FMO DATABASE

FMODB ID: N1K7Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-8141306.472525
FMO2-HF: Nuclear repulsion	7958008.512741
FMO2-HF: Total energy	-183297.959784
FMO2-MP2: Total energy	-183839.594027

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.
20.67	22.594	-0.03	-0.889	-1.004	0.003

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 : -0.959 / q_NPA : -0.977

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	-0.008	0.004	3.783	-2.128	-0.204	-0.030	-0.889	-1.004	0.003
4	A	121	PRO	0	-0.046	-0.012	6.067	-2.206	-2.206	0.000	0.000	0.000	0.000
5	A	122	VAL	0	-0.012	-0.021	8.982	-0.800	-0.800	0.000	0.000	0.000	0.000
6	A	123	PRO	0	-0.035	-0.026	11.772	-0.375	-0.375	0.000	0.000	0.000	0.000
7	A	124	ASP	-1	-0.845	-0.906	14.010	14.481	14.481	0.000	0.000	0.000	0.000
8	A	125	VAL	0	-0.086	-0.053	15.449	0.658	0.658	0.000	0.000	0.000	0.000
9	A	126	ASP	-1	-0.876	-0.929	17.287	13.522	13.522	0.000	0.000	0.000	0.000
10	A	127	SER	0	-0.036	-0.017	18.492	-0.402	-0.402	0.000	0.000	0.000	0.000
11	A	128	ARG	1	0.935	0.951	13.174	-17.799	-17.799	0.000	0.000	0.000	0.000
12	A	129	GLY	0	-0.017	-0.007	20.539	-0.356	-0.356	0.000	0.000	0.000	0.000
13	A	130	ALA	0	-0.037	-0.013	21.997	-0.552	-0.552	0.000	0.000	0.000	0.000
14	A	131	ILE	0	0.015	0.027	20.808	0.659	0.659	0.000	0.000	0.000	0.000
15	A	132	LEU	0	-0.021	-0.010	20.218	0.683	0.683	0.000	0.000	0.000	0.000
16	A	133	ARG	1	0.801	0.898	21.505	-12.701	-12.701	0.000	0.000	0.000	0.000
17	A	134	ARG	1	0.805	0.880	22.495	-10.866	-10.866	0.000	0.000	0.000	0.000
18	A	135	GLN	0	-0.041	-0.035	25.023	-0.401	-0.401	0.000	0.000	0.000	0.000
19	A	136	TYR	0	-0.023	-0.040	27.694	0.051	0.051	0.000	0.000	0.000	0.000
20	A	137	ASN	0	-0.002	-0.011	30.927	0.079	0.079	0.000	0.000	0.000	0.000
21	A	138	LEU	0	-0.008	0.010	33.789	0.033	0.033	0.000	0.000	0.000	0.000
22	A	139	SER	0	0.020	-0.023	36.668	-0.031	-0.031	0.000	0.000	0.000	0.000
23	A	140	THR	0	-0.021	0.006	40.333	0.036	0.036	0.000	0.000	0.000	0.000
24	A	141	SER	0	0.017	0.014	43.612	0.112	0.112	0.000	0.000	0.000	0.000
25	A	142	PRO	0	-0.035	-0.021	46.178	-0.019	-0.019	0.000	0.000	0.000	0.000
26	A	143	LEU	0	0.019	0.003	47.841	-0.103	-0.103	0.000	0.000	0.000	0.000
27	A	144	THR	0	0.051	0.012	50.825	-0.093	-0.093	0.000	0.000	0.000	0.000
28	A	145	SER	0	0.025	0.025	54.566	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	146	THR	0	-0.002	-0.016	57.769	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	147	ILE	0	0.025	0.017	60.691	-0.069	-0.069	0.000	0.000	0.000	0.000
31	A	148	ALA	0	-0.017	-0.002	61.797	-0.071	-0.071	0.000	0.000	0.000	0.000
32	A	149	THR	0	-0.006	0.011	63.117	-0.005	-0.005	0.000	0.000	0.000	0.000
33	A	150	GLY	0	0.014	0.011	64.003	-0.051	-0.051	0.000	0.000	0.000	0.000
34	A	151	THR	0	-0.065	-0.053	63.218	0.065	0.065	0.000	0.000	0.000	0.000
35	A	152	ASN	0	0.007	0.007	59.652	0.113	0.113	0.000	0.000	0.000	0.000
36	A	153	LEU	0	-0.011	0.015	58.205	-0.012	-0.012	0.000	0.000	0.000	0.000
37	A	154	VAL	0	0.048	0.025	52.458	0.087	0.087	0.000	0.000	0.000	0.000
38	A	155	LEU	0	-0.070	-0.039	52.260	-0.032	-0.032	0.000	0.000	0.000	0.000
39	A	156	TYR	0	-0.041	-0.055	44.143	0.063	0.063	0.000	0.000	0.000	0.000
40	A	157	ALA	0	0.017	0.013	48.199	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	158	ALA	0	0.013	0.023	44.242	-0.045	-0.045	0.000	0.000	0.000	0.000
42	A	159	PRO	0	0.050	0.035	43.362	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	160	LEU	0	-0.022	-0.032	37.490	0.131	0.131	0.000	0.000	0.000	0.000
44	A	161	SER	0	0.067	0.032	37.281	0.124	0.124	0.000	0.000	0.000	0.000
45	A	162	SER	0	0.031	-0.001	33.370	-0.044	-0.044	0.000	0.000	0.000	0.000
46	A	163	LEU	0	-0.010	0.000	35.151	0.137	0.137	0.000	0.000	0.000	0.000
47	A	164	LEU	0	0.038	0.036	38.109	-0.217	-0.217	0.000	0.000	0.000	0.000
48	A	165	PRO	0	0.025	0.013	39.928	0.113	0.113	0.000	0.000	0.000	0.000
49	A	166	LEU	0	-0.032	-0.012	38.640	-0.136	-0.136	0.000	0.000	0.000	0.000
50	A	167	GLN	0	-0.020	-0.016	41.191	0.014	0.014	0.000	0.000	0.000	0.000
51	A	168	ASP	-1	-0.875	-0.924	44.439	6.429	6.429	0.000	0.000	0.000	0.000
52	A	169	GLY	0	-0.013	0.000	47.056	0.046	0.046	0.000	0.000	0.000	0.000
53	A	170	THR	0	0.009	0.001	43.949	-0.019	-0.019	0.000	0.000	0.000	0.000
54	A	171	ASN	0	-0.032	-0.023	41.349	-0.005	-0.005	0.000	0.000	0.000	0.000
55	A	172	THR	0	-0.002	-0.018	35.607	-0.037	-0.037	0.000	0.000	0.000	0.000
56	A	173	HIS	0	0.040	0.022	34.991	0.273	0.273	0.000	0.000	0.000	0.000
57	A	174	ILE	0	0.033	0.018	29.513	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	175	MET	0	0.010	0.027	30.838	0.248	0.248	0.000	0.000	0.000	0.000
