FMO DATABASE

FMODB ID: J3NR9

Calculation Name: 3HAG-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HAG

Chain ID: A

ChEMBL ID:

UniProt ID: Q9IVZ8

Base Structure: X-ray

Registration Date: 2023-06-19

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	488
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8147640.599123
FMO2-HF: Nuclear repulsion	7964339.611373
FMO2-HF: Total energy	-183300.98775
FMO2-MP2: Total energy	-183842.526478

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

Interactive mode: IFIE and PIEDA for fragment #1(A:118:ASP)

Summations of interaction energy for fragment #1(A:118:ASP)

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.
20.508	22.234	-0.017	-0.82	-0.888	0.002

Interaction energy analysis for fragmet #1(A:118:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.952 / q_NPA : -0.972

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	120	ALA	0	-0.005	0.004	3.870	-2.685	-0.959	-0.017	-0.820	-0.888	0.002
4	A	121	PRO	0	-0.021	-0.002	5.696	-2.119	-2.119	0.000	0.000	0.000	0.000
5	A	122	VAL	0	-0.011	-0.014	8.727	-0.414	-0.414	0.000	0.000	0.000	0.000
6	A	123	PRO	0	-0.031	-0.023	11.914	-0.390	-0.390	0.000	0.000	0.000	0.000
7	A	124	ASP	-1	-0.883	-0.921	14.075	14.174	14.174	0.000	0.000	0.000	0.000
8	A	125	VAL	0	-0.057	-0.053	15.738	0.768	0.768	0.000	0.000	0.000	0.000
9	A	126	ASP	-1	-0.881	-0.937	17.602	13.275	13.275	0.000	0.000	0.000	0.000
10	A	127	SER	0	-0.012	0.011	18.582	-0.302	-0.302	0.000	0.000	0.000	0.000
11	A	128	ARG	1	0.894	0.934	13.642	-17.151	-17.151	0.000	0.000	0.000	0.000
12	A	129	GLY	0	-0.011	0.002	21.017	-0.478	-0.478	0.000	0.000	0.000	0.000
13	A	130	ALA	0	-0.023	-0.013	22.427	-0.547	-0.547	0.000	0.000	0.000	0.000
14	A	131	ILE	0	-0.014	0.004	20.847	0.658	0.658	0.000	0.000	0.000	0.000
15	A	132	LEU	0	-0.017	-0.003	20.252	0.696	0.696	0.000	0.000	0.000	0.000
16	A	133	ARG	1	0.803	0.882	21.699	-12.412	-12.412	0.000	0.000	0.000	0.000
17	A	134	ARG	1	0.785	0.860	22.521	-10.721	-10.721	0.000	0.000	0.000	0.000
18	A	135	GLN	0	-0.042	-0.023	25.150	-0.427	-0.427	0.000	0.000	0.000	0.000
19	A	136	TYR	0	-0.014	-0.043	27.714	0.127	0.127	0.000	0.000	0.000	0.000
20	A	137	ASN	0	0.001	-0.010	30.792	0.076	0.076	0.000	0.000	0.000	0.000
21	A	138	LEU	0	0.005	0.019	33.582	0.038	0.038	0.000	0.000	0.000	0.000
22	A	139	SER	0	-0.001	-0.028	36.607	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	140	THR	0	-0.033	-0.016	40.294	0.025	0.025	0.000	0.000	0.000	0.000
24	A	141	SER	0	-0.001	-0.035	43.611	0.111	0.111	0.000	0.000	0.000	0.000
25	A	142	PRO	0	-0.055	-0.014	46.282	0.011	0.011	0.000	0.000	0.000	0.000
26	A	143	LEU	0	0.027	0.022	47.603	-0.119	-0.119	0.000	0.000	0.000	0.000
27	A	144	THR	0	0.047	0.014	50.799	-0.079	-0.079	0.000	0.000	0.000	0.000
28	A	145	SER	0	0.036	0.014	54.633	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	146	THR	0	-0.001	-0.002	57.874	-0.009	-0.009	0.000	0.000	0.000	0.000
30	A	147	ILE	0	0.023	0.016	60.506	-0.067	-0.067	0.000	0.000	0.000	0.000
31	A	148	ALA	0	-0.008	-0.002	61.936	-0.084	-0.084	0.000	0.000	0.000	0.000
32	A	149	THR	0	0.010	0.014	63.244	-0.039	-0.039	0.000	0.000	0.000	0.000
33	A	150	GLY	0	0.034	0.029	64.012	-0.071	-0.071	0.000	0.000	0.000	0.000
34	A	151	THR	0	-0.053	-0.055	63.065	0.065	0.065	0.000	0.000	0.000	0.000
35	A	152	ASN	0	-0.019	-0.009	60.019	0.126	0.126	0.000	0.000	0.000	0.000
36	A	153	LEU	0	-0.017	0.005	58.268	-0.027	-0.027	0.000	0.000	0.000	0.000
37	A	154	VAL	0	0.066	0.028	52.475	0.093	0.093	0.000	0.000	0.000	0.000
38	A	155	LEU	0	-0.082	-0.037	52.405	-0.055	-0.055	0.000	0.000	0.000	0.000
39	A	156	TYR	0	-0.051	-0.057	44.242	0.087	0.087	0.000	0.000	0.000	0.000
40	A	157	ALA	0	0.029	0.012	48.046	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	158	ALA	0	-0.006	0.003	44.139	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	159	PRO	0	0.064	0.047	43.137	0.021	0.021	0.000	0.000	0.000	0.000
43	A	160	LEU	0	-0.019	-0.012	37.699	0.155	0.155	0.000	0.000	0.000	0.000
44	A	161	SER	0	0.023	0.011	37.375	0.086	0.086	0.000	0.000	0.000	0.000
45	A	162	SER	0	0.024	-0.003	33.533	-0.057	-0.057	0.000	0.000	0.000	0.000
46	A	163	LEU	0	0.015	0.000	35.381	0.097	0.097	0.000	0.000	0.000	0.000
47	A	164	LEU	0	0.022	0.022	38.364	-0.202	-0.202	0.000	0.000	0.000	0.000
48	A	165	PRO	0	0.069	0.037	40.206	0.110	0.110	0.000	0.000	0.000	0.000
49	A	166	LEU	0	-0.022	0.002	38.619	-0.167	-0.167	0.000	0.000	0.000	0.000
50	A	167	GLN	0	0.008	-0.001	41.537	-0.041	-0.041	0.000	0.000	0.000	0.000
51	A	168	ASP	-1	-0.817	-0.874	44.726	6.413	6.413	0.000	0.000	0.000	0.000
52	A	169	GLY	0	-0.004	0.006	47.582	0.020	0.020	0.000	0.000	0.000	0.000
