FMO DATABASE

FMODB ID: 438ZN

Calculation Name: 2F5U-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2F5U

Chain ID: A

ChEMBL ID:

UniProt ID: P10209

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:

Apendix: None

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	424
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7396693.541235
FMO2-HF: Nuclear repulsion	7234412.174037
FMO2-HF: Total energy	-162281.367197
FMO2-MP2: Total energy	-162753.898082

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:134:ALA)

Summations of interaction energy for fragment #1(A:134:ALA)

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.
-2.318	-0.522	-0.019	-0.891	-0.886	0.005

Interaction energy analysis for fragmet #1(A:134:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.021 / q_NPA : -0.013

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	136	MET	0	-0.029	-0.001	3.812	-0.323	1.473	-0.019	-0.891	-0.886	0.005
4	A	137	GLU	-1	-0.871	-0.944	6.534	-0.435	-0.435	0.000	0.000	0.000	0.000
5	A	138	VAL	0	-0.046	-0.006	9.300	0.133	0.133	0.000	0.000	0.000	0.000
6	A	139	GLN	0	-0.013	-0.016	12.619	0.022	0.022	0.000	0.000	0.000	0.000
7	A	140	ILE	0	-0.022	-0.007	16.306	0.029	0.029	0.000	0.000	0.000	0.000
8	A	141	VAL	0	0.009	-0.009	18.998	0.037	0.037	0.000	0.000	0.000	0.000
9	A	142	ARG	1	0.931	0.952	21.127	0.139	0.139	0.000	0.000	0.000	0.000
10	A	143	ASN	0	-0.026	-0.018	22.357	0.011	0.011	0.000	0.000	0.000	0.000
11	A	144	ASP	-1	-0.746	-0.797	20.466	-0.247	-0.247	0.000	0.000	0.000	0.000
12	A	145	PRO	0	0.020	0.019	17.540	0.006	0.006	0.000	0.000	0.000	0.000
13	A	146	PRO	0	0.010	0.001	13.145	-0.015	-0.015	0.000	0.000	0.000	0.000
14	A	147	LEU	0	-0.048	-0.024	13.523	0.014	0.014	0.000	0.000	0.000	0.000
15	A	148	ARG	1	0.840	0.886	5.214	1.093	1.093	0.000	0.000	0.000	0.000
16	A	149	TYR	0	-0.070	-0.041	8.555	0.235	0.235	0.000	0.000	0.000	0.000
17	A	150	ASP	-1	-0.873	-0.933	6.581	-3.010	-3.010	0.000	0.000	0.000	0.000
18	A	151	THR	0	-0.050	-0.025	6.801	-0.368	-0.368	0.000	0.000	0.000	0.000
19	A	152	ASN	0	-0.015	-0.015	9.008	0.173	0.173	0.000	0.000	0.000	0.000
20	A	153	LEU	0	0.065	0.047	12.520	0.086	0.086	0.000	0.000	0.000	0.000
21	A	154	PRO	0	0.015	0.010	13.973	0.049	0.049	0.000	0.000	0.000	0.000
22	A	155	VAL	0	-0.008	-0.011	15.201	0.062	0.062	0.000	0.000	0.000	0.000
23	A	156	ASP	-1	-0.767	-0.902	11.414	-1.247	-1.247	0.000	0.000	0.000	0.000
24	A	157	LEU	0	-0.019	-0.006	14.672	0.074	0.074	0.000	0.000	0.000	0.000
25	A	158	LEU	0	-0.027	-0.021	17.419	0.071	0.071	0.000	0.000	0.000	0.000
26	A	159	HIS	0	-0.004	-0.020	16.157	0.067	0.067	0.000	0.000	0.000	0.000
27	A	160	MET	0	0.035	0.024	16.041	0.040	0.040	0.000	0.000	0.000	0.000
28	A	161	VAL	0	0.003	0.006	18.682	0.051	0.051	0.000	0.000	0.000	0.000
29	A	162	TYR	0	-0.061	-0.067	21.797	0.037	0.037	0.000	0.000	0.000	0.000
30	A	163	ALA	0	-0.017	0.016	20.237	0.024	0.024	0.000	0.000	0.000	0.000
31	A	164	GLY	0	0.026	0.022	22.229	0.018	0.018	0.000	0.000	0.000	0.000
32	A	165	ARG	1	1.010	0.988	24.159	0.193	0.193	0.000	0.000	0.000	0.000
33	A	166	GLY	0	-0.057	-0.025	27.789	0.008	0.008	0.000	0.000	0.000	0.000
34	A	167	ALA	0	-0.003	0.008	26.265	0.004	0.004	0.000	0.000	0.000	0.000
35	A	168	THR	0	-0.023	-0.017	28.372	0.006	0.006	0.000	0.000	0.000	0.000
36	A	169	GLY	0	0.022	0.026	31.122	0.004	0.004	0.000	0.000	0.000	0.000
37	A	170	SER	0	-0.019	-0.009	34.768	0.001	0.001	0.000	0.000	0.000	0.000
38	A	171	SER	0	-0.084	-0.048	31.663	0.003	0.003	0.000	0.000	0.000	0.000
39	A	172	GLY	0	0.061	0.041	31.220	-0.002	-0.002	0.000	0.000	0.000	0.000
40	A	173	VAL	0	-0.005	0.011	25.909	0.002	0.002	0.000	0.000	0.000	0.000
41	A	174	VAL	0	-0.036	-0.018	29.271	0.004	0.004	0.000	0.000	0.000	0.000
42	A	175	PHE	0	0.059	0.002	24.662	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	176	GLY	0	0.047	0.044	29.885	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	177	THR	0	0.002	-0.023	33.189	-0.003	-0.003	0.000	0.000	0.000	0.000
45	A	178	TRP	0	-0.007	-0.001	29.729	0.000	0.000	0.000	0.000	0.000	0.000
46	A	179	TYR	0	0.042	-0.025	26.071	0.004	0.004	0.000	0.000	0.000	0.000
