FMO DATABASE

FMODB ID: NN46Q

Calculation Name: 2QSF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2QSF

Chain ID: A

ChEMBL ID:

UniProt ID: P32628

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	495
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9571284.202499
FMO2-HF: Nuclear repulsion	9366144.500622
FMO2-HF: Total energy	-205139.701877
FMO2-MP2: Total energy	-205730.857264

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:126:ARG)

Summations of interaction energy for fragment #1(A:126:ARG)

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.
388.246	390.739	-0.035	-1.33	-1.129	0

Interaction energy analysis for fragmet #1(A:126:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.005 / q_NPA : 0.991

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].
3	A	128	SER	0	0.037	0.027	3.811	1.707	4.117	-0.034	-1.328	-1.049
4	A	129	ARG	1	1.026	0.995	6.504	19.494	19.494	0.000	0.000	0.000
5	A	130	ASN	0	0.012	0.021	8.573	0.712	0.712	0.000	0.000	0.000
6	A	131	VAL	0	-0.079	-0.023	7.513	1.391	1.391	0.000	0.000	0.000
7	A	132	CYS	0	-0.020	-0.010	10.725	-0.190	-0.190	0.000	0.000	0.000
8	A	133	SER	0	0.063	0.010	8.748	-2.188	-2.188	0.000	0.000	0.000
9	A	134	ASN	0	0.071	0.019	4.568	3.560	3.643	-0.001	-0.002	-0.080
10	A	135	GLU	-1	-0.786	-0.868	8.104	-25.352	-25.352	0.000	0.000	0.000
11	A	136	GLU	-1	-0.702	-0.802	11.437	-16.317	-16.317	0.000	0.000	0.000
12	A	137	ARG	1	0.907	0.940	7.859	33.172	33.172	0.000	0.000	0.000
13	A	138	LYS	1	0.844	0.911	8.134	31.242	31.242	0.000	0.000	0.000
14	A	139	ARG	1	0.920	0.931	13.488	17.498	17.498	0.000	0.000	0.000
15	A	140	ARG	1	0.815	0.885	15.352	19.261	19.261	0.000	0.000	0.000
16	A	141	LYS	1	0.843	0.926	14.885	20.049	20.049	0.000	0.000	0.000
17	A	142	TYR	0	0.064	0.023	17.580	0.757	0.757	0.000	0.000	0.000
18	A	143	PHE	0	0.050	0.026	19.711	0.771	0.771	0.000	0.000	0.000
19	A	144	HIS	0	-0.038	-0.004	20.156	0.831	0.831	0.000	0.000	0.000
20	A	145	MET	0	-0.026	-0.011	20.570	0.218	0.218	0.000	0.000	0.000
21	A	146	LEU	0	0.013	0.009	23.557	0.591	0.591	0.000	0.000	0.000
22	A	147	TYR	0	0.058	0.019	25.343	0.525	0.525	0.000	0.000	0.000
23	A	148	LEU	0	-0.025	-0.015	24.475	0.489	0.489	0.000	0.000	0.000
24	A	149	VAL	0	0.031	0.016	27.475	0.412	0.412	0.000	0.000	0.000
25	A	150	CYS	0	0.017	0.011	29.649	0.460	0.460	0.000	0.000	0.000
26	A	151	LEU	0	-0.006	0.004	29.024	0.406	0.406	0.000	0.000	0.000
27	A	152	MET	0	0.010	0.006	30.413	0.176	0.176	0.000	0.000	0.000
28	A	153	VAL	0	0.046	0.033	33.263	0.326	0.326	0.000	0.000	0.000
29	A	154	HIS	0	-0.041	-0.018	35.209	0.478	0.478	0.000	0.000	0.000
30	A	155	GLY	0	0.009	-0.011	36.094	0.279	0.279	0.000	0.000	0.000
31	A	156	PHE	0	-0.018	0.004	37.609	0.199	0.199	0.000	0.000	0.000
32	A	157	ILE	0	0.059	0.023	39.371	0.247	0.247	0.000	0.000	0.000
33	A	158	ARG	1	0.832	0.924	40.843	7.773	7.773	0.000	0.000	0.000
34	A	159	ASN	0	0.043	0.012	41.725	0.283	0.283	0.000	0.000	0.000
35	A	160	GLU	-1	-0.873	-0.939	43.461	-7.096	-7.096	0.000	0.000	0.000
36	A	161	TRP	0	-0.090	-0.055	44.735	0.252	0.252	0.000	0.000	0.000
37	A	162	ILE	0	-0.011	-0.004	44.321	0.191	0.191	0.000	0.000	0.000
38	A	163	ASN	0	-0.016	0.009	48.002	0.137	0.137	0.000	0.000	0.000
39	A	164	SER	0	-0.056	-0.022	50.206	0.181	0.181	0.000	0.000	0.000
40	A	165	LYS	1	1.029	1.008	52.575	5.835	5.835	0.000	0.000	0.000
41	A	166	ARG	1	0.901	0.953	55.593	5.811	5.811	0.000	0.000	0.000
42	A	167	LEU	0	-0.003	-0.020	51.377	0.081	0.081	0.000	0.000	0.000
43	A	168	SER	0	0.069	0.039	54.952	0.093	0.093	0.000	0.000	0.000
44	A	169	ARG	1	0.988	1.006	56.236	5.356	5.356	0.000	0.000	0.000
45	A	170	LYS	1	0.942	0.971	58.063	5.404	5.404	0.000	0.000	0.000
46	A	171	LEU	0	-0.001	-0.010	53.059	0.043	0.043	0.000	0.000	0.000
47	A	172	SER	0	0.003	-0.021	57.483	-0.005	-0.005	0.000	0.000	0.000
48	A	173	ASN	0	-0.029	-0.011	59.615	0.100	0.100	0.000	0.000	0.000
49	A	174	LEU	0	-0.033	-0.001	57.050	0.040	0.040	0.000	0.000	0.000
50	A	175	VAL	0	-0.032	-0.021	57.292	-0.025	-0.025	0.000	0.000	0.000
51	A	176	PRO	0	0.000	0.003	60.454	0.052	0.052	0.000	0.000	0.000
52	A	177	GLU	-1	-0.808	-0.911	62.810	-5.006	-5.006	0.000	0.000	0.000
53	A	178	LYS	1	1.002	1.003	64.474	4.712	4.712	0.000	0.000	0.000
54	A	179	VAL	0	-0.033	-0.028	58.508	-0.052	-0.052	0.000	0.000	0.000
