FMO DATABASE

FMODB ID: G67V1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-9667578.333208
FMO2-HF: Nuclear repulsion	9480024.628061
FMO2-HF: Total energy	-187553.705146
FMO2-MP2: Total energy	-188103.431289

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.
-14.599	-9.561	0.978	-2.465	-3.552	0.012

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 : -0.010 / q_NPA : -0.016

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	1.025	1.007	3.238	-1.942	0.474	0.002	-1.154	-1.264	0.001
4	B	168	ASP	-1	-0.739	-0.863	5.556	1.407	1.407	0.000	0.000	0.000	0.000
5	B	169	LYS	1	0.739	0.858	6.876	-1.351	-1.351	0.000	0.000	0.000	0.000
6	B	170	ILE	0	0.059	0.037	7.952	-0.133	-0.133	0.000	0.000	0.000	0.000
7	B	171	GLU	-1	-0.897	-0.932	9.707	0.482	0.482	0.000	0.000	0.000	0.000
8	B	172	ARG	1	0.848	0.931	11.560	-0.512	-0.512	0.000	0.000	0.000	0.000
9	B	173	ILE	0	0.007	-0.005	11.191	-0.061	-0.061	0.000	0.000	0.000	0.000
10	B	174	TYR	0	-0.010	-0.023	11.594	-0.030	-0.030	0.000	0.000	0.000	0.000
11	B	175	GLY	0	0.017	0.032	15.092	-0.045	-0.045	0.000	0.000	0.000	0.000
12	B	176	LEU	0	0.002	-0.013	15.028	0.021	0.021	0.000	0.000	0.000	0.000
13	B	177	ASN	0	0.046	0.024	16.633	-0.011	-0.011	0.000	0.000	0.000	0.000
14	B	178	LYS	1	0.956	0.938	16.056	-0.133	-0.133	0.000	0.000	0.000	0.000
15	B	179	GLU	-1	-0.877	-0.915	16.516	0.101	0.101	0.000	0.000	0.000	0.000
16	B	180	LYS	1	0.891	0.948	16.373	-0.221	-0.221	0.000	0.000	0.000	0.000
17	B	181	LEU	0	-0.019	-0.019	11.813	0.022	0.022	0.000	0.000	0.000	0.000
18	B	182	LEU	0	-0.011	-0.004	12.462	0.024	0.024	0.000	0.000	0.000	0.000
19	B	183	LEU	0	0.016	0.020	14.342	-0.003	-0.003	0.000	0.000	0.000	0.000
20	B	184	LEU	0	0.023	-0.005	10.987	0.018	0.018	0.000	0.000	0.000	0.000
21	B	185	ALA	0	-0.075	-0.032	9.664	0.105	0.105	0.000	0.000	0.000	0.000
22	B	186	LYS	1	0.899	0.948	10.525	-0.043	-0.043	0.000	0.000	0.000	0.000
23	B	187	VAL	0	0.031	0.024	11.705	-0.012	-0.012	0.000	0.000	0.000	0.000
24	B	188	LYS	1	0.789	0.875	2.381	-9.709	-8.527	0.950	-0.780	-1.353	0.013
25	B	189	GLU	-1	-0.904	-0.946	8.657	0.012	0.012	0.000	0.000	0.000	0.000
26	B	190	GLY	0	-0.003	0.015	9.805	-0.086	-0.086	0.000	0.000	0.000	0.000
27	B	191	PHE	0	0.012	-0.020	11.856	-0.061	-0.061	0.000	0.000	0.000	0.000
28	B	192	GLU	-1	-0.858	-0.892	4.908	2.124	2.164	-0.001	-0.003	-0.036	0.000
29	B	193	THR	0	-0.050	-0.025	9.267	-0.165	-0.165	0.000	0.000	0.000	0.000
30	B	194	SER	0	-0.009	-0.009	11.844	-0.042	-0.042	0.000	0.000	0.000	0.000
31	B	195	VAL	0	-0.022	-0.007	12.595	0.020	0.020	0.000	0.000	0.000	0.000
32	B	196	PHE	0	0.025	-0.018	14.234	0.015	0.015	0.000	0.000	0.000	0.000
33	B	197	ASP	-1	-0.731	-0.853	17.304	-0.038	-0.038	0.000	0.000	0.000	0.000
34	B	198	PHE	0	-0.016	0.001	17.173	-0.009	-0.009	0.000	0.000	0.000	0.000
35	B	199	PRO	0	-0.006	-0.001	17.129	-0.002	-0.002	0.000	0.000	0.000	0.000
36	B	200	PHE	0	0.063	0.028	20.241	0.010	0.010	0.000	0.000	0.000	0.000
37	B	201	LYS	1	0.992	0.972	21.178	0.067	0.067	0.000	0.000	0.000	0.000
38	B	202	ASN	0	-0.061	-0.018	15.786	-0.012	-0.012	0.000	0.000	0.000	0.000
39	B	203	ILE	0	0.021	0.032	19.612	0.014	0.014	0.000	0.000	0.000	0.000
40	B	204	GLN	0	-0.044	0.003	22.131	0.003	0.003	0.000	0.000	0.000	0.000
41	B	205	PRO	0	0.040	0.016	23.495	0.002	0.002	0.000	0.000	0.000	0.000
42	B	206	ASP	-1	-0.948	-0.974	24.373	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	207	SER	0	-0.015	0.000	20.131	-0.005	-0.005	0.000	0.000	0.000	0.000
44	B	208	PRO	0	-0.035	-0.020	17.931	0.010	0.010	0.000	0.000	0.000	0.000
45	B	209	TYR	0	-0.071	-0.080	12.493	0.003	0.003	0.000	0.000	0.000	0.000
46	B	210	PHE	0	-0.005	0.032	17.054	0.021	0.021	0.000	0.000	0.000	0.000
47	B	211	VAL	0	-0.039	-0.020	16.325	0.006	0.006	0.000	0.000	0.000	0.000
48	B	212	CYS	0	0.028	0.016	19.385	-0.003	-0.003	0.000	0.000	0.000	0.000
49	B	213	LEU	0	-0.028	0.004	19.281	-0.001	-0.001	0.000	0.000	0.000	0.000
50	B	214	ASP	-1	-0.781	-0.908	23.185	0.046	0.046	0.000	0.000	0.000	0.000
51	B	215	PRO	0	0.013	0.018	26.622	0.007	0.007	0.000	0.000	0.000	0.000
52	B	216	PRO	0	0.047	0.001	28.425	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	217	CYS	0	-0.077	-0.024	30.839	-0.001	-0.001	0.000	0.000	0.000	0.000
54	B	218	LYS	1	0.900	0.970	30.244	-0.041	-0.041	0.000	0.000	0.000	0.000
55	B	219	LYS	1	0.927	0.942	31.596	-0.048	-0.048	0.000	0.000	0.000	0.000
56	B	220	GLU	-1	-0.944	-0.964	33.389	0.036	0.036	0.000	0.000	0.000	0.000
57	B	221	SER	0	0.028	0.008	37.157	-0.002	-0.002	0.000	0.000	0.000	0.000
