FMO DATABASE

FMODB ID: YZ8L2

Calculation Name: 1R5B-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1R5B

Chain ID: A

ChEMBL ID:

UniProt ID: O74718

Base Structure: X-ray

Registration Date: 2023-09-20

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	409
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6900637.260566
FMO2-HF: Nuclear repulsion	6737501.771571
FMO2-HF: Total energy	-163135.488994
FMO2-MP2: Total energy	-163605.280556

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:215:THR)

Summations of interaction energy for fragment #1(A:215:THR)

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.
-7.033	-2.049	1.566	-2.78	-3.766	-0.011

Interaction energy analysis for fragmet #1(A:215:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.057 / q_NPA : -0.022

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	217	ASP	-1	-0.847	-0.896	3.781	-3.064	-1.436	-0.011	-0.812	-0.804	0.002
4	A	218	ALA	0	-0.066	-0.019	6.368	0.480	0.480	0.000	0.000	0.000	0.000
5	A	219	THR	0	-0.057	-0.065	8.612	0.273	0.273	0.000	0.000	0.000	0.000
6	A	220	ASP	-1	-0.766	-0.870	11.804	-1.215	-1.215	0.000	0.000	0.000	0.000
7	A	221	LEU	0	-0.050	-0.005	13.359	0.191	0.191	0.000	0.000	0.000	0.000
8	A	222	GLN	0	-0.020	-0.020	16.315	0.178	0.178	0.000	0.000	0.000	0.000
9	A	223	ASN	0	-0.077	-0.041	14.717	-0.045	-0.045	0.000	0.000	0.000	0.000
10	A	224	GLU	-1	-0.793	-0.847	15.024	-0.601	-0.601	0.000	0.000	0.000	0.000
11	A	225	VAL	0	-0.068	-0.040	18.266	0.067	0.067	0.000	0.000	0.000	0.000
12	A	226	ASP	-1	-0.915	-0.955	21.995	-0.305	-0.305	0.000	0.000	0.000	0.000
13	A	227	GLN	0	0.028	0.005	25.207	0.013	0.013	0.000	0.000	0.000	0.000
14	A	228	GLU	-1	-0.781	-0.890	28.930	-0.254	-0.254	0.000	0.000	0.000	0.000
15	A	229	LEU	0	-0.057	-0.019	28.567	0.001	0.001	0.000	0.000	0.000	0.000
16	A	230	LEU	0	0.026	0.023	25.123	-0.004	-0.004	0.000	0.000	0.000	0.000
17	A	231	LYS	1	0.813	0.887	28.844	0.233	0.233	0.000	0.000	0.000	0.000
18	A	232	ASP	-1	-0.902	-0.936	31.985	-0.201	-0.201	0.000	0.000	0.000	0.000
19	A	233	MET	0	-0.038	0.004	28.148	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	234	TYR	0	-0.048	-0.049	24.322	-0.010	-0.010	0.000	0.000	0.000	0.000
21	A	235	GLY	0	-0.013	0.001	29.355	0.008	0.008	0.000	0.000	0.000	0.000
22	A	236	LYS	1	0.836	0.909	30.552	0.213	0.213	0.000	0.000	0.000	0.000
23	A	237	GLU	-1	-0.745	-0.837	27.794	-0.403	-0.403	0.000	0.000	0.000	0.000
24	A	238	HIS	0	-0.052	-0.038	31.026	0.034	0.034	0.000	0.000	0.000	0.000
25	A	239	VAL	0	0.009	0.012	32.502	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	240	ASN	0	-0.059	-0.034	34.973	0.017	0.017	0.000	0.000	0.000	0.000
27	A	241	ILE	0	-0.023	-0.006	37.624	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	242	VAL	0	0.002	0.014	40.047	0.009	0.009	0.000	0.000	0.000	0.000
29	A	243	PHE	0	0.023	0.007	42.781	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	244	ILE	0	-0.016	-0.009	44.419	0.007	0.007	0.000	0.000	0.000	0.000
31	A	245	GLY	0	0.087	0.045	47.622	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	246	HIS	0	0.028	0.019	50.506	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	247	VAL	0	-0.002	-0.003	53.537	-0.004	-0.004	0.000	0.000	0.000	0.000
34	A	248	ASP	-1	-0.846	-0.926	55.623	-0.092	-0.092	0.000	0.000	0.000	0.000
35	A	249	ALA	0	-0.058	-0.021	52.234	0.000	0.000	0.000	0.000	0.000	0.000
36	A	250	GLY	0	0.033	0.014	52.408	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	251	LYS	1	0.899	0.941	49.353	0.118	0.118	0.000	0.000	0.000	0.000
38	A	252	SER	0	0.034	0.011	49.719	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	253	THR	0	-0.024	-0.021	51.740	-0.004	-0.004	0.000	0.000	0.000	0.000
40	A	254	LEU	0	0.008	0.002	45.538	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	255	GLY	0	0.031	0.019	47.007	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	256	GLY	0	0.023	0.004	47.998	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	257	ASN	0	-0.023	-0.022	48.613	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	258	ILE	0	0.015	0.007	43.204	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	259	LEU	0	-0.029	-0.015	45.262	-0.004	-0.004	0.000	0.000	0.000	0.000
