FMO DATABASE

FMODB ID: K97N3

Calculation Name: 4U1F-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U1F

Chain ID: A

ChEMBL ID:

UniProt ID: P06103

Base Structure: X-ray

Registration Date: 2023-06-21

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	OptH
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	480
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9080121.007118
FMO2-HF: Nuclear repulsion	8888315.596412
FMO2-HF: Total energy	-191805.410706
FMO2-MP2: Total energy	-192368.917011

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:146:PRO)

Summations of interaction energy for fragment #1(A:146:PRO)

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.
-3.609	1.222	5.564	-4.133	-6.264	-0.007

Interaction energy analysis for fragmet #1(A:146:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.008

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	148	SER	0	-0.003	-0.004	2.925	-2.845	0.622	0.239	-1.707	-2.000	-0.001
4	A	149	SER	0	0.056	0.020	1.856	-1.162	-0.746	5.305	-2.359	-3.362	-0.005
5	A	150	LEU	0	-0.025	-0.012	3.408	0.053	0.862	0.021	-0.058	-0.773	-0.001
6	A	151	LYS	1	0.959	0.977	5.378	0.984	1.123	-0.001	-0.009	-0.129	0.000
7	A	152	SER	0	0.006	0.005	6.857	0.317	0.317	0.000	0.000	0.000	0.000
8	A	153	TRP	0	0.032	0.020	8.383	0.091	0.091	0.000	0.000	0.000	0.000
9	A	154	LEU	0	-0.016	-0.007	11.287	0.086	0.086	0.000	0.000	0.000	0.000
10	A	155	MET	0	-0.087	-0.035	10.814	0.079	0.079	0.000	0.000	0.000	0.000
11	A	156	ASP	-1	-0.751	-0.867	13.213	-0.315	-0.315	0.000	0.000	0.000	0.000
12	A	157	ASP	-1	-0.925	-0.960	15.549	-0.189	-0.189	0.000	0.000	0.000	0.000
13	A	158	LYS	1	0.861	0.940	17.935	0.212	0.212	0.000	0.000	0.000	0.000
14	A	159	VAL	0	-0.056	-0.021	19.031	0.019	0.019	0.000	0.000	0.000	0.000
15	A	160	ARG	1	0.700	0.841	18.037	0.296	0.296	0.000	0.000	0.000	0.000
16	A	161	ASP	-1	-0.889	-0.944	18.263	-0.283	-0.283	0.000	0.000	0.000	0.000
17	A	162	GLN	0	-0.009	-0.020	13.810	-0.001	-0.001	0.000	0.000	0.000	0.000
18	A	163	PHE	0	-0.043	-0.009	19.008	0.017	0.017	0.000	0.000	0.000	0.000
19	A	164	VAL	0	-0.007	-0.001	19.046	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	165	LEU	0	-0.049	-0.016	20.998	0.019	0.019	0.000	0.000	0.000	0.000
21	A	166	GLN	0	-0.009	-0.041	23.200	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	167	ASP	-1	-0.868	-0.905	25.588	-0.093	-0.093	0.000	0.000	0.000	0.000
23	A	168	ASP	-1	-0.990	-0.995	28.194	-0.061	-0.061	0.000	0.000	0.000	0.000
24	A	169	VAL	0	0.026	0.011	27.352	0.001	0.001	0.000	0.000	0.000	0.000
25	A	170	LYS	1	0.917	0.956	24.161	0.111	0.111	0.000	0.000	0.000	0.000
26	A	171	THR	0	-0.035	-0.029	19.753	0.004	0.004	0.000	0.000	0.000	0.000
27	A	172	SER	0	-0.019	-0.016	20.274	-0.006	-0.006	0.000	0.000	0.000	0.000
28	A	173	VAL	0	0.001	0.014	15.682	0.015	0.015	0.000	0.000	0.000	0.000
29	A	174	PHE	0	0.002	-0.006	18.672	-0.002	-0.002	0.000	0.000	0.000	0.000