47	A	180	ARG	1	0.774	0.859	32.123	0.145	0.145	0.000	0.000	0.000	0.000
48	A	181	THR	0	-0.047	-0.020	34.968	0.007	0.007	0.000	0.000	0.000	0.000
49	A	182	ILE	0	0.005	0.009	31.347	0.007	0.007	0.000	0.000	0.000	0.000
50	A	183	GLN	0	0.049	0.042	31.522	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	184	ASP	-1	-0.807	-0.896	33.690	-0.132	-0.132	0.000	0.000	0.000	0.000
52	A	185	ARG	1	0.784	0.883	36.689	0.112	0.112	0.000	0.000	0.000	0.000
53	A	186	THR	0	-0.006	-0.029	31.823	0.002	0.002	0.000	0.000	0.000	0.000
54	A	187	ILE	0	-0.039	-0.009	34.880	0.004	0.004	0.000	0.000	0.000	0.000
55	A	188	THR	0	-0.068	-0.044	36.881	0.008	0.008	0.000	0.000	0.000	0.000
56	A	189	ASP	-1	-0.856	-0.915	38.143	-0.105	-0.105	0.000	0.000	0.000	0.000
57	A	190	PHE	0	-0.012	-0.003	35.340	0.003	0.003	0.000	0.000	0.000	0.000
58	A	191	PRO	0	0.096	0.057	36.026	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	192	LEU	0	-0.029	-0.006	35.735	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	193	THR	0	0.022	0.005	31.824	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	194	THR	0	-0.068	-0.048	32.231	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	195	ARG	1	0.904	0.955	33.680	0.101	0.101	0.000	0.000	0.000	0.000
63	A	196	SER	0	-0.020	-0.010	28.496	0.002	0.002	0.000	0.000	0.000	0.000
64	A	197	ALA	0	-0.054	-0.022	28.110	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	198	ASP	-1	-0.778	-0.858	29.552	-0.146	-0.146	0.000	0.000	0.000	0.000
66	A	199	PHE	0	0.015	-0.012	31.218	-0.009	-0.009	0.000	0.000	0.000	0.000
67	A	200	ARG	1	0.898	0.938	33.029	0.146	0.146	0.000	0.000	0.000	0.000
68	A	201	ASP	-1	-0.860	-0.934	35.367	-0.134	-0.134	0.000	0.000	0.000	0.000
69	A	202	GLY	0	0.018	0.030	37.368	0.000	0.000	0.000	0.000	0.000	0.000
70	A	203	ARG	1	0.835	0.921	31.027	0.157	0.157	0.000	0.000	0.000	0.000
71	A	204	MET	0	-0.030	-0.002	29.842	0.001	0.001	0.000	0.000	0.000	0.000
72	A	205	SER	0	0.036	0.031	28.483	-0.017	-0.017	0.000	0.000	0.000	0.000
73	A	206	LYS	1	0.976	1.003	19.043	0.419	0.419	0.000	0.000	0.000	0.000
74	A	207	THR	0	-0.005	-0.005	23.748	-0.029	-0.029	0.000	0.000	0.000	0.000
75	A	208	PHE	0	0.030	0.012	24.806	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	209	MET	0	0.027	0.020	24.169	0.005	0.005	0.000	0.000	0.000	0.000
77	A	210	THR	0	-0.053	-0.029	19.418	-0.030	-0.030	0.000	0.000	0.000	0.000
78	A	211	ALA	0	0.046	0.032	21.733	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	212	LEU	0	-0.036	-0.013	23.950	0.006	0.006	0.000	0.000	0.000	0.000
80	A	213	VAL	0	0.029	0.004	19.761	0.008	0.008	0.000	0.000	0.000	0.000
81	A	214	LEU	0	0.027	0.019	17.368	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	215	SER	0	-0.012	-0.012	20.895	0.018	0.018	0.000	0.000	0.000	0.000
83	A	216	LEU	0	-0.052	-0.023	23.531	0.018	0.018	0.000	0.000	0.000	0.000
84	A	217	GLN	0	-0.015	-0.015	16.117	0.016	0.016	0.000	0.000	0.000	0.000
85	A	218	ALA	0	-0.025	0.005	20.909	0.005	0.005	0.000	0.000	0.000	0.000
86	A	219	CYS	0	-0.073	-0.018	22.446	0.028	0.028	0.000	0.000	0.000	0.000
87	A	220	GLY	0	0.018	-0.002	23.881	0.020	0.020	0.000	0.000	0.000	0.000
88	A	221	ARG	1	0.897	0.961	15.922	0.369	0.369	0.000	0.000	0.000	0.000
89	A	222	LEU	0	-0.013	-0.008	22.429	0.018	0.018	0.000	0.000	0.000	0.000
90	A	223	TYR	0	-0.004	0.010	19.960	-0.017	-0.017	0.000	0.000	0.000	0.000
91	A	224	VAL	0	0.021	0.011	23.830	0.010	0.010	0.000	0.000	0.000	0.000
92	A	225	GLY	0	0.002	-0.006	26.927	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	226	GLN	0	-0.017	0.003	25.054	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	227	ARG	1	0.876	0.913	23.777	0.111	0.111	0.000	0.000	0.000	0.000
95	A	228	HIS	0	-0.004	-0.003	21.609	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	229	TYR	0	-0.017	-0.028	21.069	0.006	0.006	0.000	0.000	0.000	0.000
97	A	230	SER	0	0.055	0.049	18.553	0.008	0.008	0.000	0.000	0.000	0.000
98	A	231	ALA	0	0.017	-0.019	21.172	0.017	0.017	0.000	0.000	0.000	0.000
99	A	232	PHE	0	-0.025	-0.016	17.399	0.012	0.012	0.000	0.000	0.000	0.000
100	A	233	GLU	-1	-0.703	-0.792	17.870	-0.111	-0.111	0.000	0.000	0.000	0.000