58	B	222	ALA	0	-0.002	0.015	38.929	-0.002	-0.002	0.000	0.000	0.000	0.000
59	B	223	TYR	0	0.037	0.016	41.100	-0.001	-0.001	0.000	0.000	0.000	0.000
60	B	224	ASN	0	-0.010	-0.001	43.768	0.000	0.000	0.000	0.000	0.000	0.000
61	B	225	LYS	1	0.791	0.877	41.950	-0.033	-0.033	0.000	0.000	0.000	0.000
62	B	226	VAL	0	0.018	0.015	42.496	0.000	0.000	0.000	0.000	0.000	0.000
63	B	227	ILE	0	0.007	-0.002	44.676	-0.001	-0.001	0.000	0.000	0.000	0.000
64	B	228	GLY	0	-0.051	-0.007	47.659	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	229	ASP	-1	-0.818	-0.912	49.796	0.014	0.014	0.000	0.000	0.000	0.000
66	B	230	LYS	1	0.748	0.858	53.391	-0.015	-0.015	0.000	0.000	0.000	0.000
67	B	231	ASN	0	0.078	0.041	49.584	-0.001	-0.001	0.000	0.000	0.000	0.000
68	B	232	ARG	1	0.753	0.850	49.909	-0.014	-0.014	0.000	0.000	0.000	0.000
69	B	233	THR	0	-0.022	0.008	49.719	0.000	0.000	0.000	0.000	0.000	0.000
70	B	234	VAL	0	-0.062	-0.035	52.150	0.000	0.000	0.000	0.000	0.000	0.000
71	B	235	TYR	0	0.010	0.010	54.364	0.000	0.000	0.000	0.000	0.000	0.000
72	B	236	HIS	0	-0.042	-0.014	55.168	0.001	0.001	0.000	0.000	0.000	0.000
73	B	237	GLU	-1	-0.852	-0.916	57.022	0.003	0.003	0.000	0.000	0.000	0.000
74	B	238	ILE	0	0.067	0.015	56.363	0.000	0.000	0.000	0.000	0.000	0.000
75	B	239	ASN	0	0.005	-0.006	58.142	0.000	0.000	0.000	0.000	0.000	0.000
76	B	240	LYS	1	0.820	0.920	55.131	0.001	0.001	0.000	0.000	0.000	0.000
77	B	241	THR	0	0.022	-0.021	58.033	0.000	0.000	0.000	0.000	0.000	0.000
78	B	242	GLU	-1	-0.956	-0.967	60.086	0.004	0.004	0.000	0.000	0.000	0.000
79	B	243	PHE	0	0.001	-0.009	50.926	0.000	0.000	0.000	0.000	0.000	0.000
80	B	244	GLU	-1	-0.816	-0.893	55.973	0.000	0.000	0.000	0.000	0.000	0.000
81	B	245	ASN	0	-0.143	-0.068	57.568	0.000	0.000	0.000	0.000	0.000	0.000
82	B	246	MET	0	-0.039	-0.030	56.544	0.001	0.001	0.000	0.000	0.000	0.000
83	B	247	ILE	0	-0.008	0.009	50.776	0.001	0.001	0.000	0.000	0.000	0.000
84	B	248	LYS	1	0.944	0.972	53.809	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	249	LEU	0	0.030	-0.014	49.061	0.000	0.000	0.000	0.000	0.000	0.000
86	B	250	ARG	0	-0.044	-0.017	48.758	-0.001	-0.001	0.000	0.000	0.000	0.000
87	B	251	THR	0	-0.077	-0.022	52.971	0.000	0.000	0.000	0.000	0.000	0.000
88	B	252	LYN	0	-0.038	-0.012	52.069	-0.001	-0.001	0.000	0.000	0.000	0.000
89	B	253	ARG	1	0.873	0.917	50.588	0.010	0.010	0.000	0.000	0.000	0.000
90	B	254	LEU	0	0.009	0.026	44.792	-0.001	-0.001	0.000	0.000	0.000	0.000
91	B	255	LYS	1	0.885	0.937	47.127	0.012	0.012	0.000	0.000	0.000	0.000
92	B	256	LEU	0	0.010	0.008	41.564	0.000	0.000	0.000	0.000	0.000	0.000
93	B	257	LEU	0	-0.009	0.003	41.264	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	258	ILE	0	0.014	0.007	37.459	-0.001	-0.001	0.000	0.000	0.000	0.000
95	B	259	GLY	0	-0.022	-0.004	37.306	-0.001	-0.001	0.000	0.000	0.000	0.000
96	B	260	GLU	-1	-0.968	-0.988	38.162	-0.039	-0.039	0.000	0.000	0.000	0.000
97	B	261	VAL	0	-0.047	-0.027	41.678	0.001	0.001	0.000	0.000	0.000	0.000
98	B	262	ASP	-1	-0.816	-0.894	43.574	-0.020	-0.020	0.000	0.000	0.000	0.000
99	B	263	ALA	0	-0.045	-0.024	44.894	0.000	0.000	0.000	0.000	0.000	0.000
100	B	264	GLU	-1	-0.850	-0.935	46.827	-0.012	-0.012	0.000	0.000	0.000	0.000
101	B	265	VAL	0	-0.030	0.008	44.537	0.000	0.000	0.000	0.000	0.000	0.000
102	B	266	SER	0	0.035	0.010	47.932	0.000	0.000	0.000	0.000	0.000	0.000
103	B	267	THR	-1	-0.860	-0.921	47.529	-0.004	-0.004	0.000	0.000	0.000	0.000
104	B	268	GLY	0	-0.057	-0.020	47.215	0.000	0.000	0.000	0.000	0.000	0.000
105	B	269	ASP	-1	-0.907	-0.932	47.296	-0.009	-0.009	0.000	0.000	0.000	0.000
106	B	270	LYS	1	0.809	0.875	42.250	0.010	0.010	0.000	0.000	0.000	0.000
107	B	271	ILE	0	-0.008	0.005	41.338	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	272	GLU	-1	-0.850	-0.932	40.073	-0.013	-0.013	0.000	0.000	0.000	0.000
109	B	273	PHE	0	0.015	-0.007	33.665	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	274	PRO	0	-0.053	-0.039	37.330	-0.002	-0.002	0.000	0.000	0.000	0.000
111	B	275	VAL	0	-0.041	-0.013	39.080	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	276	LEU	0	0.004	0.025	37.827	0.000	0.000	0.000	0.000	0.000	0.000
113	B	277	ALA	0	0.036	-0.001	37.552	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	278	ASN	0	-0.024	-0.024	34.689	0.003	0.003	0.000	0.000	0.000	0.000
115	B	279	GLY	0	0.009	0.042	38.363	0.000	0.000	0.000	0.000	0.000	0.000
116	B	280	LYS	1	0.922	0.946	33.420	0.053	0.053	0.000	0.000	0.000	0.000
117	B	281	ARG	1	0.908	0.956	30.788	0.041	0.041	0.000	0.000	0.000	0.000
