0.002	-0.002	0.000	0.000	0.000	0.000
283	B	466	TYR	0	0.042	0.009	38.714	0.001	0.001	0.000	0.000	0.000	0.000
284	B	467	ILE	0	-0.031	0.006	34.870	0.000	0.000	0.000	0.000	0.000	0.000
285	B	468	LEU	0	-0.058	-0.015	33.839	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	469	SER	0	0.010	-0.015	30.667	0.002	0.002	0.000	0.000	0.000	0.000
287	B	470	VAL	0	0.013	0.000	31.258	0.001	0.001	0.000	0.000	0.000	0.000
288	B	471	SER	0	-0.014	-0.003	27.089	0.003	0.003	0.000	0.000	0.000	0.000
289	B	472	THR	0	0.031	-0.010	28.069	0.002	0.002	0.000	0.000	0.000	0.000
290	B	473	ALA	0	-0.057	-0.030	23.262	0.006	0.006	0.000	0.000	0.000	0.000
291	B	474	TYR	0	0.009	-0.005	24.070	-0.002	-0.002	0.000	0.000	0.000	0.000
292	B	475	SER	0	-0.026	-0.047	21.445	0.016	0.016	0.000	0.000	0.000	0.000
293	B	476	ASP	-1	-0.863	-0.925	22.534	0.114	0.114	0.000	0.000	0.000	0.000
294	B	477	PHE	0	-0.077	-0.046	20.162	-0.003	-0.003	0.000	0.000	0.000	0.000
295	B	478	GLU	-1	-0.803	-0.877	20.414	0.160	0.160	0.000	0.000	0.000	0.000
296	B	479	ASP	-1	-0.756	-0.846	24.544	0.069	0.069	0.000	0.000	0.000	0.000
297	B	480	THR	0	-0.032	-0.005	26.382	0.008	0.008	0.000	0.000	0.000	0.000
298	B	481	VAL	0	-0.019	-0.013	25.416	-0.005	-0.005	0.000	0.000	0.000	0.000
299	B	482	VAL	0	0.025	0.018	27.859	0.001	0.001	0.000	0.000	0.000	0.000
300	B	483	SER	0	-0.060	-0.021	26.162	-0.001	-0.001	0.000	0.000	0.000	0.000
301	B	484	THR	0	0.037	-0.007	28.524	-0.003	-0.003	0.000	0.000	0.000	0.000
302	B	485	VAL	0	-0.001	-0.002	29.801	0.002	0.002	0.000	0.000	0.000	0.000
303	B	486	ALA	0	0.019	0.037	31.851	-0.001	-0.001	0.000	0.000	0.000	0.000
304	B	487	VAL	0	0.049	0.027	34.859	0.000	0.000	0.000	0.000	0.000	0.000
305	B	488	ASP	-1	-0.783	-0.864	35.457	0.038	0.038	0.000	0.000	0.000	0.000
306	B	489	GLY	0	0.038	0.011	33.557	-0.001	-0.001	0.000	0.000	0.000	0.000
307	B	490	TYR	0	-0.069	-0.032	31.540	0.001	0.001	0.000	0.000	0.000	0.000
308	B	491	PHE	0	0.035	0.013	23.550	0.000	0.000	0.000	0.000	0.000	0.000
309	B	492	TYR	0	-0.011	-0.018	28.146	0.003	0.003	0.000	0.000	0.000	0.000
310	B	493	ILE	0	0.002	-0.008	23.331	0.002	0.002	0.000	0.000	0.000	0.000
311	B	494	PHE	0	0.008	0.007	27.697	-0.002	-0.002	0.000	0.000	0.000	0.000
312	B	495	ASN	0	0.026	-0.007	29.646	0.001	0.001	0.000	0.000	0.000	0.000
313	B	496	PRO	0	0.033	0.003	31.057	-0.003	-0.003	0.000	0.000	0.000	0.000
314	B	497	LYS	1	0.798	0.893	31.943	-0.069	-0.069	0.000	0.000	0.000	0.000