53	A	170	THR	0	-0.023	-0.015	44.091	-0.093	-0.093	0.000	0.000	0.000	0.000
54	A	171	ASN	0	-0.022	-0.010	41.460	-0.064	-0.064	0.000	0.000	0.000	0.000
55	A	172	THR	0	0.014	-0.020	35.849	-0.047	-0.047	0.000	0.000	0.000	0.000
56	A	173	HIS	0	-0.007	0.004	35.358	0.278	0.278	0.000	0.000	0.000	0.000
57	A	174	ILE	0	0.031	0.012	29.754	0.026	0.026	0.000	0.000	0.000	0.000
58	A	175	MET	0	-0.027	0.019	30.878	0.259	0.259	0.000	0.000	0.000	0.000
59	A	176	ALA	0	0.048	0.022	32.306	0.083	0.083	0.000	0.000	0.000	0.000
60	A	177	THR	0	-0.054	-0.052	30.950	-0.016	-0.016	0.000	0.000	0.000	0.000
61	A	178	GLU	-1	-0.803	-0.851	27.057	11.331	11.331	0.000	0.000	0.000	0.000
62	A	179	ALA	0	0.014	0.002	29.002	0.161	0.161	0.000	0.000	0.000	0.000
63	A	180	SER	0	-0.006	-0.002	30.852	0.084	0.084	0.000	0.000	0.000	0.000
64	A	181	ASN	0	-0.057	-0.024	28.440	-0.188	-0.188	0.000	0.000	0.000	0.000
65	A	182	TYR	0	0.009	0.004	24.253	0.499	0.499	0.000	0.000	0.000	0.000
66	A	183	ALA	0	0.040	0.023	30.222	-0.296	-0.296	0.000	0.000	0.000	0.000
67	A	184	GLN	0	-0.007	-0.001	31.228	-0.042	-0.042	0.000	0.000	0.000	0.000
68	A	185	TYR	0	-0.070	-0.053	30.285	0.492	0.492	0.000	0.000	0.000	0.000
69	A	186	ARG	1	0.897	0.932	27.561	-10.490	-10.490	0.000	0.000	0.000	0.000
70	A	187	VAL	0	0.006	0.010	30.659	0.284	0.284	0.000	0.000	0.000	0.000
71	A	188	VAL	0	-0.034	-0.016	27.491	-0.110	-0.110	0.000	0.000	0.000	0.000
72	A	189	ARG	1	0.854	0.896	26.296	-10.886	-10.886	0.000	0.000	0.000	0.000
73	A	190	ALA	0	0.062	0.030	32.618	0.062	0.062	0.000	0.000	0.000	0.000
74	A	191	THR	0	-0.065	-0.034	35.694	-0.077	-0.077	0.000	0.000	0.000	0.000
75	A	192	ILE	0	0.042	0.043	37.749	0.104	0.104	0.000	0.000	0.000	0.000
76	A	193	ARG	1	0.837	0.892	36.422	-8.196	-8.196	0.000	0.000	0.000	0.000
77	A	194	TYR	0	0.044	0.022	42.227	-0.042	-0.042	0.000	0.000	0.000	0.000
78	A	195	ARG	1	0.905	0.939	38.193	-7.829	-7.829	0.000	0.000	0.000	0.000
79	A	196	PRO	0	-0.015	-0.004	45.803	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	197	LEU	0	-0.037	-0.022	47.226	0.110	0.110	0.000	0.000	0.000	0.000
81	A	198	VAL	0	-0.035	0.014	50.735	-0.086	-0.086	0.000	0.000	0.000	0.000
82	A	199	PRO	0	-0.001	0.018	53.877	0.055	0.055	0.000	0.000	0.000	0.000
83	A	200	SER	0	0.005	-0.031	56.065	-0.064	-0.064	0.000	0.000	0.000	0.000
84	A	201	ALA	0	-0.002	0.021	57.786	-0.054	-0.054	0.000	0.000	0.000	0.000
85	A	202	VAL	0	-0.032	-0.009	58.508	-0.104	-0.104	0.000	0.000	0.000	0.000
86	A	203	GLY	0	0.048	0.020	59.249	0.093	0.093	0.000	0.000	0.000	0.000
87	A	204	GLY	0	0.016	0.002	61.419	-0.030	-0.030	0.000	0.000	0.000	0.000
88	A	205	TYR	0	-0.047	-0.017	55.184	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	206	ALA	0	0.032	0.013	56.472	0.021	0.021	0.000	0.000	0.000	0.000
90	A	207	ILE	0	-0.003	-0.006	50.838	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	208	SER	0	-0.017	-0.030	51.597	0.049	0.049	0.000	0.000	0.000	0.000
92	A	209	ILE	0	-0.003	0.007	45.196	0.031	0.031	0.000	0.000	0.000	0.000
93	A	210	SER	0	-0.007	-0.015	47.917	-0.075	-0.075	0.000	0.000	0.000	0.000
94	A	211	PHE	0	0.001	-0.012	41.722	0.087	0.087	0.000	0.000	0.000	0.000
95	A	212	TRP	0	0.063	0.026	46.455	-0.091	-0.091	0.000	0.000	0.000	0.000
96	A	213	PRO	0	-0.006	-0.005	43.986	0.082	0.082	0.000	0.000	0.000	0.000
97	A	214	GLN	0	-0.013	0.011	45.079	-0.024	-0.024	0.000	0.000	0.000	0.000
98	A	215	THR	0	0.001	-0.024	45.076	-0.099	-0.099	0.000	0.000	0.000	0.000
99	A	216	THR	0	-0.031	-0.020	47.684	-0.057	-0.057	0.000	0.000	0.000	0.000
100	A	217	THR	0	-0.073	-0.026	50.298	-0.169	-0.169	0.000	0.000	0.000	0.000
101	A	218	THR	0	0.016	0.014	52.467	0.103	0.103	0.000	0.000	0.000	0.000
102	A	219	PRO	0	-0.013	0.001	52.097	-0.099	-0.099	0.000	0.000	0.000	0.000
103	A	220	THR	0	0.033	0.011	54.820	-0.030	-0.030	0.000	0.000	0.000	0.000
104	A	221	SER	0	-0.018	-0.001	58.211	-0.083	-0.083	0.000	0.000	0.000	0.000
105	A	222	VAL	0	0.039	0.010	55.621	0.068	0.068	0.000	0.000	0.000	0.000
106	A	223	ASP	-1	-0.800	-0.888	57.702	5.108	5.108	0.000	0.000	0.000	0.000
107	A	224	MET	0	0.013	0.010	57.784	0.097	0.097	0.000	0.000	0.000	0.000
108	A	225	ASN	0	-0.060	-0.051	58.105	0.080	0.080	0.000	0.000	0.000	0.000
109	A	226	SER	0	0.003	0.012	57.654	0.000	0.000	0.000	0.000	0.000	0.000
110	A	227	ILE	0	-0.004	-0.004	52.612	0.096	0.096	0.000	0.000	0.000	0.000
111	A	228	THR	0	-0.037	-0.030	53.716	0.135	0.135	0.000	0.000	0.000	0.000
112	A	229	SER	0	-0.057	-0.040	55.543	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	230	THR	0	-0.047	-0.006	51.039	0.046	0.046	0.000	0.000	0.000	0.000
114	A	231	ASP	-1	-0.850	-0.914	47.272	6.657	6.657	0.000	0.000	0.000	0.000
115	A	232	VAL	0	-0.015	-0.001	43.939	0.096	0.096	0.000	0.000	0.000	0.000