59	A	176	ALA	0	0.036	0.039	32.180	0.003	0.003	0.000	0.000	0.000	0.000
60	A	177	THR	0	-0.086	-0.085	30.956	0.039	0.039	0.000	0.000	0.000	0.000
61	A	178	GLU	-1	-0.828	-0.877	26.940	11.450	11.450	0.000	0.000	0.000	0.000
62	A	179	ALA	0	0.006	0.011	28.791	0.223	0.223	0.000	0.000	0.000	0.000
63	A	180	SER	0	0.003	0.021	30.688	0.120	0.120	0.000	0.000	0.000	0.000
64	A	181	ASN	0	-0.038	-0.032	28.291	-0.236	-0.236	0.000	0.000	0.000	0.000
65	A	182	TYR	0	0.008	-0.001	23.825	0.391	0.391	0.000	0.000	0.000	0.000
66	A	183	ALA	0	0.037	0.041	29.656	-0.307	-0.307	0.000	0.000	0.000	0.000
67	A	184	GLN	0	0.026	0.009	30.673	0.014	0.014	0.000	0.000	0.000	0.000
68	A	185	TYR	0	-0.035	-0.016	29.903	0.490	0.490	0.000	0.000	0.000	0.000
69	A	186	ARG	1	0.913	0.944	27.303	-10.616	-10.616	0.000	0.000	0.000	0.000
70	A	187	VAL	0	-0.010	-0.004	30.454	0.313	0.313	0.000	0.000	0.000	0.000
71	A	188	VAL	0	-0.014	-0.003	27.508	-0.160	-0.160	0.000	0.000	0.000	0.000
72	A	189	ARG	1	0.855	0.903	26.203	-11.001	-11.001	0.000	0.000	0.000	0.000
73	A	190	ALA	0	0.054	0.017	32.534	0.089	0.089	0.000	0.000	0.000	0.000
74	A	191	THR	0	-0.063	-0.036	35.385	-0.078	-0.078	0.000	0.000	0.000	0.000
75	A	192	ILE	0	0.026	0.038	37.652	0.103	0.103	0.000	0.000	0.000	0.000
76	A	193	ARG	1	0.851	0.901	35.977	-8.340	-8.340	0.000	0.000	0.000	0.000
77	A	194	TYR	0	0.054	0.031	41.960	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	195	ARG	1	0.886	0.937	37.889	-7.967	-7.967	0.000	0.000	0.000	0.000
79	A	196	PRO	0	-0.018	-0.009	45.564	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	197	LEU	0	-0.067	-0.032	46.992	0.088	0.088	0.000	0.000	0.000	0.000
81	A	198	VAL	0	-0.051	0.003	50.422	-0.076	-0.076	0.000	0.000	0.000	0.000
82	A	199	PRO	0	-0.005	0.007	53.541	0.052	0.052	0.000	0.000	0.000	0.000
83	A	200	SER	0	0.020	-0.017	55.793	-0.042	-0.042	0.000	0.000	0.000	0.000
84	A	201	ALA	0	-0.018	0.004	57.557	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	202	VAL	0	-0.026	-0.008	58.275	-0.091	-0.091	0.000	0.000	0.000	0.000
86	A	203	GLY	0	0.049	0.022	58.940	0.087	0.087	0.000	0.000	0.000	0.000
87	A	204	GLY	0	-0.005	-0.010	60.819	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	205	TYR	0	-0.031	-0.004	54.745	0.001	0.001	0.000	0.000	0.000	0.000
89	A	206	ALA	0	0.042	0.015	56.182	0.035	0.035	0.000	0.000	0.000	0.000
90	A	207	ILE	0	-0.013	0.009	50.468	-0.021	-0.021	0.000	0.000	0.000	0.000
91	A	208	SER	0	0.002	-0.020	51.154	0.058	0.058	0.000	0.000	0.000	0.000
92	A	209	ILE	0	0.003	0.018	44.874	0.013	0.013	0.000	0.000	0.000	0.000
93	A	210	SER	0	0.000	-0.009	47.736	-0.052	-0.052	0.000	0.000	0.000	0.000
94	A	211	PHE	0	0.008	-0.007	41.239	0.083	0.083	0.000	0.000	0.000	0.000
95	A	212	TRP	0	0.064	0.028	46.040	-0.065	-0.065	0.000	0.000	0.000	0.000
96	A	213	PRO	0	-0.014	-0.017	43.814	0.087	0.087	0.000	0.000	0.000	0.000
97	A	214	GLN	0	-0.001	0.009	45.155	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	215	THR	0	-0.006	-0.023	45.243	-0.092	-0.092	0.000	0.000	0.000	0.000
99	A	216	THR	0	-0.022	-0.008	47.802	-0.056	-0.056	0.000	0.000	0.000	0.000
100	A	217	THR	0	-0.072	-0.034	50.441	-0.172	-0.172	0.000	0.000	0.000	0.000
101	A	218	THR	0	0.007	0.008	52.435	0.115	0.115	0.000	0.000	0.000	0.000
102	A	219	PRO	0	-0.011	0.002	52.098	-0.110	-0.110	0.000	0.000	0.000	0.000
103	A	220	THR	0	0.035	0.016	54.909	-0.026	-0.026	0.000	0.000	0.000	0.000
104	A	221	SER	0	0.006	0.018	57.965	-0.068	-0.068	0.000	0.000	0.000	0.000
105	A	222	VAL	0	0.018	0.008	55.381	0.087	0.087	0.000	0.000	0.000	0.000
106	A	223	ASP	-1	-0.830	-0.923	57.446	5.118	5.118	0.000	0.000	0.000	0.000
107	A	224	MET	0	0.036	0.015	57.487	0.106	0.106	0.000	0.000	0.000	0.000
108	A	225	ASN	0	-0.076	-0.058	57.641	0.107	0.107	0.000	0.000	0.000	0.000
109	A	226	SER	0	-0.008	-0.002	57.708	-0.021	-0.021	0.000	0.000	0.000	0.000
110	A	227	ILE	0	0.001	0.000	52.317	0.091	0.091	0.000	0.000	0.000	0.000
111	A	228	THR	0	-0.036	-0.021	53.462	0.128	0.128	0.000	0.000	0.000	0.000
112	A	229	SER	0	-0.078	-0.034	55.069	0.027	0.027	0.000	0.000	0.000	0.000
113	A	230	THR	0	-0.029	-0.001	50.860	0.021	0.021	0.000	0.000	0.000	0.000
114	A	231	ASP	-1	-0.860	-0.941	47.082	6.700	6.700	0.000	0.000	0.000	0.000
115	A	232	VAL	0	-0.028	0.001	43.735	0.102	0.102	0.000	0.000	0.000	0.000
116	A	233	ARG	1	0.937	0.985	47.034	-5.964	-5.964	0.000	0.000	0.000	0.000
117	A	234	ILE	0	-0.016	-0.008	45.967	0.046	0.046	0.000	0.000	0.000	0.000
118	A	235	LEU	0	-0.006	-0.004	49.091	-0.048	-0.048	0.000	0.000	0.000	0.000
119	A	236	VAL	0	-0.042	-0.032	49.039	0.042	0.042	0.000	0.000	0.000	0.000