118	B	282	ARG	1	0.871	0.930	32.475	0.031	0.031	0.000	0.000	0.000	0.000
119	B	283	GLY	0	0.092	0.026	33.065	0.000	0.000	0.000	0.000	0.000	0.000
120	B	284	PHE	0	0.005	0.012	35.341	-0.001	-0.001	0.000	0.000	0.000	0.000
121	B	285	ILE	0	0.044	0.025	36.735	0.001	0.001	0.000	0.000	0.000	0.000
122	B	286	TYR	0	-0.022	-0.037	38.900	0.000	0.000	0.000	0.000	0.000	0.000
123	B	287	ASN	0	-0.014	0.000	41.220	0.001	0.001	0.000	0.000	0.000	0.000
124	B	288	VAL	0	0.024	0.002	41.678	0.001	0.001	0.000	0.000	0.000	0.000
125	B	289	GLY	0	0.064	-0.006	44.529	-0.001	-0.001	0.000	0.000	0.000	0.000
126	B	290	GLY	0	-0.007	0.227	45.652	0.001	0.001	0.000	0.000	0.000	0.000
127	B	291	LEU	0	0.588	0.624	46.539	0.000	0.000	0.000	0.000	0.000	0.000
128	B	292	VAL	0	-0.473	-0.690	46.963	0.000	0.000	0.000	0.000	0.000	0.000
129	B	293	THR	0	-0.018	-0.113	44.557	0.000	0.000	0.000	0.000	0.000	0.000
130	B	294	ASP	-1	-1.050	-0.972	41.411	0.005	0.005	0.000	0.000	0.000	0.000
131	B	295	ILE	0	-0.057	-0.036	36.906	0.001	0.001	0.000	0.000	0.000	0.000
132	B	296	ALA	0	0.030	0.040	39.045	0.000	0.000	0.000	0.000	0.000	0.000
133	B	297	TRP	0	0.012	-0.033	31.293	0.002	0.002	0.000	0.000	0.000	0.000
134	B	298	LEU	0	0.012	0.014	33.109	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	299	ASN	0	0.001	-0.035	33.359	0.005	0.005	0.000	0.000	0.000	0.000
136	B	300	ILE	0	0.000	-0.002	30.887	-0.002	-0.002	0.000	0.000	0.000	0.000
137	B	301	GLU	-1	-0.857	-0.919	32.909	0.020	0.020	0.000	0.000	0.000	0.000
138	B	302	GLU	-1	-0.829	-0.899	29.243	0.023	0.023	0.000	0.000	0.000	0.000
139	B	303	ASN	0	-0.034	-0.039	32.428	0.001	0.001	0.000	0.000	0.000	0.000
140	B	304	THR	0	-0.054	-0.028	32.852	-0.002	-0.002	0.000	0.000	0.000	0.000
141	B	305	ASP	-1	-0.892	-0.941	35.045	0.016	0.016	0.000	0.000	0.000	0.000
142	B	306	ILE	0	-0.053	-0.024	38.426	-0.001	-0.001	0.000	0.000	0.000	0.000
143	B	307	GLY	0	0.065	0.032	39.152	0.000	0.000	0.000	0.000	0.000	0.000
144	B	308	LYS	1	0.830	0.917	37.536	0.001	0.001	0.000	0.000	0.000	0.000
145	B	309	ASP	-1	-0.763	-0.854	35.669	-0.008	-0.008	0.000	0.000	0.000	0.000
146	B	310	ILE	0	-0.073	-0.036	36.980	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	311	GLN	0	0.024	0.014	33.349	0.004	0.004	0.000	0.000	0.000	0.000
148	B	312	TYR	0	0.063	0.006	37.317	-0.003	-0.003	0.000	0.000	0.000	0.000
149	B	313	LEU	0	-0.005	0.008	34.681	0.002	0.002	0.000	0.000	0.000	0.000
150	B	314	ALA	0	0.008	0.015	37.671	-0.002	-0.002	0.000	0.000	0.000	0.000
151	B	315	VAL	0	0.003	-0.015	38.180	0.000	0.000	0.000	0.000	0.000	0.000
152	B	316	ALA	0	-0.009	0.017	39.973	0.000	0.000	0.000	0.000	0.000	0.000
153	B	317	VAL	0	-0.048	-0.046	41.544	-0.001	-0.001	0.000	0.000	0.000	0.000
154	B	318	SER	0	0.023	-0.021	44.237	0.001	0.001	0.000	0.000	0.000	0.000
155	B	319	GLN	0	-0.003	0.031	46.571	-0.001	-0.001	0.000	0.000	0.000	0.000
156	B	338	SER	0	0.041	0.017	52.254	0.000	0.000	0.000	0.000	0.000	0.000
157	B	339	SER	0	-0.055	-0.042	47.564	0.000	0.000	0.000	0.000	0.000	0.000
158	B	340	CYM	-1	-0.896	-0.940	47.578	0.006	0.006	0.000	0.000	0.000	0.000
159	B	341	ILE	0	0.024	0.014	43.013	0.001	0.001	0.000	0.000	0.000	0.000
160	B	342	GLN	0	0.010	0.023	44.010	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	343	ILE	0	0.013	0.005	42.414	0.001	0.001	0.000	0.000	0.000	0.000
162	B	344	PHE	0	0.013	0.013	40.212	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	345	LYS	1	0.944	1.000	40.689	0.000	0.000	0.000	0.000	0.000	0.000
164	B	346	MET	0	-0.007	-0.021	36.265	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	347	ASN	0	-0.026	-0.004	37.851	0.000	0.000	0.000	0.000	0.000	0.000
166	B	348	THR	0	0.017	0.007	32.090	0.000	0.000	0.000	0.000	0.000	0.000
167	B	349	SER	0	-0.030	-0.041	33.410	-0.002	-0.002	0.000	0.000	0.000	0.000
168	B	350	THR	0	-0.104	-0.075	34.805	-0.003	-0.003	0.000	0.000	0.000	0.000
169	B	351	LEU	0	-0.019	-0.009	32.266	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	352	HIS	0	0.033	0.054	36.811	0.000	0.000	0.000	0.000	0.000	0.000
171	B	353	CYS	0	-0.025	-0.026	39.613	0.001	0.001	0.000	0.000	0.000	0.000
172	B	354	VAL	0	-0.018	-0.006	41.890	-0.001	-0.001	0.000	0.000	0.000	0.000
173	B	355	LYS	1	0.949	0.991	44.001	0.000	0.000	0.000	0.000	0.000	0.000
174	B	356	VAL	0	-0.037	-0.045	45.382	0.000	0.000	0.000	0.000	0.000	0.000
175	B	357	GLN	0	0.013	0.013	46.813	0.001	0.001	0.000	0.000	0.000	0.000
176	B	358	THR	0	-0.025	-0.020	47.127	0.000	0.000	0.000	0.000	0.000	0.000
177	B	359	ILE	0	-0.037	-0.021	46.930	0.000	0.000	0.000	0.000	0.000	0.000