116	A	233	ARG	1	0.883	0.951	47.207	-5.999	-5.999	0.000	0.000	0.000	0.000
117	A	234	ILE	0	-0.004	-0.006	46.639	0.055	0.055	0.000	0.000	0.000	0.000
118	A	235	LEU	0	0.003	0.002	49.459	-0.044	-0.044	0.000	0.000	0.000	0.000
119	A	236	VAL	0	-0.031	-0.017	49.402	0.057	0.057	0.000	0.000	0.000	0.000
120	A	237	GLN	0	0.036	0.017	52.375	-0.166	-0.166	0.000	0.000	0.000	0.000
121	A	238	PRO	0	0.025	0.002	53.731	0.108	0.108	0.000	0.000	0.000	0.000
122	A	239	GLY	0	-0.010	0.007	53.125	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	240	ILE	0	-0.040	-0.009	50.329	0.098	0.098	0.000	0.000	0.000	0.000
124	A	241	ALA	0	0.006	-0.006	45.191	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	242	SER	0	-0.064	-0.026	45.564	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	243	GLU	-1	-0.843	-0.915	39.194	8.123	8.123	0.000	0.000	0.000	0.000
127	A	244	LEU	0	0.018	0.010	41.983	-0.137	-0.137	0.000	0.000	0.000	0.000
128	A	245	VAL	0	-0.018	-0.005	37.038	0.124	0.124	0.000	0.000	0.000	0.000
129	A	246	ILE	0	0.009	0.014	38.824	-0.181	-0.181	0.000	0.000	0.000	0.000
130	A	247	PRO	0	0.012	0.005	38.120	0.241	0.241	0.000	0.000	0.000	0.000
131	A	248	SER	0	0.047	0.014	33.563	-0.016	-0.016	0.000	0.000	0.000	0.000
132	A	249	GLU	-1	-0.816	-0.879	36.365	7.362	7.362	0.000	0.000	0.000	0.000
133	A	250	ARG	1	0.793	0.857	38.766	-7.002	-7.002	0.000	0.000	0.000	0.000
134	A	251	LEU	0	-0.042	-0.009	34.470	-0.072	-0.072	0.000	0.000	0.000	0.000
135	A	252	HIS	0	-0.051	-0.036	32.401	0.317	0.317	0.000	0.000	0.000	0.000
136	A	253	TYR	0	-0.056	-0.034	36.677	0.014	0.014	0.000	0.000	0.000	0.000
137	A	254	ARG	0	-0.019	0.003	39.582	-0.197	-0.197	0.000	0.000	0.000	0.000
138	A	255	ASN	0	0.013	0.000	37.157	0.122	0.122	0.000	0.000	0.000	0.000
139	A	256	GLN	0	-0.024	-0.014	32.508	0.449	0.449	0.000	0.000	0.000	0.000
140	A	257	GLY	0	0.028	0.014	33.280	0.303	0.303	0.000	0.000	0.000	0.000
141	A	258	TRP	0	-0.111	-0.059	27.179	0.222	0.222	0.000	0.000	0.000	0.000
142	A	259	ARG	1	0.867	0.926	34.073	-7.994	-7.994	0.000	0.000	0.000	0.000
143	A	260	SER	0	-0.022	-0.037	34.774	0.380	0.380	0.000	0.000	0.000	0.000
144	A	261	VAL	0	-0.056	-0.040	32.447	-0.082	-0.082	0.000	0.000	0.000	0.000
145	A	262	GLU	-1	-0.752	-0.814	35.828	7.468	7.468	0.000	0.000	0.000	0.000
146	A	263	THR	0	-0.029	-0.027	38.782	-0.062	-0.062	0.000	0.000	0.000	0.000
147	A	264	SER	0	-0.050	-0.054	42.214	-0.196	-0.196	0.000	0.000	0.000	0.000
148	A	265	GLY	0	-0.011	-0.001	43.887	0.091	0.091	0.000	0.000	0.000	0.000
149	A	266	VAL	0	-0.049	-0.012	41.231	0.025	0.025	0.000	0.000	0.000	0.000
150	A	267	ALA	0	0.024	0.012	44.568	-0.091	-0.091	0.000	0.000	0.000	0.000
151	A	268	GLU	-1	-0.768	-0.883	44.559	6.617	6.617	0.000	0.000	0.000	0.000
152	A	269	GLU	-1	-0.767	-0.858	43.760	7.215	7.215	0.000	0.000	0.000	0.000
153	A	270	GLU	-1	-0.890	-0.936	39.314	8.069	8.069	0.000	0.000	0.000	0.000
154	A	271	ALA	0	0.024	0.031	39.323	0.247	0.247	0.000	0.000	0.000	0.000
155	A	272	THR	0	-0.068	-0.013	39.382	0.153	0.153	0.000	0.000	0.000	0.000
156	A	273	SER	0	-0.023	-0.018	37.249	0.038	0.038	0.000	0.000	0.000	0.000
157	A	274	GLY	0	0.048	0.021	39.604	0.031	0.031	0.000	0.000	0.000	0.000
158	A	275	LEU	0	-0.003	0.004	43.077	0.083	0.083	0.000	0.000	0.000	0.000
159	A	276	VAL	0	-0.016	-0.010	41.915	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	277	MET	0	-0.034	-0.018	45.278	-0.086	-0.086	0.000	0.000	0.000	0.000
161	A	278	LEU	0	-0.021	-0.002	47.931	0.046	0.046	0.000	0.000	0.000	0.000
162	A	279	CYS	0	0.008	0.005	49.881	-0.082	-0.082	0.000	0.000	0.000	0.000
163	A	280	ILE	0	-0.018	-0.004	53.589	0.064	0.064	0.000	0.000	0.000	0.000
164	A	281	HIS	0	0.030	0.025	56.235	0.039	0.039	0.000	0.000	0.000	0.000
165	A	282	GLY	0	0.016	0.009	59.338	0.017	0.017	0.000	0.000	0.000	0.000
166	A	283	SER	0	-0.029	-0.034	61.841	0.029	0.029	0.000	0.000	0.000	0.000
167	A	284	PRO	0	-0.033	-0.004	59.250	-0.021	-0.021	0.000	0.000	0.000	0.000
168	A	285	VAL	0	0.023	0.007	61.393	-0.040	-0.040	0.000	0.000	0.000	0.000
169	A	286	ASN	0	-0.011	-0.013	62.819	0.075	0.075	0.000	0.000	0.000	0.000
170	A	287	SER	0	0.036	0.007	63.846	-0.118	-0.118	0.000	0.000	0.000	0.000
171	A	288	TYR	0	0.009	-0.010	61.850	-0.078	-0.078	0.000	0.000	0.000	0.000
172	A	289	THR	0	-0.032	-0.018	66.849	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	290	ASN	0	-0.036	0.008	68.568	-0.048	-0.048	0.000	0.000	0.000	0.000
174	A	291	THR	0	-0.010	0.000	66.239	-0.067	-0.067	0.000	0.000	0.000	0.000
175	A	292	PRO	0	0.024	0.003	64.949	0.078	0.078	0.000	0.000	0.000	0.000
176	A	293	TYR	0	-0.035	-0.041	55.291	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	294	THR	0	-0.008	0.003	59.870	0.081	0.081	0.000	0.000	0.000	0.000