120	A	237	GLN	0	0.009	-0.007	51.847	-0.177	-0.177	0.000	0.000	0.000	0.000
121	A	238	PRO	0	0.009	0.000	53.408	0.101	0.101	0.000	0.000	0.000	0.000
122	A	239	GLY	0	0.011	0.019	52.716	-0.031	-0.031	0.000	0.000	0.000	0.000
123	A	240	ILE	0	-0.035	-0.007	50.363	0.098	0.098	0.000	0.000	0.000	0.000
124	A	241	ALA	0	0.019	0.000	45.196	0.004	0.004	0.000	0.000	0.000	0.000
125	A	242	SER	0	-0.044	-0.017	45.424	0.024	0.024	0.000	0.000	0.000	0.000
126	A	243	GLU	-1	-0.850	-0.919	38.798	8.146	8.146	0.000	0.000	0.000	0.000
127	A	244	LEU	0	0.021	0.015	42.042	-0.094	-0.094	0.000	0.000	0.000	0.000
128	A	245	VAL	0	-0.007	-0.007	36.966	0.150	0.150	0.000	0.000	0.000	0.000
129	A	246	ILE	0	-0.003	0.003	38.400	-0.150	-0.150	0.000	0.000	0.000	0.000
130	A	247	PRO	0	0.019	0.017	37.751	0.244	0.244	0.000	0.000	0.000	0.000
131	A	248	SER	0	0.061	0.021	33.892	0.003	0.003	0.000	0.000	0.000	0.000
132	A	249	GLU	-1	-0.847	-0.915	36.286	7.380	7.380	0.000	0.000	0.000	0.000
133	A	250	ARG	1	0.798	0.877	38.740	-7.074	-7.074	0.000	0.000	0.000	0.000
134	A	251	LEU	0	-0.008	0.002	34.424	-0.062	-0.062	0.000	0.000	0.000	0.000
135	A	252	HIS	0	-0.089	-0.051	32.021	0.346	0.346	0.000	0.000	0.000	0.000
136	A	253	TYR	0	-0.031	0.004	36.073	0.002	0.002	0.000	0.000	0.000	0.000
137	A	254	ARG	0	-0.029	-0.017	38.926	-0.207	-0.207	0.000	0.000	0.000	0.000
138	A	255	ASN	0	0.016	0.001	36.964	0.088	0.088	0.000	0.000	0.000	0.000
139	A	256	GLN	0	-0.025	-0.015	31.924	0.417	0.417	0.000	0.000	0.000	0.000
140	A	257	GLY	0	0.054	0.034	32.908	0.286	0.286	0.000	0.000	0.000	0.000
141	A	258	TRP	0	-0.102	-0.052	27.021	0.286	0.286	0.000	0.000	0.000	0.000
142	A	259	ARG	1	0.862	0.935	33.936	-8.090	-8.090	0.000	0.000	0.000	0.000
143	A	260	SER	0	-0.013	-0.019	34.409	0.387	0.387	0.000	0.000	0.000	0.000
144	A	261	VAL	0	-0.060	-0.058	31.952	-0.115	-0.115	0.000	0.000	0.000	0.000
145	A	262	GLU	-1	-0.762	-0.833	35.312	7.578	7.578	0.000	0.000	0.000	0.000
146	A	263	THR	0	-0.017	-0.029	38.163	-0.082	-0.082	0.000	0.000	0.000	0.000
147	A	264	SER	0	-0.090	-0.059	41.578	-0.193	-0.193	0.000	0.000	0.000	0.000
148	A	265	GLY	0	-0.021	-0.004	43.213	0.090	0.090	0.000	0.000	0.000	0.000
149	A	266	VAL	0	-0.007	-0.005	41.023	0.053	0.053	0.000	0.000	0.000	0.000
150	A	267	ALA	0	0.010	0.016	44.392	-0.068	-0.068	0.000	0.000	0.000	0.000
151	A	268	GLU	-1	-0.750	-0.876	44.158	6.724	6.724	0.000	0.000	0.000	0.000
152	A	269	GLU	-1	-0.800	-0.905	43.484	7.212	7.212	0.000	0.000	0.000	0.000
153	A	270	GLU	-1	-0.940	-0.960	39.442	8.079	8.079	0.000	0.000	0.000	0.000
154	A	271	ALA	0	0.033	0.025	38.868	0.254	0.254	0.000	0.000	0.000	0.000
155	A	272	THR	0	-0.039	-0.013	39.641	0.087	0.087	0.000	0.000	0.000	0.000
156	A	273	SER	0	-0.045	-0.019	37.204	0.011	0.011	0.000	0.000	0.000	0.000
157	A	274	GLY	0	0.047	0.026	39.593	0.049	0.049	0.000	0.000	0.000	0.000
158	A	275	LEU	0	-0.015	0.005	42.930	0.085	0.085	0.000	0.000	0.000	0.000
159	A	276	VAL	0	-0.034	-0.010	41.936	-0.027	-0.027	0.000	0.000	0.000	0.000
160	A	277	MET	0	-0.029	-0.017	45.255	-0.087	-0.087	0.000	0.000	0.000	0.000
161	A	278	LEU	0	-0.012	-0.009	47.954	0.016	0.016	0.000	0.000	0.000	0.000
162	A	279	CYS	0	0.004	0.005	49.838	-0.084	-0.084	0.000	0.000	0.000	0.000
163	A	280	ILE	0	-0.006	-0.002	53.571	0.059	0.059	0.000	0.000	0.000	0.000
164	A	281	HIS	0	0.005	0.012	55.955	0.019	0.019	0.000	0.000	0.000	0.000
165	A	282	GLY	0	0.032	0.019	58.966	0.009	0.009	0.000	0.000	0.000	0.000
166	A	283	SER	0	-0.029	-0.035	61.146	0.056	0.056	0.000	0.000	0.000	0.000
167	A	284	PRO	0	-0.041	-0.018	59.194	-0.033	-0.033	0.000	0.000	0.000	0.000
168	A	285	VAL	0	0.017	0.001	61.391	-0.045	-0.045	0.000	0.000	0.000	0.000
169	A	286	ASN	0	-0.023	-0.015	62.919	0.091	0.091	0.000	0.000	0.000	0.000
170	A	287	SER	0	0.019	0.006	63.471	-0.114	-0.114	0.000	0.000	0.000	0.000
171	A	288	TYR	0	0.022	0.002	61.680	-0.072	-0.072	0.000	0.000	0.000	0.000
172	A	289	THR	0	-0.045	-0.021	66.657	-0.034	-0.034	0.000	0.000	0.000	0.000
173	A	290	ASN	0	-0.037	-0.007	67.848	-0.069	-0.069	0.000	0.000	0.000	0.000
174	A	291	THR	0	-0.005	0.009	66.656	-0.060	-0.060	0.000	0.000	0.000	0.000
175	A	292	PRO	0	0.056	0.015	65.291	0.057	0.057	0.000	0.000	0.000	0.000
176	A	293	TYR	0	-0.046	-0.045	55.590	-0.029	-0.029	0.000	0.000	0.000	0.000
177	A	294	THR	0	-0.008	0.017	60.217	0.074	0.074	0.000	0.000	0.000	0.000
178	A	295	GLY	0	0.017	-0.007	57.388	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	296	ALA	0	-0.028	-0.008	51.837	0.025	0.025	0.000	0.000	0.000	0.000
180	A	297	LEU	0	0.028	0.016	52.674	-0.046	-0.046	0.000	0.000	0.000	0.000
181	A	298	GLY	0	0.119	0.041	49.017	0.015	0.015	0.000	0.000	0.000	0.000