46	A	260	PHE	0	-0.039	-0.018	47.004	0.001	0.001	0.000	0.000	0.000	0.000
47	A	261	LEU	0	-0.011	-0.004	45.779	0.000	0.000	0.000	0.000	0.000	0.000
48	A	262	THR	0	-0.071	-0.042	41.176	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	263	GLY	0	-0.020	-0.006	44.161	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	264	MET	0	-0.048	-0.009	42.321	0.003	0.003	0.000	0.000	0.000	0.000
51	A	265	VAL	0	-0.032	-0.015	46.919	0.005	0.005	0.000	0.000	0.000	0.000
52	A	266	ASP	-1	-0.753	-0.866	50.716	-0.101	-0.101	0.000	0.000	0.000	0.000
53	A	267	LYS	1	0.858	0.911	53.659	0.091	0.091	0.000	0.000	0.000	0.000
54	A	268	ARG	1	0.931	0.962	55.581	0.085	0.085	0.000	0.000	0.000	0.000
55	A	269	THR	0	-0.046	-0.044	53.722	0.002	0.002	0.000	0.000	0.000	0.000
56	A	270	MET	0	0.000	0.014	52.339	0.001	0.001	0.000	0.000	0.000	0.000
57	A	271	GLU	-1	-0.732	-0.874	54.383	-0.090	-0.090	0.000	0.000	0.000	0.000
58	A	272	LYS	1	0.784	0.911	57.563	0.100	0.100	0.000	0.000	0.000	0.000
59	A	273	ILE	0	0.018	0.004	51.742	0.002	0.002	0.000	0.000	0.000	0.000
60	A	274	GLU	-1	-0.901	-0.927	55.831	-0.101	-0.101	0.000	0.000	0.000	0.000
61	A	275	ARG	1	0.875	0.942	56.995	0.090	0.090	0.000	0.000	0.000	0.000
62	A	276	GLU	-1	-0.906	-0.971	58.545	-0.092	-0.092	0.000	0.000	0.000	0.000
63	A	277	ALA	0	-0.003	0.010	55.855	0.000	0.000	0.000	0.000	0.000	0.000
64	A	278	LYS	1	0.902	0.971	57.809	0.079	0.079	0.000	0.000	0.000	0.000
65	A	279	GLU	-1	-0.984	-0.992	56.810	-0.099	-0.099	0.000	0.000	0.000	0.000
66	A	308	ARG	1	0.742	0.814	44.254	0.154	0.154	0.000	0.000	0.000	0.000
67	A	309	ALA	0	0.018	0.018	45.664	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	310	TYR	0	0.004	-0.001	41.346	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	311	PHE	0	0.039	0.017	39.584	0.009	0.009	0.000	0.000	0.000	0.000
70	A	312	GLU	-1	-0.780	-0.874	38.226	-0.221	-0.221	0.000	0.000	0.000	0.000
71	A	313	THR	0	-0.009	-0.023	34.440	0.013	0.013	0.000	0.000	0.000	0.000
72	A	314	GLU	-1	-0.866	-0.924	31.292	-0.293	-0.293	0.000	0.000	0.000	0.000
73	A	315	HIS	1	0.812	0.859	29.607	0.327	0.327	0.000	0.000	0.000	0.000
74	A	316	ARG	1	0.770	0.881	28.937	0.342	0.342	0.000	0.000	0.000	0.000
75	A	317	ARG	1	0.804	0.894	33.666	0.228	0.228	0.000	0.000	0.000	0.000
76	A	318	PHE	0	0.016	0.003	34.813	-0.008	-0.008	0.000	0.000	0.000	0.000
77	A	319	SER	0	-0.004	-0.005	38.660	0.018	0.018	0.000	0.000	0.000	0.000
78	A	320	LEU	0	0.006	0.002	41.003	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	321	LEU	0	-0.014	0.002	40.815	0.008	0.008	0.000	0.000	0.000	0.000
80	A	322	ASP	-1	-0.817	-0.880	44.650	-0.136	-0.136	0.000	0.000	0.000	0.000
81	A	323	ALA	0	-0.002	-0.006	46.948	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	324	PRO	0	0.002	0.011	47.275	-0.003	-0.003	0.000	0.000	0.000	0.000
83	A	336	GLY	0	0.047	0.015	36.353	0.003	0.003	0.000	0.000	0.000	0.000
84	A	337	ALA	0	0.008	-0.002	37.403	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	338	SER	0	0.011	-0.004	39.654	0.002	0.002	0.000	0.000	0.000	0.000
86	A	339	GLN	0	-0.043	-0.008	36.958	0.013	0.013	0.000	0.000	0.000	0.000
87	A	340	ALA	0	0.036	0.011	38.483	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	341	ASP	-1	-0.758	-0.856	33.572	-0.291	-0.291	0.000	0.000	0.000	0.000
89	A	342	ILE	0	0.046	0.018	34.248	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	343	GLY	0	0.058	0.021	37.021	0.011	0.011	0.000	0.000	0.000	0.000
91	A	344	VAL	0	-0.022	-0.012	40.022	-0.004	-0.004	0.000	0.000	0.000	0.000
92	A	345	LEU	0	0.014	0.011	42.531	0.009	0.009	0.000	0.000	0.000	0.000
93	A	346	VAL	0	-0.021	-0.013	45.134	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	347	ILE	0	-0.042	-0.025	47.620	0.006	0.006	0.000	0.000	0.000	0.000