55	A	180	PHE	0	0.065	0.022	59.470	-0.148	-0.148	0.000	0.000	0.000
56	A	181	GLU	-1	-0.852	-0.919	60.102	-4.937	-4.937	0.000	0.000	0.000
57	A	182	LEU	0	-0.045	-0.003	58.848	-0.060	-0.060	0.000	0.000	0.000
58	A	183	LEU	0	-0.059	-0.036	54.254	-0.113	-0.113	0.000	0.000	0.000
59	A	184	HIS	1	0.671	0.839	56.206	5.413	5.413	0.000	0.000	0.000
60	A	185	PRO	0	0.019	0.020	57.166	0.089	0.089	0.000	0.000	0.000
61	A	186	GLN	0	0.088	0.047	60.082	-0.092	-0.092	0.000	0.000	0.000
62	A	187	LYS	1	0.774	0.856	58.530	5.239	5.239	0.000	0.000	0.000
63	A	188	ASP	-1	-0.767	-0.850	60.640	-5.013	-5.013	0.000	0.000	0.000
64	A	189	GLU	-1	-0.817	-0.910	61.298	-5.197	-5.197	0.000	0.000	0.000
65	A	190	GLU	-1	-0.904	-0.927	62.439	-4.941	-4.941	0.000	0.000	0.000
66	A	191	LEU	0	0.036	0.005	57.656	-0.089	-0.089	0.000	0.000	0.000
67	A	192	PRO	0	0.044	0.022	55.744	-0.039	-0.039	0.000	0.000	0.000
68	A	193	LEU	0	0.016	0.007	52.840	-0.062	-0.062	0.000	0.000	0.000
69	A	194	ARG	1	0.895	0.913	56.013	5.030	5.030	0.000	0.000	0.000
70	A	195	SER	0	-0.031	-0.007	57.381	0.066	0.066	0.000	0.000	0.000
71	A	196	THR	0	-0.053	-0.055	51.496	-0.011	-0.011	0.000	0.000	0.000
72	A	197	ARG	1	0.873	0.916	54.188	5.448	5.448	0.000	0.000	0.000
73	A	198	LYS	1	0.982	0.995	55.945	5.101	5.101	0.000	0.000	0.000
74	A	199	LEU	0	0.015	0.019	51.869	-0.015	-0.015	0.000	0.000	0.000
75	A	200	LEU	0	-0.043	-0.029	49.539	-0.062	-0.062	0.000	0.000	0.000
76	A	201	ASP	-1	-0.822	-0.889	53.211	-5.501	-5.501	0.000	0.000	0.000
77	A	202	GLY	0	0.008	0.005	56.327	0.041	0.041	0.000	0.000	0.000
78	A	203	LEU	0	-0.020	-0.016	49.554	-0.026	-0.026	0.000	0.000	0.000
79	A	204	LYS	1	0.966	0.985	52.797	5.630	5.630	0.000	0.000	0.000
80	A	205	LYS	1	0.875	0.927	53.723	5.365	5.365	0.000	0.000	0.000
81	A	206	CYS	0	-0.035	-0.020	53.499	0.037	0.037	0.000	0.000	0.000
82	A	207	MET	0	-0.033	-0.009	49.601	-0.080	-0.080	0.000	0.000	0.000
83	A	208	GLU	-1	-0.852	-0.915	52.468	-5.503	-5.503	0.000	0.000	0.000
84	A	209	LEU	0	-0.037	-0.022	55.370	0.020	0.020	0.000	0.000	0.000
85	A	210	TRP	0	0.039	0.015	49.541	0.089	0.089	0.000	0.000	0.000
86	A	211	GLN	0	-0.003	0.005	50.830	-0.122	-0.122	0.000	0.000	0.000
87	A	212	LYS	1	0.947	0.990	53.755	5.388	5.388	0.000	0.000	0.000
88	A	213	HIS	0	-0.008	0.001	54.021	0.133	0.133	0.000	0.000	0.000
89	A	214	TRP	0	-0.039	-0.005	48.857	0.019	0.019	0.000	0.000	0.000
90	A	215	LYS	1	0.872	0.946	53.732	5.419	5.419	0.000	0.000	0.000
91	A	216	ILE	0	0.026	0.015	51.668	-0.029	-0.029	0.000	0.000	0.000
92	A	217	THR	0	0.042	0.009	47.104	-0.092	-0.092	0.000	0.000	0.000
93	A	218	LYS	1	0.849	0.923	45.614	6.912	6.912	0.000	0.000	0.000
94	A	219	LYS	1	1.006	0.995	43.022	6.922	6.922	0.000	0.000	0.000
95	A	220	TYR	0	-0.046	-0.062	39.092	0.056	0.056	0.000	0.000	0.000
96	A	221	ASP	-1	-0.839	-0.898	40.954	-7.320	-7.320	0.000	0.000	0.000
97	A	222	ASN	0	-0.034	-0.034	36.424	-0.126	-0.126	0.000	0.000	0.000
98	A	223	GLU	-1	-0.678	-0.806	32.584	-9.215	-9.215	0.000	0.000	0.000
99	A	224	GLY	0	0.029	0.026	34.759	-0.083	-0.083	0.000	0.000	0.000
100	A	225	LEU	0	-0.033	-0.024	33.667	-0.169	-0.169	0.000	0.000	0.000
101	A	226	TYR	0	-0.042	-0.045	31.710	-0.195	-0.195	0.000	0.000	0.000
102	A	227	MET	0	-0.095	-0.028	23.956	-0.360	-0.360	0.000	0.000	0.000
103	A	228	ARG	1	0.809	0.878	27.273	10.308	10.308	0.000	0.000	0.000
104	A	229	THR	0	0.003	-0.006	23.724	-0.458	-0.458	0.000	0.000	0.000
105	A	230	TRP	0	-0.003	-0.042	18.771	0.253	0.253	0.000	0.000	0.000
106	A	231	LYS	1	0.871	0.944	22.316	13.195	13.195	0.000	0.000	0.000
107	A	232	GLU	-1	-0.720	-0.851	24.247	-10.315	-10.315	0.000	0.000	0.000
108	A	233	ILE	0	-0.056	-0.036	24.571	0.291	0.291	0.000	0.000	0.000
109	A	234	GLU	-1	-0.853	-0.889	22.022	-13.298	-13.298	0.000	0.000	0.000
110	A	235	MET	0	0.051	0.019	25.135	0.118	0.118	0.000	0.000	0.000
111	A	236	SER	0	-0.113	-0.049	28.369	0.490	0.490	0.000	0.000	0.000
112	A	237	ALA	0	0.023	0.021	29.340	0.337	0.337	0.000	0.000	0.000
113	A	238	ASN	0	0.019	-0.003	29.449	0.251	0.251	0.000	0.000	0.000
114	A	239	ASN	0	-0.030	-0.008	32.221	0.094	0.094	0.000	0.000	0.000
115	A	240	LYS	1	0.938	0.963	34.247	8.866	8.866	0.000	0.000	0.000
116	A	241	ARG	1	0.835	0.911	34.028	9.198	9.198	0.000	0.000	0.000
117	A	242	LYS	1	0.988	0.997	38.204	7.057	7.057	0.000	0.000	0.000
118	A	243	PHE	0	0.032	0.005	35.817	-0.012	-0.012	0.000	0.000	0.000