182	A	299	LEU	0	-0.063	-0.007	42.984	-0.061	-0.061	0.000	0.000	0.000	0.000
183	A	300	LEU	0	0.018	0.015	43.298	0.034	0.034	0.000	0.000	0.000	0.000
184	A	301	ASP	-1	-0.827	-0.891	39.055	7.973	7.973	0.000	0.000	0.000	0.000
185	A	302	PHE	0	0.019	-0.004	37.474	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	303	ALA	0	-0.023	-0.008	33.765	0.217	0.217	0.000	0.000	0.000	0.000
187	A	304	LEU	0	0.003	-0.004	32.950	-0.089	-0.089	0.000	0.000	0.000	0.000
188	A	305	GLU	-1	-0.768	-0.860	26.111	11.654	11.654	0.000	0.000	0.000	0.000
189	A	306	LEU	0	-0.027	-0.013	28.467	-0.206	-0.206	0.000	0.000	0.000	0.000
190	A	307	GLU	-1	-0.824	-0.897	24.914	12.271	12.271	0.000	0.000	0.000	0.000
191	A	308	PHE	0	0.031	0.017	25.609	-0.519	-0.519	0.000	0.000	0.000	0.000
192	A	309	ARG	1	0.935	0.966	25.157	-10.042	-10.042	0.000	0.000	0.000	0.000
193	A	310	ASN	0	0.009	-0.019	25.836	0.609	0.609	0.000	0.000	0.000	0.000
194	A	311	LEU	0	0.015	0.032	24.166	-0.268	-0.268	0.000	0.000	0.000	0.000
195	A	312	THR	0	-0.015	-0.020	27.647	-0.238	-0.238	0.000	0.000	0.000	0.000
196	A	313	PRO	0	-0.012	-0.015	28.695	-0.162	-0.162	0.000	0.000	0.000	0.000
197	A	314	GLY	0	0.008	-0.007	30.809	-0.238	-0.238	0.000	0.000	0.000	0.000
198	A	315	ASN	0	-0.033	0.005	33.173	-0.435	-0.435	0.000	0.000	0.000	0.000
199	A	316	THR	0	0.022	0.028	35.027	-0.176	-0.176	0.000	0.000	0.000	0.000
200	A	317	ASN	0	-0.003	0.015	36.693	0.182	0.182	0.000	0.000	0.000	0.000
201	A	318	THR	0	0.032	-0.008	34.417	0.090	0.090	0.000	0.000	0.000	0.000
202	A	319	ARG	1	0.912	0.985	37.234	-7.743	-7.743	0.000	0.000	0.000	0.000
203	A	320	VAL	0	0.003	0.014	40.232	-0.086	-0.086	0.000	0.000	0.000	0.000
204	A	321	SER	0	0.008	-0.008	42.677	-0.038	-0.038	0.000	0.000	0.000	0.000
205	A	322	ARG	1	0.877	0.934	46.305	-6.502	-6.502	0.000	0.000	0.000	0.000
206	A	323	TYR	0	-0.018	-0.005	48.440	-0.040	-0.040	0.000	0.000	0.000	0.000
207	A	324	SER	0	0.016	0.003	51.933	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	325	SER	0	-0.055	-0.037	54.825	-0.018	-0.018	0.000	0.000	0.000	0.000
209	A	326	SER	0	-0.009	-0.009	58.548	-0.013	-0.013	0.000	0.000	0.000	0.000
210	A	327	ALA	0	0.036	0.022	61.182	-0.050	-0.050	0.000	0.000	0.000	0.000
211	A	328	ARG	1	0.854	0.914	64.525	-4.493	-4.493	0.000	0.000	0.000	0.000
212	A	329	HIS	0	0.018	0.028	62.096	0.090	0.090	0.000	0.000	0.000	0.000
213	A	330	LYS	1	0.863	0.934	66.205	-4.448	-4.448	0.000	0.000	0.000	0.000
214	A	331	LEU	0	-0.044	-0.008	63.382	0.052	0.052	0.000	0.000	0.000	0.000
215	A	332	ARG	1	0.967	0.985	67.083	-4.726	-4.726	0.000	0.000	0.000	0.000
216	A	333	ARG	1	0.898	0.950	67.787	-4.334	-4.334	0.000	0.000	0.000	0.000
217	A	334	GLY	0	0.038	0.036	68.150	-0.067	-0.067	0.000	0.000	0.000	0.000
218	A	335	PRO	0	-0.031	-0.030	68.040	-0.054	-0.054	0.000	0.000	0.000	0.000
219	A	336	ASP	-1	-0.842	-0.894	65.764	4.762	4.762	0.000	0.000	0.000	0.000
220	A	337	GLY	0	-0.062	-0.030	69.462	-0.012	-0.012	0.000	0.000	0.000	0.000
221	A	338	THR	0	-0.058	-0.051	64.245	0.044	0.044	0.000	0.000	0.000	0.000
222	A	339	ALA	0	-0.037	-0.023	63.887	-0.045	-0.045	0.000	0.000	0.000	0.000
223	A	340	GLU	-1	-0.865	-0.937	62.979	4.951	4.951	0.000	0.000	0.000	0.000
224	A	341	LEU	0	-0.055	-0.031	60.118	-0.065	-0.065	0.000	0.000	0.000	0.000
225	A	342	THR	0	-0.011	0.000	61.827	0.031	0.031	0.000	0.000	0.000	0.000
226	A	343	THR	0	-0.013	-0.043	58.702	0.004	0.004	0.000	0.000	0.000	0.000
227	A	344	THR	0	0.088	0.050	59.232	0.064	0.064	0.000	0.000	0.000	0.000
228	A	345	ALA	0	-0.021	0.013	55.491	0.088	0.088	0.000	0.000	0.000	0.000
229	A	346	ALA	0	0.018	0.015	54.687	0.123	0.123	0.000	0.000	0.000	0.000
230	A	347	THR	0	-0.023	-0.051	55.883	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	348	ARG	1	0.819	0.900	45.958	-6.689	-6.689	0.000	0.000	0.000	0.000
232	A	349	PHE	0	-0.033	-0.018	50.433	0.044	0.044	0.000	0.000	0.000	0.000
233	A	350	MET	0	0.005	0.037	52.651	0.006	0.006	0.000	0.000	0.000	0.000
234	A	351	LYS	1	0.873	0.969	52.322	-5.990	-5.990	0.000	0.000	0.000	0.000
235	A	352	ASP	-1	-0.800	-0.931	51.599	6.175	6.175	0.000	0.000	0.000	0.000
236	A	353	LEU	0	-0.001	0.004	46.869	-0.019	-0.019	0.000	0.000	0.000	0.000
237	A	354	HIS	0	-0.131	-0.067	50.942	0.073	0.073	0.000	0.000	0.000	0.000
238	A	355	PHE	0	-0.002	-0.010	53.627	-0.095	-0.095	0.000	0.000	0.000	0.000
239	A	356	THR	0	-0.048	-0.029	55.901	0.068	0.068	0.000	0.000	0.000	0.000
240	A	357	GLY	0	0.026	0.010	58.507	-0.061	-0.061	0.000	0.000	0.000	0.000
241	A	358	THR	0	-0.059	-0.011	58.849	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	359	ASN	0	-0.030	-0.043	61.507	-0.104	-0.104	0.000	0.000	0.000	0.000