95	A	348	SER	0	-0.031	-0.021	49.733	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	349	ALA	0	0.086	0.027	50.801	0.001	0.001	0.000	0.000	0.000	0.000
97	A	350	ARG	1	0.780	0.871	52.489	0.093	0.093	0.000	0.000	0.000	0.000
98	A	351	ARG	1	0.835	0.888	55.523	0.085	0.085	0.000	0.000	0.000	0.000
99	A	352	GLY	0	-0.006	-0.004	58.307	0.003	0.003	0.000	0.000	0.000	0.000
100	A	353	GLU	-1	-0.772	-0.893	56.447	-0.098	-0.098	0.000	0.000	0.000	0.000
101	A	354	PHE	0	-0.033	-0.001	50.006	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	355	GLU	-1	-0.789	-0.888	54.863	-0.093	-0.093	0.000	0.000	0.000	0.000
103	A	356	ALA	0	0.103	0.049	57.059	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	357	GLY	0	0.001	0.014	54.663	0.000	0.000	0.000	0.000	0.000	0.000
105	A	358	PHE	0	-0.077	-0.070	49.937	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	359	GLU	-1	-0.910	-0.944	55.312	-0.077	-0.077	0.000	0.000	0.000	0.000
107	A	360	ARG	1	0.911	0.942	58.754	0.067	0.067	0.000	0.000	0.000	0.000
108	A	361	GLY	0	0.007	0.004	60.966	0.000	0.000	0.000	0.000	0.000	0.000
109	A	362	GLY	0	0.011	0.033	57.094	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	363	GLN	0	-0.035	-0.045	54.361	0.000	0.000	0.000	0.000	0.000	0.000
111	A	364	THR	0	0.021	0.011	49.516	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	365	ARG	1	0.926	0.967	49.701	0.103	0.103	0.000	0.000	0.000	0.000
113	A	366	GLU	-1	-0.828	-0.905	49.964	-0.111	-0.111	0.000	0.000	0.000	0.000
114	A	367	HIS	0	-0.001	-0.012	49.031	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	368	ALA	0	0.035	0.024	45.768	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	369	VAL	0	-0.004	-0.011	45.208	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	370	LEU	0	-0.015	0.014	46.158	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	371	ALA	0	0.009	-0.001	42.707	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	372	ARG	1	0.867	0.940	37.161	0.183	0.183	0.000	0.000	0.000	0.000
120	A	373	THR	0	-0.060	-0.042	41.791	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	374	GLN	0	-0.057	-0.022	42.535	-0.003	-0.003	0.000	0.000	0.000	0.000
122	A	375	GLY	0	0.029	0.020	38.886	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	376	ILE	0	-0.057	-0.010	37.289	-0.013	-0.013	0.000	0.000	0.000	0.000
124	A	377	ASN	0	-0.064	-0.045	34.377	0.026	0.026	0.000	0.000	0.000	0.000
125	A	378	HIS	0	0.021	0.021	32.996	0.002	0.002	0.000	0.000	0.000	0.000
126	A	379	LEU	0	-0.052	-0.023	35.141	0.002	0.002	0.000	0.000	0.000	0.000
127	A	380	VAL	0	0.032	0.009	36.971	0.000	0.000	0.000	0.000	0.000	0.000
128	A	381	VAL	0	-0.039	-0.025	39.308	0.010	0.010	0.000	0.000	0.000	0.000
129	A	382	VAL	0	-0.012	-0.008	42.518	0.000	0.000	0.000	0.000	0.000	0.000
130	A	383	ILE	0	-0.006	-0.002	44.556	0.007	0.007	0.000	0.000	0.000	0.000
131	A	384	ASN	0	0.069	0.021	47.119	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	385	LYS	1	0.792	0.889	49.590	0.104	0.104	0.000	0.000	0.000	0.000
133	A	386	MET	0	-0.035	-0.008	47.980	0.004	0.004	0.000	0.000	0.000	0.000
134	A	387	ASP	-1	-0.753	-0.844	51.319	-0.105	-0.105	0.000	0.000	0.000	0.000
135	A	388	GLU	-1	-0.768	-0.844	53.939	-0.088	-0.088	0.000	0.000	0.000	0.000
136	A	389	PRO	0	0.014	-0.007	57.193	0.000	0.000	0.000	0.000	0.000	0.000
137	A	390	SER	0	-0.034	-0.012	58.367	0.001	0.001	0.000	0.000	0.000	0.000
138	A	391	VAL	0	-0.048	-0.035	52.344	0.000	0.000	0.000	0.000	0.000	0.000
139	A	392	GLN	0	-0.024	-0.007	54.303	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	393	TRP	0	0.046	0.006	46.162	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	394	SER	0	-0.043	-0.033	50.246	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	395	GLU	-1	-0.806	-0.894	45.358	-0.119	-0.119	0.000	0.000	0.000	0.000
143	A	396	GLU	-1	-0.849	-0.901	48.325	-0.095	-0.095	0.000	0.000	0.000	0.000
144	A	397	ARG	1	0.740	0.814	50.673	0.094	0.094	0.000	0.000	0.000	0.000
145	A	398	TYR	0	0.039	0.015	41.489	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	399	LYS	1	0.879	0.920	43.469	0.118	0.118	0.000	0.000	0.000	0.000