119	A	244	LYS	1	0.972	0.993	41.802	6.567	6.567	0.000	0.000	0.000
120	A	245	THR	0	0.031	0.009	44.289	-0.086	-0.086	0.000	0.000	0.000
121	A	246	LEU	0	-0.023	0.000	44.413	0.172	0.172	0.000	0.000	0.000
122	A	247	LYS	1	0.922	0.938	45.163	6.225	6.225	0.000	0.000	0.000
123	A	248	ARG	1	1.027	1.011	47.645	6.559	6.559	0.000	0.000	0.000
124	A	249	SER	0	0.021	-0.010	48.892	0.030	0.030	0.000	0.000	0.000
125	A	250	ASP	-1	-0.824	-0.900	49.349	-6.255	-6.255	0.000	0.000	0.000
126	A	251	PHE	0	0.053	0.039	46.095	0.049	0.049	0.000	0.000	0.000
127	A	252	LEU	0	-0.008	-0.010	49.218	0.085	0.085	0.000	0.000	0.000
128	A	253	ARG	1	0.933	0.972	52.389	5.827	5.827	0.000	0.000	0.000
129	A	254	ALA	0	0.037	0.028	50.127	0.102	0.102	0.000	0.000	0.000
130	A	255	VAL	0	0.052	0.034	49.414	0.053	0.053	0.000	0.000	0.000
131	A	256	SER	0	-0.083	-0.041	52.046	0.092	0.092	0.000	0.000	0.000
132	A	257	LYS	1	0.888	0.947	55.226	5.639	5.639	0.000	0.000	0.000
133	A	258	GLY	0	0.039	0.048	53.262	0.063	0.063	0.000	0.000	0.000
134	A	259	HIS	0	-0.043	-0.043	52.083	0.108	0.108	0.000	0.000	0.000
135	A	260	GLY	0	0.027	0.002	48.172	-0.045	-0.045	0.000	0.000	0.000
136	A	261	ASP	-1	-0.831	-0.904	42.882	-7.337	-7.337	0.000	0.000	0.000
137	A	262	PRO	0	0.039	-0.003	41.985	0.096	0.096	0.000	0.000	0.000
138	A	263	ASP	-1	-0.839	-0.900	38.714	-8.127	-8.127	0.000	0.000	0.000
139	A	264	ILE	0	-0.069	-0.040	42.022	0.081	0.081	0.000	0.000	0.000
140	A	265	SER	0	0.030	0.021	45.185	0.124	0.124	0.000	0.000	0.000
141	A	266	VAL	0	0.014	0.006	42.258	0.127	0.127	0.000	0.000	0.000
142	A	267	GLN	0	0.024	0.022	40.897	0.193	0.193	0.000	0.000	0.000
143	A	268	GLY	0	0.012	-0.001	45.311	0.085	0.085	0.000	0.000	0.000
144	A	269	PHE	0	0.027	0.018	47.654	0.103	0.103	0.000	0.000	0.000
145	A	270	VAL	0	-0.014	-0.024	44.482	0.091	0.091	0.000	0.000	0.000
146	A	271	ALA	0	-0.001	0.002	47.983	0.080	0.080	0.000	0.000	0.000
147	A	272	MET	0	0.019	0.015	50.438	0.090	0.090	0.000	0.000	0.000
148	A	273	LEU	0	0.025	0.011	49.190	0.098	0.098	0.000	0.000	0.000
149	A	274	ARG	1	0.757	0.859	44.399	7.013	7.013	0.000	0.000	0.000
150	A	275	ALA	0	-0.068	-0.022	52.163	0.066	0.066	0.000	0.000	0.000
151	A	276	CYS	0	-0.026	0.015	55.202	0.131	0.131	0.000	0.000	0.000
152	A	277	ASN	0	0.013	-0.002	54.791	-0.076	-0.076	0.000	0.000	0.000
153	A	278	VAL	0	0.033	0.027	50.848	0.000	0.000	0.000	0.000	0.000
154	A	279	ASN	0	-0.019	-0.022	47.124	-0.059	-0.059	0.000	0.000	0.000
155	A	280	ALA	0	0.039	0.015	47.104	-0.076	-0.076	0.000	0.000	0.000
156	A	281	ARG	1	0.776	0.849	40.031	7.793	7.793	0.000	0.000	0.000
157	A	282	LEU	0	-0.003	0.007	40.308	0.097	0.097	0.000	0.000	0.000
158	A	283	ILE	0	-0.056	-0.019	36.674	-0.159	-0.159	0.000	0.000	0.000
159	A	284	MET	0	0.032	0.018	33.421	0.170	0.170	0.000	0.000	0.000
160	A	285	SER	0	-0.027	-0.010	31.432	-0.349	-0.349	0.000	0.000	0.000
161	A	286	CYS	0	-0.006	-0.005	29.470	0.045	0.045	0.000	0.000	0.000
162	A	287	GLN	0	0.020	0.008	27.562	-0.684	-0.684	0.000	0.000	0.000
163	A	288	PRO	0	0.026	0.032	24.215	0.066	0.066	0.000	0.000	0.000
164	A	289	PRO	0	0.092	0.055	22.191	-0.069	-0.069	0.000	0.000	0.000
165	A	290	ASP	-1	-0.778	-0.903	18.791	-16.223	-16.223	0.000	0.000	0.000
166	A	291	PHE	0	0.017	0.011	15.117	-0.848	-0.848	0.000	0.000	0.000
167	A	292	THR	0	-0.149	-0.076	14.286	-1.361	-1.361	0.000	0.000	0.000
168	A	293	ASN	0	0.011	0.013	14.200	-1.437	-1.437	0.000	0.000	0.000
169	A	294	MET	0	0.033	0.007	9.942	0.001	0.001	0.000	0.000	0.000
170	A	295	LYS	1	0.947	0.984	13.128	14.411	14.411	0.000	0.000	0.000
171	A	296	ILE	0	-0.002	0.006	15.100	0.425	0.425	0.000	0.000	0.000
172	A	297	ASP	-1	-0.797	-0.882	16.691	-12.702	-12.702	0.000	0.000	0.000
173	A	298	THR	0	-0.071	-0.027	19.557	-0.080	-0.080	0.000	0.000	0.000
174	A	299	SER	0	0.020	-0.031	21.732	0.445	0.445	0.000	0.000	0.000
175	A	300	LEU	0	-0.100	-0.105	25.310	-0.147	-0.147	0.000	0.000	0.000
176	A	301	ASN	0	0.079	0.092	25.202	0.259	0.259	0.000	0.000	0.000
177	A	302	GLY	0	-0.007	0.009	28.240	0.246	0.246	0.000	0.000	0.000
178	A	303	ASN	0	-0.122	-0.070	29.123	0.267	0.267	0.000	0.000	0.000
179	A	304	ASN	0	0.030	0.014	30.862	0.042	0.042	0.000	0.000	0.000
180	A	305	ALA	0	-0.003	0.013	32.412	0.283	0.283	0.000	0.000	0.000
181	A	306	TYR	0	0.034	0.001	35.516	-0.039	-0.039	0.000	0.000	0.000