243	A	360	ASP	-1	-0.912	-0.956	64.182	4.785	4.785	0.000	0.000	0.000	0.000
244	A	361	VAL	0	-0.074	-0.039	64.850	0.019	0.019	0.000	0.000	0.000	0.000
245	A	362	GLY	0	0.021	0.021	65.343	-0.027	-0.027	0.000	0.000	0.000	0.000
246	A	363	GLU	-1	-0.841	-0.902	59.919	5.243	5.243	0.000	0.000	0.000	0.000
247	A	364	VAL	0	-0.008	-0.006	57.456	0.030	0.030	0.000	0.000	0.000	0.000
248	A	365	GLY	0	0.019	0.012	55.152	0.010	0.010	0.000	0.000	0.000	0.000
249	A	366	ARG	1	0.834	0.925	47.762	-6.385	-6.385	0.000	0.000	0.000	0.000
250	A	367	GLY	0	0.144	0.046	49.178	0.122	0.122	0.000	0.000	0.000	0.000
251	A	368	ILE	0	-0.048	-0.010	48.896	-0.149	-0.149	0.000	0.000	0.000	0.000
252	A	369	ALA	0	0.031	0.020	48.609	0.162	0.162	0.000	0.000	0.000	0.000
253	A	370	LEU	0	0.007	0.021	48.683	-0.125	-0.125	0.000	0.000	0.000	0.000
254	A	371	THR	0	-0.042	-0.037	50.627	-0.029	-0.029	0.000	0.000	0.000	0.000
255	A	372	LEU	0	-0.030	-0.005	51.212	-0.019	-0.019	0.000	0.000	0.000	0.000
256	A	373	PHE	0	0.007	0.001	55.395	-0.069	-0.069	0.000	0.000	0.000	0.000
257	A	374	ASN	0	-0.003	-0.004	56.625	0.083	0.083	0.000	0.000	0.000	0.000
258	A	375	LEU	0	0.078	0.031	60.429	-0.035	-0.035	0.000	0.000	0.000	0.000
259	A	376	ALA	0	0.038	0.005	64.205	0.033	0.033	0.000	0.000	0.000	0.000
260	A	377	ASP	-1	-0.752	-0.869	65.869	4.816	4.816	0.000	0.000	0.000	0.000
261	A	378	THR	0	-0.048	-0.020	68.040	-0.018	-0.018	0.000	0.000	0.000	0.000
262	A	379	LEU	0	0.009	-0.005	68.481	-0.047	-0.047	0.000	0.000	0.000	0.000
263	A	380	LEU	0	-0.006	0.023	64.497	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	381	GLY	0	0.016	0.009	68.354	0.009	0.009	0.000	0.000	0.000	0.000
265	A	382	GLY	0	-0.036	-0.011	71.390	-0.030	-0.030	0.000	0.000	0.000	0.000
266	A	383	LEU	0	-0.043	-0.015	64.912	0.009	0.009	0.000	0.000	0.000	0.000
267	A	384	PRO	0	0.026	0.006	67.739	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	385	THR	0	0.032	0.004	65.979	0.042	0.042	0.000	0.000	0.000	0.000
269	A	386	GLU	-1	-0.844	-0.925	63.048	5.079	5.079	0.000	0.000	0.000	0.000
270	A	387	LEU	0	-0.001	-0.007	62.325	0.087	0.087	0.000	0.000	0.000	0.000
271	A	388	ILE	0	-0.023	-0.005	62.031	0.091	0.091	0.000	0.000	0.000	0.000
272	A	389	SER	0	-0.035	-0.032	61.819	0.019	0.019	0.000	0.000	0.000	0.000
273	A	390	SER	0	-0.060	-0.043	57.389	0.081	0.081	0.000	0.000	0.000	0.000
274	A	391	ALA	0	0.014	0.000	55.969	0.088	0.088	0.000	0.000	0.000	0.000
275	A	392	GLY	0	0.020	0.025	57.782	-0.016	-0.016	0.000	0.000	0.000	0.000
276	A	393	GLY	0	0.004	-0.017	61.011	-0.039	-0.039	0.000	0.000	0.000	0.000
277	A	394	GLN	0	-0.038	-0.044	57.035	0.091	0.091	0.000	0.000	0.000	0.000
278	A	395	LEU	0	0.015	0.012	50.967	0.099	0.099	0.000	0.000	0.000	0.000
279	A	396	PHE	0	0.035	0.039	54.828	-0.135	-0.135	0.000	0.000	0.000	0.000
280	A	397	TYR	0	-0.008	-0.023	48.643	0.068	0.068	0.000	0.000	0.000	0.000
281	A	398	SER	0	-0.051	-0.039	53.338	-0.119	-0.119	0.000	0.000	0.000	0.000
282	A	399	ARG	1	0.912	0.949	53.159	-5.602	-5.602	0.000	0.000	0.000	0.000
283	A	400	PRO	0	0.009	0.031	53.733	-0.140	-0.140	0.000	0.000	0.000	0.000
284	A	401	VAL	0	0.025	0.005	56.692	0.004	0.004	0.000	0.000	0.000	0.000
285	A	402	VAL	0	-0.046	-0.003	60.249	-0.009	-0.009	0.000	0.000	0.000	0.000
286	A	403	SER	0	0.056	0.016	62.761	-0.087	-0.087	0.000	0.000	0.000	0.000
287	A	404	ALA	0	0.005	-0.006	65.813	0.003	0.003	0.000	0.000	0.000	0.000
288	A	405	ASN	0	-0.096	-0.046	66.902	-0.038	-0.038	0.000	0.000	0.000	0.000
289	A	406	GLY	0	-0.003	0.005	65.251	0.009	0.009	0.000	0.000	0.000	0.000
290	A	407	GLU	-1	-0.906	-0.949	63.708	4.803	4.803	0.000	0.000	0.000	0.000
291	A	408	PRO	0	-0.024	-0.018	58.824	0.014	0.014	0.000	0.000	0.000	0.000
292	A	409	THR	0	0.033	-0.002	60.350	-0.076	-0.076	0.000	0.000	0.000	0.000
293	A	410	VAL	0	-0.005	0.011	56.212	0.062	0.062	0.000	0.000	0.000	0.000
294	A	411	LYS	1	0.919	0.966	58.615	-5.225	-5.225	0.000	0.000	0.000	0.000
295	A	412	LEU	0	-0.060	-0.035	58.175	0.109	0.109	0.000	0.000	0.000	0.000
296	A	413	TYR	0	-0.025	-0.035	55.739	-0.023	-0.023	0.000	0.000	0.000	0.000
297	A	414	THR	0	0.008	0.005	56.949	0.062	0.062	0.000	0.000	0.000	0.000
298	A	415	SER	0	0.019	0.002	53.122	0.087	0.087	0.000	0.000	0.000	0.000
299	A	416	VAL	0	0.058	0.036	47.730	-0.064	-0.064	0.000	0.000	0.000	0.000
300	A	417	GLU	-1	-0.826	-0.899	51.196	6.042	6.042	0.000	0.000	0.000	0.000
301	A	418	ASN	0	-0.028	-0.025	52.412	0.023	0.023	0.000	0.000	0.000	0.000
302	A	419	ALA	0	0.026	0.010	52.488	-0.073	-0.073	0.000	0.000	0.000	0.000
303	A	420	GLN	0	-0.038	-0.021	48.239	0.063	0.063	0.000	0.000	0.000	0.000