30	A	175	TRP	0	0.039	0.018	13.974	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	176	ASN	0	-0.046	-0.028	19.936	0.030	0.030	0.000	0.000	0.000	0.000
32	A	177	SER	0	-0.036	-0.017	22.847	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	178	MET	0	-0.016	-0.005	24.492	0.011	0.011	0.000	0.000	0.000	0.000
34	A	179	PHE	0	-0.073	-0.039	27.068	0.014	0.014	0.000	0.000	0.000	0.000
35	A	180	ASN	0	-0.063	-0.036	27.753	0.001	0.001	0.000	0.000	0.000	0.000
36	A	181	GLU	-1	-0.762	-0.886	22.898	-0.166	-0.166	0.000	0.000	0.000	0.000
37	A	182	GLU	-1	-0.891	-0.943	23.783	-0.157	-0.157	0.000	0.000	0.000	0.000
38	A	183	ASP	-1	-0.885	-0.926	18.272	-0.279	-0.279	0.000	0.000	0.000	0.000
39	A	184	SER	0	0.000	-0.021	18.997	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	185	LEU	0	-0.056	-0.021	19.773	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	186	VAL	0	-0.010	0.009	13.899	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	187	GLU	-1	-0.825	-0.915	14.610	-0.327	-0.327	0.000	0.000	0.000	0.000
43	A	188	SER	0	-0.039	-0.025	16.782	0.025	0.025	0.000	0.000	0.000	0.000
44	A	189	ARG	1	0.791	0.883	13.008	0.276	0.276	0.000	0.000	0.000	0.000
45	A	190	GLU	-1	-0.907	-0.951	20.805	-0.086	-0.086	0.000	0.000	0.000	0.000
46	A	191	ASN	0	-0.033	-0.021	22.791	0.001	0.001	0.000	0.000	0.000	0.000
47	A	192	TRP	0	-0.007	0.004	14.298	0.013	0.013	0.000	0.000	0.000	0.000
48	A	193	SER	0	-0.014	-0.043	19.997	0.012	0.012	0.000	0.000	0.000	0.000
49	A	194	THR	0	-0.007	0.003	22.002	0.006	0.006	0.000	0.000	0.000	0.000
50	A	195	ASN	0	-0.026	-0.013	24.337	0.000	0.000	0.000	0.000	0.000	0.000
51	A	196	TYR	0	0.000	0.016	23.777	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	197	VAL	0	0.036	0.038	18.349	0.009	0.009	0.000	0.000	0.000	0.000
53	A	198	ARG	1	0.894	0.936	18.512	0.094	0.094	0.000	0.000	0.000	0.000
54	A	199	PHE	0	0.059	0.037	14.295	0.002	0.002	0.000	0.000	0.000	0.000
55	A	200	SER	0	-0.070	-0.054	13.607	0.022	0.022	0.000	0.000	0.000	0.000
56	A	201	PRO	0	-0.017	-0.010	15.918	-0.022	-0.022	0.000	0.000	0.000	0.000
57	A	202	LYS	1	0.863	0.935	14.612	0.155	0.155	0.000	0.000	0.000	0.000
58	A	203	GLY	0	0.006	0.000	14.318	-0.043	-0.043	0.000	0.000	0.000	0.000
59	A	204	THR	0	-0.085	-0.078	8.505	-0.097	-0.097	0.000	0.000	0.000	0.000
60	A	205	TYR	0	-0.028	-0.024	7.607	-0.144	-0.144	0.000	0.000	0.000	0.000
61	A	206	LEU	0	0.032	0.031	11.292	0.057	0.057	0.000	0.000	0.000	0.000
62	A	207	PHE	0	-0.035	-0.034	13.619	0.013	0.013	0.000	0.000	0.000	0.000
63	A	208	SER	0	0.040	0.026	16.062	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	209	TYR	0	-0.047	-0.082	18.617	0.018	0.018	0.000	0.000	0.000	0.000
65	A	210	HIS	0	0.032	0.017	19.123	-0.011	-0.011	0.000	0.000	0.000	0.000
66	A	211	GLN	0	0.015	-0.008	23.297	0.008	0.008	0.000	0.000	0.000	0.000
67	A	212	GLN	0	0.048	0.019	22.974	0.011	0.011	0.000	0.000	0.000	0.000
68	A	213	GLY	0	0.026	0.033	21.686	0.013	0.013	0.000	0.000	0.000	0.000
