FMO DATABASE

FMODB ID: 7691K

Calculation Name: 3E1S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E1S

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RT63

Base Structure: X-ray

Registration Date: 2023-09-24

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	521
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9662523.21403
FMO2-HF: Nuclear repulsion	9469246.582329
FMO2-HF: Total energy	-193276.631701
FMO2-MP2: Total energy	-193847.850457

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:193:PHE)

Summations of interaction energy for fragment #1(A:193:PHE)

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.
-31.94	-15.263	26.249	-9.731	-33.191	-0.013

Interaction energy analysis for fragmet #1(A:193:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.102 / q_NPA : 0.039

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	195	LEU	0	-0.015	-0.012	2.831	-3.888	-1.056	0.066	-1.118	-1.780	0.003
4	A	196	THR	0	-0.046	-0.031	3.022	-1.839	-0.018	0.075	-0.671	-1.225	-0.002
5	A	197	GLU	-1	-0.825	-0.900	5.237	0.521	0.643	-0.001	-0.006	-0.114	0.000
6	A	198	VAL	0	-0.040	-0.003	7.721	0.039	0.039	0.000	0.000	0.000	0.000
7	A	199	GLU	-1	-0.909	-0.957	9.907	-0.085	-0.085	0.000	0.000	0.000	0.000
8	A	200	GLY	0	-0.008	0.001	12.089	0.051	0.051	0.000	0.000	0.000	0.000
9	A	201	ILE	0	-0.073	-0.030	6.799	-0.113	-0.113	0.000	0.000	0.000	0.000
10	A	202	GLY	0	0.101	0.039	6.862	0.095	0.095	0.000	0.000	0.000	0.000
11	A	203	PHE	0	-0.036	-0.009	2.620	-3.995	-2.302	3.967	-1.071	-4.589	-0.003
12	A	204	LEU	0	-0.006	-0.012	3.579	-1.478	-0.893	0.010	-0.205	-0.390	-0.001
13	A	205	THR	0	0.001	-0.008	5.839	-0.292	-0.292	0.000	0.000	0.000	0.000
14	A	206	ALA	0	0.015	0.010	2.738	-1.128	0.030	0.404	-0.535	-1.026	0.000
15	A	207	ASP	-1	-0.861	-0.931	2.138	-8.462	-5.094	3.949	-3.167	-4.150	-0.018
16	A	208	LYS	1	0.899	0.947	3.164	3.390	2.093	0.090	1.632	-0.426	-0.001
17	A	209	LEU	0	-0.021	0.009	5.698	0.381	0.381	0.000	0.000	0.000	0.000
18	A	210	TRP	0	-0.029	0.000	2.466	-5.239	-2.770	5.849	-1.826	-6.492	-0.013
19	A	218	ASP	-1	-0.850	-0.934	5.866	-0.965	-0.965	0.000	0.000	0.000	0.000
20	A	219	ASP	-1	-0.822	-0.908	3.978	-0.754	-0.448	0.001	-0.064	-0.242	0.000
21	A	220	PRO	0	0.070	0.021	5.703	0.371	0.371	0.000	0.000	0.000	0.000
22	A	221	ARG	1	0.918	0.956	2.083	-5.156	-4.471	2.691	-0.901	-2.475	0.000
23	A	222	ARG	1	0.841	0.913	2.337	-1.399	1.936	7.911	-3.601	-7.644	0.015
24	A	223	LEU	0	0.009	0.001	3.565	1.067	-0.755	0.098	2.672	-0.949	0.003
25	A	224	THR	0	0.021	0.016	5.669	-0.138	-0.138	0.000	0.000	0.000	0.000
26	A	225	ALA	0	-0.002	-0.015	2.392	-1.706	-0.732	1.139	-0.791	-1.321	0.004
27	A	226	ALA	0	0.035	0.024	4.405	-0.916	-0.689	-0.001	-0.029	-0.197	0.000
28	A	227	ALA	0	0.008	0.006	6.375	-0.244	-0.244	0.000	0.000	0.000	0.000
29	A	228	VAL	0	-0.014	-0.008	6.795	-0.107	-0.107	0.000	0.000	0.000	0.000
30	A	229	TYR	0	-0.007	-0.009	5.973	-0.156	-0.156	0.000	0.000	0.000	0.000
31	A	230	ALA	0	0.001	0.001	8.021	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	231	LEU	0	-0.022	-0.012	11.208	0.010	0.010	0.000	0.000	0.000	0.000
33	A	232	GLN	0	0.001	-0.008	8.302	-0.139	-0.139	0.000	0.000	0.000	0.000
34	A	233	LEU	0	-0.015	0.006	10.629	0.023	0.023	0.000	0.000	0.000	0.000
35	A	234	ALA	0	-0.006	0.007	13.461	0.032	0.032	0.000	0.000	0.000	0.000
36	A	235	GLY	0	0.016	0.010	15.851	0.020	0.020	0.000	0.000	0.000	0.000
37	A	236	THR	0	-0.061	-0.039	14.552	0.009	0.009	0.000	0.000	0.000	0.000
38	A	237	GLN	0	-0.049	-0.025	15.407	-0.008	-0.008	0.000	0.000	0.000	0.000
39	A	238	ALA	0	0.005	0.002	18.693	0.017	0.017	0.000	0.000	0.000	0.000
40	A	239	GLY	0	0.024	0.019	20.060	0.022	0.022	0.000	0.000	0.000	0.000
41	A	240	HIS	0	-0.061	-0.020	19.324	0.033	0.033	0.000	0.000	0.000	0.000
42	A	241	SER	0	0.034	0.001	19.334	-0.012	-0.012	0.000	0.000	0.000	0.000
43	A	242	PHE	0	-0.036	-0.016	18.901	0.016	0.016	0.000	0.000	0.000	0.000
44	A	243	LEU	0	-0.016	-0.005	15.821	-0.028	-0.028	0.000	0.000	0.000	0.000
45	A	244	PRO	0	0.036	0.027	19.530	0.020	0.020	0.000	0.000	0.000	0.000
46	A	245	ARG	1	0.883	0.927	18.106	-0.113	-0.113	0.000	0.000	0.000	0.000
47	A	246	SER	0	0.009	-0.021	18.420	-0.019	-0.019	0.000	0.000	0.000	0.000
48	A	247	ARG	1	0.871	0.927	19.059	0.116	0.116	0.000	0.000	0.000	0.000
49	A	248	ALA	0	0.032	0.018	14.928	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	249	GLU	-1	-0.776	-0.864	14.192	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	250	LYS	1	0.934	0.957	14.782	0.142	0.142	0.000	0.000	0.000	0.000
52	A	251	GLY	0	0.021	0.012	13.667	-0.045	-0.045	0.000	0.000	0.000	0.000
53	A	252	VAL	0	0.038	0.032	9.359	-0.105	-0.105	0.000	0.000	0.000	0.000
54	A	253	VAL	0	-0.012	0.016	10.582	-0.103	-0.103	0.000	0.000	0.000	0.000
55	A	254	HIS	0	-0.031	-0.013	12.934	-0.102	-0.102	0.000	0.000	0.000	0.000
56	A	255	TYR	0	-0.041	-0.034	8.843	-0.054	-0.054	0.000	0.000	0.000	0.000
57	A	256	THR	0	-0.048	-0.032	5.937	-0.204	-0.204	0.000	0.000	0.000	0.000
58	A	257	ARG	1	0.825	0.912	8.476	0.533	0.533	0.000	0.000	0.000	0.000