178	A	295	GLY	0	-0.004	-0.005	57.319	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	296	ALA	0	-0.009	-0.005	51.721	0.033	0.033	0.000	0.000	0.000	0.000
180	A	297	LEU	0	0.031	0.019	52.955	-0.035	-0.035	0.000	0.000	0.000	0.000
181	A	298	GLY	0	0.062	0.011	49.211	0.011	0.011	0.000	0.000	0.000	0.000
182	A	299	LEU	0	-0.066	-0.008	42.929	-0.054	-0.054	0.000	0.000	0.000	0.000
183	A	300	LEU	0	0.022	0.017	43.344	0.017	0.017	0.000	0.000	0.000	0.000
184	A	301	ASP	-1	-0.826	-0.892	39.442	7.882	7.882	0.000	0.000	0.000	0.000
185	A	302	PHE	0	0.023	0.001	37.595	-0.006	-0.006	0.000	0.000	0.000	0.000
186	A	303	ALA	0	-0.024	-0.005	34.012	0.228	0.228	0.000	0.000	0.000	0.000
187	A	304	LEU	0	0.002	-0.002	33.139	-0.129	-0.129	0.000	0.000	0.000	0.000
188	A	305	GLU	-1	-0.773	-0.862	26.435	11.575	11.575	0.000	0.000	0.000	0.000
189	A	306	LEU	0	-0.008	-0.001	28.392	-0.259	-0.259	0.000	0.000	0.000	0.000
190	A	307	GLU	-1	-0.817	-0.887	25.000	12.120	12.120	0.000	0.000	0.000	0.000
191	A	308	PHE	0	0.035	0.012	25.727	-0.510	-0.510	0.000	0.000	0.000	0.000
192	A	309	ARG	1	0.980	0.990	25.266	-10.072	-10.072	0.000	0.000	0.000	0.000
193	A	310	ASN	0	0.018	-0.002	26.146	0.564	0.564	0.000	0.000	0.000	0.000
194	A	311	LEU	0	0.028	0.033	24.316	-0.246	-0.246	0.000	0.000	0.000	0.000
195	A	312	THR	0	-0.060	-0.048	27.634	-0.307	-0.307	0.000	0.000	0.000	0.000
196	A	313	PRO	0	0.005	0.004	29.147	-0.113	-0.113	0.000	0.000	0.000	0.000
197	A	314	GLY	0	0.013	-0.004	30.949	-0.229	-0.229	0.000	0.000	0.000	0.000
198	A	315	ASN	0	-0.032	-0.001	33.653	-0.404	-0.404	0.000	0.000	0.000	0.000
199	A	316	THR	0	0.006	0.015	35.512	-0.153	-0.153	0.000	0.000	0.000	0.000
200	A	317	ASN	0	-0.007	0.006	36.911	0.182	0.182	0.000	0.000	0.000	0.000
201	A	318	THR	0	0.027	0.004	34.379	0.054	0.054	0.000	0.000	0.000	0.000
202	A	319	ARG	1	0.902	0.989	37.305	-7.610	-7.610	0.000	0.000	0.000	0.000
203	A	320	VAL	0	0.008	0.013	40.080	-0.054	-0.054	0.000	0.000	0.000	0.000
204	A	321	SER	0	-0.002	-0.001	42.640	-0.039	-0.039	0.000	0.000	0.000	0.000
205	A	322	ARG	1	0.821	0.904	46.293	-6.449	-6.449	0.000	0.000	0.000	0.000
206	A	323	TYR	0	-0.001	-0.002	48.594	-0.030	-0.030	0.000	0.000	0.000	0.000
207	A	324	SER	0	0.016	-0.001	52.158	-0.017	-0.017	0.000	0.000	0.000	0.000
208	A	325	SER	0	-0.046	-0.023	55.138	-0.033	-0.033	0.000	0.000	0.000	0.000
209	A	326	SER	0	-0.003	-0.009	58.889	0.031	0.031	0.000	0.000	0.000	0.000
210	A	327	ALA	0	0.020	0.015	61.655	-0.046	-0.046	0.000	0.000	0.000	0.000
211	A	328	ARG	1	0.830	0.905	65.024	-4.457	-4.457	0.000	0.000	0.000	0.000
212	A	329	HIS	0	0.006	0.024	61.773	0.011	0.011	0.000	0.000	0.000	0.000
213	A	330	LYS	1	0.857	0.907	66.003	-4.447	-4.447	0.000	0.000	0.000	0.000
214	A	331	LEU	0	-0.018	0.003	63.416	0.057	0.057	0.000	0.000	0.000	0.000
215	A	332	ARG	1	0.893	0.948	66.907	-4.731	-4.731	0.000	0.000	0.000	0.000
216	A	333	ARG	1	0.892	0.946	67.792	-4.325	-4.325	0.000	0.000	0.000	0.000
217	A	334	GLY	0	0.071	0.053	67.691	-0.050	-0.050	0.000	0.000	0.000	0.000
218	A	335	PRO	0	-0.037	-0.033	67.921	-0.060	-0.060	0.000	0.000	0.000	0.000
219	A	336	ASP	-1	-0.827	-0.884	65.555	4.772	4.772	0.000	0.000	0.000	0.000
220	A	337	GLY	0	-0.062	-0.034	69.294	-0.025	-0.025	0.000	0.000	0.000	0.000
221	A	338	THR	0	-0.064	-0.052	64.393	0.028	0.028	0.000	0.000	0.000	0.000
222	A	339	ALA	0	-0.020	-0.017	63.824	-0.055	-0.055	0.000	0.000	0.000	0.000
223	A	340	GLU	-1	-0.857	-0.938	63.279	4.934	4.934	0.000	0.000	0.000	0.000
224	A	341	LEU	0	-0.056	-0.038	60.163	-0.056	-0.056	0.000	0.000	0.000	0.000
225	A	342	THR	0	-0.012	-0.010	61.762	0.045	0.045	0.000	0.000	0.000	0.000
226	A	343	THR	0	0.010	-0.031	58.720	0.005	0.005	0.000	0.000	0.000	0.000
227	A	344	THR	0	0.051	0.036	59.541	0.067	0.067	0.000	0.000	0.000	0.000
228	A	345	ALA	0	-0.015	0.015	55.740	0.090	0.090	0.000	0.000	0.000	0.000
229	A	346	ALA	0	0.030	0.016	54.814	0.125	0.125	0.000	0.000	0.000	0.000
230	A	347	THR	0	-0.051	-0.050	55.815	0.000	0.000	0.000	0.000	0.000	0.000
231	A	348	ARG	1	0.829	0.911	46.247	-6.640	-6.640	0.000	0.000	0.000	0.000
232	A	349	PHE	0	0.001	-0.005	50.671	0.023	0.023	0.000	0.000	0.000	0.000
233	A	350	MET	0	-0.010	0.034	52.931	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	351	LYS	1	0.777	0.893	52.770	-5.957	-5.957	0.000	0.000	0.000	0.000
235	A	352	ASP	-1	-0.749	-0.886	51.922	6.149	6.149	0.000	0.000	0.000	0.000
236	A	353	LEU	0	-0.023	-0.011	47.039	-0.065	-0.065	0.000	0.000	0.000	0.000
237	A	354	HIS	0	-0.097	-0.055	51.114	0.095	0.095	0.000	0.000	0.000	0.000
238	A	355	PHE	0	-0.018	-0.014	54.058	-0.108	-0.108	0.000	0.000	0.000	0.000
239	A	356	THR	0	-0.084	-0.055	56.219	0.074	0.074	0.000	0.000	0.000	0.000