182	A	307	LYS	1	0.971	0.967	37.801	7.196	7.196	0.000	0.000	0.000
183	A	308	ASP	-1	-0.813	-0.900	34.165	-8.445	-8.445	0.000	0.000	0.000
184	A	309	MET	0	-0.027	0.018	33.271	-0.188	-0.188	0.000	0.000	0.000
185	A	310	VAL	0	-0.028	-0.024	34.668	-0.051	-0.051	0.000	0.000	0.000
186	A	311	LYS	1	0.889	0.957	36.244	8.475	8.475	0.000	0.000	0.000
187	A	312	TYR	0	0.049	0.021	34.622	0.024	0.024	0.000	0.000	0.000
188	A	313	PRO	0	-0.015	0.025	36.126	-0.156	-0.156	0.000	0.000	0.000
189	A	314	ILE	0	0.029	0.027	32.666	-0.199	-0.199	0.000	0.000	0.000
190	A	315	PHE	0	0.000	-0.017	35.740	-0.106	-0.106	0.000	0.000	0.000
191	A	316	TRP	0	-0.018	-0.021	34.276	0.067	0.067	0.000	0.000	0.000
192	A	317	CYS	0	-0.035	0.003	41.068	0.053	0.053	0.000	0.000	0.000
193	A	318	GLU	-1	-0.723	-0.823	39.593	-8.019	-8.019	0.000	0.000	0.000
194	A	319	VAL	0	0.012	0.021	43.731	0.051	0.051	0.000	0.000	0.000
195	A	320	TRP	0	-0.019	0.007	44.963	-0.072	-0.072	0.000	0.000	0.000
196	A	321	ASP	-1	-0.722	-0.815	47.889	-5.999	-5.999	0.000	0.000	0.000
197	A	322	LYS	1	0.926	0.969	49.851	5.555	5.555	0.000	0.000	0.000
198	A	323	PHE	0	0.024	0.002	52.194	-0.004	-0.004	0.000	0.000	0.000
199	A	324	SER	0	-0.013	-0.024	49.415	-0.050	-0.050	0.000	0.000	0.000
200	A	325	LYS	1	0.833	0.924	47.843	5.999	5.999	0.000	0.000	0.000
201	A	326	LYS	1	0.924	0.959	42.985	6.953	6.953	0.000	0.000	0.000
202	A	327	TRP	0	-0.004	-0.008	42.202	0.164	0.164	0.000	0.000	0.000
203	A	328	ILE	0	-0.024	-0.016	43.588	-0.097	-0.097	0.000	0.000	0.000
204	A	329	THR	0	-0.011	-0.002	40.386	-0.021	-0.021	0.000	0.000	0.000
205	A	330	VAL	0	-0.016	-0.020	43.185	0.146	0.146	0.000	0.000	0.000
206	A	331	ASP	-1	-0.715	-0.862	41.999	-7.506	-7.506	0.000	0.000	0.000
207	A	332	PRO	0	-0.040	-0.023	44.294	0.070	0.070	0.000	0.000	0.000
208	A	333	VAL	0	-0.032	-0.017	44.679	0.120	0.120	0.000	0.000	0.000
209	A	334	ASN	0	-0.053	-0.040	39.747	0.155	0.155	0.000	0.000	0.000
210	A	335	LEU	0	0.014	-0.001	39.255	0.096	0.096	0.000	0.000	0.000
211	A	336	LYS	1	0.843	0.928	43.624	6.495	6.495	0.000	0.000	0.000
212	A	337	THR	0	0.000	-0.016	44.896	0.067	0.067	0.000	0.000	0.000
213	A	338	ILE	0	-0.014	-0.001	45.807	-0.102	-0.102	0.000	0.000	0.000
214	A	339	GLU	-1	-0.766	-0.855	40.233	-7.624	-7.624	0.000	0.000	0.000
215	A	340	GLN	0	0.026	0.004	44.098	-0.053	-0.053	0.000	0.000	0.000
216	A	341	VAL	0	0.008	0.011	37.814	0.010	0.010	0.000	0.000	0.000
217	A	342	ARG	1	0.935	0.986	40.718	7.043	7.043	0.000	0.000	0.000
218	A	343	LEU	0	0.106	0.029	36.950	-0.158	-0.158	0.000	0.000	0.000
219	A	344	HIS	0	0.029	0.024	35.457	-0.450	-0.450	0.000	0.000	0.000
220	A	345	SER	0	-0.035	-0.023	36.048	0.149	0.149	0.000	0.000	0.000
221	A	346	LYS	1	0.867	0.894	36.618	6.997	6.997	0.000	0.000	0.000
222	A	347	LEU	0	-0.002	-0.003	37.155	-0.022	-0.022	0.000	0.000	0.000
223	A	348	ALA	0	-0.063	-0.010	31.983	-0.169	-0.169	0.000	0.000	0.000
224	A	349	PRO	0	-0.015	-0.007	29.918	0.138	0.138	0.000	0.000	0.000
225	A	350	LYS	1	0.915	0.952	31.062	8.683	8.683	0.000	0.000	0.000
226	A	351	GLY	0	0.044	0.029	30.614	0.213	0.213	0.000	0.000	0.000
227	A	352	VAL	0	0.025	-0.002	26.251	-0.074	-0.074	0.000	0.000	0.000
228	A	353	ALA	0	0.083	0.052	28.368	-0.198	-0.198	0.000	0.000	0.000
229	A	354	CYS	0	-0.066	-0.020	30.978	0.073	0.073	0.000	0.000	0.000
230	A	355	CYS	0	-0.087	-0.036	27.004	0.015	0.015	0.000	0.000	0.000
231	A	356	GLU	-1	-0.773	-0.869	26.505	-11.127	-11.127	0.000	0.000	0.000
232	A	357	ARG	1	0.839	0.895	26.570	9.908	9.908	0.000	0.000	0.000
233	A	358	ASN	0	0.012	0.005	28.655	-0.062	-0.062	0.000	0.000	0.000
234	A	359	MET	0	0.069	0.079	21.040	-0.196	-0.196	0.000	0.000	0.000
235	A	360	LEU	0	0.004	0.009	26.448	-0.191	-0.191	0.000	0.000	0.000
236	A	361	ARG	1	0.816	0.885	22.340	12.286	12.286	0.000	0.000	0.000
237	A	362	TYR	0	0.032	-0.010	22.514	-0.299	-0.299	0.000	0.000	0.000
238	A	363	VAL	0	0.001	0.014	28.580	0.155	0.155	0.000	0.000	0.000
239	A	364	ILE	0	0.008	0.010	30.615	0.030	0.030	0.000	0.000	0.000
240	A	365	ALA	0	0.034	0.014	34.260	0.195	0.195	0.000	0.000	0.000
241	A	366	TYR	0	-0.008	-0.015	35.477	-0.056	-0.056	0.000	0.000	0.000
242	A	367	ASP	-1	-0.795	-0.898	40.548	-7.174	-7.174	0.000	0.000	0.000
243	A	368	ARG	1	0.898	0.924	44.065	6.252	6.252	0.000	0.000	0.000
244	A	369	LYS	1	0.908	0.958	46.569	6.422	6.422	0.000	0.000	0.000