147	A	400	GLU	-1	-0.729	-0.799	47.102	-0.091	-0.091	0.000	0.000	0.000	0.000
148	A	401	CYS	0	-0.052	-0.031	48.874	0.001	0.001	0.000	0.000	0.000	0.000
149	A	402	VAL	0	0.025	0.007	42.456	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	403	ASP	-1	-0.882	-0.943	44.611	-0.127	-0.127	0.000	0.000	0.000	0.000
151	A	404	LYS	1	0.845	0.943	46.251	0.100	0.100	0.000	0.000	0.000	0.000
152	A	405	LEU	0	-0.016	-0.022	45.546	0.001	0.001	0.000	0.000	0.000	0.000
153	A	406	SER	0	-0.022	0.021	42.556	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	407	MET	0	0.020	0.000	44.072	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	408	PHE	0	-0.026	-0.020	46.395	0.003	0.003	0.000	0.000	0.000	0.000
156	A	409	LEU	0	0.046	0.001	43.248	0.002	0.002	0.000	0.000	0.000	0.000
157	A	410	ARG	1	0.926	0.976	38.563	0.156	0.156	0.000	0.000	0.000	0.000
158	A	411	ARG	1	0.879	0.945	43.523	0.104	0.104	0.000	0.000	0.000	0.000
159	A	412	VAL	0	-0.095	-0.047	46.752	0.005	0.005	0.000	0.000	0.000	0.000
160	A	413	ALA	0	0.003	0.009	44.105	0.002	0.002	0.000	0.000	0.000	0.000
161	A	414	GLY	0	0.047	0.033	41.486	-0.009	-0.009	0.000	0.000	0.000	0.000
162	A	415	TYR	0	-0.069	-0.046	38.563	0.002	0.002	0.000	0.000	0.000	0.000
163	A	416	ASN	0	-0.038	-0.031	34.470	0.023	0.023	0.000	0.000	0.000	0.000
164	A	417	SER	0	0.030	-0.004	36.538	-0.012	-0.012	0.000	0.000	0.000	0.000
165	A	418	LYS	1	0.903	0.970	32.634	0.194	0.194	0.000	0.000	0.000	0.000
166	A	419	THR	0	0.004	-0.016	30.808	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	420	ASP	-1	-0.766	-0.855	32.685	-0.228	-0.228	0.000	0.000	0.000	0.000
168	A	421	VAL	0	-0.026	-0.012	35.159	0.006	0.006	0.000	0.000	0.000	0.000
169	A	422	LYS	1	0.805	0.893	35.158	0.202	0.202	0.000	0.000	0.000	0.000
170	A	423	TYR	0	0.026	-0.001	37.220	0.008	0.008	0.000	0.000	0.000	0.000
171	A	424	MET	0	-0.006	0.044	38.112	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	425	PRO	0	0.003	0.037	41.632	0.004	0.004	0.000	0.000	0.000	0.000
173	A	426	VAL	0	-0.014	-0.013	44.112	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	427	SER	0	-0.021	-0.027	46.665	0.006	0.006	0.000	0.000	0.000	0.000
175	A	428	ALA	0	-0.013	-0.014	49.425	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	429	TYR	0	-0.028	0.002	50.384	0.001	0.001	0.000	0.000	0.000	0.000
177	A	430	THR	0	-0.006	-0.033	52.061	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	431	GLY	0	0.009	0.015	48.531	0.000	0.000	0.000	0.000	0.000	0.000
179	A	432	GLN	0	0.018	0.008	46.713	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	433	ASN	0	0.014	-0.013	41.246	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	434	VAL	0	0.002	0.013	42.512	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	435	LYS	1	0.867	0.917	41.325	0.154	0.154	0.000	0.000	0.000	0.000
183	A	436	ASP	-1	-0.809	-0.869	40.131	-0.174	-0.174	0.000	0.000	0.000	0.000
184	A	437	ARG	1	0.868	0.909	34.765	0.205	0.205	0.000	0.000	0.000	0.000
185	A	438	VAL	0	-0.034	-0.007	41.815	0.006	0.006	0.000	0.000	0.000	0.000
186	A	439	ASP	-1	-0.783	-0.866	43.891	-0.116	-0.116	0.000	0.000	0.000	0.000
187	A	440	SER	0	0.020	0.001	43.684	0.001	0.001	0.000	0.000	0.000	0.000
188	A	441	SER	0	-0.102	-0.071	46.070	0.005	0.005	0.000	0.000	0.000	0.000
189	A	442	VAL	0	-0.059	-0.017	48.700	0.004	0.004	0.000	0.000	0.000	0.000
190	A	443	CYS	0	-0.056	-0.028	46.280	0.000	0.000	0.000	0.000	0.000	0.000
191	A	444	PRO	0	0.026	0.017	45.469	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	445	TRP	0	0.021	0.019	43.666	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	446	TYR	0	-0.039	-0.056	38.791	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	447	GLN	0	-0.015	-0.013	38.157	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	448	GLY	0	-0.025	0.000	36.309	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	449	PRO	0	-0.012	-0.009	34.219	0.006	0.006	0.000	0.000	0.000	0.000
197	A	450	SER	0	0.033	0.001	36.526	0.005	0.005	0.000	0.000	0.000	0.000