178	B	360	VAL	0	0.045	0.014	49.046	0.000	0.000	0.000	0.000	0.000	0.000
179	B	361	HIS	0	0.021	0.047	46.202	0.001	0.001	0.000	0.000	0.000	0.000
180	B	362	SER	0	-0.016	-0.029	51.029	-0.001	-0.001	0.000	0.000	0.000	0.000
181	B	363	PHE	0	-0.022	-0.022	47.370	0.000	0.000	0.000	0.000	0.000	0.000
182	B	364	GLY	0	0.036	0.018	47.898	0.001	0.001	0.000	0.000	0.000	0.000
183	B	365	GLU	-1	-0.886	-0.929	43.470	0.011	0.011	0.000	0.000	0.000	0.000
184	B	366	VAL	0	-0.008	-0.003	41.573	0.002	0.002	0.000	0.000	0.000	0.000
185	B	367	TRP	0	-0.090	-0.045	37.040	-0.002	-0.002	0.000	0.000	0.000	0.000
186	B	368	ASP	-1	-0.824	-0.938	34.761	0.035	0.035	0.000	0.000	0.000	0.000
187	B	369	LEU	0	-0.048	-0.004	35.988	0.001	0.001	0.000	0.000	0.000	0.000
188	B	370	LYS	1	0.789	0.881	32.976	-0.038	-0.038	0.000	0.000	0.000	0.000
189	B	371	TRP	0	-0.009	0.004	35.470	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	372	HIS	0	0.026	0.019	35.653	0.001	0.001	0.000	0.000	0.000	0.000
191	B	373	GLU	-1	-0.753	-0.852	32.054	0.040	0.040	0.000	0.000	0.000	0.000
192	B	374	GLY	0	0.051	0.017	36.318	0.000	0.000	0.000	0.000	0.000	0.000
193	B	375	CYS	0	-0.116	-0.082	38.097	-0.002	-0.002	0.000	0.000	0.000	0.000
194	B	376	HIS	0	0.021	0.002	37.139	0.001	0.001	0.000	0.000	0.000	0.000
195	B	377	ALA	0	0.003	0.023	42.521	-0.001	-0.001	0.000	0.000	0.000	0.000
196	B	378	PRO	0	-0.016	-0.014	45.041	0.000	0.000	0.000	0.000	0.000	0.000
197	B	379	HIS	0	-0.048	-0.045	47.380	0.000	0.000	0.000	0.000	0.000	0.000
198	B	380	LEU	0	-0.046	-0.030	45.644	0.000	0.000	0.000	0.000	0.000	0.000
199	B	381	VAL	0	0.040	0.034	41.663	0.001	0.001	0.000	0.000	0.000	0.000
200	B	382	GLY	0	0.126	0.105	40.698	0.000	0.000	0.000	0.000	0.000	0.000
201	B	384	LEU	0	0.010	0.019	39.059	0.002	0.002	0.000	0.000	0.000	0.000
202	B	385	SER	0	0.022	-0.002	38.433	0.000	0.000	0.000	0.000	0.000	0.000
203	B	386	PHE	0	0.009	-0.004	39.087	0.000	0.000	0.000	0.000	0.000	0.000
204	B	387	VAL	0	0.025	0.032	38.877	0.000	0.000	0.000	0.000	0.000	0.000
205	B	388	SER	0	0.038	0.033	41.536	-0.002	-0.002	0.000	0.000	0.000	0.000
206	B	389	GLN	0	0.003	0.011	44.519	0.000	0.000	0.000	0.000	0.000	0.000
207	B	390	GLU	-1	-0.863	-0.917	45.935	0.017	0.017	0.000	0.000	0.000	0.000
208	B	391	GLY	0	-0.074	-0.037	45.599	0.000	0.000	0.000	0.000	0.000	0.000
209	B	392	THR	0	-0.013	-0.014	45.968	0.002	0.002	0.000	0.000	0.000	0.000
210	B	393	ILE	0	0.011	0.010	39.991	-0.001	-0.001	0.000	0.000	0.000	0.000
211	B	394	ASN	0	-0.034	-0.030	43.557	-0.001	-0.001	0.000	0.000	0.000	0.000
212	B	395	PHE	0	-0.008	0.002	40.460	0.001	0.001	0.000	0.000	0.000	0.000
213	B	396	LEU	0	0.024	-0.008	44.307	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	397	GLU	-1	-0.769	-0.865	44.894	0.016	0.016	0.000	0.000	0.000	0.000
215	B	398	ILE	0	-0.038	-0.009	42.831	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	399	ILE	0	0.025	0.013	45.932	0.000	0.000	0.000	0.000	0.000	0.000
217	B	400	ASP	-1	-0.919	-0.976	48.468	0.004	0.004	0.000	0.000	0.000	0.000
218	B	401	ASN	0	-0.046	-0.007	49.340	0.000	0.000	0.000	0.000	0.000	0.000
219	B	402	ALA	0	0.009	-0.001	49.418	0.000	0.000	0.000	0.000	0.000	0.000
220	B	403	THR	0	-0.041	-0.039	51.265	0.000	0.000	0.000	0.000	0.000	0.000
221	B	404	ASP	-1	-0.912	-0.966	53.465	0.001	0.001	0.000	0.000	0.000	0.000
222	B	405	VAL	0	-0.071	-0.023	49.743	0.000	0.000	0.000	0.000	0.000	0.000
223	B	406	HIS	0	0.024	0.021	49.009	0.001	0.001	0.000	0.000	0.000	0.000
224	B	407	VAL	0	0.032	0.035	51.349	0.000	0.000	0.000	0.000	0.000	0.000
225	B	408	PHE	0	-0.032	-0.021	51.978	0.000	0.000	0.000	0.000	0.000	0.000
226	B	409	LYS	1	0.900	0.947	49.165	-0.009	-0.009	0.000	0.000	0.000	0.000
227	B	410	MET	0	-0.004	0.012	53.313	0.000	0.000	0.000	0.000	0.000	0.000
228	B	411	CYS	0	0.033	0.012	50.650	0.001	0.001	0.000	0.000	0.000	0.000
229	B	412	GLU	-1	-0.876	-0.945	52.722	0.010	0.010	0.000	0.000	0.000	0.000
230	B	413	LYS	1	0.921	0.946	53.745	-0.015	-0.015	0.000	0.000	0.000	0.000
231	B	414	PRO	0	0.008	0.023	48.635	0.000	0.000	0.000	0.000	0.000	0.000
232	B	415	SER	0	-0.027	-0.022	47.955	0.000	0.000	0.000	0.000	0.000	0.000
233	B	416	LEU	0	-0.023	-0.014	44.665	0.001	0.001	0.000	0.000	0.000	0.000
234	B	417	THR	0	0.011	0.000	47.184	0.000	0.000	0.000	0.000	0.000	0.000
235	B	418	LEU	0	0.004	0.023	42.341	0.000	0.000	0.000	0.000	0.000	0.000
236	B	419	SER	0	0.036	0.000	46.350	0.000	0.000	0.000	0.000	0.000	0.000
237	B	420	LEU	0	0.045	0.022	46.606	0.001	0.001	0.000	0.000	0.000	0.000