304	A	421	GLN	0	-0.097	-0.044	52.867	-0.156	-0.156	0.000	0.000	0.000	0.000
305	A	422	ASP	-1	-0.804	-0.873	56.076	5.207	5.207	0.000	0.000	0.000	0.000
306	A	423	LYS	1	0.841	0.929	57.935	-5.499	-5.499	0.000	0.000	0.000	0.000
307	A	424	GLY	0	0.034	0.000	60.034	0.054	0.054	0.000	0.000	0.000	0.000
308	A	425	ILE	0	-0.021	-0.006	59.995	-0.026	-0.026	0.000	0.000	0.000	0.000
309	A	426	ALA	0	0.019	0.019	63.458	-0.048	-0.048	0.000	0.000	0.000	0.000
310	A	427	ILE	0	-0.018	-0.005	67.131	-0.014	-0.014	0.000	0.000	0.000	0.000
311	A	428	PRO	0	-0.032	-0.013	69.216	-0.037	-0.037	0.000	0.000	0.000	0.000
312	A	429	HIS	0	-0.028	-0.035	72.579	-0.055	-0.055	0.000	0.000	0.000	0.000
313	A	430	ASP	-1	-0.816	-0.903	71.150	4.497	4.497	0.000	0.000	0.000	0.000
314	A	431	ILE	0	-0.020	-0.003	68.487	-0.046	-0.046	0.000	0.000	0.000	0.000
315	A	432	ASP	-1	-0.861	-0.923	69.322	4.516	4.516	0.000	0.000	0.000	0.000
316	A	433	LEU	0	0.002	-0.028	63.681	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	434	GLY	0	-0.009	-0.002	67.280	0.031	0.031	0.000	0.000	0.000	0.000
318	A	435	GLU	-1	-0.834	-0.898	66.541	4.655	4.655	0.000	0.000	0.000	0.000
319	A	436	SER	0	0.020	0.010	62.975	0.048	0.048	0.000	0.000	0.000	0.000
320	A	437	ARG	1	0.780	0.881	55.283	-5.655	-5.655	0.000	0.000	0.000	0.000
321	A	438	VAL	0	-0.009	0.007	57.425	0.028	0.028	0.000	0.000	0.000	0.000
322	A	439	VAL	0	-0.024	-0.027	51.683	0.034	0.034	0.000	0.000	0.000	0.000
323	A	440	ILE	0	-0.003	0.012	51.646	-0.019	-0.019	0.000	0.000	0.000	0.000
324	A	441	GLN	0	-0.023	-0.022	47.116	0.061	0.061	0.000	0.000	0.000	0.000
325	A	442	ASP	-1	-0.772	-0.888	44.800	6.773	6.773	0.000	0.000	0.000	0.000
326	A	443	TYR	0	-0.050	-0.010	44.669	0.081	0.081	0.000	0.000	0.000	0.000
327	A	444	ASP	-1	-0.749	-0.860	43.955	7.122	7.122	0.000	0.000	0.000	0.000
328	A	445	ASN	0	-0.095	-0.055	43.464	-0.175	-0.175	0.000	0.000	0.000	0.000
329	A	446	GLN	0	0.015	-0.003	44.452	0.077	0.077	0.000	0.000	0.000	0.000
330	A	447	HIS	0	-0.047	-0.022	46.541	-0.018	-0.018	0.000	0.000	0.000	0.000
331	A	448	GLU	-1	-0.850	-0.949	46.630	6.262	6.262	0.000	0.000	0.000	0.000
332	A	449	GLN	0	-0.076	-0.048	45.576	0.215	0.215	0.000	0.000	0.000	0.000
333	A	450	ASP	-1	-0.829	-0.894	42.788	7.222	7.222	0.000	0.000	0.000	0.000
334	A	451	ARG	1	0.778	0.867	40.183	-7.282	-7.282	0.000	0.000	0.000	0.000
335	A	452	PRO	0	-0.033	-0.011	38.302	-0.091	-0.091	0.000	0.000	0.000	0.000
336	A	453	THR	0	-0.007	-0.010	38.842	0.023	0.023	0.000	0.000	0.000	0.000
337	A	454	PRO	0	0.022	0.017	34.386	0.140	0.140	0.000	0.000	0.000	0.000
338	A	455	SER	0	0.014	-0.008	31.336	0.022	0.022	0.000	0.000	0.000	0.000
339	A	456	PRO	0	-0.033	-0.020	30.082	-0.024	-0.024	0.000	0.000	0.000	0.000
340	A	457	ALA	0	-0.004	0.017	32.475	-0.071	-0.071	0.000	0.000	0.000	0.000
341	A	458	PRO	0	-0.003	0.010	36.112	0.005	0.005	0.000	0.000	0.000	0.000
342	A	459	SER	0	0.018	0.012	38.163	-0.125	-0.125	0.000	0.000	0.000	0.000
343	A	460	ARG	1	0.836	0.882	40.051	-6.546	-6.546	0.000	0.000	0.000	0.000
344	A	461	PRO	0	-0.024	-0.015	43.698	-0.010	-0.010	0.000	0.000	0.000	0.000
345	A	462	PHE	0	0.076	0.030	45.154	-0.114	-0.114	0.000	0.000	0.000	0.000
346	A	463	SER	0	0.003	-0.016	47.561	-0.098	-0.098	0.000	0.000	0.000	0.000
347	A	464	VAL	0	-0.060	-0.009	47.342	-0.130	-0.130	0.000	0.000	0.000	0.000
348	A	465	LEU	0	0.011	0.015	49.940	0.026	0.026	0.000	0.000	0.000	0.000
349	A	466	ARG	1	0.953	0.974	48.310	-6.376	-6.376	0.000	0.000	0.000	0.000
350	A	467	ALA	0	0.003	-0.002	54.473	-0.028	-0.028	0.000	0.000	0.000	0.000
351	A	468	ASN	0	-0.067	-0.032	56.472	-0.030	-0.030	0.000	0.000	0.000	0.000
352	A	469	ASP	-1	-0.695	-0.781	51.946	6.239	6.239	0.000	0.000	0.000	0.000
353	A	470	VAL	0	-0.017	-0.025	54.177	-0.121	-0.121	0.000	0.000	0.000	0.000
354	A	471	LEU	0	-0.022	-0.005	53.319	0.151	0.151	0.000	0.000	0.000	0.000
355	A	472	TRP	0	0.049	0.007	53.223	-0.116	-0.116	0.000	0.000	0.000	0.000
356	A	473	LEU	0	-0.033	-0.019	54.209	0.091	0.091	0.000	0.000	0.000	0.000
357	A	474	SER	0	0.008	0.005	53.163	-0.106	-0.106	0.000	0.000	0.000	0.000
358	A	475	LEU	0	-0.044	-0.032	55.635	0.069	0.069	0.000	0.000	0.000	0.000
359	A	476	THR	0	0.001	-0.002	55.524	-0.016	-0.016	0.000	0.000	0.000	0.000
360	A	477	ALA	0	0.017	0.022	57.958	-0.027	-0.027	0.000	0.000	0.000	0.000
361	A	478	ALA	0	-0.057	-0.034	60.997	-0.032	-0.032	0.000	0.000	0.000	0.000
362	A	479	GLU	-1	-0.786	-0.867	63.730	4.886	4.886	0.000	0.000	0.000	0.000
363	A	480	TYR	0	0.016	0.026	67.181	0.005	0.005	0.000	0.000	0.000	0.000
364	A	481	ASP	-1	-0.842	-0.905	69.962	4.474	4.474	0.000	0.000	0.000	0.000
365	A	482	GLN	0	-0.019	-0.042	71.699	-0.053	-0.053	0.000	0.000	0.000	0.000