59	A	258	VAL	0	0.022	0.036	8.963	0.021	0.021	0.000	0.000	0.000	0.000
60	A	259	THR	0	0.011	-0.026	11.801	0.042	0.042	0.000	0.000	0.000	0.000
61	A	260	PRO	0	0.045	-0.004	14.652	0.017	0.017	0.000	0.000	0.000	0.000
62	A	261	GLY	0	0.034	0.029	17.193	0.027	0.027	0.000	0.000	0.000	0.000
63	A	262	GLN	0	0.055	0.045	11.094	0.036	0.036	0.000	0.000	0.000	0.000
64	A	263	ALA	0	-0.015	-0.008	12.797	0.071	0.071	0.000	0.000	0.000	0.000
65	A	264	ARG	1	0.819	0.887	13.823	0.018	0.018	0.000	0.000	0.000	0.000
66	A	265	LEU	0	0.076	0.039	13.250	0.025	0.025	0.000	0.000	0.000	0.000
67	A	266	ALA	0	-0.046	0.000	9.703	0.083	0.083	0.000	0.000	0.000	0.000
68	A	267	VAL	0	0.013	-0.012	10.596	0.082	0.082	0.000	0.000	0.000	0.000
69	A	268	GLU	-1	-0.923	-0.968	12.837	0.149	0.149	0.000	0.000	0.000	0.000
70	A	269	THR	0	-0.005	-0.025	10.456	0.045	0.045	0.000	0.000	0.000	0.000
71	A	270	ALA	0	-0.039	-0.033	9.280	0.089	0.089	0.000	0.000	0.000	0.000
72	A	271	VAL	0	-0.062	-0.028	10.530	0.017	0.017	0.000	0.000	0.000	0.000
73	A	272	GLU	-1	-0.927	-0.953	13.915	0.398	0.398	0.000	0.000	0.000	0.000
74	A	273	LEU	0	-0.048	-0.017	9.133	0.064	0.064	0.000	0.000	0.000	0.000
75	A	274	GLY	0	-0.034	-0.004	12.529	0.058	0.058	0.000	0.000	0.000	0.000
76	A	275	ARG	1	0.761	0.856	3.585	-1.004	-0.783	0.001	-0.050	-0.171	0.000
77	A	276	LEU	0	-0.025	-0.022	10.627	-0.115	-0.115	0.000	0.000	0.000	0.000
78	A	277	SER	0	-0.033	-0.013	13.091	0.030	0.030	0.000	0.000	0.000	0.000
79	A	278	GLU	-1	-0.762	-0.860	16.888	0.111	0.111	0.000	0.000	0.000	0.000
80	A	279	ASP	-1	-0.849	-0.916	19.370	0.071	0.071	0.000	0.000	0.000	0.000
81	A	280	ASP	-1	-0.864	-0.940	22.915	0.062	0.062	0.000	0.000	0.000	0.000
82	A	281	SER	0	0.022	0.023	25.929	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	282	PRO	0	0.013	0.009	28.631	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	283	LEU	0	-0.078	-0.042	27.840	0.002	0.002	0.000	0.000	0.000	0.000
85	A	284	PHE	0	0.046	0.023	32.145	0.001	0.001	0.000	0.000	0.000	0.000
86	A	285	ALA	0	0.023	-0.002	34.095	0.000	0.000	0.000	0.000	0.000	0.000
87	A	286	ALA	0	-0.057	-0.034	32.631	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	287	GLU	-1	-0.857	-0.914	28.814	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	288	ALA	0	0.021	-0.016	26.577	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	289	ALA	0	-0.034	-0.029	28.336	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	290	ALA	0	0.011	0.026	31.388	0.001	0.001	0.000	0.000	0.000	0.000
92	A	291	THR	0	-0.059	-0.004	27.737	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	292	GLY	0	-0.038	-0.006	29.347	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	293	GLU	-1	-0.830	-0.899	23.019	-0.030	-0.030	0.000	0.000	0.000	0.000
95	A	294	GLY	0	0.036	0.030	22.970	0.001	0.001	0.000	0.000	0.000	0.000
96	A	295	ARG	1	0.767	0.869	21.663	-0.051	-0.051	0.000	0.000	0.000	0.000
97	A	296	ILE	0	0.033	0.000	14.386	0.020	0.020	0.000	0.000	0.000	0.000
98	A	297	TYR	0	-0.024	-0.032	17.112	-0.034	-0.034	0.000	0.000	0.000	0.000
99	A	298	LEU	0	0.065	0.031	11.926	0.037	0.037	0.000	0.000	0.000	0.000
100	A	299	PRO	0	0.056	0.041	13.332	-0.021	-0.021	0.000	0.000	0.000	0.000
101	A	300	HIS	0	-0.008	-0.028	14.464	0.026	0.026	0.000	0.000	0.000	0.000
102	A	301	VAL	0	0.013	0.005	17.297	-0.013	-0.013	0.000	0.000	0.000	0.000
103	A	302	LEU	0	0.009	0.024	19.090	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	303	ARG	1	0.939	0.958	16.893	-0.236	-0.236	0.000	0.000	0.000	0.000
105	A	304	ALA	0	0.019	0.017	21.934	-0.004	-0.004	0.000	0.000	0.000	0.000
106	A	305	GLU	-1	-0.681	-0.809	23.479	0.016	0.016	0.000	0.000	0.000	0.000
107	A	306	LYS	1	0.955	0.970	24.433	-0.112	-0.112	0.000	0.000	0.000	0.000
108	A	307	LYS	1	0.938	0.966	24.794	-0.121	-0.121	0.000	0.000	0.000	0.000
109	A	308	LEU	0	0.005	0.027	27.789	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	309	ALA	0	0.043	0.018	29.527	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	310	SER	0	-0.021	-0.006	30.963	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	311	LEU	0	-0.022	-0.023	32.064	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	312	ILE	0	0.025	0.008	32.978	-0.003	-0.003	0.000	0.000	0.000	0.000
114	A	313	ARG	1	0.974	0.998	35.500	-0.049	-0.049	0.000	0.000	0.000	0.000
115	A	314	THR	0	-0.055	-0.024	36.682	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	315	LEU	0	0.001	0.019	36.724	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	316	LEU	0	-0.029	-0.011	38.952	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	317	ALA	0	-0.045	-0.016	41.437	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	318	THR	0	-0.055	-0.038	42.346	0.001	0.001	0.000	0.000	0.000	0.000
120	A	319	PRO	0	0.032	0.017	44.779	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	320	PRO	0	-0.064	-0.043	47.037	0.002	0.002	0.000	0.000	0.000	0.000
122	A	321	ALA	0	-0.050	-0.011	47.899	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	322	ASP	-1	-0.855	-0.933	48.067	0.034	0.034	0.000	0.000	0.000	0.000
124	A	323	GLY	0	-0.006	0.018	49.104	0.003	0.003	0.000	0.000	0.000	0.000