240	A	357	GLY	0	0.035	0.016	58.671	-0.063	-0.063	0.000	0.000	0.000	0.000
241	A	358	THR	0	-0.058	-0.008	58.985	-0.005	-0.005	0.000	0.000	0.000	0.000
242	A	359	ASN	0	-0.049	-0.049	61.690	-0.101	-0.101	0.000	0.000	0.000	0.000
243	A	360	ASP	-1	-0.912	-0.950	64.620	4.781	4.781	0.000	0.000	0.000	0.000
244	A	361	VAL	0	-0.064	-0.038	65.565	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	362	GLY	0	-0.014	-0.007	65.811	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	363	GLU	-1	-0.841	-0.888	60.218	5.219	5.219	0.000	0.000	0.000	0.000
247	A	364	VAL	0	-0.015	-0.011	57.794	0.014	0.014	0.000	0.000	0.000	0.000
248	A	365	GLY	0	0.009	0.007	55.367	0.035	0.035	0.000	0.000	0.000	0.000
249	A	366	ARG	1	0.846	0.903	48.095	-6.381	-6.381	0.000	0.000	0.000	0.000
250	A	367	GLY	0	0.065	0.042	49.266	0.160	0.160	0.000	0.000	0.000	0.000
251	A	368	ILE	0	-0.019	-0.014	48.828	-0.148	-0.148	0.000	0.000	0.000	0.000
252	A	369	ALA	0	0.008	0.013	48.668	0.165	0.165	0.000	0.000	0.000	0.000
253	A	370	LEU	0	0.020	0.020	48.490	-0.096	-0.096	0.000	0.000	0.000	0.000
254	A	371	THR	0	-0.038	-0.026	50.517	-0.043	-0.043	0.000	0.000	0.000	0.000
255	A	372	LEU	0	0.009	0.016	51.099	-0.011	-0.011	0.000	0.000	0.000	0.000
256	A	373	PHE	0	-0.001	-0.004	55.265	-0.044	-0.044	0.000	0.000	0.000	0.000
257	A	374	ASN	0	-0.035	-0.022	56.594	0.070	0.070	0.000	0.000	0.000	0.000
258	A	375	LEU	0	0.076	0.023	60.343	-0.038	-0.038	0.000	0.000	0.000	0.000
259	A	376	ALA	0	0.054	0.024	64.195	0.032	0.032	0.000	0.000	0.000	0.000
260	A	377	ASP	-1	-0.765	-0.870	65.630	4.823	4.823	0.000	0.000	0.000	0.000
261	A	378	THR	0	-0.052	-0.030	67.866	-0.013	-0.013	0.000	0.000	0.000	0.000
262	A	379	LEU	0	0.001	-0.002	68.132	-0.057	-0.057	0.000	0.000	0.000	0.000
263	A	380	LEU	0	-0.011	0.011	64.272	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	381	GLY	0	-0.009	-0.005	68.128	0.005	0.005	0.000	0.000	0.000	0.000
265	A	382	GLY	0	-0.020	-0.003	70.976	-0.056	-0.056	0.000	0.000	0.000	0.000
266	A	383	LEU	0	-0.033	-0.009	64.737	0.015	0.015	0.000	0.000	0.000	0.000
267	A	384	PRO	0	0.022	0.003	67.994	-0.003	-0.003	0.000	0.000	0.000	0.000
268	A	385	THR	0	0.037	0.012	66.374	0.052	0.052	0.000	0.000	0.000	0.000
269	A	386	GLU	-1	-0.834	-0.909	62.828	5.050	5.050	0.000	0.000	0.000	0.000
270	A	387	LEU	0	0.009	0.005	62.294	0.089	0.089	0.000	0.000	0.000	0.000
271	A	388	ILE	0	-0.006	-0.006	62.228	0.087	0.087	0.000	0.000	0.000	0.000
272	A	389	SER	0	-0.023	-0.040	62.289	0.045	0.045	0.000	0.000	0.000	0.000
273	A	390	SER	0	-0.027	-0.014	57.313	0.087	0.087	0.000	0.000	0.000	0.000
274	A	391	ALA	0	-0.017	-0.018	56.221	0.100	0.100	0.000	0.000	0.000	0.000
275	A	392	GLY	0	0.038	0.019	58.189	0.008	0.008	0.000	0.000	0.000	0.000
276	A	393	GLY	0	-0.010	-0.010	61.320	-0.042	-0.042	0.000	0.000	0.000	0.000
277	A	394	GLN	0	-0.041	-0.031	57.422	0.086	0.086	0.000	0.000	0.000	0.000
278	A	395	LEU	0	0.009	0.006	51.175	0.094	0.094	0.000	0.000	0.000	0.000
279	A	396	PHE	0	-0.028	0.012	54.954	-0.102	-0.102	0.000	0.000	0.000	0.000
280	A	397	TYR	0	-0.011	-0.036	48.968	0.097	0.097	0.000	0.000	0.000	0.000
281	A	398	SER	0	-0.024	-0.022	53.498	-0.123	-0.123	0.000	0.000	0.000	0.000
282	A	399	ARG	1	0.863	0.915	53.475	-5.552	-5.552	0.000	0.000	0.000	0.000
283	A	400	PRO	0	0.006	0.022	54.142	-0.130	-0.130	0.000	0.000	0.000	0.000
284	A	401	VAL	0	0.034	0.006	57.152	0.004	0.004	0.000	0.000	0.000	0.000
285	A	402	VAL	0	-0.022	0.009	60.817	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	403	SER	0	0.034	0.008	63.087	-0.101	-0.101	0.000	0.000	0.000	0.000
287	A	404	ALA	0	0.015	-0.001	66.094	0.006	0.006	0.000	0.000	0.000	0.000
288	A	405	ASN	0	-0.094	-0.051	66.719	-0.044	-0.044	0.000	0.000	0.000	0.000
289	A	406	GLY	0	0.017	0.012	65.740	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	407	GLU	-1	-0.863	-0.907	64.245	4.787	4.787	0.000	0.000	0.000	0.000
291	A	408	PRO	0	-0.001	-0.013	58.993	0.022	0.022	0.000	0.000	0.000	0.000
292	A	409	THR	0	0.017	-0.002	60.525	-0.060	-0.060	0.000	0.000	0.000	0.000
293	A	410	VAL	0	-0.027	-0.001	56.567	0.081	0.081	0.000	0.000	0.000	0.000
294	A	411	LYS	1	0.904	0.965	59.104	-5.174	-5.174	0.000	0.000	0.000	0.000
295	A	412	LEU	0	-0.027	-0.014	58.080	0.112	0.112	0.000	0.000	0.000	0.000
296	A	413	TYR	0	-0.021	-0.031	56.048	-0.046	-0.046	0.000	0.000	0.000	0.000
297	A	414	THR	0	0.019	-0.002	56.895	0.041	0.041	0.000	0.000	0.000	0.000
298	A	415	SER	0	-0.002	0.003	52.537	0.062	0.062	0.000	0.000	0.000	0.000
299	A	416	VAL	0	0.064	0.039	48.044	-0.082	-0.082	0.000	0.000	0.000	0.000
300	A	417	GLU	-1	-0.813	-0.883	51.363	6.026	6.026	0.000	0.000	0.000	0.000