366	A	483	THR	0	-0.048	-0.009	72.240	-0.022	-0.022	0.000	0.000	0.000	0.000
367	A	484	THR	0	-0.023	-0.034	74.452	0.000	0.000	0.000	0.000	0.000	0.000
368	A	485	TYR	0	0.085	0.034	76.451	-0.083	-0.083	0.000	0.000	0.000	0.000
369	A	486	GLY	0	-0.006	0.008	79.876	-0.041	-0.041	0.000	0.000	0.000	0.000
370	A	487	SER	0	-0.070	-0.044	81.989	-0.070	-0.070	0.000	0.000	0.000	0.000
371	A	488	SER	0	-0.027	-0.021	79.650	0.014	0.014	0.000	0.000	0.000	0.000
372	A	489	THR	0	-0.031	0.014	78.603	0.021	0.021	0.000	0.000	0.000	0.000
373	A	490	ASN	0	0.023	0.007	72.475	0.042	0.042	0.000	0.000	0.000	0.000
374	A	491	PRO	0	0.016	0.032	73.593	0.032	0.032	0.000	0.000	0.000	0.000
375	A	492	MET	0	-0.042	-0.034	67.757	0.029	0.029	0.000	0.000	0.000	0.000
376	A	493	TYR	0	0.001	-0.022	65.775	0.026	0.026	0.000	0.000	0.000	0.000
377	A	494	VAL	0	0.014	0.002	63.313	0.076	0.076	0.000	0.000	0.000	0.000
378	A	495	SER	0	0.016	0.001	58.984	0.017	0.017	0.000	0.000	0.000	0.000
379	A	496	ASP	-1	-0.913	-0.956	58.264	5.512	5.512	0.000	0.000	0.000	0.000
380	A	497	THR	0	-0.026	-0.024	53.424	0.147	0.147	0.000	0.000	0.000	0.000
381	A	498	VAL	0	0.008	-0.001	55.223	-0.038	-0.038	0.000	0.000	0.000	0.000
382	A	499	THR	0	-0.045	-0.017	49.356	0.070	0.070	0.000	0.000	0.000	0.000
383	A	500	PHE	0	0.030	0.024	51.652	-0.093	-0.093	0.000	0.000	0.000	0.000
384	A	501	VAL	0	0.013	-0.014	47.934	0.154	0.154	0.000	0.000	0.000	0.000
385	A	502	ASN	0	-0.043	-0.015	48.585	-0.064	-0.064	0.000	0.000	0.000	0.000
386	A	503	VAL	0	0.038	0.013	48.787	0.135	0.135	0.000	0.000	0.000	0.000
387	A	504	ALA	0	-0.005	0.006	48.929	0.084	0.084	0.000	0.000	0.000	0.000
388	A	505	THR	0	-0.056	-0.027	44.594	0.132	0.132	0.000	0.000	0.000	0.000
389	A	506	GLY	0	0.068	0.038	44.613	0.156	0.156	0.000	0.000	0.000	0.000
390	A	507	ALA	0	-0.045	-0.029	44.637	0.070	0.070	0.000	0.000	0.000	0.000
391	A	508	GLN	0	-0.014	-0.007	44.913	-0.195	-0.195	0.000	0.000	0.000	0.000
392	A	509	GLY	0	0.026	0.015	46.297	0.135	0.135	0.000	0.000	0.000	0.000
393	A	510	VAL	0	-0.022	0.000	47.814	-0.136	-0.136	0.000	0.000	0.000	0.000
394	A	511	SER	0	0.028	-0.018	50.294	0.011	0.011	0.000	0.000	0.000	0.000
395	A	512	ARG	1	0.985	0.988	50.646	-6.172	-6.172	0.000	0.000	0.000	0.000
396	A	513	SER	0	-0.049	-0.041	47.659	0.007	0.007	0.000	0.000	0.000	0.000
397	A	514	LEU	0	0.008	0.033	48.439	0.083	0.083	0.000	0.000	0.000	0.000
398	A	515	ASP	-1	-0.836	-0.925	48.885	6.270	6.270	0.000	0.000	0.000	0.000
399	A	516	TRP	0	0.077	0.025	51.226	0.061	0.061	0.000	0.000	0.000	0.000
400	A	517	SER	0	-0.019	0.000	53.377	-0.060	-0.060	0.000	0.000	0.000	0.000
401	A	518	LYS	1	0.839	0.910	47.568	-6.541	-6.541	0.000	0.000	0.000	0.000
402	A	519	VAL	0	-0.072	-0.007	50.676	0.109	0.109	0.000	0.000	0.000	0.000
403	A	520	THR	0	-0.042	-0.027	51.213	-0.108	-0.108	0.000	0.000	0.000	0.000
404	A	521	LEU	0	-0.018	-0.003	53.559	0.049	0.049	0.000	0.000	0.000	0.000
405	A	522	ASP	-1	-0.821	-0.951	54.890	5.470	5.470	0.000	0.000	0.000	0.000
406	A	523	GLY	0	-0.024	-0.004	53.157	-0.049	-0.049	0.000	0.000	0.000	0.000
407	A	524	ARG	1	0.897	0.947	54.236	-5.132	-5.132	0.000	0.000	0.000	0.000
408	A	525	PRO	0	0.039	0.024	55.745	0.052	0.052	0.000	0.000	0.000	0.000
409	A	526	LEU	0	0.018	0.002	56.237	-0.104	-0.104	0.000	0.000	0.000	0.000
410	A	527	THR	0	-0.007	-0.004	58.700	0.000	0.000	0.000	0.000	0.000	0.000
411	A	528	THR	0	0.021	0.019	62.115	0.028	0.028	0.000	0.000	0.000	0.000
412	A	529	ILE	0	-0.029	-0.017	64.103	-0.072	-0.072	0.000	0.000	0.000	0.000
413	A	530	GLN	0	0.003	-0.005	67.117	0.007	0.007	0.000	0.000	0.000	0.000
414	A	531	GLN	0	0.039	0.045	68.982	-0.112	-0.112	0.000	0.000	0.000	0.000
415	A	532	TYR	0	0.025	-0.012	70.937	0.032	0.032	0.000	0.000	0.000	0.000
416	A	533	SER	0	-0.017	-0.001	71.199	-0.022	-0.022	0.000	0.000	0.000	0.000
417	A	534	LYS	1	0.827	0.897	66.112	-4.763	-4.763	0.000	0.000	0.000	0.000
418	A	535	THR	0	-0.003	0.007	64.127	-0.025	-0.025	0.000	0.000	0.000	0.000
419	A	536	PHE	0	-0.015	-0.033	63.023	0.058	0.058	0.000	0.000	0.000	0.000
420	A	537	PHE	0	-0.007	-0.011	57.928	-0.020	-0.020	0.000	0.000	0.000	0.000
421	A	538	VAL	0	0.005	-0.002	61.422	-0.018	-0.018	0.000	0.000	0.000	0.000
422	A	539	LEU	0	-0.006	0.002	57.033	0.084	0.084	0.000	0.000	0.000	0.000
423	A	540	PRO	0	0.029	0.019	60.800	-0.064	-0.064	0.000	0.000	0.000	0.000
424	A	541	LEU	0	0.032	0.038	60.572	0.096	0.096	0.000	0.000	0.000	0.000
425	A	542	ARG	1	0.908	0.964	61.366	-5.200	-5.200	0.000	0.000	0.000	0.000
426	A	543	GLY	0	0.023	0.018	64.711	0.032	0.032	0.000	0.000	0.000	0.000
427	A	544	LYS	1	0.863	0.918	67.399	-4.465	-4.465	0.000	0.000	0.000	0.000