125	A	324	ALA	0	-0.074	-0.059	51.005	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	325	GLY	0	-0.018	-0.021	51.092	0.001	0.001	0.000	0.000	0.000	0.000
127	A	326	ASN	0	-0.028	0.008	52.836	0.000	0.000	0.000	0.000	0.000	0.000
128	A	327	ASP	-1	-0.868	-0.946	53.424	0.019	0.019	0.000	0.000	0.000	0.000
129	A	328	ASP	-1	-0.954	-0.973	54.750	0.019	0.019	0.000	0.000	0.000	0.000
130	A	329	TRP	0	0.003	0.000	50.226	0.000	0.000	0.000	0.000	0.000	0.000
131	A	330	ALA	0	-0.006	-0.003	55.369	0.000	0.000	0.000	0.000	0.000	0.000
132	A	331	VAL	0	0.052	0.013	55.838	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	332	PRO	0	-0.001	0.011	58.603	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	333	LYS	1	1.000	0.978	60.741	0.000	0.000	0.000	0.000	0.000	0.000
135	A	334	LYS	1	0.926	0.953	62.100	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	335	ALA	0	0.057	0.034	57.217	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	336	ARG	1	0.804	0.876	57.346	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	337	LYS	1	0.951	0.973	58.815	0.004	0.004	0.000	0.000	0.000	0.000
139	A	338	GLY	0	-0.073	-0.039	59.203	0.000	0.000	0.000	0.000	0.000	0.000
140	A	339	LEU	0	-0.014	0.005	53.988	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	340	SER	0	0.008	-0.001	54.465	0.001	0.001	0.000	0.000	0.000	0.000
142	A	341	GLU	-1	-0.861	-0.946	56.200	-0.005	-0.005	0.000	0.000	0.000	0.000
143	A	342	GLU	-1	-0.814	-0.919	51.328	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	343	GLN	0	-0.004	0.007	51.287	0.002	0.002	0.000	0.000	0.000	0.000
145	A	344	ALA	0	0.008	0.002	52.177	0.001	0.001	0.000	0.000	0.000	0.000
146	A	345	SER	0	-0.011	-0.003	51.857	0.001	0.001	0.000	0.000	0.000	0.000
147	A	346	VAL	0	0.020	0.001	47.591	0.001	0.001	0.000	0.000	0.000	0.000
148	A	347	LEU	0	-0.002	-0.012	50.034	0.002	0.002	0.000	0.000	0.000	0.000
149	A	348	ASP	-1	-0.795	-0.859	52.575	0.004	0.004	0.000	0.000	0.000	0.000
150	A	349	GLN	0	-0.018	-0.005	47.849	0.003	0.003	0.000	0.000	0.000	0.000
151	A	350	LEU	0	0.030	0.021	46.197	0.002	0.002	0.000	0.000	0.000	0.000
152	A	351	ALA	0	-0.024	0.010	49.403	0.002	0.002	0.000	0.000	0.000	0.000
153	A	352	GLY	0	0.078	0.050	50.788	0.000	0.000	0.000	0.000	0.000	0.000
154	A	353	HIS	1	0.822	0.882	46.033	-0.012	-0.012	0.000	0.000	0.000	0.000
155	A	354	ARG	1	0.883	0.964	40.697	-0.035	-0.035	0.000	0.000	0.000	0.000
156	A	355	LEU	0	0.001	0.008	37.435	0.000	0.000	0.000	0.000	0.000	0.000
157	A	356	VAL	0	-0.011	0.001	42.074	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	357	VAL	0	-0.012	-0.016	39.161	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	358	LEU	0	0.004	0.019	42.004	0.000	0.000	0.000	0.000	0.000	0.000
160	A	359	THR	0	0.004	-0.011	39.967	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	360	GLY	0	0.052	0.024	42.369	0.002	0.002	0.000	0.000	0.000	0.000
162	A	361	GLY	0	0.064	0.047	42.905	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	362	PRO	0	0.012	0.006	43.180	0.003	0.003	0.000	0.000	0.000	0.000
164	A	363	GLY	0	-0.014	-0.017	45.520	0.001	0.001	0.000	0.000	0.000	0.000
165	A	364	THR	0	-0.008	0.000	46.684	0.003	0.003	0.000	0.000	0.000	0.000
166	A	365	GLY	0	0.037	0.013	49.329	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	366	LYS	1	0.963	0.993	41.673	0.029	0.029	0.000	0.000	0.000	0.000
168	A	367	SER	0	0.033	0.035	47.356	0.002	0.002	0.000	0.000	0.000	0.000
169	A	368	THR	0	0.043	0.010	48.414	0.002	0.002	0.000	0.000	0.000	0.000
170	A	369	THR	0	-0.048	-0.032	48.780	0.002	0.002	0.000	0.000	0.000	0.000
171	A	370	THR	0	0.011	-0.016	45.213	0.002	0.002	0.000	0.000	0.000	0.000
172	A	371	LYS	1	0.809	0.913	48.082	0.005	0.005	0.000	0.000	0.000	0.000
173	A	372	ALA	0	-0.019	0.000	51.021	0.002	0.002	0.000	0.000	0.000	0.000
174	A	373	VAL	0	-0.005	-0.003	47.547	0.002	0.002	0.000	0.000	0.000	0.000
175	A	374	ALA	0	0.025	0.012	48.550	0.002	0.002	0.000	0.000	0.000	0.000
176	A	375	ASP	-1	-0.799	-0.887	50.272	0.001	0.001	0.000	0.000	0.000	0.000
177	A	376	LEU	0	-0.056	-0.023	53.715	0.001	0.001	0.000	0.000	0.000	0.000
178	A	377	ALA	0	0.036	0.015	50.404	0.001	0.001	0.000	0.000	0.000	0.000
179	A	378	GLU	-1	-0.751	-0.845	50.704	0.008	0.008	0.000	0.000	0.000	0.000
180	A	379	SER	0	-0.165	-0.079	53.678	0.001	0.001	0.000	0.000	0.000	0.000
181	A	380	LEU	0	-0.071	-0.037	54.334	0.000	0.000	0.000	0.000	0.000	0.000
182	A	381	GLY	0	-0.008	0.008	55.332	0.001	0.001	0.000	0.000	0.000	0.000
183	A	382	LEU	0	-0.039	-0.012	50.031	0.001	0.001	0.000	0.000	0.000	0.000
184	A	383	GLU	-1	-0.919	-0.960	46.311	0.021	0.021	0.000	0.000	0.000	0.000
185	A	384	VAL	0	-0.037	-0.028	46.319	0.000	0.000	0.000	0.000	0.000	0.000
186	A	385	GLY	0	0.028	0.018	42.831	0.000	0.000	0.000	0.000	0.000	0.000
187	A	386	LEU	0	-0.037	-0.021	42.535	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	387	CYS	0	0.002	0.019	37.251	0.001	0.001	0.000	0.000	0.000	0.000
189	A	388	ALA	0	0.048	0.037	36.834	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	389	PRO	0	0.041	0.022	31.402	0.002	0.002	0.000	0.000	0.000	0.000