238	B	421	ALA	0	-0.022	0.002	49.243	0.000	0.000	0.000	0.000	0.000	0.000
239	B	422	ASP	-1	-0.934	-0.965	52.032	0.023	0.023	0.000	0.000	0.000	0.000
240	B	423	SER	0	-0.055	-0.039	46.874	0.002	0.002	0.000	0.000	0.000	0.000
241	B	424	LEU	0	-0.052	-0.027	46.658	0.000	0.000	0.000	0.000	0.000	0.000
242	B	425	ILE	0	0.004	-0.006	41.228	0.001	0.001	0.000	0.000	0.000	0.000
243	B	426	THR	0	-0.038	-0.037	39.170	-0.002	-0.002	0.000	0.000	0.000	0.000
244	B	427	THR	0	-0.039	0.002	34.285	0.001	0.001	0.000	0.000	0.000	0.000
245	B	428	PHE	0	-0.003	0.003	36.404	0.001	0.001	0.000	0.000	0.000	0.000
246	B	429	ASP	-1	-0.786	-0.874	30.272	0.056	0.056	0.000	0.000	0.000	0.000
247	B	430	PHE	0	0.025	0.002	33.076	-0.002	-0.002	0.000	0.000	0.000	0.000
248	B	431	LEU	0	-0.006	0.004	32.112	0.006	0.006	0.000	0.000	0.000	0.000
249	B	432	SER	0	-0.030	-0.001	32.833	0.003	0.003	0.000	0.000	0.000	0.000
250	B	433	PRO	0	-0.018	-0.012	34.992	-0.002	-0.002	0.000	0.000	0.000	0.000
251	B	434	THR	0	0.009	-0.023	37.018	-0.002	-0.002	0.000	0.000	0.000	0.000
252	B	435	THR	0	0.056	0.051	37.482	0.000	0.000	0.000	0.000	0.000	0.000
253	B	436	VAL	0	-0.018	-0.012	36.814	0.001	0.001	0.000	0.000	0.000	0.000
254	B	437	VAL	0	0.041	0.021	33.359	0.001	0.001	0.000	0.000	0.000	0.000
255	B	438	CYS	0	-0.032	-0.019	36.768	-0.002	-0.002	0.000	0.000	0.000	0.000
256	B	439	GLY	0	0.026	0.027	38.139	0.002	0.002	0.000	0.000	0.000	0.000
257	B	440	PHE	0	0.067	0.030	38.932	-0.002	-0.002	0.000	0.000	0.000	0.000
258	B	441	LYS	1	0.962	0.978	41.528	-0.022	-0.022	0.000	0.000	0.000	0.000
259	B	442	ASN	0	-0.005	-0.030	43.736	0.001	0.001	0.000	0.000	0.000	0.000
260	B	443	GLY	0	0.040	0.046	40.459	0.000	0.000	0.000	0.000	0.000	0.000
261	B	444	PHE	0	-0.009	0.004	40.169	0.004	0.004	0.000	0.000	0.000	0.000
262	B	445	VAL	0	-0.028	-0.016	36.282	0.000	0.000	0.000	0.000	0.000	0.000
263	B	446	ALA	0	-0.009	-0.005	39.549	0.000	0.000	0.000	0.000	0.000	0.000
264	B	447	GLU	-1	-0.902	-0.943	37.987	0.054	0.054	0.000	0.000	0.000	0.000
265	B	448	PHE	0	0.003	-0.007	40.186	-0.002	-0.002	0.000	0.000	0.000	0.000
266	B	449	ASP	-1	-0.785	-0.873	41.146	0.039	0.039	0.000	0.000	0.000	0.000
267	B	450	LEU	0	-0.066	-0.036	39.983	-0.002	-0.002	0.000	0.000	0.000	0.000
268	B	451	THR	0	-0.139	-0.098	44.076	-0.002	-0.002	0.000	0.000	0.000	0.000
269	B	452	ASP	-1	-0.980	-0.985	46.331	0.027	0.027	0.000	0.000	0.000	0.000
270	B	453	PRO	0	0.023	0.008	46.942	0.001	0.001	0.000	0.000	0.000	0.000
271	B	454	GLU	-1	-0.966	-0.959	47.968	0.023	0.023	0.000	0.000	0.000	0.000
272	B	455	VAL	0	-0.022	-0.038	49.265	0.000	0.000	0.000	0.000	0.000	0.000
273	B	456	PRO	0	-0.081	-0.013	44.425	0.001	0.001	0.000	0.000	0.000	0.000
274	B	457	SER	0	-0.002	-0.023	41.993	-0.001	-0.001	0.000	0.000	0.000	0.000
275	B	458	PHE	0	-0.051	-0.025	37.190	0.002	0.002	0.000	0.000	0.000	0.000
276	B	459	TYR	0	0.048	0.007	43.009	-0.001	-0.001	0.000	0.000	0.000	0.000
277	B	460	ASP	-1	-0.889	-0.930	40.815	0.048	0.048	0.000	0.000	0.000	0.000
278	B	461	GLN	0	-0.049	-0.029	41.647	-0.001	-0.001	0.000	0.000	0.000	0.000
279	B	462	VAL	0	-0.047	-0.034	35.403	0.003	0.003	0.000	0.000	0.000	0.000
280	B	463	HIS	0	-0.080	-0.074	33.601	0.005	0.005	0.000	0.000	0.000	0.000
281	B	464	ASP	-1	-0.940	-0.980	38.742	0.037	0.037	0.000	0.000	0.000	0.000
282	B	465	SER	0	-0.030	-0.018	40.464	-0.003	-0.003	0.000	0.000	0.000	0.000
283	B	466	TYR	0	0.044	0.014	39.111	0.001	0.001	0.000	0.000	0.000	0.000
284	B	467	ILE	0	-0.025	0.008	35.562	0.001	0.001	0.000	0.000	0.000	0.000
285	B	468	LEU	0	-0.060	-0.019	34.364	-0.002	-0.002	0.000	0.000	0.000	0.000
286	B	469	SER	0	0.028	0.000	31.496	0.000	0.000	0.000	0.000	0.000	0.000
287	B	470	VAL	0	0.006	-0.009	31.900	0.003	0.003	0.000	0.000	0.000	0.000
288	B	471	SER	0	-0.014	0.004	27.529	0.000	0.000	0.000	0.000	0.000	0.000
289	B	472	THR	0	0.015	-0.021	28.678	0.006	0.006	0.000	0.000	0.000	0.000
290	B	473	ALA	0	-0.050	-0.026	24.012	0.002	0.002	0.000	0.000	0.000	0.000
291	B	474	TYR	0	-0.005	0.003	24.405	0.005	0.005	0.000	0.000	0.000	0.000
292	B	475	SER	0	-0.003	-0.029	21.694	0.009	0.009	0.000	0.000	0.000	0.000
293	B	476	ASP	-1	-0.901	-0.939	23.043	0.091	0.091	0.000	0.000	0.000	0.000
294	B	477	PHE	0	-0.058	-0.045	20.437	0.003	0.003	0.000	0.000	0.000	0.000
295	B	478	GLU	-1	-0.827	-0.880	20.738	0.204	0.204	0.000	0.000	0.000	0.000
296	B	479	ASP	-1	-0.787	-0.864	24.967	0.087	0.087	0.000	0.000	0.000	0.000
297	B	480	THR	0	-0.012	-0.007	27.029	0.008	0.008	0.000	0.000	0.000	0.000
298	B	481	VAL	0	-0.019	-0.011	26.039	-0.003	-0.003	0.000	0.000	0.000	0.000