301	A	418	ASN	0	-0.065	-0.052	52.756	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	419	ALA	0	0.038	0.025	52.756	-0.077	-0.077	0.000	0.000	0.000	0.000
303	A	420	GLN	0	-0.055	-0.039	48.779	0.045	0.045	0.000	0.000	0.000	0.000
304	A	421	GLN	0	-0.066	-0.037	53.076	-0.179	-0.179	0.000	0.000	0.000	0.000
305	A	422	ASP	-1	-0.794	-0.872	56.442	5.166	5.166	0.000	0.000	0.000	0.000
306	A	423	LYS	1	0.848	0.929	58.501	-5.433	-5.433	0.000	0.000	0.000	0.000
307	A	424	GLY	0	0.011	-0.005	60.253	0.049	0.049	0.000	0.000	0.000	0.000
308	A	425	ILE	0	-0.033	-0.016	60.027	-0.050	-0.050	0.000	0.000	0.000	0.000
309	A	426	ALA	0	0.024	0.017	63.347	-0.045	-0.045	0.000	0.000	0.000	0.000
310	A	427	ILE	0	-0.024	-0.015	67.115	-0.005	-0.005	0.000	0.000	0.000	0.000
311	A	428	PRO	0	-0.031	-0.006	69.509	-0.041	-0.041	0.000	0.000	0.000	0.000
312	A	429	HIS	0	-0.055	-0.047	72.728	-0.050	-0.050	0.000	0.000	0.000	0.000
313	A	430	ASP	-1	-0.801	-0.896	71.308	4.496	4.496	0.000	0.000	0.000	0.000
314	A	431	ILE	0	-0.048	-0.012	68.841	-0.051	-0.051	0.000	0.000	0.000	0.000
315	A	432	ASP	-1	-0.827	-0.917	69.204	4.502	4.502	0.000	0.000	0.000	0.000
316	A	433	LEU	0	0.015	0.011	63.913	0.022	0.022	0.000	0.000	0.000	0.000
317	A	434	GLY	0	0.017	0.010	66.788	0.064	0.064	0.000	0.000	0.000	0.000
318	A	435	GLU	-1	-0.859	-0.922	66.822	4.607	4.607	0.000	0.000	0.000	0.000
319	A	436	SER	0	-0.012	-0.002	62.875	0.084	0.084	0.000	0.000	0.000	0.000
320	A	437	ARG	1	0.786	0.878	55.450	-5.623	-5.623	0.000	0.000	0.000	0.000
321	A	438	VAL	0	-0.002	0.012	57.569	0.015	0.015	0.000	0.000	0.000	0.000
322	A	439	VAL	0	-0.008	-0.021	51.802	0.029	0.029	0.000	0.000	0.000	0.000
323	A	440	ILE	0	-0.010	0.013	52.052	-0.016	-0.016	0.000	0.000	0.000	0.000
324	A	441	GLN	0	0.004	-0.012	47.383	0.046	0.046	0.000	0.000	0.000	0.000
325	A	442	ASP	-1	-0.780	-0.886	44.872	6.775	6.775	0.000	0.000	0.000	0.000
326	A	443	TYR	0	-0.023	-0.010	44.498	0.048	0.048	0.000	0.000	0.000	0.000
327	A	444	ASP	-1	-0.753	-0.845	44.270	7.085	7.085	0.000	0.000	0.000	0.000
328	A	445	ASN	0	-0.065	-0.034	43.657	-0.190	-0.190	0.000	0.000	0.000	0.000
329	A	446	GLN	0	0.033	0.008	44.520	0.082	0.082	0.000	0.000	0.000	0.000
330	A	447	HIS	0	0.008	0.006	46.848	-0.022	-0.022	0.000	0.000	0.000	0.000
331	A	448	GLU	-1	-0.781	-0.895	46.927	6.172	6.172	0.000	0.000	0.000	0.000
332	A	449	GLN	0	-0.099	-0.055	45.392	0.082	0.082	0.000	0.000	0.000	0.000
333	A	450	ASP	-1	-0.824	-0.892	42.765	7.141	7.141	0.000	0.000	0.000	0.000
334	A	451	ARG	1	0.766	0.841	40.566	-7.222	-7.222	0.000	0.000	0.000	0.000
335	A	452	PRO	0	-0.024	-0.011	38.680	-0.087	-0.087	0.000	0.000	0.000	0.000
336	A	453	THR	0	0.001	-0.002	38.571	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	454	PRO	0	0.031	0.020	34.689	0.133	0.133	0.000	0.000	0.000	0.000
338	A	455	SER	0	0.026	0.004	31.823	0.018	0.018	0.000	0.000	0.000	0.000
339	A	456	PRO	0	-0.025	-0.014	30.037	0.008	0.008	0.000	0.000	0.000	0.000
340	A	457	ALA	0	-0.025	0.015	32.385	-0.046	-0.046	0.000	0.000	0.000	0.000
341	A	458	PRO	0	-0.013	-0.010	36.034	0.026	0.026	0.000	0.000	0.000	0.000
342	A	459	SER	0	0.015	0.008	37.924	-0.143	-0.143	0.000	0.000	0.000	0.000
343	A	460	ARG	1	0.756	0.831	39.716	-6.483	-6.483	0.000	0.000	0.000	0.000
344	A	461	PRO	0	0.012	0.018	43.205	-0.018	-0.018	0.000	0.000	0.000	0.000
345	A	462	PHE	0	0.041	0.000	44.638	-0.132	-0.132	0.000	0.000	0.000	0.000
346	A	463	SER	0	-0.006	-0.007	47.340	-0.113	-0.113	0.000	0.000	0.000	0.000
347	A	464	VAL	0	-0.026	0.012	46.904	-0.099	-0.099	0.000	0.000	0.000	0.000
348	A	465	LEU	0	0.035	0.032	49.766	0.044	0.044	0.000	0.000	0.000	0.000
349	A	466	ARG	1	0.957	0.964	48.730	-6.274	-6.274	0.000	0.000	0.000	0.000
350	A	467	ALA	0	0.012	-0.007	54.734	-0.037	-0.037	0.000	0.000	0.000	0.000
351	A	468	ASN	0	-0.084	-0.043	56.951	-0.049	-0.049	0.000	0.000	0.000	0.000
352	A	469	ASP	-1	-0.693	-0.782	52.079	6.161	6.161	0.000	0.000	0.000	0.000
353	A	470	VAL	0	-0.007	-0.009	54.039	-0.131	-0.131	0.000	0.000	0.000	0.000
354	A	471	LEU	0	-0.035	-0.012	53.399	0.154	0.154	0.000	0.000	0.000	0.000
355	A	472	TRP	0	0.040	0.007	53.310	-0.134	-0.134	0.000	0.000	0.000	0.000
356	A	473	LEU	0	-0.029	-0.023	54.345	0.078	0.078	0.000	0.000	0.000	0.000
357	A	474	SER	0	0.030	0.027	53.387	-0.092	-0.092	0.000	0.000	0.000	0.000
358	A	475	LEU	0	-0.021	-0.023	55.571	0.066	0.066	0.000	0.000	0.000	0.000
359	A	476	THR	0	-0.020	-0.032	55.017	-0.018	-0.018	0.000	0.000	0.000	0.000
360	A	477	ALA	0	0.000	0.004	57.816	-0.006	-0.006	0.000	0.000	0.000	0.000
361	A	478	ALA	0	-0.042	-0.011	60.600	-0.041	-0.041	0.000	0.000	0.000	0.000
362	A	479	GLU	-1	-0.796	-0.858	63.476	4.871	4.871	0.000	0.000	0.000	0.000
363	A	480	TYR	0	0.001	-0.007	66.771	-0.008	-0.008	0.000	0.000	0.000	0.000