191	A	390	THR	0	0.016	0.018	32.156	0.000	0.000	0.000	0.000	0.000	0.000
192	A	391	GLY	0	0.061	0.013	34.178	0.005	0.005	0.000	0.000	0.000	0.000
193	A	392	LYS	1	0.947	0.976	36.729	0.046	0.046	0.000	0.000	0.000	0.000
194	A	393	ALA	0	0.035	0.024	37.012	0.002	0.002	0.000	0.000	0.000	0.000
195	A	394	ALA	0	-0.005	0.002	38.035	0.003	0.003	0.000	0.000	0.000	0.000
196	A	395	ARG	1	0.907	0.952	39.806	0.019	0.019	0.000	0.000	0.000	0.000
197	A	396	ARG	1	0.792	0.872	40.030	0.031	0.031	0.000	0.000	0.000	0.000
198	A	397	LEU	0	-0.001	-0.003	40.855	0.001	0.001	0.000	0.000	0.000	0.000
199	A	398	GLY	0	0.032	0.040	44.134	0.002	0.002	0.000	0.000	0.000	0.000
200	A	399	GLU	-1	-0.857	-0.936	46.109	-0.018	-0.018	0.000	0.000	0.000	0.000
201	A	400	VAL	0	-0.080	-0.039	46.607	0.001	0.001	0.000	0.000	0.000	0.000
202	A	401	THR	0	-0.059	-0.062	47.133	0.002	0.002	0.000	0.000	0.000	0.000
203	A	402	GLY	0	-0.022	-0.005	49.674	0.002	0.002	0.000	0.000	0.000	0.000
204	A	403	ARG	1	0.736	0.840	48.278	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	404	THR	0	0.011	0.003	44.195	-0.003	-0.003	0.000	0.000	0.000	0.000
206	A	405	ALA	0	-0.001	0.012	41.819	0.002	0.002	0.000	0.000	0.000	0.000
207	A	406	SER	0	-0.024	-0.017	38.060	0.000	0.000	0.000	0.000	0.000	0.000
208	A	407	THR	0	-0.007	-0.002	33.715	0.000	0.000	0.000	0.000	0.000	0.000
209	A	408	VAL	0	0.048	-0.006	31.878	0.004	0.004	0.000	0.000	0.000	0.000
210	A	409	HIS	0	-0.011	-0.007	26.465	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	410	ARG	1	0.926	0.954	31.896	0.009	0.009	0.000	0.000	0.000	0.000
212	A	411	LEU	0	0.016	0.016	34.921	0.004	0.004	0.000	0.000	0.000	0.000
213	A	412	LEU	0	0.017	0.015	31.468	0.003	0.003	0.000	0.000	0.000	0.000
214	A	413	GLY	0	0.020	0.014	33.118	0.007	0.007	0.000	0.000	0.000	0.000
215	A	414	TYR	0	-0.049	-0.035	24.165	0.006	0.006	0.000	0.000	0.000	0.000
216	A	415	GLY	0	0.045	0.018	28.489	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	416	PRO	0	-0.012	-0.005	25.095	0.001	0.001	0.000	0.000	0.000	0.000
218	A	417	GLN	0	-0.004	0.012	24.244	0.014	0.014	0.000	0.000	0.000	0.000
219	A	418	GLY	0	-0.001	0.009	25.664	0.010	0.010	0.000	0.000	0.000	0.000
220	A	419	PHE	0	-0.052	-0.050	26.267	-0.010	-0.010	0.000	0.000	0.000	0.000
221	A	420	ARG	1	0.801	0.862	29.429	-0.044	-0.044	0.000	0.000	0.000	0.000
222	A	421	HIS	0	-0.061	-0.026	32.460	0.001	0.001	0.000	0.000	0.000	0.000
223	A	422	ASN	0	-0.041	-0.036	31.091	0.003	0.003	0.000	0.000	0.000	0.000
224	A	423	HIS	0	0.034	0.009	30.417	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	424	LEU	0	-0.059	-0.022	31.883	0.000	0.000	0.000	0.000	0.000	0.000
226	A	425	GLU	-1	-0.789	-0.856	35.166	0.058	0.058	0.000	0.000	0.000	0.000
227	A	426	PRO	0	0.006	0.012	36.593	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	427	ALA	0	0.026	0.009	37.217	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	428	PRO	0	-0.028	-0.002	38.879	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	429	TYR	0	0.022	-0.007	40.296	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	430	ASP	-1	-0.768	-0.863	43.670	0.026	0.026	0.000	0.000	0.000	0.000
232	A	431	LEU	0	-0.076	-0.043	44.639	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	432	LEU	0	0.014	0.024	38.209	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	433	ILE	0	-0.013	-0.016	42.046	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	434	VAL	0	-0.003	-0.026	35.613	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	435	ASP	-1	-0.812	-0.914	38.901	-0.022	-0.022	0.000	0.000	0.000	0.000
237	A	436	GLU	-1	-0.888	-0.949	35.979	-0.038	-0.038	0.000	0.000	0.000	0.000
238	A	437	VAL	0	0.019	-0.011	33.944	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	438	SER	0	-0.042	-0.014	32.946	0.001	0.001	0.000	0.000	0.000	0.000
240	A	439	MET	0	-0.009	0.003	30.426	-0.004	-0.004	0.000	0.000	0.000	0.000
241	A	440	MET	0	-0.036	0.007	28.840	-0.004	-0.004	0.000	0.000	0.000	0.000
242	A	441	GLY	0	0.066	0.031	25.624	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	442	ASP	-1	-0.856	-0.970	24.667	0.004	0.004	0.000	0.000	0.000	0.000
244	A	443	ALA	0	-0.010	0.002	22.709	0.010	0.010	0.000	0.000	0.000	0.000
245	A	444	LEU	0	0.054	0.015	24.835	0.010	0.010	0.000	0.000	0.000	0.000
246	A	445	MET	0	0.021	0.011	27.732	0.005	0.005	0.000	0.000	0.000	0.000
247	A	446	LEU	0	-0.038	-0.007	25.709	0.006	0.006	0.000	0.000	0.000	0.000
248	A	447	SER	0	-0.035	-0.025	27.159	0.008	0.008	0.000	0.000	0.000	0.000
249	A	448	LEU	0	0.022	0.011	29.625	0.002	0.002	0.000	0.000	0.000	0.000
250	A	449	LEU	0	-0.013	-0.025	32.839	0.002	0.002	0.000	0.000	0.000	0.000
251	A	450	ALA	0	-0.048	-0.025	31.220	0.002	0.002	0.000	0.000	0.000	0.000
252	A	451	ALA	0	0.000	0.004	33.261	0.005	0.005	0.000	0.000	0.000	0.000
253	A	452	VAL	0	-0.031	-0.003	35.430	-0.002	-0.002	0.000	0.000	0.000	0.000
254	A	453	PRO	0	0.042	0.037	38.648	0.004	0.004	0.000	0.000	0.000	0.000
255	A	454	PRO	0	-0.014	-0.018	40.516	-0.002	-0.002	0.000	0.000	0.000	0.000