299	B	482	VAL	0	0.014	0.009	28.492	-0.002	-0.002	0.000	0.000	0.000	0.000
300	B	483	SER	0	-0.046	-0.011	26.715	0.001	0.001	0.000	0.000	0.000	0.000
301	B	484	THR	0	0.010	0.008	29.083	-0.006	-0.006	0.000	0.000	0.000	0.000
302	B	485	VAL	0	0.032	0.018	30.124	0.004	0.004	0.000	0.000	0.000	0.000
303	B	486	ALA	0	-0.008	0.018	32.147	-0.003	-0.003	0.000	0.000	0.000	0.000
304	B	487	VAL	0	0.048	0.033	35.219	0.000	0.000	0.000	0.000	0.000	0.000
305	B	488	ASP	-1	-0.774	-0.861	36.065	0.048	0.048	0.000	0.000	0.000	0.000
306	B	489	GLY	0	0.008	-0.014	34.115	0.000	0.000	0.000	0.000	0.000	0.000
307	B	490	TYR	0	-0.069	-0.023	32.163	0.002	0.002	0.000	0.000	0.000	0.000
308	B	491	PHE	0	0.034	0.004	24.379	-0.002	-0.002	0.000	0.000	0.000	0.000
309	B	492	TYR	0	-0.017	-0.016	28.684	0.008	0.008	0.000	0.000	0.000	0.000
310	B	493	ILE	0	0.007	0.000	24.050	-0.001	-0.001	0.000	0.000	0.000	0.000
311	B	494	PHE	0	0.022	-0.001	28.430	0.003	0.003	0.000	0.000	0.000	0.000
312	B	495	ASN	0	0.032	0.002	30.141	-0.004	-0.004	0.000	0.000	0.000	0.000
313	B	496	PRO	0	0.052	0.012	31.667	-0.002	-0.002	0.000	0.000	0.000	0.000
314	B	497	LYS	1	0.786	0.892	32.370	-0.088	-0.088	0.000	0.000	0.000	0.000
315	B	498	ASP	-1	-0.806	-0.896	35.387	0.066	0.066	0.000	0.000	0.000	0.000
316	B	499	ILE	0	0.022	0.035	34.950	0.006	0.006	0.000	0.000	0.000	0.000
317	B	500	ALA	0	-0.006	0.001	35.162	0.004	0.004	0.000	0.000	0.000	0.000
318	B	501	THR	0	-0.058	-0.037	33.860	0.002	0.002	0.000	0.000	0.000	0.000
319	B	502	THR	0	-0.063	-0.045	30.722	0.007	0.007	0.000	0.000	0.000	0.000
320	B	503	LYS	1	0.834	0.952	30.304	-0.058	-0.058	0.000	0.000	0.000	0.000
321	B	504	THR	0	-0.013	-0.006	25.724	0.006	0.006	0.000	0.000	0.000	0.000
322	B	505	THR	0	-0.040	-0.023	28.864	-0.005	-0.005	0.000	0.000	0.000	0.000
323	B	506	VAL	0	-0.012	0.003	23.209	0.009	0.009	0.000	0.000	0.000	0.000
324	B	507	SER	0	-0.065	-0.039	25.119	0.001	0.001	0.000	0.000	0.000	0.000
325	B	508	ARG	1	0.873	0.941	27.400	-0.049	-0.049	0.000	0.000	0.000	0.000
326	B	509	PHE	0	-0.021	-0.013	26.242	-0.003	-0.003	0.000	0.000	0.000	0.000
327	B	510	ARG	1	0.786	0.865	28.647	-0.032	-0.032	0.000	0.000	0.000	0.000
328	B	511	GLY	0	0.033	0.012	33.732	-0.003	-0.003	0.000	0.000	0.000	0.000
329	B	512	SER	0	0.009	0.015	33.179	-0.003	-0.003	0.000	0.000	0.000	0.000
330	B	513	ASN	0	0.023	0.010	35.145	0.003	0.003	0.000	0.000	0.000	0.000
331	B	514	LEU	0	0.005	-0.002	32.935	0.000	0.000	0.000	0.000	0.000	0.000
332	B	515	VAL	0	-0.011	0.001	28.990	-0.001	-0.001	0.000	0.000	0.000	0.000
333	B	516	PRO	0	0.020	0.030	28.365	0.004	0.004	0.000	0.000	0.000	0.000
334	B	517	VAL	0	-0.042	-0.038	26.561	0.003	0.003	0.000	0.000	0.000	0.000
335	B	518	VAL	0	0.055	0.032	23.542	-0.001	-0.001	0.000	0.000	0.000	0.000
336	B	519	TYR	0	-0.027	-0.012	21.797	0.015	0.015	0.000	0.000	0.000	0.000
337	B	520	CYS	0	-0.010	0.002	18.007	-0.004	-0.004	0.000	0.000	0.000	0.000
338	B	521	PRO	0	0.045	0.024	19.043	0.022	0.022	0.000	0.000	0.000	0.000
339	B	522	GLN	0	0.016	0.005	15.781	0.023	0.023	0.000	0.000	0.000	0.000
340	B	523	ILE	0	-0.074	-0.038	12.876	0.042	0.042	0.000	0.000	0.000	0.000
341	B	524	TYR	0	0.036	0.026	15.296	0.030	0.030	0.000	0.000	0.000	0.000
342	B	525	SER	0	-0.014	-0.011	16.480	0.006	0.006	0.000	0.000	0.000	0.000
343	B	526	TYR	0	0.006	0.005	18.953	-0.006	-0.006	0.000	0.000	0.000	0.000
344	B	527	ILE	0	-0.064	-0.049	18.127	0.007	0.007	0.000	0.000	0.000	0.000
345	B	528	TYR	0	0.066	0.033	21.308	-0.008	-0.008	0.000	0.000	0.000	0.000
346	B	529	SER	0	0.045	0.020	23.269	-0.002	-0.002	0.000	0.000	0.000	0.000
347	B	530	ASP	-1	-0.791	-0.878	25.704	0.032	0.032	0.000	0.000	0.000	0.000
348	B	531	GLY	0	0.024	-0.002	27.467	-0.001	-0.001	0.000	0.000	0.000	0.000
349	B	532	ALA	0	-0.014	-0.010	29.534	-0.003	-0.003	0.000	0.000	0.000	0.000
350	B	533	SER	0	0.047	0.034	27.450	0.002	0.002	0.000	0.000	0.000	0.000
351	B	534	SER	0	-0.010	-0.036	22.563	-0.005	-0.005	0.000	0.000	0.000	0.000
352	B	535	LEU	0	0.057	0.050	20.517	0.007	0.007	0.000	0.000	0.000	0.000
353	B	536	ARG	1	0.848	0.917	19.077	-0.056	-0.056	0.000	0.000	0.000	0.000
354	B	537	ALA	0	0.048	0.038	16.303	0.000	0.000	0.000	0.000	0.000	0.000
355	B	538	VAL	0	-0.051	-0.023	17.841	0.008	0.008	0.000	0.000	0.000	0.000
356	B	539	PRO	0	0.025	0.019	15.491	-0.008	-0.008	0.000	0.000	0.000	0.000
357	B	540	SER	0	0.049	0.025	18.284	0.001	0.001	0.000	0.000	0.000	0.000
358	B	541	ARG	1	0.839	0.916	17.819	-0.247	-0.247	0.000	0.000	0.000	0.000