315	B	498	ASP	-1	-0.784	-0.876	34.747	0.047	0.047	0.000	0.000	0.000	0.000
316	B	499	ILE	0	0.029	0.049	34.470	0.004	0.004	0.000	0.000	0.000	0.000
317	B	500	ALA	0	-0.020	-0.006	34.821	0.002	0.002	0.000	0.000	0.000	0.000
318	B	501	THR	0	-0.088	-0.065	33.524	0.000	0.000	0.000	0.000	0.000	0.000
319	B	502	THR	0	-0.061	-0.056	30.308	0.005	0.005	0.000	0.000	0.000	0.000
320	B	503	LYS	1	0.862	0.959	30.052	-0.043	-0.043	0.000	0.000	0.000	0.000
321	B	504	THR	0	-0.033	-0.017	25.438	0.001	0.001	0.000	0.000	0.000	0.000
322	B	505	THR	0	-0.041	-0.030	27.925	0.001	0.001	0.000	0.000	0.000	0.000
323	B	506	VAL	0	-0.019	0.006	22.565	0.004	0.004	0.000	0.000	0.000	0.000
324	B	507	SER	0	-0.077	-0.044	24.687	-0.002	-0.002	0.000	0.000	0.000	0.000
325	B	508	ARG	1	0.853	0.925	26.951	-0.034	-0.034	0.000	0.000	0.000	0.000
326	B	509	PHE	0	-0.016	-0.007	25.722	-0.003	-0.003	0.000	0.000	0.000	0.000
327	B	510	ARG	1	0.808	0.873	28.197	-0.025	-0.025	0.000	0.000	0.000	0.000
328	B	511	GLY	0	0.036	0.014	33.709	-0.001	-0.001	0.000	0.000	0.000	0.000
329	B	512	SER	0	-0.034	-0.003	33.066	-0.002	-0.002	0.000	0.000	0.000	0.000
330	B	513	ASN	0	0.013	-0.004	35.008	0.002	0.002	0.000	0.000	0.000	0.000
331	B	514	LEU	0	0.022	0.017	32.480	0.001	0.001	0.000	0.000	0.000	0.000
332	B	515	VAL	0	-0.002	0.001	28.609	-0.001	-0.001	0.000	0.000	0.000	0.000
333	B	516	PRO	0	0.026	0.042	27.736	0.002	0.002	0.000	0.000	0.000	0.000
334	B	517	VAL	0	-0.017	-0.026	25.836	0.003	0.003	0.000	0.000	0.000	0.000
335	B	518	VAL	0	0.027	0.021	22.840	-0.002	-0.002	0.000	0.000	0.000	0.000
336	B	519	TYR	0	-0.010	-0.017	21.100	0.013	0.013	0.000	0.000	0.000	0.000
337	B	520	CYS	0	-0.015	-0.002	17.088	0.003	0.003	0.000	0.000	0.000	0.000
338	B	521	PRO	0	0.046	0.031	18.334	0.023	0.023	0.000	0.000	0.000	0.000
339	B	522	GLN	0	-0.004	-0.006	15.400	0.017	0.017	0.000	0.000	0.000	0.000
340	B	523	ILE	0	-0.058	-0.032	12.254	0.064	0.064	0.000	0.000	0.000	0.000
341	B	524	TYR	0	0.007	0.019	14.682	0.002	0.002	0.000	0.000	0.000	0.000
342	B	525	SER	0	-0.019	-0.022	15.906	-0.008	-0.008	0.000	0.000	0.000	0.000
343	B	526	TYR	0	0.019	0.019	18.433	-0.001	-0.001	0.000	0.000	0.000	0.000
344	B	527	ILE	0	-0.070	-0.046	17.227	0.008	0.008	0.000	0.000	0.000	0.000
345	B	528	TYR	0	0.059	0.027	20.618	-0.009	-0.009	0.000	0.000	0.000	0.000
346	B	529	SER	0	0.044	0.020	22.585	0.000	0.000	0.000	0.000	0.000	0.000
347	B	530	ASP	-1	-0.790	-0.867	25.049	0.027	0.027	0.000	0.000	0.000	0.000