245	A	370	TYR	0	0.048	0.035	43.503	0.010	0.010	0.000	0.000	0.000
246	A	371	GLY	0	0.027	0.040	41.297	-0.131	-0.131	0.000	0.000	0.000
247	A	372	CYS	0	-0.040	-0.030	36.027	-0.098	-0.098	0.000	0.000	0.000
248	A	373	ARG	1	0.827	0.884	35.603	8.164	8.164	0.000	0.000	0.000
249	A	374	ASP	-1	-0.769	-0.848	29.374	-10.605	-10.605	0.000	0.000	0.000
250	A	375	VAL	0	0.012	-0.005	32.884	0.047	0.047	0.000	0.000	0.000
251	A	376	THR	0	0.010	-0.024	27.945	0.049	0.049	0.000	0.000	0.000
252	A	377	ARG	1	0.754	0.868	29.894	9.980	9.980	0.000	0.000	0.000
253	A	378	ARG	1	0.795	0.900	31.976	8.087	8.087	0.000	0.000	0.000
254	A	379	TYR	0	-0.004	-0.039	33.045	0.207	0.207	0.000	0.000	0.000
255	A	380	ALA	0	-0.027	-0.011	28.328	-0.051	-0.051	0.000	0.000	0.000
256	A	381	GLN	0	0.012	-0.004	30.389	-0.098	-0.098	0.000	0.000	0.000
257	A	382	TRP	0	0.045	0.032	26.179	-0.128	-0.128	0.000	0.000	0.000
258	A	383	MET	0	-0.056	-0.022	25.609	-0.693	-0.693	0.000	0.000	0.000
259	A	384	ASN	0	-0.022	-0.051	24.684	-0.814	-0.814	0.000	0.000	0.000
260	A	385	SER	0	-0.004	0.007	22.153	-0.493	-0.493	0.000	0.000	0.000
261	A	386	LYS	1	0.813	0.906	21.194	12.230	12.230	0.000	0.000	0.000
262	A	387	VAL	0	-0.010	-0.012	21.311	-0.595	-0.595	0.000	0.000	0.000
263	A	388	ARG	1	0.974	0.995	18.780	14.203	14.203	0.000	0.000	0.000
264	A	389	LYS	1	0.948	0.978	15.482	16.814	16.814	0.000	0.000	0.000
265	A	390	ARG	1	0.852	0.879	17.114	12.665	12.665	0.000	0.000	0.000
266	A	391	ARG	1	0.794	0.885	19.551	11.801	11.801	0.000	0.000	0.000
267	A	392	ILE	0	-0.012	-0.026	18.314	-0.931	-0.931	0.000	0.000	0.000
268	A	393	THR	0	-0.003	-0.031	19.574	-0.448	-0.448	0.000	0.000	0.000
269	A	394	LYS	1	0.880	0.978	14.013	19.640	19.640	0.000	0.000	0.000
270	A	395	ASP	-1	-0.847	-0.920	15.425	-18.591	-18.591	0.000	0.000	0.000
271	A	396	ASP	-1	-0.780	-0.873	17.387	-13.649	-13.649	0.000	0.000	0.000
272	A	397	PHE	0	0.030	0.008	18.200	0.751	0.751	0.000	0.000	0.000
273	A	398	GLY	0	0.016	-0.001	19.239	0.665	0.665	0.000	0.000	0.000
274	A	399	GLU	-1	-0.799	-0.866	20.829	-11.423	-11.423	0.000	0.000	0.000
275	A	400	LYS	1	0.865	0.909	22.713	14.035	14.035	0.000	0.000	0.000
276	A	401	TRP	0	-0.034	-0.020	23.087	0.477	0.477	0.000	0.000	0.000
277	A	402	PHE	0	0.011	-0.007	24.610	0.550	0.550	0.000	0.000	0.000
278	A	403	ARG	1	0.874	0.928	26.446	11.319	11.319	0.000	0.000	0.000
279	A	404	LYS	1	0.975	1.000	26.306	12.138	12.138	0.000	0.000	0.000
280	A	405	VAL	0	0.020	0.015	28.036	0.385	0.385	0.000	0.000	0.000
281	A	406	ILE	0	-0.001	-0.002	30.304	0.332	0.332	0.000	0.000	0.000
282	A	407	THR	0	-0.043	-0.033	32.691	0.403	0.403	0.000	0.000	0.000
283	A	408	ALA	0	-0.007	0.000	33.879	0.292	0.292	0.000	0.000	0.000
284	A	409	LEU	0	-0.015	-0.004	33.978	0.183	0.183	0.000	0.000	0.000
285	A	410	HIS	0	-0.049	0.005	37.093	0.219	0.219	0.000	0.000	0.000
286	A	411	HIS	0	-0.016	-0.024	38.749	0.197	0.197	0.000	0.000	0.000
287	A	412	ARG	1	0.765	0.853	42.030	7.630	7.630	0.000	0.000	0.000
288	A	413	LYS	1	0.916	0.949	40.910	7.453	7.453	0.000	0.000	0.000
289	A	414	ARG	1	0.831	0.909	38.010	8.022	8.022	0.000	0.000	0.000
290	A	415	THR	0	-0.004	-0.003	43.243	0.191	0.191	0.000	0.000	0.000
291	A	416	LYS	1	1.024	0.996	44.775	6.719	6.719	0.000	0.000	0.000
292	A	417	ILE	0	-0.030	-0.015	44.434	-0.085	-0.085	0.000	0.000	0.000
293	A	418	ASP	-1	-0.779	-0.882	40.756	-7.668	-7.668	0.000	0.000	0.000
294	A	419	ASP	-1	-0.771	-0.863	40.710	-7.449	-7.449	0.000	0.000	0.000
295	A	420	TYR	0	0.028	0.002	42.085	-0.043	-0.043	0.000	0.000	0.000
296	A	421	GLU	-1	-0.762	-0.823	38.514	-8.097	-8.097	0.000	0.000	0.000
297	A	422	ASP	-1	-0.739	-0.841	37.398	-8.602	-8.602	0.000	0.000	0.000
298	A	423	GLN	0	0.016	0.014	37.708	-0.077	-0.077	0.000	0.000	0.000
299	A	424	TYR	0	-0.050	-0.045	37.950	-0.163	-0.163	0.000	0.000	0.000
300	A	425	PHE	0	-0.020	-0.036	34.348	-0.096	-0.096	0.000	0.000	0.000
301	A	426	PHE	0	0.042	0.031	34.594	-0.268	-0.268	0.000	0.000	0.000
302	A	427	GLN	0	0.066	0.025	35.345	-0.110	-0.110	0.000	0.000	0.000
303	A	428	ARG	1	0.796	0.917	33.665	8.728	8.728	0.000	0.000	0.000
304	A	429	ASP	-1	-0.770	-0.855	30.430	-10.494	-10.494	0.000	0.000	0.000
305	A	430	GLU	-1	-0.946	-0.959	31.452	-8.559	-8.559	0.000	0.000	0.000
306	A	431	SER	0	-0.040	-0.044	33.765	0.050	0.050	0.000	0.000	0.000
307	A	432	GLU	-1	-0.827	-0.881	26.928	-11.154	-11.154	0.000	0.000	0.000