101	A	234	CYS	0	-0.026	-0.011	21.422	0.019	0.019	0.000	0.000	0.000	0.000
102	A	235	ALA	0	0.010	0.002	24.398	0.011	0.011	0.000	0.000	0.000	0.000
103	A	236	VAL	0	-0.008	0.002	21.054	0.008	0.008	0.000	0.000	0.000	0.000
104	A	237	LEU	0	-0.004	0.001	24.008	0.011	0.011	0.000	0.000	0.000	0.000
105	A	238	CYS	0	-0.054	-0.026	26.283	0.010	0.010	0.000	0.000	0.000	0.000
106	A	239	LEU	0	-0.002	-0.003	26.499	0.005	0.005	0.000	0.000	0.000	0.000
107	A	240	TYR	0	0.005	0.005	26.825	0.006	0.006	0.000	0.000	0.000	0.000
108	A	241	LEU	0	0.006	-0.001	28.792	0.006	0.006	0.000	0.000	0.000	0.000
109	A	242	LEU	0	0.020	0.012	31.782	0.004	0.004	0.000	0.000	0.000	0.000
110	A	243	TYR	0	-0.009	-0.006	31.459	0.004	0.004	0.000	0.000	0.000	0.000
111	A	244	ARG	1	0.787	0.869	32.583	0.030	0.030	0.000	0.000	0.000	0.000
112	A	245	ASN	0	-0.015	-0.002	34.394	0.006	0.006	0.000	0.000	0.000	0.000
113	A	246	THR	0	-0.050	-0.031	36.528	0.001	0.001	0.000	0.000	0.000	0.000
114	A	247	HIS	0	-0.016	-0.010	35.650	0.000	0.000	0.000	0.000	0.000	0.000
115	A	248	GLY	0	0.002	0.013	35.835	0.003	0.003	0.000	0.000	0.000	0.000
116	A	249	ALA	0	0.009	0.007	36.804	0.003	0.003	0.000	0.000	0.000	0.000
117	A	250	ALA	0	-0.083	-0.057	36.589	0.003	0.003	0.000	0.000	0.000	0.000
118	A	251	ASP	-1	-0.837	-0.921	33.334	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	252	ASP	-1	-0.823	-0.882	33.694	0.002	0.002	0.000	0.000	0.000	0.000
120	A	253	SER	0	-0.036	-0.051	31.263	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	254	ASP	-1	-0.956	-0.945	30.074	0.016	0.016	0.000	0.000	0.000	0.000
122	A	255	ARG	1	0.820	0.878	28.815	0.009	0.009	0.000	0.000	0.000	0.000
123	A	256	ALA	0	-0.015	0.013	29.112	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	257	PRO	0	-0.054	-0.034	24.914	0.004	0.004	0.000	0.000	0.000	0.000
125	A	258	VAL	0	0.039	0.023	23.043	0.003	0.003	0.000	0.000	0.000	0.000
126	A	259	THR	0	-0.034	-0.031	19.164	0.001	0.001	0.000	0.000	0.000	0.000
127	A	260	PHE	0	0.055	0.011	17.419	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	261	GLY	0	-0.003	-0.007	17.380	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	262	ASP	-1	-0.809	-0.883	17.997	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	263	LEU	0	-0.071	-0.033	21.396	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	264	LEU	0	-0.014	0.001	16.445	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	265	GLY	0	0.018	0.014	20.436	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	266	ARG	1	0.788	0.889	21.316	0.040	0.040	0.000	0.000	0.000	0.000
134	A	267	LEU	0	0.053	0.026	22.031	0.007	0.007	0.000	0.000	0.000	0.000
135	A	268	PRO	0	0.051	0.009	24.457	0.006	0.006	0.000	0.000	0.000	0.000
136	A	269	ARG	1	0.959	0.991	27.287	0.073	0.073	0.000	0.000	0.000	0.000
137	A	270	TYR	0	0.015	0.008	25.401	0.010	0.010	0.000	0.000	0.000	0.000
138	A	271	LEU	0	-0.011	-0.003	25.992	0.003	0.003	0.000	0.000	0.000	0.000
139	A	272	ALA	0	0.002	0.007	30.156	0.003	0.003	0.000	0.000	0.000	0.000
140	A	273	CYS	0	-0.040	0.002	32.819	0.005	0.005	0.000	0.000	0.000	0.000
141	A	274	LEU	0	0.037	0.014	31.826	0.003	0.003	0.000	0.000	0.000	0.000
142	A	275	ALA	0	-0.025	-0.017	34.224	0.003	0.003	0.000	0.000	0.000	0.000
143	A	276	ALA	0	-0.037	-0.017	36.009	0.003	0.003	0.000	0.000	0.000	0.000
144	A	277	VAL	0	-0.023	-0.013	37.589	0.004	0.004	0.000	0.000	0.000	0.000
145	A	278	ILE	0	-0.107	-0.039	36.585	0.002	0.002	0.000	0.000	0.000	0.000
146	A	279	GLY	0	0.079	0.060	39.731	0.003	0.003	0.000	0.000	0.000	0.000
147	A	280	THR	0	-0.094	-0.069	40.376	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	281	GLU	-1	-0.909	-0.961	42.921	-0.055	-0.055	0.000	0.000	0.000	0.000
149	A	282	GLY	0	0.031	0.032	45.868	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	283	GLY	0	-0.073	-0.048	46.960	0.001	0.001	0.000	0.000	0.000	0.000
151	A	284	ARG	1	0.901	0.938	44.686	0.061	0.061	0.000	0.000	0.000	0.000
152	A	285	PRO	0	0.110	0.073	40.423	0.001	0.001	0.000	0.000	0.000	0.000
153	A	286	GLN	0	-0.029	-0.027	41.256	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	287	TYR	0	0.000	0.008	34.934	0.001	0.001	0.000	0.000	0.000	0.000