348	B	531	GLY	0	0.004	0.006	26.679	0.000	0.000	0.000	0.000	0.000	0.000
349	B	532	ALA	0	0.017	-0.004	28.567	-0.003	-0.003	0.000	0.000	0.000	0.000
350	B	533	SER	0	0.014	0.031	26.992	0.003	0.003	0.000	0.000	0.000	0.000
351	B	534	SER	0	-0.042	-0.052	22.215	-0.003	-0.003	0.000	0.000	0.000	0.000
352	B	535	LEU	0	0.085	0.045	20.051	0.005	0.005	0.000	0.000	0.000	0.000
353	B	536	ARG	1	0.814	0.896	18.662	-0.046	-0.046	0.000	0.000	0.000	0.000
354	B	537	ALA	0	0.062	0.042	15.739	0.005	0.005	0.000	0.000	0.000	0.000
355	B	538	VAL	0	-0.031	-0.020	17.641	-0.007	-0.007	0.000	0.000	0.000	0.000
356	B	539	PRO	0	0.031	0.020	14.866	-0.001	-0.001	0.000	0.000	0.000	0.000
357	B	540	SER	0	0.023	0.013	17.677	-0.007	-0.007	0.000	0.000	0.000	0.000
358	B	541	ARG	1	0.853	0.919	17.812	-0.180	-0.180	0.000	0.000	0.000	0.000
359	B	542	ALA	0	-0.060	-0.043	17.013	0.004	0.004	0.000	0.000	0.000	0.000
360	B	543	ALA	0	0.069	0.040	18.550	0.003	0.003	0.000	0.000	0.000	0.000
361	B	544	PHE	0	0.039	0.013	15.757	-0.003	-0.003	0.000	0.000	0.000	0.000
362	B	545	ALA	0	-0.063	-0.024	14.469	-0.004	-0.004	0.000	0.000	0.000	0.000
363	B	546	VAL	0	0.008	0.012	15.496	0.008	0.008	0.000	0.000	0.000	0.000
364	B	547	HIS	0	-0.081	-0.049	11.093	-0.026	-0.026	0.000	0.000	0.000	0.000
365	B	548	PRO	0	-0.003	-0.010	15.274	0.003	0.003	0.000	0.000	0.000	0.000
366	B	549	LEU	0	-0.023	-0.015	14.458	-0.014	-0.014	0.000	0.000	0.000	0.000
367	B	550	VAL	0	0.002	-0.003	16.319	-0.016	-0.016	0.000	0.000	0.000	0.000
368	B	551	SER	0	-0.036	-0.020	19.213	0.005	0.005	0.000	0.000	0.000	0.000
369	B	552	ARG	1	0.802	0.895	22.201	-0.005	-0.005	0.000	0.000	0.000	0.000
370	B	553	GLU	-1	-0.826	-0.882	25.441	-0.007	-0.007	0.000	0.000	0.000	0.000
371	B	554	THR	0	-0.019	-0.022	29.197	0.002	0.002	0.000	0.000	0.000	0.000
372	B	555	THR	0	-0.009	-0.014	29.185	0.000	0.000	0.000	0.000	0.000	0.000
373	B	556	ILE	0	-0.012	-0.007	24.442	-0.001	-0.001	0.000	0.000	0.000	0.000
374	B	557	THR	0	-0.087	-0.041	28.583	0.000	0.000	0.000	0.000	0.000	0.000
375	B	558	ALA	0	0.028	0.025	29.101	0.002	0.002	0.000	0.000	0.000	0.000
376	B	559	ILE	0	-0.045	-0.028	21.765	-0.001	-0.001	0.000	0.000	0.000	0.000
377	B	560	GLY	0	0.047	0.036	24.306	-0.001	-0.001	0.000	0.000	0.000	0.000
378	B	561	VAL	0	-0.050	-0.029	20.269	0.004	0.004	0.000	0.000	0.000	0.000
379	B	562	SER	0	-0.005	-0.028	20.559	-0.009	-0.009	0.000	0.000	0.000	0.000
380	B	563	ARG	1	0.741	0.814	20.280	-0.058	-0.058	0.000	0.000	0.000	0.000