359	B	542	ALA	0	-0.060	-0.040	17.195	0.014	0.014	0.000	0.000	0.000	0.000
360	B	543	ALA	0	0.062	0.040	18.815	0.005	0.005	0.000	0.000	0.000	0.000
361	B	544	PHE	0	0.024	0.005	15.721	-0.002	-0.002	0.000	0.000	0.000	0.000
362	B	545	ALA	0	-0.075	-0.034	14.663	0.003	0.003	0.000	0.000	0.000	0.000
363	B	546	VAL	0	0.043	0.027	16.408	0.000	0.000	0.000	0.000	0.000	0.000
364	B	547	HIS	0	-0.099	-0.048	11.733	0.026	0.026	0.000	0.000	0.000	0.000
365	B	548	PRO	0	0.015	-0.007	15.767	-0.008	-0.008	0.000	0.000	0.000	0.000
366	B	549	LEU	0	-0.031	-0.026	15.182	-0.012	-0.012	0.000	0.000	0.000	0.000
367	B	550	VAL	0	0.023	0.003	16.889	-0.029	-0.029	0.000	0.000	0.000	0.000
368	B	551	SER	0	-0.026	-0.035	19.721	0.015	0.015	0.000	0.000	0.000	0.000
369	B	552	ARG	1	0.786	0.891	22.881	0.025	0.025	0.000	0.000	0.000	0.000
370	B	553	GLU	-1	-0.875	-0.913	25.614	-0.029	-0.029	0.000	0.000	0.000	0.000
371	B	554	THR	0	0.018	0.007	29.123	0.004	0.004	0.000	0.000	0.000	0.000
372	B	555	THR	0	-0.025	-0.017	29.415	0.000	0.000	0.000	0.000	0.000	0.000
373	B	556	ILE	0	0.002	-0.008	24.715	-0.002	-0.002	0.000	0.000	0.000	0.000
374	B	557	THR	0	-0.063	-0.026	28.901	0.003	0.003	0.000	0.000	0.000	0.000
375	B	558	ALA	0	0.032	0.022	29.360	0.003	0.003	0.000	0.000	0.000	0.000
376	B	559	ILE	0	-0.032	-0.024	22.299	-0.004	-0.004	0.000	0.000	0.000	0.000
377	B	560	GLY	0	0.030	0.036	25.018	0.003	0.003	0.000	0.000	0.000	0.000
378	B	561	VAL	0	-0.048	-0.036	21.048	-0.002	-0.002	0.000	0.000	0.000	0.000
379	B	562	SER	0	0.024	0.004	21.415	-0.006	-0.006	0.000	0.000	0.000	0.000
380	B	563	ARG	1	0.748	0.831	21.251	-0.031	-0.031	0.000	0.000	0.000	0.000
381	B	564	LEU	0	-0.023	-0.007	21.182	0.009	0.009	0.000	0.000	0.000	0.000
382	B	565	HIS	0	0.006	0.010	17.674	0.013	0.013	0.000	0.000	0.000	0.000
383	B	566	PRO	0	0.003	0.005	13.529	-0.003	-0.003	0.000	0.000	0.000	0.000
384	B	567	MET	0	-0.076	-0.017	16.173	0.000	0.000	0.000	0.000	0.000	0.000
385	B	568	VAL	0	-0.062	-0.045	17.671	0.006	0.006	0.000	0.000	0.000	0.000
386	B	569	LEU	0	0.015	0.020	20.167	-0.013	-0.013	0.000	0.000	0.000	0.000
387	B	570	ALA	0	0.007	-0.020	23.293	0.009	0.009	0.000	0.000	0.000	0.000
388	B	571	GLY	0	0.049	0.025	25.057	-0.008	-0.008	0.000	0.000	0.000	0.000
389	B	572	SER	0	-0.048	-0.014	28.378	0.006	0.006	0.000	0.000	0.000	0.000
390	B	573	ALA	0	0.038	0.014	29.896	0.000	0.000	0.000	0.000	0.000	0.000
391	B	574	ASP	-1	-0.826	-0.882	30.537	-0.021	-0.021	0.000	0.000	0.000	0.000
392	B	575	GLY	0	0.035	0.026	33.296	-0.002	-0.002	0.000	0.000	0.000	0.000
393	B	576	SER	0	-0.072	-0.071	28.792	-0.004	-0.004	0.000	0.000	0.000	0.000
394	B	577	LEU	0	0.035	0.023	25.963	0.004	0.004	0.000	0.000	0.000	0.000
395	B	578	ILE	0	-0.052	-0.026	21.346	-0.009	-0.009	0.000	0.000	0.000	0.000
396	B	579	ILE	0	0.035	0.019	19.443	0.010	0.010	0.000	0.000	0.000	0.000
397	B	580	THR	0	-0.001	-0.017	16.392	-0.025	-0.025	0.000	0.000	0.000	0.000
398	B	581	ASN	0	0.016	0.014	11.783	0.053	0.053	0.000	0.000	0.000	0.000
399	B	582	ALA	0	-0.038	-0.009	12.698	-0.013	-0.013	0.000	0.000	0.000	0.000
400	B	583	ALA	0	0.076	0.019	8.683	0.067	0.067	0.000	0.000	0.000	0.000
401	B	584	ARG	1	0.914	0.958	8.859	0.072	0.072	0.000	0.000	0.000	0.000
402	B	585	ARG	1	0.791	0.898	6.993	-0.246	-0.246	0.000	0.000	0.000	0.000
403	B	586	LEU	0	0.036	0.003	8.027	0.155	0.155	0.000	0.000	0.000	0.000
404	B	587	LEU	0	0.060	0.044	7.068	0.053	0.053	0.000	0.000	0.000	0.000
405	B	588	HIS	0	0.031	0.004	3.388	0.447	0.845	0.008	-0.149	-0.257	0.000
406	B	589	GLY	0	-0.031	-0.010	3.443	-2.276	-1.524	0.021	-0.351	-0.422	-0.002
407	B	590	ILE	0	0.034	0.029	4.719	0.782	0.942	-0.001	-0.011	-0.147	0.000
408	B	591	LYS	1	0.886	0.938	4.089	-3.664	-3.574	-0.001	-0.017	-0.073	0.000
409	B	592	ASN	0	0.060	0.041	8.502	-0.177	-0.177	0.000	0.000	0.000	0.000
410	B	593	SER	0	0.047	0.004	10.843	-0.043	-0.043	0.000	0.000	0.000	0.000
411	B	594	SER	0	-0.030	-0.001	10.237	-0.063	-0.063	0.000	0.000	0.000	0.000
412	B	595	ALA	0	0.017	0.015	11.204	0.016	0.016	0.000	0.000	0.000	0.000
413	B	596	THR	0	-0.061	-0.036	8.417	-0.118	-0.118	0.000	0.000	0.000	0.000
414	B	597	GLN	0	0.065	0.037	9.165	-0.020	-0.020	0.000	0.000	0.000	0.000
415	B	598	LYS	1	0.850	0.923	12.898	0.087	0.087	0.000	0.000	0.000	0.000
416	B	599	SER	0	-0.021	-0.029	15.174	-0.031	-0.031	0.000	0.000	0.000	0.000
417	B	600	LEU	0	-0.001	0.036	17.947	0.006	0.006	0.000	0.000	0.000	0.000
418	B	601	ARG	1	0.812	0.926	21.150	0.063	0.063	0.000	0.000	0.000	0.000
419	B	602	LEU	0	-0.041	-0.013	23.221	-0.006	-0.006	0.000	0.000	0.000	0.000