155	A	288	ARG	1	0.883	0.924	37.139	0.074	0.074	0.000	0.000	0.000	0.000
156	A	289	TYR	0	0.020	-0.002	32.967	0.008	0.008	0.000	0.000	0.000	0.000
157	A	290	ARG	1	0.864	0.918	39.733	0.054	0.054	0.000	0.000	0.000	0.000
158	A	291	ASP	-1	-0.864	-0.936	40.134	-0.081	-0.081	0.000	0.000	0.000	0.000
159	A	292	ASP	-1	-0.883	-0.917	42.311	-0.055	-0.055	0.000	0.000	0.000	0.000
160	A	293	LYS	1	0.836	0.914	43.819	0.052	0.052	0.000	0.000	0.000	0.000
161	A	294	LEU	0	0.003	0.015	37.568	0.000	0.000	0.000	0.000	0.000	0.000
162	A	295	PRO	0	-0.001	0.004	37.509	0.002	0.002	0.000	0.000	0.000	0.000
163	A	296	LYS	1	0.998	0.990	39.335	0.061	0.061	0.000	0.000	0.000	0.000
164	A	297	THR	0	-0.071	-0.051	37.819	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	298	GLN	0	0.011	0.024	34.703	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	299	PHE	0	0.007	0.010	29.864	0.003	0.003	0.000	0.000	0.000	0.000
167	A	300	ALA	0	0.022	0.009	30.722	0.004	0.004	0.000	0.000	0.000	0.000
168	A	301	ALA	0	0.000	0.013	32.597	0.004	0.004	0.000	0.000	0.000	0.000
169	A	302	GLY	0	0.007	-0.010	34.528	0.001	0.001	0.000	0.000	0.000	0.000
170	A	303	GLY	0	0.001	0.004	35.297	0.000	0.000	0.000	0.000	0.000	0.000
171	A	304	GLY	0	0.017	0.019	33.934	0.004	0.004	0.000	0.000	0.000	0.000
172	A	305	ARG	1	0.861	0.909	34.953	0.035	0.035	0.000	0.000	0.000	0.000
173	A	306	TYR	0	-0.067	-0.062	33.724	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	307	GLU	-1	-0.893	-0.939	39.368	-0.043	-0.043	0.000	0.000	0.000	0.000
175	A	308	HIS	0	0.067	0.030	42.402	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	309	GLY	0	-0.027	-0.020	43.382	0.000	0.000	0.000	0.000	0.000	0.000
177	A	310	ALA	0	-0.043	-0.017	40.290	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	311	LEU	0	-0.010	-0.022	35.200	-0.004	-0.004	0.000	0.000	0.000	0.000
179	A	312	ALA	0	0.027	0.000	39.034	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	313	SER	0	0.000	0.003	41.161	0.001	0.001	0.000	0.000	0.000	0.000
181	A	314	HIS	0	0.028	0.046	34.749	0.004	0.004	0.000	0.000	0.000	0.000
182	A	315	ILE	0	0.022	0.003	37.705	0.002	0.002	0.000	0.000	0.000	0.000
183	A	316	VAL	0	0.016	0.020	32.446	0.003	0.003	0.000	0.000	0.000	0.000
184	A	317	ILE	0	0.016	0.004	34.685	0.002	0.002	0.000	0.000	0.000	0.000
185	A	318	ALA	0	0.006	0.002	36.794	0.004	0.004	0.000	0.000	0.000	0.000
186	A	319	THR	0	-0.002	-0.012	37.279	0.005	0.005	0.000	0.000	0.000	0.000
187	A	320	LEU	0	0.003	-0.010	32.403	0.003	0.003	0.000	0.000	0.000	0.000
188	A	321	MET	0	-0.062	-0.011	36.631	0.004	0.004	0.000	0.000	0.000	0.000
189	A	322	HIS	0	-0.027	-0.004	39.583	0.003	0.003	0.000	0.000	0.000	0.000
190	A	323	HIS	0	-0.009	-0.010	38.257	0.005	0.005	0.000	0.000	0.000	0.000
191	A	324	GLY	0	0.023	0.019	38.747	0.001	0.001	0.000	0.000	0.000	0.000
192	A	325	VAL	0	-0.065	-0.010	32.607	0.002	0.002	0.000	0.000	0.000	0.000
193	A	326	LEU	0	-0.030	-0.015	33.596	0.000	0.000	0.000	0.000	0.000	0.000
194	A	327	PRO	0	0.021	0.007	35.569	0.002	0.002	0.000	0.000	0.000	0.000
195	A	328	ALA	0	0.029	0.016	38.762	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	329	ALA	0	0.010	-0.001	40.302	0.000	0.000	0.000	0.000	0.000	0.000
197	A	330	PRO	0	-0.040	-0.017	39.669	0.003	0.003	0.000	0.000	0.000	0.000
198	A	331	GLY	0	-0.004	0.002	42.526	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	332	ASP	-1	-0.926	-0.977	45.533	-0.037	-0.037	0.000	0.000	0.000	0.000
200	A	333	VAL	0	-0.018	-0.008	48.000	0.001	0.001	0.000	0.000	0.000	0.000
201	A	334	PRO	0	-0.012	0.007	49.947	0.001	0.001	0.000	0.000	0.000	0.000
202	A	346	VAL	0	0.009	-0.010	36.504	0.000	0.000	0.000	0.000	0.000	0.000
203	A	347	ALA	0	0.019	0.018	36.316	0.000	0.000	0.000	0.000	0.000	0.000
204	A	348	HIS	0	0.019	-0.001	36.623	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	349	HIS	0	0.014	0.008	38.124	0.000	0.000	0.000	0.000	0.000	0.000
206	A	350	ASP	-1	-0.837	-0.913	33.361	-0.039	-0.039	0.000	0.000	0.000	0.000