256	A	455	GLY	0	0.029	0.021	42.233	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	456	ALA	0	0.040	0.036	42.795	-0.003	-0.003	0.000	0.000	0.000	0.000
258	A	457	ARG	1	0.865	0.917	43.484	-0.017	-0.017	0.000	0.000	0.000	0.000
259	A	458	VAL	0	0.004	-0.009	38.351	0.000	0.000	0.000	0.000	0.000	0.000
260	A	459	LEU	0	-0.037	-0.005	41.796	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	460	LEU	0	-0.006	-0.004	36.131	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	461	VAL	0	0.031	0.010	39.618	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	462	GLY	0	-0.007	-0.015	38.122	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	463	ASP	-1	-0.834	-0.915	38.018	-0.039	-0.039	0.000	0.000	0.000	0.000
265	A	464	THR	0	0.022	-0.007	36.337	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	465	ASP	-1	-0.886	-0.935	35.920	-0.046	-0.046	0.000	0.000	0.000	0.000
267	A	466	GLN	0	-0.083	-0.030	34.895	-0.010	-0.010	0.000	0.000	0.000	0.000
268	A	467	LEU	0	-0.030	-0.020	29.513	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	468	PRO	0	-0.034	0.001	27.515	0.006	0.006	0.000	0.000	0.000	0.000
270	A	469	PRO	0	0.007	0.014	26.167	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	470	VAL	0	-0.004	0.003	22.114	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	471	ASP	-1	-0.911	-0.941	21.315	-0.090	-0.090	0.000	0.000	0.000	0.000
273	A	472	ALA	0	-0.006	-0.015	20.179	0.004	0.004	0.000	0.000	0.000	0.000
274	A	473	GLY	0	0.020	0.016	22.243	0.015	0.015	0.000	0.000	0.000	0.000
275	A	474	LEU	0	-0.028	-0.030	25.666	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	475	PRO	0	0.064	0.038	28.376	0.004	0.004	0.000	0.000	0.000	0.000
277	A	476	LEU	0	0.007	0.034	31.171	0.003	0.003	0.000	0.000	0.000	0.000
278	A	477	LEU	0	0.024	-0.005	32.400	0.002	0.002	0.000	0.000	0.000	0.000
279	A	478	ALA	0	0.008	0.016	32.166	0.002	0.002	0.000	0.000	0.000	0.000
280	A	479	LEU	0	0.036	0.000	34.246	0.003	0.003	0.000	0.000	0.000	0.000
281	A	480	ALA	0	-0.022	-0.031	36.634	0.002	0.002	0.000	0.000	0.000	0.000
282	A	481	GLN	0	-0.069	-0.043	35.518	0.000	0.000	0.000	0.000	0.000	0.000
283	A	482	ALA	0	-0.036	-0.003	37.674	0.002	0.002	0.000	0.000	0.000	0.000
284	A	483	ALA	0	-0.015	-0.006	39.499	0.002	0.002	0.000	0.000	0.000	0.000
285	A	484	PRO	0	0.011	0.002	41.133	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	485	THR	0	-0.056	-0.009	40.954	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	486	ILE	0	-0.007	0.001	44.184	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	487	LYS	1	0.962	0.979	43.539	0.020	0.020	0.000	0.000	0.000	0.000
289	A	488	LEU	0	-0.040	-0.017	46.187	0.000	0.000	0.000	0.000	0.000	0.000
290	A	489	THR	0	0.009	-0.006	47.315	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	490	GLN	0	-0.058	-0.013	49.816	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	491	VAL	0	-0.006	-0.002	49.861	0.000	0.000	0.000	0.000	0.000	0.000
293	A	492	TYR	0	0.038	0.018	52.325	0.001	0.001	0.000	0.000	0.000	0.000
294	A	493	ARG	1	0.997	0.991	54.641	0.016	0.016	0.000	0.000	0.000	0.000
295	A	494	GLN	0	-0.026	-0.030	55.129	0.000	0.000	0.000	0.000	0.000	0.000
296	A	495	ALA	0	0.026	0.022	51.074	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	496	ALA	0	0.034	0.015	52.324	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	497	LYS	1	0.931	0.977	54.219	0.024	0.024	0.000	0.000	0.000	0.000
299	A	498	ASN	0	-0.024	-0.007	49.876	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	499	PRO	0	0.054	0.021	50.627	0.000	0.000	0.000	0.000	0.000	0.000
301	A	500	ILE	0	0.030	0.038	45.132	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	501	ILE	0	-0.023	-0.015	46.226	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	502	GLN	0	-0.032	-0.028	47.337	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	503	ALA	0	0.000	0.008	45.389	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	504	ALA	0	-0.010	-0.008	42.957	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	505	HIS	0	0.028	0.000	43.164	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	506	GLY	0	0.060	0.049	45.462	0.001	0.001	0.000	0.000	0.000	0.000
308	A	507	LEU	0	-0.011	0.000	39.600	-0.002	-0.002	0.000	0.000	0.000	0.000
309	A	508	LEU	0	-0.057	-0.026	40.231	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	509	HIS	0	-0.100	-0.049	42.181	0.003	0.003	0.000	0.000	0.000	0.000
311	A	510	GLY	0	-0.032	-0.016	41.128	0.000	0.000	0.000	0.000	0.000	0.000
312	A	511	GLU	-1	-0.972	-0.977	42.059	-0.048	-0.048	0.000	0.000	0.000	0.000
313	A	512	ALA	0	-0.035	-0.031	42.623	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	513	PRO	0	-0.014	-0.012	42.634	0.003	0.003	0.000	0.000	0.000	0.000
315	A	514	ALA	0	0.010	0.020	45.851	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	515	TRP	0	-0.003	-0.006	42.753	0.003	0.003	0.000	0.000	0.000	0.000
317	A	516	GLY	0	0.040	0.011	49.441	0.001	0.001	0.000	0.000	0.000	0.000
318	A	517	ASP	-1	-0.765	-0.829	51.804	-0.036	-0.036	0.000	0.000	0.000	0.000
319	A	518	LYS	1	0.974	0.973	52.010	0.033	0.033	0.000	0.000	0.000	0.000
320	A	519	ARG	1	0.785	0.845	51.145	0.035	0.035	0.000	0.000	0.000	0.000