381	B	564	LEU	0	0.009	0.014	20.658	0.012	0.012	0.000	0.000	0.000	0.000
382	B	565	HIS	0	0.008	0.010	16.898	0.036	0.036	0.000	0.000	0.000	0.000
383	B	566	PRO	0	-0.003	0.004	12.779	-0.013	-0.013	0.000	0.000	0.000	0.000
384	B	567	MET	0	-0.068	-0.017	15.574	0.004	0.004	0.000	0.000	0.000	0.000
385	B	568	VAL	0	-0.019	-0.019	17.036	-0.008	-0.008	0.000	0.000	0.000	0.000
386	B	569	LEU	0	0.026	0.022	19.586	-0.010	-0.010	0.000	0.000	0.000	0.000
387	B	570	ALA	0	0.002	-0.023	22.909	0.004	0.004	0.000	0.000	0.000	0.000
388	B	571	GLY	0	0.037	0.034	24.824	-0.005	-0.005	0.000	0.000	0.000	0.000
389	B	572	SER	0	0.000	0.004	28.161	0.004	0.004	0.000	0.000	0.000	0.000
390	B	573	ALA	0	0.051	0.013	29.891	-0.001	-0.001	0.000	0.000	0.000	0.000
391	B	574	ASP	-1	-0.780	-0.861	30.059	0.006	0.006	0.000	0.000	0.000	0.000
392	B	575	GLY	0	0.031	0.018	32.883	-0.002	-0.002	0.000	0.000	0.000	0.000
393	B	576	SER	0	-0.106	-0.068	28.067	0.000	0.000	0.000	0.000	0.000	0.000
394	B	577	LEU	0	0.039	0.012	25.606	0.003	0.003	0.000	0.000	0.000	0.000
395	B	578	ILE	0	-0.056	-0.036	21.079	-0.004	-0.004	0.000	0.000	0.000	0.000
396	B	579	ILE	0	0.056	0.027	19.124	0.010	0.010	0.000	0.000	0.000	0.000
397	B	580	THR	0	-0.028	-0.017	15.893	-0.016	-0.016	0.000	0.000	0.000	0.000
398	B	581	ASN	0	0.030	0.014	11.885	0.060	0.060	0.000	0.000	0.000	0.000
399	B	582	ALA	0	0.004	-0.005	12.501	-0.016	-0.016	0.000	0.000	0.000	0.000
400	B	583	ALA	0	0.053	0.020	7.832	0.037	0.037	0.000	0.000	0.000	0.000
401	B	584	ARG	1	0.819	0.887	7.952	0.138	0.138	0.000	0.000	0.000	0.000
402	B	585	ARG	1	0.835	0.917	6.820	-0.052	-0.052	0.000	0.000	0.000	0.000
403	B	586	LEU	0	0.051	0.035	7.017	0.045	0.045	0.000	0.000	0.000	0.000
404	B	587	LEU	0	0.047	0.041	6.491	0.014	0.014	0.000	0.000	0.000	0.000
405	B	588	HIS	0	0.043	0.015	2.564	0.763	1.918	0.304	-0.606	-0.854	0.002
406	B	589	GLY	0	-0.004	-0.011	2.587	-7.245	-4.653	1.017	-1.809	-1.800	-0.020
407	B	590	ILE	0	0.005	0.006	4.393	0.747	0.975	-0.001	-0.023	-0.204	0.000
408	B	591	LYS	1	0.840	0.913	4.816	-2.293	-2.293	0.000	0.000	0.000	0.000
409	B	592	ASN	0	0.040	0.028	8.218	-0.153	-0.153	0.000	0.000	0.000	0.000
410	B	593	SER	0	0.044	0.001	10.570	-0.043	-0.043	0.000	0.000	0.000	0.000
411	B	594	SER	0	-0.022	0.007	9.874	-0.043	-0.043	0.000	0.000	0.000	0.000
412	B	595	ALA	0	0.008	0.007	10.924	0.019	0.019	0.000	0.000	0.000	0.000
413	B	596	THR	0	-0.064	-0.033	8.361	-0.094	-0.094	0.000	0.000	0.000	0.000