198	A	451	LEU	0	0.011	-0.013	37.804	-0.012	-0.012	0.000	0.000	0.000	0.000
199	A	452	LEU	0	-0.004	-0.012	38.030	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	453	GLU	-1	-0.791	-0.861	33.939	-0.236	-0.236	0.000	0.000	0.000	0.000
201	A	454	TYR	0	0.033	0.017	32.161	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	455	LEU	0	0.016	-0.007	33.188	-0.016	-0.016	0.000	0.000	0.000	0.000
203	A	456	ASP	-1	-0.799	-0.841	31.640	-0.317	-0.317	0.000	0.000	0.000	0.000
204	A	457	SER	0	-0.001	-0.009	28.893	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	458	MET	0	-0.067	-0.016	28.588	-0.013	-0.013	0.000	0.000	0.000	0.000
206	A	459	THR	0	0.085	0.048	24.336	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	460	HIS	0	-0.029	-0.014	27.265	-0.023	-0.023	0.000	0.000	0.000	0.000
208	A	461	LEU	0	-0.016	-0.007	29.342	0.027	0.027	0.000	0.000	0.000	0.000
209	A	462	GLU	-1	-0.739	-0.853	30.532	-0.280	-0.280	0.000	0.000	0.000	0.000
210	A	463	ARG	1	0.797	0.874	31.872	0.259	0.259	0.000	0.000	0.000	0.000
211	A	464	LYS	1	0.907	0.949	25.241	0.463	0.463	0.000	0.000	0.000	0.000
212	A	465	VAL	0	0.046	0.006	27.206	-0.025	-0.025	0.000	0.000	0.000	0.000
213	A	466	ASN	0	-0.116	-0.068	27.923	0.000	0.000	0.000	0.000	0.000	0.000
214	A	467	ALA	0	-0.009	0.018	26.987	0.017	0.017	0.000	0.000	0.000	0.000
215	A	468	PRO	0	-0.031	-0.028	25.142	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	469	PHE	0	0.016	0.009	17.278	-0.010	-0.010	0.000	0.000	0.000	0.000
217	A	470	ILE	0	-0.008	0.001	18.656	0.007	0.007	0.000	0.000	0.000	0.000
218	A	471	MET	0	0.011	0.018	12.055	0.087	0.087	0.000	0.000	0.000	0.000
219	A	472	PRO	0	0.002	-0.001	13.452	-0.037	-0.037	0.000	0.000	0.000	0.000
220	A	473	ILE	0	-0.040	-0.006	7.435	0.002	0.002	0.000	0.000	0.000	0.000
221	A	474	ALA	0	0.069	0.032	8.551	-0.232	-0.232	0.000	0.000	0.000	0.000
222	A	475	SER	0	-0.034	-0.025	4.784	-0.649	-0.576	-0.001	-0.028	-0.043	0.000
223	A	476	LYS	1	0.770	0.896	3.367	2.701	3.454	0.009	-0.297	-0.464	0.001
224	A	477	TYR	0	0.055	0.035	2.491	-2.993	-0.602	1.566	-1.598	-2.359	-0.014
225	A	478	LYS	1	0.819	0.895	3.971	0.147	0.229	0.004	-0.030	-0.055	0.000
226	A	479	ASP	-1	-0.762	-0.838	7.246	-0.253	-0.253	0.000	0.000	0.000	0.000
227	A	480	LEU	0	-0.049	-0.034	9.884	0.156	0.156	0.000	0.000	0.000	0.000
228	A	481	GLY	0	-0.001	0.001	11.679	-0.016	-0.016	0.000	0.000	0.000	0.000
229	A	482	THR	0	-0.047	-0.046	8.083	0.113	0.113	0.000	0.000	0.000	0.000
230	A	483	ILE	0	-0.022	0.007	7.411	0.095	0.095	0.000	0.000	0.000	0.000
231	A	484	LEU	0	-0.020	-0.017	7.283	-0.497	-0.497	0.000	0.000	0.000	0.000
232	A	485	GLU	-1	-0.770	-0.867	8.114	-1.325	-1.325	0.000	0.000	0.000	0.000
233	A	486	GLY	0	0.019	0.004	9.889	-0.323	-0.323	0.000	0.000	0.000	0.000
234	A	487	LYS	1	0.845	0.920	12.444	0.995	0.995	0.000	0.000	0.000	0.000
235	A	488	ILE	0	-0.045	-0.011	16.216	-0.010	-0.010	0.000	0.000	0.000	0.000
236	A	489	GLU	-1	-0.795	-0.892	18.292	-0.758	-0.758	0.000	0.000	0.000	0.000
237	A	490	ALA	0	-0.063	-0.045	20.932	0.074	0.074	0.000	0.000	0.000	0.000
238	A	491	GLY	0	0.024	0.031	22.571	-0.039	-0.039	0.000	0.000	0.000	0.000
239	A	492	SER	0	-0.030	-0.029	23.592	-0.005	-0.005	0.000	0.000	0.000	0.000
240	A	493	ILE	0	-0.033	0.002	19.018	0.011	0.011	0.000	0.000	0.000	0.000
241	A	494	LYS	1	0.958	0.968	22.357	0.311	0.311	0.000	0.000	0.000	0.000
242	A	495	LYS	1	0.849	0.915	20.482	0.297	0.297	0.000	0.000	0.000	0.000
243	A	496	ASN	0	-0.094	-0.059	21.327	0.038	0.038	0.000	0.000	0.000	0.000
244	A	497	SER	0	-0.037	-0.019	21.630	0.039	0.039	0.000	0.000	0.000	0.000
245	A	498	ASN	0	-0.053	-0.032	20.809	-0.029	-0.029	0.000	0.000	0.000	0.000
246	A	499	VAL	0	-0.020	-0.008	16.712	0.001	0.001	0.000	0.000	0.000	0.000
247	A	500	LEU	0	-0.016	-0.006	19.050	0.026	0.026	0.000	0.000	0.000	0.000
248	A	501	VAL	0	0.008	-0.004	12.927	-0.080	-0.080	0.000	0.000	0.000	0.000
249	A	502	MET	0	-0.022	0.019	16.120	0.086	0.086	0.000	0.000	0.000	0.000
250	A	503	PRO	0	0.062	0.003	14.137	-0.125	-0.125	0.000	0.000	0.000	0.000