364	A	481	ASP	-1	-0.830	-0.899	69.588	4.439	4.439	0.000	0.000	0.000	0.000
365	A	482	GLN	0	0.018	-0.019	71.355	-0.056	-0.056	0.000	0.000	0.000	0.000
366	A	483	THR	0	-0.062	-0.022	72.002	-0.022	-0.022	0.000	0.000	0.000	0.000
367	A	484	THR	0	-0.038	-0.047	74.009	0.000	0.000	0.000	0.000	0.000	0.000
368	A	485	TYR	0	0.083	0.033	76.087	-0.086	-0.086	0.000	0.000	0.000	0.000
369	A	486	GLY	0	-0.002	0.009	79.380	-0.038	-0.038	0.000	0.000	0.000	0.000
370	A	487	SER	0	-0.069	-0.041	81.628	-0.070	-0.070	0.000	0.000	0.000	0.000
371	A	488	SER	0	-0.010	0.003	79.232	0.018	0.018	0.000	0.000	0.000	0.000
372	A	489	THR	0	-0.018	-0.006	78.468	0.012	0.012	0.000	0.000	0.000	0.000
373	A	490	ASN	0	0.019	0.018	71.578	0.032	0.032	0.000	0.000	0.000	0.000
374	A	491	PRO	0	0.028	0.046	73.433	0.043	0.043	0.000	0.000	0.000	0.000
375	A	492	MET	0	-0.058	-0.030	67.330	0.025	0.025	0.000	0.000	0.000	0.000
376	A	493	TYR	0	0.010	0.002	65.665	0.014	0.014	0.000	0.000	0.000	0.000
377	A	494	VAL	0	-0.019	-0.017	63.449	0.065	0.065	0.000	0.000	0.000	0.000
378	A	495	SER	0	0.063	0.021	58.888	0.015	0.015	0.000	0.000	0.000	0.000
379	A	496	ASP	-1	-0.802	-0.878	58.057	5.444	5.444	0.000	0.000	0.000	0.000
380	A	497	THR	0	-0.050	-0.040	53.518	0.141	0.141	0.000	0.000	0.000	0.000
381	A	498	VAL	0	0.000	0.013	55.211	-0.023	-0.023	0.000	0.000	0.000	0.000
382	A	499	THR	0	-0.016	-0.001	49.439	0.057	0.057	0.000	0.000	0.000	0.000
383	A	500	PHE	0	0.036	0.027	51.900	-0.086	-0.086	0.000	0.000	0.000	0.000
384	A	501	VAL	0	0.014	-0.011	48.212	0.160	0.160	0.000	0.000	0.000	0.000
385	A	502	ASN	0	-0.018	-0.008	48.784	-0.094	-0.094	0.000	0.000	0.000	0.000
386	A	503	VAL	0	0.002	-0.010	49.088	0.142	0.142	0.000	0.000	0.000	0.000
387	A	504	ALA	0	0.002	0.009	49.723	0.067	0.067	0.000	0.000	0.000	0.000
388	A	505	THR	0	-0.024	-0.017	44.757	0.103	0.103	0.000	0.000	0.000	0.000
389	A	506	GLY	0	0.016	0.019	44.526	0.187	0.187	0.000	0.000	0.000	0.000
390	A	507	ALA	0	0.011	0.006	44.516	0.043	0.043	0.000	0.000	0.000	0.000
391	A	508	GLN	0	-0.034	-0.031	44.931	-0.189	-0.189	0.000	0.000	0.000	0.000
392	A	509	GLY	0	0.018	0.009	46.409	0.125	0.125	0.000	0.000	0.000	0.000
393	A	510	VAL	0	0.002	0.010	47.616	-0.139	-0.139	0.000	0.000	0.000	0.000
394	A	511	SER	0	0.033	-0.013	50.126	0.020	0.020	0.000	0.000	0.000	0.000
395	A	512	ARG	1	0.965	0.984	50.315	-6.150	-6.150	0.000	0.000	0.000	0.000
396	A	513	SER	0	-0.080	-0.052	47.686	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	514	LEU	0	0.033	0.042	48.287	0.153	0.153	0.000	0.000	0.000	0.000
398	A	515	ASP	-1	-0.840	-0.921	48.958	6.188	6.188	0.000	0.000	0.000	0.000
399	A	516	TRP	0	0.055	0.013	51.380	0.038	0.038	0.000	0.000	0.000	0.000
400	A	517	SER	0	-0.019	-0.004	53.236	-0.069	-0.069	0.000	0.000	0.000	0.000
401	A	518	LYS	1	0.820	0.898	47.338	-6.447	-6.447	0.000	0.000	0.000	0.000
402	A	519	VAL	0	-0.047	-0.003	50.430	0.107	0.107	0.000	0.000	0.000	0.000
403	A	520	THR	0	-0.042	-0.030	51.194	-0.109	-0.109	0.000	0.000	0.000	0.000
404	A	521	LEU	0	-0.030	-0.007	53.440	0.061	0.061	0.000	0.000	0.000	0.000
405	A	522	ASP	-1	-0.771	-0.900	55.088	5.399	5.399	0.000	0.000	0.000	0.000
406	A	523	GLY	0	-0.014	0.002	52.721	-0.032	-0.032	0.000	0.000	0.000	0.000
407	A	524	ARG	1	0.885	0.935	53.740	-5.130	-5.130	0.000	0.000	0.000	0.000
408	A	525	PRO	0	0.039	0.017	55.469	0.052	0.052	0.000	0.000	0.000	0.000
409	A	526	LEU	0	0.007	0.002	55.838	-0.100	-0.100	0.000	0.000	0.000	0.000
410	A	527	THR	0	0.000	0.001	58.369	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	528	THR	0	0.007	0.009	61.684	0.016	0.016	0.000	0.000	0.000	0.000
412	A	529	ILE	0	-0.001	-0.004	63.679	-0.068	-0.068	0.000	0.000	0.000	0.000
413	A	530	GLN	0	-0.015	-0.022	66.625	0.023	0.023	0.000	0.000	0.000	0.000
414	A	531	GLN	0	0.073	0.058	68.711	-0.121	-0.121	0.000	0.000	0.000	0.000
415	A	532	TYR	0	0.028	-0.008	70.648	0.033	0.033	0.000	0.000	0.000	0.000
416	A	533	SER	0	-0.061	-0.023	71.133	-0.048	-0.048	0.000	0.000	0.000	0.000
417	A	534	LYS	1	0.841	0.907	65.696	-4.764	-4.764	0.000	0.000	0.000	0.000
418	A	535	THR	0	0.002	0.011	63.933	-0.023	-0.023	0.000	0.000	0.000	0.000
419	A	536	PHE	0	-0.026	-0.019	63.015	0.061	0.061	0.000	0.000	0.000	0.000
420	A	537	PHE	0	-0.005	-0.003	57.582	-0.019	-0.019	0.000	0.000	0.000	0.000
421	A	538	VAL	0	0.003	-0.003	61.289	-0.026	-0.026	0.000	0.000	0.000	0.000
422	A	539	LEU	0	0.004	0.004	56.529	0.077	0.077	0.000	0.000	0.000	0.000
423	A	540	PRO	0	0.029	0.020	60.739	-0.058	-0.058	0.000	0.000	0.000	0.000
424	A	541	LEU	0	0.000	0.006	60.515	0.091	0.091	0.000	0.000	0.000	0.000
425	A	542	ARG	1	0.899	0.952	60.894	-5.215	-5.215	0.000	0.000	0.000	0.000
426	A	543	GLY	0	0.022	0.012	64.851	0.037	0.037	0.000	0.000	0.000	0.000