414	B	597	GLN	0	0.052	0.031	8.793	-0.050	-0.050	0.000	0.000	0.000	0.000
415	B	598	LYS	1	0.837	0.922	12.726	0.066	0.066	0.000	0.000	0.000	0.000
416	B	599	SER	0	-0.014	-0.023	15.403	-0.019	-0.019	0.000	0.000	0.000	0.000
417	B	600	LEU	0	-0.004	0.024	17.829	-0.005	-0.005	0.000	0.000	0.000	0.000
418	B	601	ARG	1	0.790	0.900	21.061	0.021	0.021	0.000	0.000	0.000	0.000
419	B	602	LEU	0	-0.027	-0.019	22.901	-0.004	-0.004	0.000	0.000	0.000	0.000
420	B	603	TRP	0	0.016	0.013	26.030	-0.004	-0.004	0.000	0.000	0.000	0.000
421	B	604	LYS	1	0.803	0.884	29.119	0.001	0.001	0.000	0.000	0.000	0.000
422	B	605	TRP	0	0.061	0.045	31.788	-0.003	-0.003	0.000	0.000	0.000	0.000
423	B	606	ASP	-1	-0.823	-0.894	35.069	-0.003	-0.003	0.000	0.000	0.000	0.000
424	B	607	TYR	0	0.049	0.017	37.936	0.000	0.000	0.000	0.000	0.000	0.000
425	B	608	SER	0	-0.009	-0.002	41.551	-0.001	-0.001	0.000	0.000	0.000	0.000
426	B	609	ILE	0	-0.096	-0.057	43.395	-0.001	-0.001	0.000	0.000	0.000	0.000
427	B	610	LYN	0	-0.033	-0.020	45.869	-0.001	-0.001	0.000	0.000	0.000	0.000
428	B	611	ASP	-1	-0.842	-0.923	47.866	-0.002	-0.002	0.000	0.000	0.000	0.000
429	B	612	ASP	-1	-0.945	-0.954	47.871	0.004	0.004	0.000	0.000	0.000	0.000
430	B	613	LYS	1	0.826	0.920	44.703	0.002	0.002	0.000	0.000	0.000	0.000
431	B	614	TYR	-1	-0.871	-0.951	40.606	0.007	0.007	0.000	0.000	0.000	0.000
432	B	615	ARG	1	0.804	0.885	38.538	0.002	0.002	0.000	0.000	0.000	0.000
433	B	616	ILE	0	-0.027	-0.019	33.969	0.001	0.001	0.000	0.000	0.000	0.000
434	B	617	ASP	-1	-0.800	-0.889	31.706	-0.011	-0.011	0.000	0.000	0.000	0.000
435	B	618	SER	0	0.024	-0.023	31.098	0.004	0.004	0.000	0.000	0.000	0.000
436	B	619	SER	0	-0.054	-0.011	29.296	-0.001	-0.001	0.000	0.000	0.000	0.000
437	B	620	TYR	0	-0.001	-0.006	20.560	0.002	0.002	0.000	0.000	0.000	0.000
438	B	621	GLU	-1	-0.794	-0.882	24.862	-0.025	-0.025	0.000	0.000	0.000	0.000
439	B	622	VAL	0	-0.003	-0.002	18.676	0.005	0.005	0.000	0.000	0.000	0.000
440	B	623	TYR	0	-0.009	-0.028	20.615	-0.006	-0.006	0.000	0.000	0.000	0.000
441	B	624	PRO	0	-0.020	-0.007	17.895	-0.002	-0.002	0.000	0.000	0.000	0.000
442	B	638	HIS	0	-0.038	-0.041	40.041	0.000	0.000	0.000	0.000	0.000	0.000
443	B	639	GLY	0	0.061	0.044	41.728	-0.001	-0.001	0.000	0.000	0.000	0.000
444	B	640	ILE	0	0.004	-0.004	36.112	-0.001	-0.001	0.000	0.000	0.000	0.000
445	B	641	ASN	0	-0.055	-0.016	34.434	0.003	0.003	0.000	0.000	0.000	0.000
446	B	642	ILE	0	-0.014	-0.005	29.856	0.000	0.000	0.000	0.000	0.000	0.000