251	A	504	ILE	0	-0.017	-0.006	13.381	0.070	0.070	0.000	0.000	0.000	0.000
252	A	505	ASN	0	-0.033	-0.018	17.148	0.050	0.050	0.000	0.000	0.000	0.000
253	A	506	GLN	0	0.068	0.057	15.914	0.044	0.044	0.000	0.000	0.000	0.000
254	A	507	THR	0	-0.058	-0.041	18.372	-0.053	-0.053	0.000	0.000	0.000	0.000
255	A	508	LEU	0	-0.021	0.000	13.382	0.031	0.031	0.000	0.000	0.000	0.000
256	A	509	GLU	-1	-0.795	-0.891	17.744	-0.261	-0.261	0.000	0.000	0.000	0.000
257	A	510	VAL	0	0.050	0.019	16.678	-0.017	-0.017	0.000	0.000	0.000	0.000
258	A	511	THR	0	-0.090	-0.048	16.552	0.050	0.050	0.000	0.000	0.000	0.000
259	A	512	ALA	0	-0.009	-0.005	15.979	0.062	0.062	0.000	0.000	0.000	0.000
260	A	513	ILE	0	-0.005	0.009	16.352	-0.085	-0.085	0.000	0.000	0.000	0.000
261	A	514	TYR	0	0.013	0.027	14.241	0.120	0.120	0.000	0.000	0.000	0.000
262	A	515	ASP	-1	-0.792	-0.900	15.747	-0.649	-0.649	0.000	0.000	0.000	0.000
263	A	516	GLU	-1	-0.868	-0.927	14.858	-0.956	-0.956	0.000	0.000	0.000	0.000
264	A	517	ALA	0	-0.073	-0.028	15.534	-0.010	-0.010	0.000	0.000	0.000	0.000
265	A	518	ASP	-1	-0.899	-0.928	12.909	-0.752	-0.752	0.000	0.000	0.000	0.000
266	A	519	GLU	-1	-0.955	-0.972	15.887	-0.214	-0.214	0.000	0.000	0.000	0.000
267	A	520	GLU	-1	-0.882	-0.935	18.900	-0.395	-0.395	0.000	0.000	0.000	0.000
268	A	521	ILE	0	-0.001	0.005	19.662	0.049	0.049	0.000	0.000	0.000	0.000
269	A	522	SER	0	-0.032	-0.029	21.514	-0.019	-0.019	0.000	0.000	0.000	0.000
270	A	523	SER	0	-0.067	-0.049	23.027	0.016	0.016	0.000	0.000	0.000	0.000
271	A	524	SER	0	0.014	-0.004	20.445	0.001	0.001	0.000	0.000	0.000	0.000
272	A	525	ILE	0	-0.064	-0.048	22.483	0.025	0.025	0.000	0.000	0.000	0.000
273	A	526	CYS	0	-0.049	-0.017	22.225	-0.031	-0.031	0.000	0.000	0.000	0.000
274	A	527	GLY	0	-0.016	-0.008	21.620	0.053	0.053	0.000	0.000	0.000	0.000
275	A	528	ASP	-1	-0.822	-0.874	19.712	-0.568	-0.568	0.000	0.000	0.000	0.000
276	A	529	GLN	0	-0.033	-0.035	14.814	-0.044	-0.044	0.000	0.000	0.000	0.000
277	A	530	VAL	0	-0.051	-0.031	14.855	0.128	0.128	0.000	0.000	0.000	0.000
278	A	531	ARG	1	0.821	0.887	10.359	1.018	1.018	0.000	0.000	0.000	0.000
279	A	532	LEU	0	-0.010	-0.011	12.300	0.240	0.240	0.000	0.000	0.000	0.000
280	A	533	ARG	1	0.820	0.881	11.917	0.280	0.280	0.000	0.000	0.000	0.000
281	A	534	VAL	0	-0.035	-0.019	11.563	0.105	0.105	0.000	0.000	0.000	0.000
282	A	535	ARG	1	0.868	0.924	13.911	0.251	0.251	0.000	0.000	0.000	0.000
283	A	536	GLY	0	0.026	-0.008	16.132	-0.032	-0.032	0.000	0.000	0.000	0.000
284	A	537	ASP	-1	-0.860	-0.903	15.441	-0.023	-0.023	0.000	0.000	0.000	0.000
285	A	538	ASP	-1	-0.784	-0.894	9.710	-0.247	-0.247	0.000	0.000	0.000	0.000
286	A	539	SER	0	-0.056	-0.046	10.714	-0.120	-0.120	0.000	0.000	0.000	0.000
287	A	540	ASP	-1	-0.863	-0.932	10.246	-0.063	-0.063	0.000	0.000	0.000	0.000
288	A	541	VAL	0	-0.095	-0.030	9.088	-0.162	-0.162	0.000	0.000	0.000	0.000
289	A	542	GLN	0	-0.021	-0.016	6.061	0.089	0.089	0.000	0.000	0.000	0.000
290	A	543	THR	0	0.081	0.030	4.212	-0.369	-0.312	-0.001	-0.015	-0.041	0.000
291	A	544	GLY	0	0.000	0.026	6.683	0.558	0.558	0.000	0.000	0.000	0.000
292	A	545	TYR	0	-0.031	-0.028	9.804	0.390	0.390	0.000	0.000	0.000	0.000
293	A	546	VAL	0	-0.027	-0.026	11.751	-0.170	-0.170	0.000	0.000	0.000	0.000
294	A	547	LEU	0	-0.002	0.018	12.723	0.158	0.158	0.000	0.000	0.000	0.000
295	A	548	THR	0	0.007	-0.009	15.945	0.044	0.044	0.000	0.000	0.000	0.000
296	A	549	SER	0	0.001	0.008	19.739	0.040	0.040	0.000	0.000	0.000	0.000
297	A	550	THR	0	0.019	0.001	22.596	0.007	0.007	0.000	0.000	0.000	0.000
298	A	551	LYS	1	0.864	0.928	24.459	0.261	0.261	0.000	0.000	0.000	0.000
299	A	552	ASN	0	-0.017	-0.014	26.408	0.032	0.032	0.000	0.000	0.000	0.000
300	A	553	PRO	0	0.026	0.018	22.368	-0.021	-0.021	0.000	0.000	0.000	0.000
301	A	554	VAL	0	0.028	0.009	18.572	0.022	0.022	0.000	0.000	0.000	0.000
302	A	555	HIS	0	-0.059	-0.054	21.780	0.040	0.040	0.000	0.000	0.000	0.000
303	A	556	ALA	0	0.014	-0.005	19.290	-0.060	-0.060	0.000	0.000	0.000	0.000