321	A	520	LEU	0	0.030	0.030	45.892	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	521	ASN	0	-0.087	-0.052	47.881	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	522	LEU	0	0.070	0.050	42.443	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	523	THR	0	-0.034	-0.001	45.313	0.002	0.002	0.000	0.000	0.000	0.000
325	A	524	GLU	-1	-0.778	-0.904	43.971	-0.081	-0.081	0.000	0.000	0.000	0.000
326	A	525	ILE	0	-0.122	-0.065	39.665	0.002	0.002	0.000	0.000	0.000	0.000
327	A	526	GLU	-1	-0.850	-0.925	39.991	-0.101	-0.101	0.000	0.000	0.000	0.000
328	A	527	PRO	0	-0.022	-0.025	34.759	0.001	0.001	0.000	0.000	0.000	0.000
329	A	528	ASP	-1	-0.882	-0.949	33.974	-0.138	-0.138	0.000	0.000	0.000	0.000
330	A	529	GLY	0	-0.002	-0.008	35.938	-0.002	-0.002	0.000	0.000	0.000	0.000
331	A	530	GLY	0	-0.017	-0.006	38.245	0.006	0.006	0.000	0.000	0.000	0.000
332	A	531	ALA	0	0.016	-0.003	36.497	0.005	0.005	0.000	0.000	0.000	0.000
333	A	532	ARG	1	0.994	0.996	38.639	0.086	0.086	0.000	0.000	0.000	0.000
334	A	533	ARG	1	0.907	0.954	41.807	0.075	0.075	0.000	0.000	0.000	0.000
335	A	534	VAL	0	0.056	0.028	39.271	0.004	0.004	0.000	0.000	0.000	0.000
336	A	535	ALA	0	0.037	0.014	41.377	0.004	0.004	0.000	0.000	0.000	0.000
337	A	536	LEU	0	-0.054	-0.032	42.915	0.004	0.004	0.000	0.000	0.000	0.000
338	A	537	MET	0	0.004	0.002	44.649	0.002	0.002	0.000	0.000	0.000	0.000
339	A	538	VAL	0	0.017	0.018	42.264	0.003	0.003	0.000	0.000	0.000	0.000
340	A	539	ARG	1	0.939	0.973	45.662	0.058	0.058	0.000	0.000	0.000	0.000
341	A	540	GLU	-1	-0.995	-0.990	48.461	-0.050	-0.050	0.000	0.000	0.000	0.000
342	A	541	LEU	0	-0.058	-0.023	46.581	0.003	0.003	0.000	0.000	0.000	0.000
343	A	542	GLY	0	-0.005	0.001	50.067	0.002	0.002	0.000	0.000	0.000	0.000
344	A	543	GLY	0	-0.020	-0.011	46.993	0.001	0.001	0.000	0.000	0.000	0.000
345	A	544	PRO	0	0.010	-0.020	42.747	0.000	0.000	0.000	0.000	0.000	0.000
346	A	545	GLY	0	-0.001	0.013	44.308	0.000	0.000	0.000	0.000	0.000	0.000
347	A	546	ALA	0	-0.028	0.001	46.774	0.002	0.002	0.000	0.000	0.000	0.000
348	A	547	VAL	0	-0.043	-0.021	43.412	0.000	0.000	0.000	0.000	0.000	0.000
349	A	548	GLN	0	-0.004	0.021	37.785	0.002	0.002	0.000	0.000	0.000	0.000
350	A	549	VAL	0	0.035	0.012	37.193	-0.001	-0.001	0.000	0.000	0.000	0.000
351	A	550	LEU	0	-0.012	-0.011	35.361	-0.002	-0.002	0.000	0.000	0.000	0.000
352	A	551	THR	0	-0.004	-0.018	31.478	-0.002	-0.002	0.000	0.000	0.000	0.000
353	A	552	PRO	0	0.040	0.029	30.134	-0.001	-0.001	0.000	0.000	0.000	0.000
354	A	553	MET	0	-0.044	0.009	26.345	-0.012	-0.012	0.000	0.000	0.000	0.000
355	A	554	ARG	1	0.975	0.978	21.306	0.215	0.215	0.000	0.000	0.000	0.000
356	A	555	LYS	1	0.780	0.880	22.529	0.221	0.221	0.000	0.000	0.000	0.000
357	A	556	GLY	0	0.049	0.026	26.272	0.003	0.003	0.000	0.000	0.000	0.000
358	A	557	PRO	0	0.053	0.017	28.385	0.007	0.007	0.000	0.000	0.000	0.000
359	A	558	LEU	0	0.000	0.010	32.046	0.001	0.001	0.000	0.000	0.000	0.000
360	A	559	GLY	0	0.021	0.049	29.745	0.003	0.003	0.000	0.000	0.000	0.000
361	A	560	MET	0	-0.052	-0.026	28.482	0.007	0.007	0.000	0.000	0.000	0.000
362	A	561	ASP	-1	-0.803	-0.903	26.715	-0.165	-0.165	0.000	0.000	0.000	0.000
363	A	562	HIS	0	-0.004	0.020	30.358	0.007	0.007	0.000	0.000	0.000	0.000
364	A	563	LEU	0	0.008	-0.002	32.892	0.008	0.008	0.000	0.000	0.000	0.000
365	A	564	ASN	0	0.042	0.011	32.076	0.013	0.013	0.000	0.000	0.000	0.000
366	A	565	TYR	0	0.018	0.027	34.149	0.006	0.006	0.000	0.000	0.000	0.000
367	A	566	HIS	0	-0.024	-0.021	35.851	0.008	0.008	0.000	0.000	0.000	0.000
368	A	567	LEU	0	-0.029	-0.013	37.766	0.005	0.005	0.000	0.000	0.000	0.000
369	A	568	GLN	0	-0.049	-0.041	36.828	0.001	0.001	0.000	0.000	0.000	0.000
370	A	569	ALA	0	-0.023	-0.008	39.720	0.004	0.004	0.000	0.000	0.000	0.000
371	A	570	LEU	0	-0.083	-0.042	41.512	0.004	0.004	0.000	0.000	0.000	0.000
372	A	571	PHE	0	-0.021	-0.024	42.712	0.004	0.004	0.000	0.000	0.000	0.000
373	A	572	ASN	0	-0.034	-0.026	41.408	0.006	0.006	0.000	0.000	0.000	0.000
374	A	573	PRO	0	0.009	0.017	42.590	-0.003	-0.003	0.000	0.000	0.000	0.000
375	A	574	GLY	0	-0.023	-0.027	43.338	0.004	0.004	0.000	0.000	0.000	0.000
376	A	575	GLU	-1	-0.981	-0.986	41.170	-0.069	-0.069	0.000	0.000	0.000	0.000
377	A	576	GLY	0	0.006	0.001	39.402	0.003	0.003	0.000	0.000	0.000	0.000
378	A	577	GLY	0	0.028	0.010	37.906	0.005	0.005	0.000	0.000	0.000	0.000
379	A	578	VAL	0	-0.039	-0.002	33.087	-0.003	-0.003	0.000	0.000	0.000	0.000
380	A	579	ARG	1	0.907	0.954	27.890	0.133	0.133	0.000	0.000	0.000	0.000
381	A	580	ILE	0	-0.001	0.014	28.976	0.004	0.004	0.000	0.000	0.000	0.000
382	A	581	ALA	0	-0.054	-0.016	24.962	-0.010	-0.010	0.000	0.000	0.000	0.000
383	A	582	GLU	-1	-0.841	-0.932	24.952	-0.226	-0.226	0.000	0.000	0.000	0.000
384	A	583	GLY	0	-0.050	-0.015	28.024	0.010	0.010	0.000	0.000	0.000	0.000
385	A	584	GLU	-1	-0.874	-0.945	31.349	-0.085	-0.085	0.000	0.000	0.000	0.000
386	A	585	ALA	0	-0.009	0.000	34.091	0.001	0.001	0.000	0.000	0.000	0.000
387	A	586	ARG	1	0.872	0.934	35.806	0.076	0.076	0.000	0.000	0.000	0.000