428	A	545	LEU	0	-0.026	-0.008	61.894	0.072	0.072	0.000	0.000	0.000	0.000
429	A	546	SER	0	-0.014	-0.001	63.345	-0.074	-0.074	0.000	0.000	0.000	0.000
430	A	547	PHE	0	-0.001	0.003	62.690	0.096	0.096	0.000	0.000	0.000	0.000
431	A	548	TRP	0	-0.021	-0.007	58.636	-0.080	-0.080	0.000	0.000	0.000	0.000
432	A	549	GLU	-1	-0.772	-0.866	63.220	4.964	4.964	0.000	0.000	0.000	0.000
433	A	550	ALA	0	-0.002	0.000	58.962	0.033	0.033	0.000	0.000	0.000	0.000
434	A	551	GLY	0	0.014	0.018	58.960	0.102	0.102	0.000	0.000	0.000	0.000
435	A	552	THR	0	-0.089	-0.073	60.429	-0.040	-0.040	0.000	0.000	0.000	0.000
436	A	553	THR	0	0.017	0.009	63.811	0.022	0.022	0.000	0.000	0.000	0.000
437	A	554	LYS	1	0.830	0.908	65.903	-4.865	-4.865	0.000	0.000	0.000	0.000
438	A	555	ALA	0	0.052	0.013	67.133	0.059	0.059	0.000	0.000	0.000	0.000
439	A	556	GLY	0	0.014	0.005	68.394	-0.030	-0.030	0.000	0.000	0.000	0.000
440	A	557	TYR	0	-0.037	-0.032	69.293	-0.032	-0.032	0.000	0.000	0.000	0.000
441	A	558	PRO	0	0.031	0.035	70.815	0.026	0.026	0.000	0.000	0.000	0.000
442	A	559	TYR	0	0.020	0.005	72.088	-0.065	-0.065	0.000	0.000	0.000	0.000
443	A	560	ASN	0	-0.016	-0.012	74.471	-0.113	-0.113	0.000	0.000	0.000	0.000
444	A	561	TYR	0	-0.027	-0.018	74.590	0.022	0.022	0.000	0.000	0.000	0.000
445	A	562	ASN	0	0.002	-0.003	75.319	0.023	0.023	0.000	0.000	0.000	0.000
446	A	563	THR	0	-0.011	-0.001	75.933	-0.001	-0.001	0.000	0.000	0.000	0.000
447	A	564	THR	0	0.085	0.038	74.759	0.054	0.054	0.000	0.000	0.000	0.000
448	A	565	ALA	0	-0.032	-0.005	72.956	0.051	0.051	0.000	0.000	0.000	0.000
449	A	566	SER	0	-0.012	-0.003	67.250	-0.024	-0.024	0.000	0.000	0.000	0.000
450	A	567	ASP	-1	-0.856	-0.934	66.402	4.665	4.665	0.000	0.000	0.000	0.000
451	A	568	GLN	0	-0.048	-0.046	64.633	0.047	0.047	0.000	0.000	0.000	0.000
452	A	569	ILE	0	-0.029	0.000	59.620	-0.031	-0.031	0.000	0.000	0.000	0.000
453	A	570	LEU	0	0.001	0.017	62.282	0.043	0.043	0.000	0.000	0.000	0.000
454	A	571	ILE	0	0.019	-0.011	57.200	0.061	0.061	0.000	0.000	0.000	0.000
455	A	572	GLU	-1	-0.835	-0.874	60.484	4.901	4.901	0.000	0.000	0.000	0.000
456	A	573	ASN	0	0.029	0.002	58.749	0.204	0.204	0.000	0.000	0.000	0.000
457	A	574	ALA	0	0.008	-0.013	60.435	-0.003	-0.003	0.000	0.000	0.000	0.000
458	A	575	PRO	0	0.006	0.022	58.850	0.082	0.082	0.000	0.000	0.000	0.000
459	A	576	GLY	0	0.011	-0.001	56.974	0.099	0.099	0.000	0.000	0.000	0.000
460	A	577	HIS	1	0.763	0.894	53.731	-5.852	-5.852	0.000	0.000	0.000	0.000
461	A	578	ARG	1	0.839	0.901	57.820	-5.003	-5.003	0.000	0.000	0.000	0.000
462	A	579	VAL	0	-0.001	0.002	57.981	0.012	0.012	0.000	0.000	0.000	0.000
463	A	580	CYS	0	0.025	0.032	61.277	-0.052	-0.052	0.000	0.000	0.000	0.000
464	A	581	ILE	0	0.030	0.027	63.180	0.006	0.006	0.000	0.000	0.000	0.000
465	A	582	SER	0	-0.019	-0.013	65.956	-0.065	-0.065	0.000	0.000	0.000	0.000
466	A	583	THR	0	0.012	0.000	69.249	0.021	0.021	0.000	0.000	0.000	0.000
467	A	584	TYR	0	-0.005	-0.004	71.794	-0.040	-0.040	0.000	0.000	0.000	0.000
468	A	585	THR	0	0.026	0.009	74.610	-0.057	-0.057	0.000	0.000	0.000	0.000
469	A	586	THR	0	0.006	0.022	72.885	0.067	0.067	0.000	0.000	0.000	0.000
470	A	587	ASN	0	-0.016	-0.039	70.465	-0.047	-0.047	0.000	0.000	0.000	0.000
471	A	588	LEU	0	-0.010	0.022	65.374	0.013	0.013	0.000	0.000	0.000	0.000
472	A	589	GLY	0	0.053	0.004	69.257	-0.030	-0.030	0.000	0.000	0.000	0.000
473	A	590	SER	0	-0.042	-0.002	65.802	-0.046	-0.046	0.000	0.000	0.000	0.000
474	A	591	GLY	0	0.044	0.016	66.440	0.033	0.033	0.000	0.000	0.000	0.000
475	A	592	PRO	0	-0.020	-0.007	61.160	0.030	0.030	0.000	0.000	0.000	0.000
476	A	593	VAL	0	0.026	0.028	62.697	0.038	0.038	0.000	0.000	0.000	0.000
477	A	594	SER	0	-0.009	-0.001	59.406	0.077	0.077	0.000	0.000	0.000	0.000
478	A	595	ILE	0	-0.037	-0.020	60.869	-0.054	-0.054	0.000	0.000	0.000	0.000
479	A	596	SER	0	0.021	0.025	58.302	0.128	0.128	0.000	0.000	0.000	0.000
480	A	597	ALA	0	0.005	-0.010	58.534	-0.117	-0.117	0.000	0.000	0.000	0.000
481	A	598	VAL	0	0.022	0.021	57.225	0.117	0.117	0.000	0.000	0.000	0.000
482	A	599	GLY	0	0.032	0.000	58.638	-0.114	-0.114	0.000	0.000	0.000	0.000
483	A	600	VAL	0	-0.016	0.006	58.571	0.109	0.109	0.000	0.000	0.000	0.000
484	A	601	LEU	0	0.047	0.020	55.681	-0.099	-0.099	0.000	0.000	0.000	0.000
485	A	602	ALA	0	-0.068	-0.048	59.644	-0.001	-0.001	0.000	0.000	0.000	0.000
486	A	603	PRO	0	0.032	0.000	60.615	0.056	0.056	0.000	0.000	0.000	0.000
487	A	604	HIS	0	0.027	0.037	59.199	-0.133	-0.133	0.000	0.000	0.000	0.000
488	A	605	SER	0	-0.048	-0.018	61.987	-0.070	-0.070	0.000	0.000	0.000	0.000

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