207	A	351	ASP	-1	-0.732	-0.867	33.788	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	352	ILE	0	0.030	0.023	28.843	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	353	ASN	0	0.012	0.018	28.932	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	354	ARG	1	0.835	0.907	29.052	0.013	0.013	0.000	0.000	0.000	0.000
211	A	355	ALA	0	0.014	0.002	27.871	0.005	0.005	0.000	0.000	0.000	0.000
212	A	356	ALA	0	0.011	0.006	24.945	0.001	0.001	0.000	0.000	0.000	0.000
213	A	357	ALA	0	-0.038	-0.021	24.408	0.006	0.006	0.000	0.000	0.000	0.000
214	A	358	ALA	0	-0.017	-0.016	25.294	0.009	0.009	0.000	0.000	0.000	0.000
215	A	359	PHE	0	-0.017	-0.016	22.318	0.004	0.004	0.000	0.000	0.000	0.000
216	A	360	LEU	0	-0.051	-0.029	18.604	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	361	SER	0	-0.041	0.003	20.436	0.013	0.013	0.000	0.000	0.000	0.000
218	A	362	ARG	1	0.821	0.863	17.006	0.078	0.078	0.000	0.000	0.000	0.000
219	A	363	GLY	0	-0.031	-0.010	22.421	0.002	0.002	0.000	0.000	0.000	0.000
220	A	364	HIS	0	0.022	0.024	23.247	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	365	ASN	0	-0.011	-0.001	26.674	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	366	LEU	0	-0.011	-0.003	25.722	-0.006	-0.006	0.000	0.000	0.000	0.000
223	A	367	PHE	0	0.016	0.004	29.003	0.001	0.001	0.000	0.000	0.000	0.000
224	A	368	LEU	0	0.083	0.025	28.400	-0.002	-0.002	0.000	0.000	0.000	0.000
225	A	369	TRP	0	-0.019	-0.029	32.135	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	370	GLU	-1	-0.903	-0.944	33.870	-0.030	-0.030	0.000	0.000	0.000	0.000
227	A	371	ASP	-1	-0.781	-0.874	28.624	-0.082	-0.082	0.000	0.000	0.000	0.000
228	A	372	GLN	0	0.025	-0.012	31.357	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	373	THR	0	0.006	0.029	29.055	-0.004	-0.004	0.000	0.000	0.000	0.000
230	A	374	LEU	0	0.023	0.012	24.880	-0.009	-0.009	0.000	0.000	0.000	0.000
231	A	375	LEU	0	-0.018	0.028	28.533	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	376	ARG	1	0.849	0.904	31.166	0.097	0.097	0.000	0.000	0.000	0.000
233	A	377	ALA	0	0.014	0.006	26.476	-0.005	-0.005	0.000	0.000	0.000	0.000
234	A	378	THR	0	-0.004	-0.018	26.990	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	379	ALA	0	0.028	0.011	28.037	-0.004	-0.004	0.000	0.000	0.000	0.000
236	A	380	ASN	0	-0.030	-0.010	28.884	0.005	0.005	0.000	0.000	0.000	0.000
237	A	381	THR	0	0.027	0.007	23.439	-0.013	-0.013	0.000	0.000	0.000	0.000
238	A	382	ILE	0	0.023	0.014	26.547	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	383	THR	0	-0.031	-0.036	28.592	0.003	0.003	0.000	0.000	0.000	0.000
240	A	384	ALA	0	-0.038	-0.028	26.540	0.000	0.000	0.000	0.000	0.000	0.000
241	A	385	LEU	0	0.009	0.005	22.800	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	386	GLY	0	0.048	0.031	26.776	0.001	0.001	0.000	0.000	0.000	0.000
243	A	387	VAL	0	-0.030	-0.021	29.916	0.004	0.004	0.000	0.000	0.000	0.000
244	A	388	ILE	0	-0.009	-0.001	23.502	0.001	0.001	0.000	0.000	0.000	0.000
245	A	389	GLN	0	-0.041	-0.045	27.667	0.000	0.000	0.000	0.000	0.000	0.000
246	A	390	ARG	1	0.862	0.925	28.986	0.111	0.111	0.000	0.000	0.000	0.000
247	A	391	LEU	0	-0.102	-0.053	29.124	0.004	0.004	0.000	0.000	0.000	0.000
248	A	392	LEU	0	-0.037	-0.018	24.780	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	393	ALA	0	-0.003	0.016	29.341	0.003	0.003	0.000	0.000	0.000	0.000
250	A	394	ASN	0	-0.078	-0.047	32.202	0.008	0.008	0.000	0.000	0.000	0.000
251	A	395	GLY	0	0.011	0.033	30.809	0.002	0.002	0.000	0.000	0.000	0.000
252	A	396	ASN	0	0.033	-0.006	31.261	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	397	VAL	0	-0.039	-0.029	26.509	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	398	TYR	0	-0.003	-0.021	27.438	-0.013	-0.013	0.000	0.000	0.000	0.000
255	A	399	ALA	0	-0.049	-0.003	30.966	0.008	0.008	0.000	0.000	0.000	0.000
256	A	400	ASP	-1	-0.860	-0.932	32.642	-0.110	-0.110	0.000	0.000	0.000	0.000
257	A	401	ARG	1	0.908	0.932	24.980	0.191	0.191	0.000	0.000	0.000	0.000
258	A	402	LEU	0	-0.023	-0.004	31.700	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	403	ASN	0	-0.065	-0.037	34.004	0.009	0.009	0.000	0.000	0.000	0.000
260	A	404	ASN	0	0.008	0.045	28.881	0.006	0.006	0.000	0.000	0.000	0.000
261	A	405	ARG	1	0.844	0.915	30.496	0.156	0.156	0.000	0.000	0.000	0.000