388	A	587	PRO	0	0.006	-0.007	39.575	0.000	0.000	0.000	0.000	0.000	0.000
389	A	588	GLY	0	0.027	0.021	42.349	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	589	ASP	-1	-0.734	-0.806	37.788	-0.071	-0.071	0.000	0.000	0.000	0.000
391	A	590	THR	0	-0.030	-0.010	36.973	0.004	0.004	0.000	0.000	0.000	0.000
392	A	591	VAL	0	-0.003	-0.008	32.582	-0.007	-0.007	0.000	0.000	0.000	0.000
393	A	592	VAL	0	-0.046	-0.020	30.702	0.004	0.004	0.000	0.000	0.000	0.000
394	A	593	GLN	0	0.042	0.041	26.931	-0.009	-0.009	0.000	0.000	0.000	0.000
395	A	594	THR	0	-0.070	-0.045	24.815	0.001	0.001	0.000	0.000	0.000	0.000
396	A	595	LYS	1	0.903	0.935	19.550	0.124	0.124	0.000	0.000	0.000	0.000
397	A	596	ASN	0	0.024	0.013	24.341	-0.005	-0.005	0.000	0.000	0.000	0.000
398	A	597	ASP	-1	-0.797	-0.870	24.763	-0.014	-0.014	0.000	0.000	0.000	0.000
399	A	598	TYR	0	0.013	-0.012	22.593	0.004	0.004	0.000	0.000	0.000	0.000
400	A	599	ASN	0	-0.065	-0.026	25.668	0.017	0.017	0.000	0.000	0.000	0.000
401	A	600	ASN	0	-0.009	-0.028	29.260	0.006	0.006	0.000	0.000	0.000	0.000
402	A	601	GLU	-1	-0.944	-0.953	30.760	0.018	0.018	0.000	0.000	0.000	0.000
403	A	602	ILE	0	-0.033	0.008	30.536	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	603	PHE	0	0.011	-0.012	28.265	-0.002	-0.002	0.000	0.000	0.000	0.000
405	A	604	ASN	0	-0.039	-0.012	24.424	-0.010	-0.010	0.000	0.000	0.000	0.000
406	A	605	GLY	0	0.031	0.023	28.105	0.002	0.002	0.000	0.000	0.000	0.000
407	A	606	THR	0	-0.104	-0.066	30.474	0.005	0.005	0.000	0.000	0.000	0.000
408	A	607	LEU	0	-0.019	-0.023	33.280	-0.006	-0.006	0.000	0.000	0.000	0.000
409	A	608	GLY	0	0.047	0.017	35.870	0.006	0.006	0.000	0.000	0.000	0.000
410	A	609	MET	0	-0.030	-0.015	37.286	-0.005	-0.005	0.000	0.000	0.000	0.000
411	A	610	VAL	0	0.009	0.013	36.904	0.003	0.003	0.000	0.000	0.000	0.000
412	A	611	LEU	0	0.037	0.016	39.580	0.000	0.000	0.000	0.000	0.000	0.000
413	A	612	LYS	1	0.860	0.920	40.919	0.035	0.035	0.000	0.000	0.000	0.000
414	A	613	ALA	0	-0.004	0.007	37.805	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	614	GLU	-1	-0.861	-0.922	38.809	-0.033	-0.033	0.000	0.000	0.000	0.000
416	A	615	GLY	0	0.012	0.014	37.900	0.003	0.003	0.000	0.000	0.000	0.000
417	A	616	ALA	0	-0.039	-0.028	32.346	-0.005	-0.005	0.000	0.000	0.000	0.000
418	A	617	ARG	1	0.865	0.922	33.027	0.019	0.019	0.000	0.000	0.000	0.000
419	A	618	LEU	0	0.004	0.004	33.535	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	619	THR	0	0.001	0.006	35.630	0.004	0.004	0.000	0.000	0.000	0.000
421	A	620	VAL	0	-0.023	-0.013	34.855	-0.003	-0.003	0.000	0.000	0.000	0.000
422	A	621	ASP	-1	-0.821	-0.903	37.821	-0.019	-0.019	0.000	0.000	0.000	0.000
423	A	622	PHE	0	-0.023	-0.023	32.703	-0.005	-0.005	0.000	0.000	0.000	0.000
424	A	623	ASP	-1	-0.982	-0.986	37.884	-0.016	-0.016	0.000	0.000	0.000	0.000
425	A	624	GLY	0	0.013	0.014	40.591	0.003	0.003	0.000	0.000	0.000	0.000
426	A	625	ASN	0	-0.054	-0.027	35.451	0.003	0.003	0.000	0.000	0.000	0.000
427	A	626	VAL	0	-0.032	-0.019	38.256	-0.004	-0.004	0.000	0.000	0.000	0.000
428	A	627	VAL	0	0.018	0.009	33.908	0.003	0.003	0.000	0.000	0.000	0.000
429	A	628	GLU	-1	-0.880	-0.943	35.991	-0.021	-0.021	0.000	0.000	0.000	0.000
430	A	629	LEU	0	-0.024	-0.006	30.876	0.002	0.002	0.000	0.000	0.000	0.000
431	A	630	THR	0	-0.054	-0.059	30.231	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	631	GLY	0	0.043	0.021	27.087	0.001	0.001	0.000	0.000	0.000	0.000
433	A	632	ALA	0	0.032	0.005	22.277	-0.011	-0.011	0.000	0.000	0.000	0.000
434	A	633	GLU	-1	-0.845	-0.920	24.245	-0.047	-0.047	0.000	0.000	0.000	0.000
435	A	634	LEU	0	0.032	0.031	26.336	0.000	0.000	0.000	0.000	0.000	0.000
436	A	635	PHE	0	-0.061	-0.042	22.473	-0.009	-0.009	0.000	0.000	0.000	0.000
437	A	636	ASN	0	-0.025	-0.003	22.615	-0.034	-0.034	0.000	0.000	0.000	0.000
438	A	637	LEU	0	0.074	0.045	25.411	0.009	0.009	0.000	0.000	0.000	0.000
439	A	638	GLN	0	0.002	-0.018	27.724	-0.026	-0.026	0.000	0.000	0.000	0.000
440	A	639	LEU	0	0.054	0.024	29.848	0.009	0.009	0.000	0.000	0.000	0.000
441	A	640	GLY	0	-0.030	-0.027	32.675	-0.006	-0.006	0.000	0.000	0.000	0.000
442	A	641	TYR	0	-0.021	-0.030	34.971	0.005	0.005	0.000	0.000	0.000	0.000
443	A	642	ALA	0	-0.044	-0.017	34.410	0.002	0.002	0.000	0.000	0.000	0.000
444	A	643	LEU	0	0.003	0.007	32.816	-0.005	-0.005	0.000	0.000	0.000	0.000
445	A	644	THR	0	0.006	-0.015	28.047	0.001	0.001	0.000	0.000	0.000	0.000
446	A	645	VAL	0	0.021	0.004	31.233	0.007	0.007	0.000	0.000	0.000	0.000
447	A	646	HIS	0	0.046	0.016	27.289	0.010	0.010	0.000	0.000	0.000	0.000
448	A	647	ARG	1	0.849	0.925	26.568	0.130	0.130	0.000	0.000	0.000	0.000
449	A	648	ALA	0	0.006	0.019	30.668	0.007	0.007	0.000	0.000	0.000	0.000
450	A	649	GLN	0	-0.010	-0.019	29.156	0.010	0.010	0.000	0.000	0.000	0.000
451	A	650	GLY	0	0.042	0.024	34.124	0.002	0.002	0.000	0.000	0.000	0.000
452	A	651	SER	0	-0.082	-0.026	36.372	0.006	0.006	0.000	0.000	0.000	0.000
453	A	652	GLU	-1	-0.842	-0.908	38.608	-0.036	-0.036	0.000	0.000	0.000	0.000
454	A	653	TRP	0	-0.018	-0.024	37.055	0.002	0.002	0.000	0.000	0.000	0.000