304	A	557	THR	0	-0.027	-0.017	21.036	0.052	0.052	0.000	0.000	0.000	0.000
305	A	558	THR	0	0.044	0.029	21.369	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	559	ARG	1	0.793	0.878	23.488	0.233	0.233	0.000	0.000	0.000	0.000
307	A	560	PHE	0	0.021	0.008	22.898	-0.013	-0.013	0.000	0.000	0.000	0.000
308	A	561	ILE	0	-0.034	-0.015	27.124	0.021	0.021	0.000	0.000	0.000	0.000
309	A	562	ALA	0	0.063	0.027	26.505	-0.020	-0.020	0.000	0.000	0.000	0.000
310	A	563	GLN	0	-0.048	-0.033	28.574	0.020	0.020	0.000	0.000	0.000	0.000
311	A	564	ILE	0	0.028	0.013	25.326	-0.021	-0.021	0.000	0.000	0.000	0.000
312	A	565	ALA	0	-0.013	-0.014	28.189	0.026	0.026	0.000	0.000	0.000	0.000
313	A	566	ILE	0	-0.001	0.011	27.914	-0.017	-0.017	0.000	0.000	0.000	0.000
314	A	567	LEU	0	0.012	0.009	25.052	0.019	0.019	0.000	0.000	0.000	0.000
315	A	568	GLU	-1	-0.879	-0.967	25.013	-0.173	-0.173	0.000	0.000	0.000	0.000
316	A	569	LEU	0	-0.011	0.006	25.793	0.014	0.014	0.000	0.000	0.000	0.000
317	A	570	PRO	0	-0.023	-0.005	27.652	0.012	0.012	0.000	0.000	0.000	0.000
318	A	571	SER	0	-0.007	-0.005	30.102	0.013	0.013	0.000	0.000	0.000	0.000
319	A	572	ILE	0	0.003	0.023	28.902	0.012	0.012	0.000	0.000	0.000	0.000
320	A	573	LEU	0	0.015	-0.011	32.001	-0.007	-0.007	0.000	0.000	0.000	0.000
321	A	574	THR	0	-0.023	-0.016	31.878	-0.015	-0.015	0.000	0.000	0.000	0.000
322	A	575	THR	0	-0.109	-0.060	31.845	0.005	0.005	0.000	0.000	0.000	0.000
323	A	576	GLY	0	0.093	0.042	29.537	0.010	0.010	0.000	0.000	0.000	0.000
324	A	577	TYR	0	-0.136	-0.071	24.946	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	578	SER	0	-0.033	-0.046	22.145	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	579	CYS	0	-0.039	-0.013	20.869	0.010	0.010	0.000	0.000	0.000	0.000
327	A	580	VAL	0	0.076	0.048	14.234	-0.016	-0.016	0.000	0.000	0.000	0.000
328	A	581	MET	0	-0.045	-0.025	17.009	0.027	0.027	0.000	0.000	0.000	0.000
329	A	582	HIS	0	0.061	0.029	13.210	-0.180	-0.180	0.000	0.000	0.000	0.000
330	A	583	ILE	0	-0.031	-0.045	15.716	0.090	0.090	0.000	0.000	0.000	0.000
331	A	584	HIS	0	-0.001	-0.013	13.944	-0.067	-0.067	0.000	0.000	0.000	0.000
332	A	585	THR	0	-0.010	-0.032	9.189	-0.021	-0.021	0.000	0.000	0.000	0.000
333	A	586	ALA	0	-0.090	-0.034	10.069	-0.187	-0.187	0.000	0.000	0.000	0.000
334	A	587	VAL	0	0.005	0.003	9.822	0.014	0.014	0.000	0.000	0.000	0.000
335	A	588	GLU	-1	-0.773	-0.833	11.914	-0.487	-0.487	0.000	0.000	0.000	0.000
336	A	589	GLU	-1	-0.893	-0.926	14.720	-0.207	-0.207	0.000	0.000	0.000	0.000
337	A	590	VAL	0	-0.028	-0.030	17.993	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	591	SER	0	0.021	0.012	21.327	0.037	0.037	0.000	0.000	0.000	0.000
339	A	592	PHE	0	-0.044	-0.026	25.051	-0.012	-0.012	0.000	0.000	0.000	0.000
340	A	593	ALA	0	0.057	0.030	28.432	0.018	0.018	0.000	0.000	0.000	0.000
341	A	594	LYS	1	0.791	0.867	30.773	0.178	0.178	0.000	0.000	0.000	0.000
342	A	595	LEU	0	0.029	0.018	32.047	-0.009	-0.009	0.000	0.000	0.000	0.000
343	A	596	LEU	0	-0.016	-0.014	34.523	0.012	0.012	0.000	0.000	0.000	0.000
344	A	597	HIS	0	-0.083	-0.047	36.200	0.019	0.019	0.000	0.000	0.000	0.000
345	A	598	LYS	1	0.944	0.960	36.239	0.123	0.123	0.000	0.000	0.000	0.000
346	A	599	LEU	0	0.025	0.032	34.688	-0.004	-0.004	0.000	0.000	0.000	0.000
347	A	600	ASP	-1	-0.817	-0.910	38.180	-0.146	-0.146	0.000	0.000	0.000	0.000
348	A	601	LYS	1	0.927	0.974	40.044	0.138	0.138	0.000	0.000	0.000	0.000
349	A	602	THR	0	-0.002	0.000	41.169	-0.004	-0.004	0.000	0.000	0.000	0.000
350	A	603	ASN	0	0.024	0.010	36.623	0.010	0.010	0.000	0.000	0.000	0.000
351	A	604	ARG	1	0.900	0.944	39.422	0.118	0.118	0.000	0.000	0.000	0.000
352	A	605	LYS	1	0.941	0.964	39.494	0.138	0.138	0.000	0.000	0.000	0.000
353	A	606	SER	0	0.007	0.007	39.708	0.000	0.000	0.000	0.000	0.000	0.000
354	A	607	LYS	1	0.949	0.952	42.338	0.094	0.094	0.000	0.000	0.000	0.000
355	A	608	LYS	1	0.921	0.962	42.617	0.101	0.101	0.000	0.000	0.000	0.000
356	A	609	PRO	0	0.089	0.059	38.827	-0.004	-0.004	0.000	0.000	0.000	0.000