262	A	406	LEU	0	-0.036	-0.005	23.067	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	407	GLN	0	-0.029	-0.035	27.117	0.005	0.005	0.000	0.000	0.000	0.000
264	A	408	LEU	0	0.055	0.012	20.282	0.001	0.001	0.000	0.000	0.000	0.000
265	A	409	GLY	0	0.027	0.023	23.204	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	410	MET	0	-0.053	-0.036	25.459	0.010	0.010	0.000	0.000	0.000	0.000
267	A	411	LEU	0	-0.055	-0.025	23.018	0.002	0.002	0.000	0.000	0.000	0.000
268	A	412	ILE	0	0.007	0.004	17.850	-0.011	-0.011	0.000	0.000	0.000	0.000
269	A	413	PRO	0	-0.031	-0.025	21.822	0.005	0.005	0.000	0.000	0.000	0.000
270	A	414	GLY	0	0.034	0.027	22.910	0.000	0.000	0.000	0.000	0.000	0.000
271	A	415	ALA	0	-0.032	0.007	17.601	0.009	0.009	0.000	0.000	0.000	0.000
272	A	416	VAL	0	-0.012	-0.008	18.791	-0.014	-0.014	0.000	0.000	0.000	0.000
273	A	426	SER	0	0.003	-0.005	30.152	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	427	GLY	0	0.031	-0.004	31.160	0.005	0.005	0.000	0.000	0.000	0.000
275	A	428	SER	0	-0.042	-0.002	28.051	0.002	0.002	0.000	0.000	0.000	0.000
276	A	429	ASP	-1	-0.872	-0.925	30.007	-0.070	-0.070	0.000	0.000	0.000	0.000
277	A	430	SER	0	-0.076	-0.052	28.299	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	431	GLY	0	0.025	0.015	29.511	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	432	ALA	0	-0.017	-0.001	32.223	0.001	0.001	0.000	0.000	0.000	0.000
280	A	433	ILE	0	0.043	0.007	33.631	-0.006	-0.006	0.000	0.000	0.000	0.000
281	A	434	LYS	1	0.842	0.931	34.600	0.077	0.077	0.000	0.000	0.000	0.000
282	A	435	SER	0	-0.008	-0.012	30.940	0.004	0.004	0.000	0.000	0.000	0.000
283	A	436	GLY	0	0.061	0.048	31.973	0.002	0.002	0.000	0.000	0.000	0.000
284	A	437	ASP	-1	-0.805	-0.898	28.285	-0.119	-0.119	0.000	0.000	0.000	0.000
285	A	438	ASN	0	0.036	0.018	27.029	-0.007	-0.007	0.000	0.000	0.000	0.000
286	A	439	ASN	0	-0.012	0.000	25.081	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	440	LEU	0	0.034	0.028	23.309	-0.019	-0.019	0.000	0.000	0.000	0.000
288	A	441	GLU	-1	-0.883	-0.954	22.681	-0.124	-0.124	0.000	0.000	0.000	0.000
289	A	442	ALA	0	-0.008	-0.007	21.263	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	443	LEU	0	0.037	0.032	19.111	-0.024	-0.024	0.000	0.000	0.000	0.000
291	A	444	CYS	0	-0.067	-0.026	17.796	-0.039	-0.039	0.000	0.000	0.000	0.000
292	A	445	ALA	0	0.008	0.001	17.208	-0.018	-0.018	0.000	0.000	0.000	0.000
293	A	446	ASN	0	-0.017	-0.018	15.050	0.008	0.008	0.000	0.000	0.000	0.000
294	A	447	TYR	0	-0.004	-0.035	14.127	-0.088	-0.088	0.000	0.000	0.000	0.000
295	A	448	VAL	0	-0.013	-0.016	13.559	-0.057	-0.057	0.000	0.000	0.000	0.000
296	A	449	LEU	0	-0.022	0.003	13.482	-0.022	-0.022	0.000	0.000	0.000	0.000
297	A	450	PRO	0	-0.025	-0.009	9.769	0.017	0.017	0.000	0.000	0.000	0.000
298	A	451	LEU	0	0.031	0.010	9.088	-0.092	-0.092	0.000	0.000	0.000	0.000
299	A	452	TYR	0	-0.071	-0.061	10.472	-0.005	-0.005	0.000	0.000	0.000	0.000
300	A	453	ARG	1	0.917	0.948	9.424	0.158	0.158	0.000	0.000	0.000	0.000
301	A	454	ALA	0	-0.004	0.009	6.204	0.089	0.089	0.000	0.000	0.000	0.000
302	A	455	ASP	-1	-0.868	-0.942	7.350	-0.479	-0.479	0.000	0.000	0.000	0.000
303	A	456	PRO	0	-0.004	0.001	10.457	0.016	0.016	0.000	0.000	0.000	0.000
304	A	457	ALA	0	-0.051	-0.021	13.705	0.044	0.044	0.000	0.000	0.000	0.000
305	A	458	VAL	0	-0.061	-0.011	13.552	0.013	0.013	0.000	0.000	0.000	0.000
306	A	459	GLU	-1	-0.754	-0.892	15.591	-0.155	-0.155	0.000	0.000	0.000	0.000
307	A	460	LEU	0	0.023	0.000	18.627	-0.034	-0.034	0.000	0.000	0.000	0.000
308	A	461	THR	0	-0.019	-0.007	20.505	-0.011	-0.011	0.000	0.000	0.000	0.000
309	A	462	GLN	0	0.023	0.013	14.917	0.035	0.035	0.000	0.000	0.000	0.000
310	A	463	LEU	0	0.010	0.030	14.747	-0.049	-0.049	0.000	0.000	0.000	0.000
311	A	464	PHE	0	0.013	-0.014	17.514	-0.016	-0.016	0.000	0.000	0.000	0.000
312	A	465	PRO	0	0.056	0.034	19.491	0.044	0.044	0.000	0.000	0.000	0.000
313	A	466	GLY	0	0.029	0.014	22.429	0.028	0.028	0.000	0.000	0.000	0.000
314	A	467	LEU	0	-0.014	-0.012	24.457	0.025	0.025	0.000	0.000	0.000	0.000
315	A	468	ALA	0	0.031	0.018	25.315	0.022	0.022	0.000	0.000	0.000	0.000