308	A	433	GLY	0	0.068	0.034	30.797	0.009	0.009	0.000	0.000	0.000
309	A	434	ILE	0	-0.035	-0.028	26.021	-0.377	-0.377	0.000	0.000	0.000
310	A	435	PRO	0	-0.057	-0.027	23.286	0.131	0.131	0.000	0.000	0.000
311	A	436	ASP	-1	-0.872	-0.936	25.118	-11.357	-11.357	0.000	0.000	0.000
312	A	437	SER	0	-0.039	-0.058	20.215	-0.365	-0.365	0.000	0.000	0.000
313	A	438	VAL	0	0.049	0.016	16.442	-0.124	-0.124	0.000	0.000	0.000
314	A	439	GLN	0	0.004	-0.008	15.224	-0.427	-0.427	0.000	0.000	0.000
315	A	440	ASP	-1	-0.822	-0.862	16.597	-14.123	-14.123	0.000	0.000	0.000
316	A	441	LEU	0	0.012	0.003	19.335	0.272	0.272	0.000	0.000	0.000
317	A	442	LYS	1	0.797	0.888	13.482	17.398	17.398	0.000	0.000	0.000
318	A	443	ASN	0	-0.086	-0.047	13.732	-0.169	-0.169	0.000	0.000	0.000
319	A	444	HIS	0	0.076	0.068	17.194	-0.003	-0.003	0.000	0.000	0.000
320	A	445	PRO	0	-0.045	-0.039	20.657	-0.178	-0.178	0.000	0.000	0.000
321	A	446	TYR	0	-0.027	-0.043	23.286	0.140	0.140	0.000	0.000	0.000
322	A	447	TYR	0	0.022	0.011	24.041	0.328	0.328	0.000	0.000	0.000
323	A	448	VAL	0	-0.025	-0.017	19.948	-0.681	-0.681	0.000	0.000	0.000
324	A	449	LEU	0	0.025	0.024	18.708	0.568	0.568	0.000	0.000	0.000
325	A	450	GLU	-1	-0.790	-0.900	21.023	-11.645	-11.645	0.000	0.000	0.000
326	A	451	GLN	0	0.010	-0.009	18.287	0.213	0.213	0.000	0.000	0.000
327	A	452	ASP	-1	-0.860	-0.910	15.949	-17.714	-17.714	0.000	0.000	0.000
328	A	453	ILE	0	-0.039	0.008	18.016	-0.336	-0.336	0.000	0.000	0.000
329	A	454	LYS	1	0.943	0.971	14.763	18.012	18.012	0.000	0.000	0.000
330	A	455	GLN	0	0.051	0.012	19.600	0.160	0.160	0.000	0.000	0.000
331	A	456	THR	0	0.021	0.007	21.080	0.315	0.315	0.000	0.000	0.000
332	A	457	GLN	0	-0.042	-0.023	21.741	-0.001	-0.001	0.000	0.000	0.000
333	A	458	ILE	0	0.011	0.005	24.815	-0.065	-0.065	0.000	0.000	0.000
334	A	459	VAL	0	0.018	0.017	27.663	-0.063	-0.063	0.000	0.000	0.000
335	A	460	LYS	1	0.858	0.937	29.700	10.086	10.086	0.000	0.000	0.000
336	A	461	PRO	0	0.051	0.011	32.756	0.010	0.010	0.000	0.000	0.000
337	A	462	GLY	0	0.040	0.022	36.051	0.087	0.087	0.000	0.000	0.000
338	A	463	CYS	0	-0.059	-0.014	33.157	0.051	0.051	0.000	0.000	0.000
339	A	464	LYS	1	0.952	0.963	32.581	8.539	8.539	0.000	0.000	0.000
340	A	465	GLU	-1	-0.882	-0.922	29.848	-9.465	-9.465	0.000	0.000	0.000
341	A	466	CYS	0	-0.062	-0.046	29.328	0.269	0.269	0.000	0.000	0.000
342	A	467	GLY	0	0.034	0.018	29.969	0.264	0.264	0.000	0.000	0.000
343	A	468	TYR	0	-0.058	-0.047	28.170	-0.213	-0.213	0.000	0.000	0.000
344	A	469	LEU	0	0.027	0.029	22.175	0.017	0.017	0.000	0.000	0.000
345	A	470	LYS	1	0.917	0.960	25.431	9.889	9.889	0.000	0.000	0.000
346	A	471	VAL	0	-0.020	-0.008	20.425	-0.136	-0.136	0.000	0.000	0.000
347	A	472	HIS	0	0.033	0.017	23.424	0.293	0.293	0.000	0.000	0.000
348	A	473	GLY	0	0.068	0.034	23.654	-0.421	-0.421	0.000	0.000	0.000
349	A	474	LYS	1	0.994	0.999	25.640	9.016	9.016	0.000	0.000	0.000
350	A	475	VAL	0	0.036	0.020	23.024	0.206	0.206	0.000	0.000	0.000
351	A	476	GLY	0	-0.009	0.002	23.828	-0.566	-0.566	0.000	0.000	0.000
352	A	477	LYS	1	0.923	0.952	21.021	12.636	12.636	0.000	0.000	0.000
353	A	478	VAL	0	0.030	0.006	24.757	-0.235	-0.235	0.000	0.000	0.000
354	A	479	LEU	0	-0.035	-0.009	20.435	-0.183	-0.183	0.000	0.000	0.000
355	A	480	LYS	1	0.889	0.930	24.827	10.711	10.711	0.000	0.000	0.000
356	A	481	VAL	0	-0.010	-0.003	24.446	-0.587	-0.587	0.000	0.000	0.000
357	A	482	TYR	0	0.072	0.045	25.279	0.380	0.380	0.000	0.000	0.000
358	A	483	ALA	0	0.061	0.032	25.980	-0.381	-0.381	0.000	0.000	0.000
359	A	484	LYS	1	0.903	0.941	20.191	14.079	14.079	0.000	0.000	0.000
360	A	485	ARG	1	0.853	0.930	26.264	9.343	9.343	0.000	0.000	0.000
361	A	486	ASP	-1	-0.766	-0.871	29.248	-9.245	-9.245	0.000	0.000	0.000
362	A	487	ILE	0	-0.055	-0.014	24.370	0.043	0.043	0.000	0.000	0.000
363	A	488	ALA	0	-0.007	-0.010	27.779	0.067	0.067	0.000	0.000	0.000
364	A	489	ASP	-1	-0.892	-0.935	23.721	-12.943	-12.943	0.000	0.000	0.000
365	A	490	LEU	0	-0.039	-0.025	25.830	0.429	0.429	0.000	0.000	0.000
366	A	491	LYS	1	0.848	0.920	25.205	11.035	11.035	0.000	0.000	0.000
367	A	492	SER	0	0.013	0.003	26.041	0.524	0.524	0.000	0.000	0.000
368	A	493	ALA	0	0.047	0.013	28.104	0.040	0.040	0.000	0.000	0.000
369	A	494	ARG	1	0.875	0.924	26.953	10.753	10.753	0.000	0.000	0.000
370	A	495	GLN	0	0.022	0.005	23.585	0.076	0.076	0.000	0.000	0.000