427	A	544	LYS	1	0.833	0.904	67.587	-4.449	-4.449	0.000	0.000	0.000	0.000
428	A	545	LEU	0	-0.030	-0.012	61.995	0.076	0.076	0.000	0.000	0.000	0.000
429	A	546	SER	0	-0.017	0.001	63.333	-0.082	-0.082	0.000	0.000	0.000	0.000
430	A	547	PHE	0	-0.015	-0.021	62.772	0.100	0.100	0.000	0.000	0.000	0.000
431	A	548	TRP	0	0.005	0.004	59.054	-0.100	-0.100	0.000	0.000	0.000	0.000
432	A	549	GLU	-1	-0.712	-0.814	63.101	4.975	4.975	0.000	0.000	0.000	0.000
433	A	550	ALA	0	-0.017	-0.009	58.547	0.029	0.029	0.000	0.000	0.000	0.000
434	A	551	GLY	0	0.021	0.019	58.842	0.105	0.105	0.000	0.000	0.000	0.000
435	A	552	THR	0	-0.065	-0.059	60.315	-0.047	-0.047	0.000	0.000	0.000	0.000
436	A	553	THR	0	0.028	0.003	63.801	0.013	0.013	0.000	0.000	0.000	0.000
437	A	554	LYS	1	0.822	0.912	66.140	-4.869	-4.869	0.000	0.000	0.000	0.000
438	A	555	ALA	0	0.040	0.014	67.377	0.050	0.050	0.000	0.000	0.000	0.000
439	A	556	GLY	0	-0.010	0.005	68.321	-0.051	-0.051	0.000	0.000	0.000	0.000
440	A	557	TYR	0	-0.033	-0.009	69.753	0.006	0.006	0.000	0.000	0.000	0.000
441	A	558	PRO	0	0.079	0.026	69.957	0.010	0.010	0.000	0.000	0.000	0.000
442	A	559	TYR	0	-0.004	-0.001	71.715	-0.065	-0.065	0.000	0.000	0.000	0.000
443	A	560	ASN	0	0.024	0.015	74.123	-0.106	-0.106	0.000	0.000	0.000	0.000
444	A	561	TYR	0	-0.020	-0.012	74.138	0.029	0.029	0.000	0.000	0.000	0.000
445	A	562	ASN	0	0.022	0.006	75.183	0.021	0.021	0.000	0.000	0.000	0.000
446	A	563	THR	0	-0.051	-0.024	75.928	-0.025	-0.025	0.000	0.000	0.000	0.000
447	A	564	THR	0	0.045	0.017	75.028	0.056	0.056	0.000	0.000	0.000	0.000
448	A	565	ALA	0	-0.006	0.013	72.898	0.049	0.049	0.000	0.000	0.000	0.000
449	A	566	SER	0	-0.023	-0.015	67.231	-0.032	-0.032	0.000	0.000	0.000	0.000
450	A	567	ASP	-1	-0.829	-0.916	66.554	4.631	4.631	0.000	0.000	0.000	0.000
451	A	568	GLN	0	-0.043	-0.039	64.522	0.055	0.055	0.000	0.000	0.000	0.000
452	A	569	ILE	0	-0.018	0.010	59.436	-0.030	-0.030	0.000	0.000	0.000	0.000
453	A	570	LEU	0	-0.013	0.001	62.465	0.017	0.017	0.000	0.000	0.000	0.000
454	A	571	ILE	0	-0.003	-0.004	56.787	0.044	0.044	0.000	0.000	0.000	0.000
455	A	572	GLU	-1	-0.822	-0.889	60.651	4.930	4.930	0.000	0.000	0.000	0.000
456	A	573	ASN	0	0.021	-0.006	58.255	0.212	0.212	0.000	0.000	0.000	0.000
457	A	574	ALA	0	0.046	0.022	59.525	-0.065	-0.065	0.000	0.000	0.000	0.000
458	A	575	PRO	0	-0.014	0.005	58.535	0.087	0.087	0.000	0.000	0.000	0.000
459	A	576	GLY	0	0.020	0.006	57.008	0.077	0.077	0.000	0.000	0.000	0.000
460	A	577	HIS	1	0.760	0.883	53.752	-5.734	-5.734	0.000	0.000	0.000	0.000
461	A	578	ARG	1	0.804	0.856	57.675	-5.039	-5.039	0.000	0.000	0.000	0.000
462	A	579	VAL	0	-0.004	0.006	57.402	0.008	0.008	0.000	0.000	0.000	0.000
463	A	580	CYS	0	-0.021	-0.008	60.647	-0.040	-0.040	0.000	0.000	0.000	0.000
464	A	581	ILE	0	0.039	0.024	63.203	0.027	0.027	0.000	0.000	0.000	0.000
465	A	582	SER	0	0.010	-0.005	65.958	-0.060	-0.060	0.000	0.000	0.000	0.000
466	A	583	THR	0	-0.030	-0.034	69.071	0.036	0.036	0.000	0.000	0.000	0.000
467	A	584	TYR	0	-0.006	-0.003	71.782	-0.046	-0.046	0.000	0.000	0.000	0.000
468	A	585	THR	0	0.010	0.005	74.575	-0.050	-0.050	0.000	0.000	0.000	0.000
469	A	586	THR	0	0.025	0.024	72.726	0.066	0.066	0.000	0.000	0.000	0.000
470	A	587	ASN	0	-0.045	-0.037	70.541	-0.056	-0.056	0.000	0.000	0.000	0.000
471	A	588	LEU	0	-0.005	0.011	65.546	0.013	0.013	0.000	0.000	0.000	0.000
472	A	589	GLY	0	0.059	0.021	69.702	-0.015	-0.015	0.000	0.000	0.000	0.000
473	A	590	SER	0	-0.054	-0.039	65.575	-0.037	-0.037	0.000	0.000	0.000	0.000
474	A	591	GLY	0	0.023	0.016	66.339	0.035	0.035	0.000	0.000	0.000	0.000
475	A	592	PRO	0	-0.017	-0.007	61.354	0.032	0.032	0.000	0.000	0.000	0.000
476	A	593	VAL	0	0.017	0.021	62.392	0.053	0.053	0.000	0.000	0.000	0.000
477	A	594	SER	0	-0.015	-0.003	59.395	0.082	0.082	0.000	0.000	0.000	0.000
478	A	595	ILE	0	-0.043	-0.024	60.406	-0.076	-0.076	0.000	0.000	0.000	0.000
479	A	596	SER	0	-0.023	0.004	58.163	0.142	0.142	0.000	0.000	0.000	0.000
480	A	597	ALA	0	0.006	-0.004	58.635	-0.119	-0.119	0.000	0.000	0.000	0.000
481	A	598	VAL	0	-0.005	0.000	57.293	0.127	0.127	0.000	0.000	0.000	0.000
482	A	599	GLY	0	0.034	0.015	58.779	-0.128	-0.128	0.000	0.000	0.000	0.000
483	A	600	VAL	0	0.010	0.010	58.498	0.117	0.117	0.000	0.000	0.000	0.000
484	A	601	LEU	0	0.024	0.017	55.606	-0.100	-0.100	0.000	0.000	0.000	0.000
485	A	602	ALA	0	-0.012	-0.003	59.638	-0.004	-0.004	0.000	0.000	0.000	0.000
486	A	603	PRO	0	0.046	0.004	60.308	0.081	0.081	0.000	0.000	0.000	0.000
487	A	604	HIS	0	-0.018	0.000	58.766	-0.146	-0.146	0.000	0.000	0.000	0.000
488	A	605	SER	0	-0.055	-0.010	61.553	-0.077	-0.077	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:118:ASP)