316	A	469	ALA	0	0.017	0.011	26.865	0.019	0.019	0.000	0.000	0.000	0.000
317	A	470	LEU	0	-0.026	-0.005	28.690	0.017	0.017	0.000	0.000	0.000	0.000
318	A	471	CYS	0	-0.063	-0.024	29.558	0.015	0.015	0.000	0.000	0.000	0.000
319	A	472	LEU	0	0.012	0.004	29.225	0.013	0.013	0.000	0.000	0.000	0.000
320	A	473	ASP	-1	-0.834	-0.888	32.790	-0.127	-0.127	0.000	0.000	0.000	0.000
321	A	474	ALA	0	-0.041	0.003	34.760	0.010	0.010	0.000	0.000	0.000	0.000
322	A	475	GLN	0	-0.023	0.000	35.463	0.014	0.014	0.000	0.000	0.000	0.000
323	A	476	ALA	0	-0.025	-0.028	38.090	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	477	GLY	0	0.061	0.052	38.514	0.002	0.002	0.000	0.000	0.000	0.000
325	A	478	ARG	1	0.893	0.944	39.211	0.094	0.094	0.000	0.000	0.000	0.000
326	A	479	PRO	0	-0.005	0.003	41.114	0.000	0.000	0.000	0.000	0.000	0.000
327	A	480	VAL	0	-0.001	-0.023	44.621	0.002	0.002	0.000	0.000	0.000	0.000
328	A	481	GLY	0	0.027	0.026	47.563	0.000	0.000	0.000	0.000	0.000	0.000
329	A	482	SER	0	-0.032	-0.021	50.198	0.001	0.001	0.000	0.000	0.000	0.000
330	A	483	THR	0	0.041	0.008	52.341	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	484	ARG	1	0.967	0.989	56.145	0.051	0.051	0.000	0.000	0.000	0.000
332	A	485	ARG	1	0.934	0.978	47.716	0.070	0.070	0.000	0.000	0.000	0.000
333	A	486	VAL	0	0.029	-0.007	49.136	0.000	0.000	0.000	0.000	0.000	0.000
334	A	487	VAL	0	-0.011	0.014	49.570	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	488	ASP	-1	-0.765	-0.864	44.675	-0.094	-0.094	0.000	0.000	0.000	0.000
336	A	489	MET	0	0.020	0.010	44.920	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	490	SER	0	-0.044	-0.039	42.901	-0.005	-0.005	0.000	0.000	0.000	0.000
338	A	491	SER	0	0.057	0.004	37.931	0.001	0.001	0.000	0.000	0.000	0.000
339	A	492	GLY	0	0.026	0.012	37.739	-0.005	-0.005	0.000	0.000	0.000	0.000
340	A	493	ALA	0	-0.021	0.003	38.237	-0.003	-0.003	0.000	0.000	0.000	0.000
341	A	494	ARG	1	0.760	0.854	37.908	0.120	0.120	0.000	0.000	0.000	0.000
342	A	495	GLN	0	-0.026	-0.013	33.869	-0.006	-0.006	0.000	0.000	0.000	0.000
343	A	496	ALA	0	0.025	0.018	34.597	-0.008	-0.008	0.000	0.000	0.000	0.000
344	A	497	ALA	0	-0.009	-0.003	33.421	-0.002	-0.002	0.000	0.000	0.000	0.000
345	A	498	LEU	0	0.039	0.019	27.961	-0.005	-0.005	0.000	0.000	0.000	0.000
346	A	499	VAL	0	0.010	0.014	30.491	-0.010	-0.010	0.000	0.000	0.000	0.000
347	A	500	ARG	1	0.843	0.906	32.183	0.114	0.114	0.000	0.000	0.000	0.000
348	A	501	LEU	0	0.017	0.011	26.183	0.000	0.000	0.000	0.000	0.000	0.000
349	A	502	THR	0	0.029	0.005	27.281	-0.014	-0.014	0.000	0.000	0.000	0.000
350	A	503	ALA	0	-0.015	-0.014	28.411	-0.006	-0.006	0.000	0.000	0.000	0.000
351	A	504	LEU	0	-0.014	-0.009	29.304	0.000	0.000	0.000	0.000	0.000	0.000
352	A	505	GLU	-1	-0.932	-0.957	22.736	-0.293	-0.293	0.000	0.000	0.000	0.000
353	A	506	LEU	0	-0.017	-0.019	26.122	-0.003	-0.003	0.000	0.000	0.000	0.000
354	A	507	ILE	0	0.003	-0.009	27.823	0.003	0.003	0.000	0.000	0.000	0.000
355	A	508	ASN	0	-0.034	-0.042	26.907	0.017	0.017	0.000	0.000	0.000	0.000
356	A	509	ARG	1	0.946	0.999	19.075	0.314	0.314	0.000	0.000	0.000	0.000
357	A	510	THR	0	-0.023	-0.008	25.668	0.001	0.001	0.000	0.000	0.000	0.000
358	A	511	ARG	1	0.848	0.900	28.328	0.118	0.118	0.000	0.000	0.000	0.000
359	A	512	THR	0	0.046	0.053	26.074	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	513	ASN	0	-0.045	-0.055	27.810	0.023	0.023	0.000	0.000	0.000	0.000
361	A	514	PRO	0	-0.014	0.016	29.920	0.003	0.003	0.000	0.000	0.000	0.000
362	A	515	THR	0	0.037	0.039	30.200	0.005	0.005	0.000	0.000	0.000	0.000
363	A	516	PRO	0	0.040	0.020	30.545	-0.004	-0.004	0.000	0.000	0.000	0.000
364	A	517	VAL	0	0.082	0.037	27.553	-0.004	-0.004	0.000	0.000	0.000	0.000
365	A	518	GLY	0	0.025	0.016	30.076	-0.005	-0.005	0.000	0.000	0.000	0.000
366	A	519	GLU	-1	-0.859	-0.929	32.953	-0.116	-0.116	0.000	0.000	0.000	0.000
367	A	520	VAL	0	0.012	-0.002	26.666	-0.003	-0.003	0.000	0.000	0.000	0.000
368	A	521	ILE	0	0.012	0.011	28.481	-0.007	-0.007	0.000	0.000	0.000	0.000
369	A	522	HIS	0	0.021	0.032	30.187	-0.005	-0.005	0.000	0.000	0.000	0.000
370	A	523	ALA	0	-0.026	-0.022	30.861	0.000	0.000	0.000	0.000	0.000	0.000