455	A	654	GLY	0	0.049	0.034	44.193	0.000	0.000	0.000	0.000	0.000	0.000
456	A	655	THR	0	-0.067	-0.035	46.486	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	656	VAL	0	0.040	0.019	40.308	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	657	LEU	0	0.002	0.006	41.214	0.001	0.001	0.000	0.000	0.000	0.000
459	A	658	GLY	0	0.015	0.003	38.458	-0.004	-0.004	0.000	0.000	0.000	0.000
460	A	659	VAL	0	-0.049	-0.022	35.859	0.001	0.001	0.000	0.000	0.000	0.000
461	A	660	LEU	0	-0.008	-0.009	34.564	-0.004	-0.004	0.000	0.000	0.000	0.000
462	A	661	HIS	0	0.106	0.036	34.893	-0.001	-0.001	0.000	0.000	0.000	0.000
463	A	662	GLU	-1	-0.714	-0.827	33.841	-0.110	-0.110	0.000	0.000	0.000	0.000
464	A	663	ALA	0	-0.003	0.002	31.570	-0.009	-0.009	0.000	0.000	0.000	0.000
465	A	664	HIS	0	-0.032	-0.054	29.521	-0.007	-0.007	0.000	0.000	0.000	0.000
466	A	665	MET	0	0.039	0.038	28.992	0.000	0.000	0.000	0.000	0.000	0.000
467	A	666	PRO	0	-0.013	-0.015	24.949	0.008	0.008	0.000	0.000	0.000	0.000
468	A	667	MET	0	-0.033	-0.018	26.214	0.000	0.000	0.000	0.000	0.000	0.000
469	A	668	LEU	0	-0.034	-0.005	28.518	0.011	0.011	0.000	0.000	0.000	0.000
470	A	669	SER	0	0.006	0.000	30.445	0.003	0.003	0.000	0.000	0.000	0.000
471	A	670	ARG	1	0.933	0.956	32.503	0.066	0.066	0.000	0.000	0.000	0.000
472	A	671	ASN	0	0.004	-0.012	32.416	0.000	0.000	0.000	0.000	0.000	0.000
473	A	672	LEU	0	-0.011	0.014	30.376	0.004	0.004	0.000	0.000	0.000	0.000
474	A	673	VAL	0	0.025	0.005	33.215	0.003	0.003	0.000	0.000	0.000	0.000
475	A	674	TYR	0	-0.023	-0.019	36.646	0.004	0.004	0.000	0.000	0.000	0.000
476	A	675	THR	0	0.015	-0.014	33.982	0.003	0.003	0.000	0.000	0.000	0.000
477	A	676	ALA	0	-0.029	-0.015	35.902	0.003	0.003	0.000	0.000	0.000	0.000
478	A	677	LEU	0	0.000	0.010	37.417	0.003	0.003	0.000	0.000	0.000	0.000
479	A	678	THR	0	-0.012	-0.010	39.573	0.004	0.004	0.000	0.000	0.000	0.000
480	A	679	ARG	1	0.817	0.908	36.499	0.056	0.056	0.000	0.000	0.000	0.000
481	A	680	ALA	0	-0.032	-0.012	40.603	0.002	0.002	0.000	0.000	0.000	0.000
482	A	681	ARG	1	0.920	0.978	44.064	0.036	0.036	0.000	0.000	0.000	0.000
483	A	682	ASP	-1	-0.928	-0.970	47.339	-0.033	-0.033	0.000	0.000	0.000	0.000
484	A	683	ARG	1	0.863	0.911	48.213	0.043	0.043	0.000	0.000	0.000	0.000
485	A	684	PHE	0	0.032	0.016	39.870	-0.002	-0.002	0.000	0.000	0.000	0.000
486	A	685	PHE	0	-0.007	-0.001	44.756	0.002	0.002	0.000	0.000	0.000	0.000
487	A	686	SER	0	-0.013	-0.015	40.560	-0.004	-0.004	0.000	0.000	0.000	0.000
488	A	687	ALA	0	0.005	-0.008	40.763	0.003	0.003	0.000	0.000	0.000	0.000
489	A	688	GLY	0	0.015	-0.001	39.254	-0.005	-0.005	0.000	0.000	0.000	0.000
490	A	689	SER	0	0.031	-0.006	38.874	0.001	0.001	0.000	0.000	0.000	0.000
491	A	690	ALA	0	0.002	-0.017	40.665	-0.001	-0.001	0.000	0.000	0.000	0.000
492	A	691	SER	0	-0.018	-0.024	39.857	0.002	0.002	0.000	0.000	0.000	0.000
493	A	692	ALA	0	0.007	0.029	36.454	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	693	TRP	0	0.018	-0.020	37.189	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	694	GLN	0	-0.013	-0.001	39.437	-0.001	-0.001	0.000	0.000	0.000	0.000
496	A	695	ILE	0	-0.010	-0.004	34.362	0.001	0.001	0.000	0.000	0.000	0.000
497	A	696	ALA	0	-0.039	-0.014	34.964	-0.002	-0.002	0.000	0.000	0.000	0.000
498	A	697	ALA	0	-0.008	-0.001	36.018	0.001	0.001	0.000	0.000	0.000	0.000
499	A	698	ALA	0	0.043	0.028	38.024	0.004	0.004	0.000	0.000	0.000	0.000
500	A	699	ARG	1	0.861	0.946	28.871	0.129	0.129	0.000	0.000	0.000	0.000
501	A	700	GLN	0	-0.010	-0.007	33.988	0.001	0.001	0.000	0.000	0.000	0.000
502	A	701	ARG	1	0.930	0.966	29.003	0.067	0.067	0.000	0.000	0.000	0.000
503	A	702	GLU	-1	-0.911	-0.958	25.447	-0.118	-0.118	0.000	0.000	0.000	0.000
504	A	703	ALA	0	-0.027	-0.010	28.048	0.005	0.005	0.000	0.000	0.000	0.000
505	A	704	ARG	1	0.835	0.913	24.223	0.093	0.093	0.000	0.000	0.000	0.000
506	A	705	ASN	0	-0.016	-0.017	21.547	0.013	0.013	0.000	0.000	0.000	0.000
507	A	706	THR	0	-0.002	-0.018	23.743	0.001	0.001	0.000	0.000	0.000	0.000
508	A	707	ALA	0	0.045	0.016	26.087	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	708	LEU	0	-0.014	0.013	27.977	0.007	0.007	0.000	0.000	0.000	0.000
510	A	709	LEU	0	0.010	0.004	29.586	0.005	0.005	0.000	0.000	0.000	0.000
511	A	710	GLU	-1	-0.838	-0.924	30.917	0.002	0.002	0.000	0.000	0.000	0.000
512	A	711	ARG	1	0.768	0.858	24.654	-0.042	-0.042	0.000	0.000	0.000	0.000
513	A	712	ILE	0	-0.034	-0.013	31.619	0.005	0.005	0.000	0.000	0.000	0.000
514	A	713	ARG	1	0.922	0.950	34.535	0.003	0.003	0.000	0.000	0.000	0.000
515	A	714	ALA	0	-0.003	0.003	33.716	0.000	0.000	0.000	0.000	0.000	0.000
516	A	715	HIS	0	-0.039	-0.024	31.480	0.002	0.002	0.000	0.000	0.000	0.000
517	A	716	LEU	0	-0.054	-0.024	36.463	0.002	0.002	0.000	0.000	0.000	0.000
518	A	717	GLU	-1	-0.941	-0.947	39.776	0.016	0.016	0.000	0.000	0.000	0.000
519	A	718	HIS	0	-0.010	-0.008	39.693	0.002	0.002	0.000	0.000	0.000	0.000
520	A	719	HIS	0	-0.063	-0.033	36.282	0.009	0.009	0.000	0.000	0.000	0.000
521	A	720	HIS	0	-0.013	0.011	41.324	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:193:PHE)