371	A	496	TRP	0	0.019	0.003	26.666	-0.151	-0.151	0.000	0.000	0.000
372	A	497	TYR	0	0.045	0.034	29.911	0.130	0.130	0.000	0.000	0.000
373	A	498	MET	0	-0.099	-0.023	24.255	0.193	0.193	0.000	0.000	0.000
374	A	499	ASN	0	-0.062	-0.036	26.283	-0.276	-0.276	0.000	0.000	0.000
375	A	500	GLY	0	0.042	0.022	29.922	0.216	0.216	0.000	0.000	0.000
376	A	501	ARG	1	0.848	0.918	32.873	9.077	9.077	0.000	0.000	0.000
377	A	502	ILE	0	0.029	0.012	33.820	-0.271	-0.271	0.000	0.000	0.000
378	A	503	LEU	0	-0.044	-0.028	33.708	0.017	0.017	0.000	0.000	0.000
379	A	504	LYS	1	0.935	0.969	37.088	7.916	7.916	0.000	0.000	0.000
380	A	505	THR	0	0.048	0.016	40.485	-0.072	-0.072	0.000	0.000	0.000
381	A	506	GLY	0	-0.003	0.014	42.633	-0.015	-0.015	0.000	0.000	0.000
382	A	507	SER	0	-0.007	-0.010	37.745	0.014	0.014	0.000	0.000	0.000
383	A	508	ARG	1	0.922	0.964	37.416	7.662	7.662	0.000	0.000	0.000
384	A	509	CYS	0	-0.038	-0.013	32.378	-0.018	-0.018	0.000	0.000	0.000
385	A	510	LYS	1	0.868	0.909	31.687	8.954	8.954	0.000	0.000	0.000
386	A	511	LYS	1	0.827	0.913	24.682	11.885	11.885	0.000	0.000	0.000
387	A	512	VAL	0	0.009	-0.005	29.035	0.050	0.050	0.000	0.000	0.000
388	A	513	ILE	0	-0.024	0.018	22.026	-0.096	-0.096	0.000	0.000	0.000
389	A	514	LYS	1	0.890	0.924	24.683	11.396	11.396	0.000	0.000	0.000
390	A	515	ARG	1	0.969	0.986	19.167	14.196	14.196	0.000	0.000	0.000
391	A	528	ASP	-1	-0.832	-0.905	26.765	-11.331	-11.331	0.000	0.000	0.000
392	A	529	GLU	-1	-0.868	-0.932	23.644	-12.417	-12.417	0.000	0.000	0.000
393	A	530	ARG	1	0.953	0.973	27.588	9.103	9.103	0.000	0.000	0.000
394	A	531	LEU	0	-0.025	-0.016	24.889	-0.129	-0.129	0.000	0.000	0.000
395	A	532	TYR	0	0.039	0.009	29.264	0.217	0.217	0.000	0.000	0.000
396	A	533	SER	0	0.000	-0.039	30.385	-0.364	-0.364	0.000	0.000	0.000
397	A	534	PHE	0	0.031	0.005	32.334	0.145	0.145	0.000	0.000	0.000
398	A	535	GLU	-1	-0.830	-0.887	33.768	-8.826	-8.826	0.000	0.000	0.000
399	A	536	ASP	-1	-0.807	-0.862	35.115	-8.531	-8.531	0.000	0.000	0.000
400	A	537	THR	0	-0.037	-0.022	33.269	-0.034	-0.034	0.000	0.000	0.000
401	A	538	GLU	-1	-0.923	-0.962	36.678	-7.316	-7.316	0.000	0.000	0.000
402	A	539	LEU	0	-0.037	-0.016	36.754	-0.273	-0.273	0.000	0.000	0.000
403	A	540	TYR	0	0.027	0.001	36.486	0.184	0.184	0.000	0.000	0.000
404	A	541	ILE	0	0.021	0.004	38.373	-0.043	-0.043	0.000	0.000	0.000
405	A	542	PRO	0	-0.048	0.002	39.390	0.067	0.067	0.000	0.000	0.000
406	A	543	PRO	0	0.042	0.012	41.292	0.142	0.142	0.000	0.000	0.000
407	A	544	LEU	0	-0.030	-0.019	43.904	-0.120	-0.120	0.000	0.000	0.000
408	A	545	ALA	0	-0.005	-0.006	45.216	0.005	0.005	0.000	0.000	0.000
409	A	546	SER	0	0.052	0.023	46.788	0.130	0.130	0.000	0.000	0.000
410	A	547	ALA	0	0.045	0.011	50.199	-0.052	-0.052	0.000	0.000	0.000
411	A	548	SER	0	0.002	0.006	51.314	0.028	0.028	0.000	0.000	0.000
412	A	549	GLY	0	-0.022	-0.022	48.183	-0.058	-0.058	0.000	0.000	0.000
413	A	550	GLU	-1	-0.947	-0.969	46.194	-6.744	-6.744	0.000	0.000	0.000
414	A	551	ILE	0	-0.034	-0.016	40.652	-0.019	-0.019	0.000	0.000	0.000
415	A	552	THR	0	0.044	0.021	41.782	-0.008	-0.008	0.000	0.000	0.000
416	A	553	LYS	1	0.799	0.904	39.100	7.197	7.197	0.000	0.000	0.000
417	A	554	ASN	0	0.014	-0.005	33.589	0.146	0.146	0.000	0.000	0.000
418	A	555	THR	0	0.068	0.017	35.897	0.097	0.097	0.000	0.000	0.000
419	A	556	PHE	0	-0.074	-0.034	32.126	0.021	0.021	0.000	0.000	0.000
420	A	557	GLY	0	0.038	0.035	35.990	-0.031	-0.031	0.000	0.000	0.000
421	A	558	ASN	0	-0.051	-0.032	33.518	0.005	0.005	0.000	0.000	0.000
422	A	559	ILE	0	0.063	0.040	35.308	0.115	0.115	0.000	0.000	0.000
423	A	560	GLU	-1	-0.822	-0.899	30.842	-10.166	-10.166	0.000	0.000	0.000
424	A	561	VAL	0	0.018	0.002	31.845	0.214	0.214	0.000	0.000	0.000
425	A	562	PHE	0	-0.018	-0.036	27.995	-0.282	-0.282	0.000	0.000	0.000
426	A	563	ALA	0	0.017	-0.002	29.653	-0.246	-0.246	0.000	0.000	0.000
427	A	564	PRO	0	0.024	0.017	32.355	0.180	0.180	0.000	0.000	0.000
428	A	565	THR	0	0.006	-0.005	35.512	0.135	0.135	0.000	0.000	0.000
429	A	566	MET	0	-0.072	0.001	32.762	0.025	0.025	0.000	0.000	0.000
430	A	567	ILE	0	-0.021	0.017	36.067	-0.010	-0.010	0.000	0.000	0.000
431	A	568	PRO	0	0.033	0.016	38.653	0.108	0.108	0.000	0.000	0.000
432	A	569	GLY	0	0.058	0.036	42.163	0.014	0.014	0.000	0.000	0.000
433	A	570	ASN	0	-0.005	-0.003	44.872	-0.113	-0.113	0.000	0.000	0.000