447	B	643	THR	0	0.019	0.023	33.010	0.002	0.002	0.000	0.000	0.000	0.000
448	B	644	CYS	0	-0.024	0.002	31.552	0.002	0.002	0.000	0.000	0.000	0.000
449	B	645	THR	0	-0.010	-0.046	26.992	-0.002	-0.002	0.000	0.000	0.000	0.000
450	B	646	LYS	1	0.806	0.904	27.426	-0.045	-0.045	0.000	0.000	0.000	0.000
451	B	647	TRP	0	0.009	-0.003	21.111	-0.004	-0.004	0.000	0.000	0.000	0.000
452	B	648	ASN	0	-0.008	0.017	26.797	-0.002	-0.002	0.000	0.000	0.000	0.000
453	B	649	GLU	-1	-0.783	-0.891	24.764	0.100	0.100	0.000	0.000	0.000	0.000
454	B	650	THR	0	-0.007	0.008	26.696	0.003	0.003	0.000	0.000	0.000	0.000
455	B	651	SER	0	-0.033	-0.049	25.427	0.000	0.000	0.000	0.000	0.000	0.000
456	B	652	ALA	0	0.023	0.006	26.843	0.000	0.000	0.000	0.000	0.000	0.000
457	B	653	GLY	0	0.066	0.012	29.162	-0.003	-0.003	0.000	0.000	0.000	0.000
458	B	654	GLY	0	0.015	0.023	24.787	-0.001	-0.001	0.000	0.000	0.000	0.000
459	B	655	LYS	1	0.752	0.859	22.202	-0.049	-0.049	0.000	0.000	0.000	0.000
460	B	656	CYS	0	-0.060	-0.016	25.265	-0.006	-0.006	0.000	0.000	0.000	0.000
461	B	657	TYR	0	-0.062	-0.045	26.412	0.007	0.007	0.000	0.000	0.000	0.000
462	B	658	ALA	0	0.047	0.023	28.557	-0.005	-0.005	0.000	0.000	0.000	0.000
463	B	659	PHE	0	0.010	-0.001	30.189	0.004	0.004	0.000	0.000	0.000	0.000
464	B	660	SER	0	0.073	0.043	32.184	-0.002	-0.002	0.000	0.000	0.000	0.000
465	B	661	ASN	0	0.017	0.028	34.747	0.002	0.002	0.000	0.000	0.000	0.000
466	B	662	SER	0	-0.005	-0.010	36.891	0.000	0.000	0.000	0.000	0.000	0.000
467	B	663	ALA	0	-0.002	-0.006	39.796	-0.001	-0.001	0.000	0.000	0.000	0.000
468	B	664	GLY	0	0.097	0.062	41.156	-0.001	-0.001	0.000	0.000	0.000	0.000
469	B	665	LEU	0	-0.075	-0.019	39.395	0.000	0.000	0.000	0.000	0.000	0.000
470	B	666	LEU	0	-0.008	0.005	35.653	0.001	0.001	0.000	0.000	0.000	0.000
471	B	667	THR	0	-0.044	-0.024	33.424	-0.003	-0.003	0.000	0.000	0.000	0.000
472	B	668	LEU	0	0.008	-0.006	32.462	0.004	0.004	0.000	0.000	0.000	0.000
473	B	669	GLU	-1	-0.802	-0.885	28.760	0.014	0.014	0.000	0.000	0.000	0.000
474	B	670	TYR	0	0.012	0.009	26.699	0.006	0.006	0.000	0.000	0.000	0.000
475	B	671	LEU	0	-0.007	0.001	21.387	-0.005	-0.005	0.000	0.000	0.000	0.000
476	B	672	SER	0	-0.040	-0.041	24.451	0.000	0.000	0.000	0.000	0.000	0.000
477	B	673	LEU	0	0.011	0.016	23.701	-0.001	-0.001	0.000	0.000	0.000	0.000
478	B	674	GLU	-1	-0.860	-0.891	25.879	-0.007	-0.007	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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