420	B	603	TRP	0	0.023	0.016	26.437	0.000	0.000	0.000	0.000	0.000	0.000
421	B	604	LYS	1	0.824	0.891	29.620	0.029	0.029	0.000	0.000	0.000	0.000
422	B	605	TRP	0	0.040	0.035	32.138	-0.001	-0.001	0.000	0.000	0.000	0.000
423	B	606	ASP	-1	-0.770	-0.876	35.545	-0.027	-0.027	0.000	0.000	0.000	0.000
424	B	607	TYR	0	0.033	0.008	38.355	0.000	0.000	0.000	0.000	0.000	0.000
425	B	608	SER	0	-0.007	0.000	41.940	-0.001	-0.001	0.000	0.000	0.000	0.000
426	B	609	ILE	0	-0.089	-0.040	43.960	-0.001	-0.001	0.000	0.000	0.000	0.000
427	B	610	LYN	0	-0.064	-0.051	46.329	-0.001	-0.001	0.000	0.000	0.000	0.000
428	B	611	ASP	-1	-0.799	-0.915	47.835	-0.018	-0.018	0.000	0.000	0.000	0.000
429	B	612	ASP	-1	-0.918	-0.929	47.995	-0.009	-0.009	0.000	0.000	0.000	0.000
430	B	613	LYS	1	0.793	0.908	44.817	0.020	0.020	0.000	0.000	0.000	0.000
431	B	614	TYR	-1	-0.911	-0.962	40.919	-0.010	-0.010	0.000	0.000	0.000	0.000
432	B	615	ARG	1	0.830	0.893	38.355	0.024	0.024	0.000	0.000	0.000	0.000
433	B	616	ILE	0	-0.046	-0.026	33.944	0.001	0.001	0.000	0.000	0.000	0.000
434	B	617	ASP	-1	-0.809	-0.913	32.329	-0.048	-0.048	0.000	0.000	0.000	0.000
435	B	618	SER	0	-0.050	-0.070	31.424	0.001	0.001	0.000	0.000	0.000	0.000
436	B	619	SER	0	-0.034	0.006	29.464	-0.005	-0.005	0.000	0.000	0.000	0.000
437	B	620	TYR	0	-0.004	-0.012	20.836	-0.002	-0.002	0.000	0.000	0.000	0.000
438	B	621	GLU	-1	-0.797	-0.892	24.853	-0.062	-0.062	0.000	0.000	0.000	0.000
439	B	622	VAL	0	-0.005	0.001	18.528	0.004	0.004	0.000	0.000	0.000	0.000
440	B	623	TYR	0	0.006	-0.028	20.687	0.001	0.001	0.000	0.000	0.000	0.000
441	B	624	PRO	0	-0.049	-0.021	18.134	-0.006	-0.006	0.000	0.000	0.000	0.000
442	B	638	HIS	0	-0.049	-0.050	40.600	0.000	0.000	0.000	0.000	0.000	0.000
443	B	639	GLY	0	0.058	0.041	41.892	-0.001	-0.001	0.000	0.000	0.000	0.000
444	B	640	ILE	0	0.043	0.014	36.275	-0.001	-0.001	0.000	0.000	0.000	0.000
445	B	641	ASN	0	-0.084	-0.033	35.051	0.002	0.002	0.000	0.000	0.000	0.000
446	B	642	ILE	0	-0.004	-0.002	30.367	-0.002	-0.002	0.000	0.000	0.000	0.000
447	B	643	THR	0	0.019	0.027	33.728	0.002	0.002	0.000	0.000	0.000	0.000
448	B	644	CYS	0	-0.036	-0.013	31.947	0.001	0.001	0.000	0.000	0.000	0.000
449	B	645	THR	0	0.013	-0.016	27.465	-0.004	-0.004	0.000	0.000	0.000	0.000
450	B	646	LYS	1	0.866	0.935	28.187	-0.023	-0.023	0.000	0.000	0.000	0.000
451	B	647	TRP	0	-0.019	-0.006	21.725	-0.007	-0.007	0.000	0.000	0.000	0.000
452	B	648	ASN	0	0.021	0.028	27.296	0.003	0.003	0.000	0.000	0.000	0.000
453	B	649	GLU	-1	-0.850	-0.937	25.610	0.050	0.050	0.000	0.000	0.000	0.000
454	B	650	THR	0	-0.014	-0.014	27.299	0.003	0.003	0.000	0.000	0.000	0.000
455	B	651	SER	0	-0.019	-0.054	25.619	-0.004	-0.004	0.000	0.000	0.000	0.000
456	B	652	ALA	0	0.028	0.026	27.203	-0.004	-0.004	0.000	0.000	0.000	0.000
457	B	653	GLY	0	0.048	0.003	29.330	-0.004	-0.004	0.000	0.000	0.000	0.000
458	B	654	GLY	0	0.041	0.030	25.426	0.000	0.000	0.000	0.000	0.000	0.000
459	B	655	LYS	1	0.739	0.855	22.249	0.039	0.039	0.000	0.000	0.000	0.000
460	B	656	CYS	0	-0.055	-0.018	25.742	-0.007	-0.007	0.000	0.000	0.000	0.000
461	B	657	TYR	0	-0.039	-0.033	26.747	0.006	0.006	0.000	0.000	0.000	0.000
462	B	658	ALA	0	0.031	0.022	28.989	-0.004	-0.004	0.000	0.000	0.000	0.000
463	B	659	PHE	0	0.005	-0.027	30.398	0.003	0.003	0.000	0.000	0.000	0.000
464	B	660	SER	0	0.047	0.037	32.465	-0.003	-0.003	0.000	0.000	0.000	0.000
465	B	661	ASN	0	-0.018	0.012	34.777	0.002	0.002	0.000	0.000	0.000	0.000
466	B	662	SER	0	0.070	0.022	36.949	0.000	0.000	0.000	0.000	0.000	0.000
467	B	663	ALA	0	-0.012	-0.004	39.973	0.001	0.001	0.000	0.000	0.000	0.000
468	B	664	GLY	0	0.084	0.052	40.856	0.000	0.000	0.000	0.000	0.000	0.000
469	B	665	LEU	0	-0.076	-0.025	39.430	0.000	0.000	0.000	0.000	0.000	0.000
470	B	666	LEU	0	-0.006	0.010	35.813	0.000	0.000	0.000	0.000	0.000	0.000
471	B	667	THR	0	-0.017	-0.005	33.573	-0.002	-0.002	0.000	0.000	0.000	0.000
472	B	668	LEU	0	-0.012	-0.024	32.903	0.003	0.003	0.000	0.000	0.000	0.000
473	B	669	GLU	-1	-0.874	-0.909	28.548	-0.037	-0.037	0.000	0.000	0.000	0.000
474	B	670	TYR	0	0.011	0.003	27.249	0.003	0.003	0.000	0.000	0.000	0.000
475	B	671	LEU	0	0.000	0.004	21.702	-0.004	-0.004	0.000	0.000	0.000	0.000
476	B	672	SER	0	-0.055	-0.045	24.327	-0.001	-0.001	0.000	0.000	0.000	0.000
477	B	673	LEU	0	0.019	0.022	23.859	-0.007	-0.007	0.000	0.000	0.000	0.000
478	B	674	GLU	-1	-0.850	-0.867	25.764	-0.050	-0.050	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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