434	A	571	CYS	0	-0.044	0.000	42.277	0.097	0.097	0.000	0.000	0.000
435	A	572	CYS	0	-0.073	-0.036	40.765	-0.011	-0.011	0.000	0.000	0.000
436	A	573	LEU	0	0.026	0.008	32.909	-0.009	-0.009	0.000	0.000	0.000
437	A	574	VAL	0	0.011	0.013	37.311	-0.017	-0.017	0.000	0.000	0.000
438	A	575	GLU	-1	-0.899	-0.917	29.708	-10.531	-10.531	0.000	0.000	0.000
439	A	576	ASN	0	0.086	0.016	32.989	-0.083	-0.083	0.000	0.000	0.000
440	A	577	PRO	0	-0.039	-0.014	29.967	0.021	0.021	0.000	0.000	0.000
441	A	578	VAL	0	0.015	0.011	31.927	-0.012	-0.012	0.000	0.000	0.000
442	A	579	ALA	0	0.038	0.020	35.457	0.226	0.226	0.000	0.000	0.000
443	A	580	ILE	0	-0.002	0.001	33.031	0.211	0.211	0.000	0.000	0.000
444	A	581	LYS	1	0.949	0.984	36.911	8.467	8.467	0.000	0.000	0.000
445	A	582	ALA	0	0.067	0.033	38.730	0.196	0.196	0.000	0.000	0.000
446	A	583	ALA	0	0.015	0.005	40.303	0.199	0.199	0.000	0.000	0.000
447	A	584	ARG	1	0.916	0.943	37.029	8.172	8.172	0.000	0.000	0.000
448	A	585	PHE	0	-0.005	0.007	42.427	0.118	0.118	0.000	0.000	0.000
449	A	586	LEU	0	-0.022	-0.011	44.616	0.146	0.146	0.000	0.000	0.000
450	A	587	GLY	0	-0.013	0.011	45.806	0.130	0.130	0.000	0.000	0.000
451	A	588	VAL	0	-0.023	0.000	45.190	0.117	0.117	0.000	0.000	0.000
452	A	589	GLU	-1	-0.827	-0.902	45.194	-7.116	-7.116	0.000	0.000	0.000
453	A	590	PHE	0	-0.020	-0.029	38.202	-0.155	-0.155	0.000	0.000	0.000
454	A	591	ALA	0	0.009	0.005	38.708	0.028	0.028	0.000	0.000	0.000
455	A	592	PRO	0	0.000	0.011	34.602	-0.121	-0.121	0.000	0.000	0.000
456	A	593	ALA	0	0.024	0.002	33.444	-0.021	-0.021	0.000	0.000	0.000
457	A	594	VAL	0	-0.045	-0.019	28.097	-0.330	-0.330	0.000	0.000	0.000
458	A	595	THR	0	0.043	0.008	28.102	-0.090	-0.090	0.000	0.000	0.000
459	A	596	SER	0	-0.053	-0.028	23.050	-0.515	-0.515	0.000	0.000	0.000
460	A	597	PHE	0	-0.006	-0.015	22.256	0.207	0.207	0.000	0.000	0.000
461	A	598	LYS	1	0.948	0.999	18.577	14.596	14.596	0.000	0.000	0.000
462	A	599	PHE	0	0.022	-0.001	12.908	0.485	0.485	0.000	0.000	0.000
463	A	600	GLU	-1	-0.851	-0.918	12.892	-19.174	-19.174	0.000	0.000	0.000
464	A	601	ARG	1	0.891	0.929	13.386	19.834	19.834	0.000	0.000	0.000
465	A	602	GLY	0	0.031	0.019	17.277	0.580	0.580	0.000	0.000	0.000
466	A	603	SER	0	0.027	0.022	18.453	0.210	0.210	0.000	0.000	0.000
467	A	604	THR	0	-0.033	-0.019	21.370	0.769	0.769	0.000	0.000	0.000
468	A	605	VAL	0	0.005	0.013	22.862	0.032	0.032	0.000	0.000	0.000
469	A	606	LYS	1	0.877	0.920	20.649	13.324	13.324	0.000	0.000	0.000
470	A	607	PRO	0	0.044	0.014	23.463	-0.423	-0.423	0.000	0.000	0.000
471	A	608	VAL	0	-0.023	-0.011	22.786	-0.052	-0.052	0.000	0.000	0.000
472	A	609	LEU	0	0.009	0.006	26.061	0.111	0.111	0.000	0.000	0.000
473	A	610	SER	0	-0.056	-0.050	28.108	-0.087	-0.087	0.000	0.000	0.000
474	A	611	GLY	0	0.062	0.016	29.874	0.103	0.103	0.000	0.000	0.000
475	A	612	ILE	0	-0.041	0.012	33.643	-0.052	-0.052	0.000	0.000	0.000
476	A	613	VAL	0	0.000	0.004	36.571	-0.059	-0.059	0.000	0.000	0.000
477	A	614	VAL	0	0.038	0.005	38.953	0.079	0.079	0.000	0.000	0.000
478	A	615	ALA	0	0.121	0.045	42.621	-0.045	-0.045	0.000	0.000	0.000
479	A	616	LYS	1	0.853	0.913	44.686	6.982	6.982	0.000	0.000	0.000
480	A	617	TRP	0	0.007	0.007	46.682	-0.044	-0.044	0.000	0.000	0.000
481	A	618	LEU	0	0.000	0.006	46.296	0.087	0.087	0.000	0.000	0.000
482	A	619	ARG	1	0.796	0.879	39.932	7.484	7.484	0.000	0.000	0.000
483	A	620	GLU	-1	-0.861	-0.933	44.915	-6.780	-6.780	0.000	0.000	0.000
484	A	621	ALA	0	0.012	0.015	47.039	-0.039	-0.039	0.000	0.000	0.000
485	A	622	ILE	0	0.015	-0.009	41.392	-0.063	-0.063	0.000	0.000	0.000
486	A	623	GLU	-1	-0.816	-0.886	40.983	-7.895	-7.895	0.000	0.000	0.000
487	A	624	THR	0	-0.025	-0.016	43.624	-0.028	-0.028	0.000	0.000	0.000
488	A	625	ALA	0	0.004	-0.001	44.059	-0.048	-0.048	0.000	0.000	0.000
489	A	626	ILE	0	-0.072	-0.048	38.461	-0.162	-0.162	0.000	0.000	0.000
490	A	627	ASP	-1	-0.964	-0.974	40.727	-7.312	-7.312	0.000	0.000	0.000
491	A	628	GLY	0	0.048	0.042	42.785	-0.011	-0.011	0.000	0.000	0.000
492	A	629	ILE	0	-0.059	-0.043	38.532	0.030	0.030	0.000	0.000	0.000
493	A	630	GLU	-1	-0.993	-0.993	41.838	-7.299	-7.299	0.000	0.000	0.000
494	A	631	PHE	0	-0.035	-0.018	42.862	0.039	0.039	0.000	0.000	0.000
495	A	632	ILE	0	-0.094	-0.024	42.065	0.086	0.086	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:126:ARG)