357	A	610	PRO	0	-0.040	-0.007	36.531	0.011	0.011	0.000	0.000	0.000	0.000
358	A	611	MET	0	0.010	-0.014	37.865	0.002	0.002	0.000	0.000	0.000	0.000
359	A	612	PHE	0	0.004	0.019	34.656	0.005	0.005	0.000	0.000	0.000	0.000
360	A	613	ALA	0	0.017	0.010	31.332	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	614	THR	0	0.019	-0.007	33.293	0.007	0.007	0.000	0.000	0.000	0.000
362	A	615	LYS	1	0.938	0.967	32.120	0.122	0.122	0.000	0.000	0.000	0.000
363	A	616	GLY	0	0.029	0.022	32.665	0.010	0.010	0.000	0.000	0.000	0.000
364	A	617	MET	0	-0.111	-0.023	33.816	0.005	0.005	0.000	0.000	0.000	0.000
365	A	618	LYS	1	0.868	0.916	32.423	0.161	0.161	0.000	0.000	0.000	0.000
366	A	619	ILE	0	-0.015	-0.009	30.123	0.015	0.015	0.000	0.000	0.000	0.000
367	A	620	ILE	0	0.000	-0.017	32.524	-0.008	-0.008	0.000	0.000	0.000	0.000
368	A	621	ALA	0	-0.038	-0.010	31.385	0.019	0.019	0.000	0.000	0.000	0.000
369	A	622	GLU	-1	-0.765	-0.860	30.062	-0.196	-0.196	0.000	0.000	0.000	0.000
370	A	623	LEU	0	-0.025	-0.014	24.507	0.016	0.016	0.000	0.000	0.000	0.000
371	A	624	GLU	-1	-0.847	-0.918	24.959	-0.193	-0.193	0.000	0.000	0.000	0.000
372	A	625	THR	0	-0.003	-0.017	19.378	0.002	0.002	0.000	0.000	0.000	0.000
373	A	626	GLN	0	-0.034	-0.009	18.994	0.024	0.024	0.000	0.000	0.000	0.000
374	A	627	THR	0	-0.013	-0.028	16.349	0.065	0.065	0.000	0.000	0.000	0.000
375	A	628	PRO	0	-0.051	-0.024	18.741	-0.026	-0.026	0.000	0.000	0.000	0.000
376	A	629	VAL	0	0.066	0.041	15.152	-0.054	-0.054	0.000	0.000	0.000	0.000
377	A	630	CYS	0	-0.020	-0.015	15.703	0.083	0.083	0.000	0.000	0.000	0.000
378	A	631	MET	0	-0.037	0.001	17.695	-0.040	-0.040	0.000	0.000	0.000	0.000
379	A	632	GLU	-1	-0.783	-0.879	20.433	-0.407	-0.407	0.000	0.000	0.000	0.000
380	A	633	ARG	1	0.690	0.800	23.799	0.292	0.292	0.000	0.000	0.000	0.000
381	A	634	PHE	0	-0.007	-0.014	25.116	-0.007	-0.007	0.000	0.000	0.000	0.000
382	A	635	GLU	-1	-0.921	-0.957	26.692	-0.260	-0.260	0.000	0.000	0.000	0.000
383	A	636	ASP	-1	-0.821	-0.861	27.472	-0.310	-0.310	0.000	0.000	0.000	0.000
384	A	637	TYR	0	0.038	-0.003	23.534	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	638	GLN	0	-0.023	-0.011	23.425	-0.062	-0.062	0.000	0.000	0.000	0.000
386	A	639	TYR	0	0.027	0.002	18.949	0.007	0.007	0.000	0.000	0.000	0.000
387	A	640	MET	0	0.025	0.036	17.284	-0.080	-0.080	0.000	0.000	0.000	0.000
388	A	641	GLY	0	0.053	0.023	20.308	0.015	0.015	0.000	0.000	0.000	0.000
389	A	642	ARG	1	0.816	0.899	21.345	0.580	0.580	0.000	0.000	0.000	0.000
390	A	643	PHE	0	0.048	0.009	19.742	-0.039	-0.039	0.000	0.000	0.000	0.000
391	A	644	THR	0	-0.016	-0.003	18.379	0.057	0.057	0.000	0.000	0.000	0.000
392	A	645	LEU	0	0.006	-0.001	19.227	-0.029	-0.029	0.000	0.000	0.000	0.000
393	A	646	ARG	1	0.819	0.876	15.839	0.507	0.507	0.000	0.000	0.000	0.000
394	A	647	ASP	-1	-0.827	-0.892	19.214	-0.166	-0.166	0.000	0.000	0.000	0.000
395	A	648	GLN	0	-0.009	-0.010	17.274	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	649	GLY	0	0.027	0.012	19.110	0.046	0.046	0.000	0.000	0.000	0.000
397	A	650	THR	0	0.024	0.012	18.759	-0.039	-0.039	0.000	0.000	0.000	0.000
398	A	651	THR	0	-0.024	0.000	20.732	-0.042	-0.042	0.000	0.000	0.000	0.000
399	A	652	VAL	0	0.050	0.023	21.670	0.031	0.031	0.000	0.000	0.000	0.000
400	A	653	ALA	0	-0.065	-0.030	23.513	0.029	0.029	0.000	0.000	0.000	0.000
401	A	654	VAL	0	0.067	0.048	22.838	-0.035	-0.035	0.000	0.000	0.000	0.000
402	A	655	GLY	0	0.006	-0.016	24.094	0.045	0.045	0.000	0.000	0.000	0.000
403	A	656	LYS	1	0.861	0.961	24.431	0.246	0.246	0.000	0.000	0.000	0.000
404	A	657	VAL	0	0.027	0.036	23.478	0.040	0.040	0.000	0.000	0.000	0.000
405	A	658	VAL	0	-0.056	-0.038	26.315	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	659	LYS	1	0.900	0.944	29.055	0.222	0.222	0.000	0.000	0.000	0.000
407	A	660	ILE	0	0.104	0.069	24.625	0.001	0.001	0.000	0.000	0.000	0.000
408	A	661	LEU	0	-0.073	-0.043	27.534	0.030	0.030	0.000	0.000	0.000	0.000
409	A	662	ASP	-1	-0.834	-0.878	27.227	-0.256	-0.256	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:215:THR)