371	A	524	HIS	0	-0.020	-0.016	25.356	0.004	0.004	0.000	0.000	0.000	0.000
372	A	525	ASP	-1	-0.755	-0.884	29.134	-0.124	-0.124	0.000	0.000	0.000	0.000
373	A	526	ALA	0	-0.065	-0.029	31.410	0.003	0.003	0.000	0.000	0.000	0.000
374	A	527	LEU	0	-0.011	-0.008	27.629	0.003	0.003	0.000	0.000	0.000	0.000
375	A	528	ALA	0	0.030	0.026	28.561	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	529	ILE	0	-0.011	-0.009	30.012	0.003	0.003	0.000	0.000	0.000	0.000
377	A	530	GLN	0	-0.058	-0.037	33.537	0.008	0.008	0.000	0.000	0.000	0.000
378	A	531	TYR	0	0.024	0.002	26.783	-0.001	-0.001	0.000	0.000	0.000	0.000
379	A	532	GLU	-1	-0.748	-0.823	31.407	-0.108	-0.108	0.000	0.000	0.000	0.000
380	A	533	GLN	0	0.000	-0.005	32.658	0.003	0.003	0.000	0.000	0.000	0.000
381	A	534	GLY	0	-0.002	-0.013	34.445	0.005	0.005	0.000	0.000	0.000	0.000
382	A	535	LEU	0	-0.012	-0.009	29.494	0.002	0.002	0.000	0.000	0.000	0.000
383	A	536	GLY	0	0.065	0.040	32.976	0.004	0.004	0.000	0.000	0.000	0.000
384	A	537	LEU	0	-0.046	-0.024	36.153	0.006	0.006	0.000	0.000	0.000	0.000
385	A	538	LEU	0	-0.038	-0.019	31.960	0.005	0.005	0.000	0.000	0.000	0.000
386	A	539	ALA	0	0.012	-0.005	34.056	0.002	0.002	0.000	0.000	0.000	0.000
387	A	540	GLN	0	-0.003	0.008	35.674	0.010	0.010	0.000	0.000	0.000	0.000
388	A	541	GLN	0	-0.013	0.027	38.401	0.003	0.003	0.000	0.000	0.000	0.000
389	A	542	ALA	0	0.075	0.044	38.953	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	543	ARG	1	0.925	0.952	39.354	0.078	0.078	0.000	0.000	0.000	0.000
391	A	544	ILE	0	0.044	0.030	33.352	0.001	0.001	0.000	0.000	0.000	0.000
392	A	545	GLY	0	0.052	0.028	34.748	-0.007	-0.007	0.000	0.000	0.000	0.000
393	A	546	LEU	0	0.085	0.033	32.225	0.006	0.006	0.000	0.000	0.000	0.000
394	A	547	GLY	0	0.044	0.028	35.269	0.004	0.004	0.000	0.000	0.000	0.000
395	A	548	SER	0	-0.052	-0.038	38.696	0.003	0.003	0.000	0.000	0.000	0.000
396	A	549	ASN	0	-0.082	-0.032	37.099	0.005	0.005	0.000	0.000	0.000	0.000
397	A	550	THR	0	0.078	0.050	37.490	-0.007	-0.007	0.000	0.000	0.000	0.000
398	A	551	LYS	1	0.997	0.984	37.670	0.091	0.091	0.000	0.000	0.000	0.000
399	A	552	ARG	1	0.831	0.898	36.464	0.115	0.115	0.000	0.000	0.000	0.000
400	A	553	PHE	0	0.087	0.035	31.396	-0.004	-0.004	0.000	0.000	0.000	0.000
401	A	554	SER	0	0.047	0.051	33.424	-0.010	-0.010	0.000	0.000	0.000	0.000
402	A	555	ALA	0	-0.044	-0.010	35.010	-0.005	-0.005	0.000	0.000	0.000	0.000
403	A	556	PHE	0	-0.038	-0.029	30.049	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	557	ASN	0	-0.045	-0.029	30.098	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	558	VAL	0	-0.022	0.002	28.754	-0.010	-0.010	0.000	0.000	0.000	0.000
406	A	559	SER	0	-0.126	-0.074	31.413	0.014	0.014	0.000	0.000	0.000	0.000
407	A	560	SER	0	0.041	-0.001	30.895	0.006	0.006	0.000	0.000	0.000	0.000
408	A	561	ASP	-1	-0.782	-0.905	30.319	-0.150	-0.150	0.000	0.000	0.000	0.000
409	A	562	TYR	0	-0.099	-0.074	23.735	-0.010	-0.010	0.000	0.000	0.000	0.000
410	A	563	ASP	-1	-0.699	-0.855	26.095	-0.214	-0.214	0.000	0.000	0.000	0.000
411	A	564	MET	0	-0.005	0.002	26.415	-0.017	-0.017	0.000	0.000	0.000	0.000
412	A	565	LEU	0	0.010	0.007	22.855	-0.012	-0.012	0.000	0.000	0.000	0.000
413	A	566	TYR	0	0.031	-0.020	19.540	-0.043	-0.043	0.000	0.000	0.000	0.000
414	A	567	PHE	0	-0.014	0.001	22.031	-0.028	-0.028	0.000	0.000	0.000	0.000
415	A	568	LEU	0	-0.047	-0.018	23.268	-0.011	-0.011	0.000	0.000	0.000	0.000
416	A	569	CYS	0	-0.032	0.003	17.997	-0.002	-0.002	0.000	0.000	0.000	0.000
417	A	570	LEU	0	-0.007	0.010	18.239	-0.041	-0.041	0.000	0.000	0.000	0.000
418	A	571	GLY	0	0.022	0.004	20.397	-0.008	-0.008	0.000	0.000	0.000	0.000
419	A	572	PHE	0	-0.038	-0.023	20.519	0.037	0.037	0.000	0.000	0.000	0.000
420	A	573	ILE	0	0.043	0.022	24.187	-0.020	-0.020	0.000	0.000	0.000	0.000
421	A	574	PRO	0	-0.042	-0.003	23.091	0.021	0.021	0.000	0.000	0.000	0.000
422	A	575	GLN	0	0.051	0.023	26.398	0.006	0.006	0.000	0.000	0.000	0.000
423	A	576	TYR	0	-0.066	-0.041	24.767	0.008	0.008	0.000	0.000	0.000	0.000
424	A	577	LEU	0	0.000	-0.007	30.292	0.010	0.010	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:134:ALA)