69	A	214	VAL	0	-0.042	-0.012	16.857	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	215	THR	0	-0.026	-0.016	13.943	0.047	0.047	0.000	0.000	0.000	0.000
71	A	216	ALA	0	-0.017	0.005	11.219	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	217	TRP	0	-0.042	-0.039	10.313	0.065	0.065	0.000	0.000	0.000	0.000
73	A	218	GLY	0	0.055	0.006	7.572	0.036	0.036	0.000	0.000	0.000	0.000
74	A	219	GLY	0	0.007	0.017	5.842	-0.145	-0.145	0.000	0.000	0.000	0.000
75	A	220	PRO	0	-0.021	-0.013	5.760	0.295	0.295	0.000	0.000	0.000	0.000
76	A	221	ASN	0	0.062	0.028	8.356	0.187	0.187	0.000	0.000	0.000	0.000
77	A	222	PHE	0	-0.014	0.004	9.515	0.102	0.102	0.000	0.000	0.000	0.000
78	A	223	ASP	-1	-0.845	-0.897	7.216	-0.515	-0.515	0.000	0.000	0.000	0.000
79	A	224	ARG	1	0.910	0.934	9.110	0.006	0.006	0.000	0.000	0.000	0.000
80	A	225	LEU	0	-0.041	0.003	5.576	0.114	0.114	0.000	0.000	0.000	0.000
81	A	226	ARG	1	0.912	0.952	8.747	-0.477	-0.477	0.000	0.000	0.000	0.000
82	A	227	ARG	1	0.914	0.959	11.931	-0.193	-0.193	0.000	0.000	0.000	0.000
83	A	228	PHE	0	-0.011	-0.001	13.302	0.036	0.036	0.000	0.000	0.000	0.000
84	A	229	TYR	0	-0.051	-0.026	18.284	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	230	HIS	0	0.038	0.022	21.735	0.004	0.004	0.000	0.000	0.000	0.000
86	A	231	PRO	0	0.070	0.036	24.449	-0.010	-0.010	0.000	0.000	0.000	0.000
87	A	232	ASP	-1	-0.878	-0.919	27.232	0.005	0.005	0.000	0.000	0.000	0.000
88	A	233	VAL	0	-0.048	-0.010	23.119	-0.004	-0.004	0.000	0.000	0.000	0.000
89	A	234	ARG	1	0.885	0.939	26.447	0.003	0.003	0.000	0.000	0.000	0.000
90	A	235	ASN	0	0.004	-0.010	25.766	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	236	SER	0	0.021	0.069	20.395	0.008	0.008	0.000	0.000	0.000	0.000
92	A	237	SER	0	-0.011	-0.003	21.837	-0.007	-0.007	0.000	0.000	0.000	0.000
93	A	238	VAL	0	0.014	0.010	15.994	0.012	0.012	0.000	0.000	0.000	0.000
94	A	239	SER	0	-0.064	-0.007	18.439	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	240	PRO	0	0.053	0.021	18.426	-0.019	-0.019	0.000	0.000	0.000	0.000
96	A	241	ASN	0	-0.023	-0.023	16.498	-0.055	-0.055	0.000	0.000	0.000	0.000
97	A	242	GLU	-1	-0.773	-0.821	12.836	-0.333	-0.333	0.000	0.000	0.000	0.000
98	A	243	LYS	1	0.898	0.978	13.876	-0.149	-0.149	0.000	0.000	0.000	0.000
99	A	244	TYR	0	0.021	-0.012	15.261	0.039	0.039	0.000	0.000	0.000	0.000
100	A	245	LEU	0	0.011	0.020	16.450	-0.033	-0.033	0.000	0.000	0.000	0.000
101	A	246	VAL	0	-0.041	-0.016	18.236	0.021	0.021	0.000	0.000	0.000	0.000
102	A	247	THR	0	-0.003	-0.040	20.836	-0.012	-0.012	0.000	0.000	0.000	0.000
103	A	248	PHE	0	0.001	-0.007	23.489	0.007	0.007	0.000	0.000	0.000	0.000
104	A	249	SER	0	0.063	0.026	27.181	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	250	THR	0	-0.022	-0.023	29.436	0.000	0.000	0.000	0.000	0.000	0.000
106	A	251	GLU	-1	-0.966	-0.968	31.630	0.015	0.015	0.000	0.000	0.000	0.000
107	A	252	PRO	0	-0.066	-0.029	31.593	0.003	0.003	0.000	0.000	0.000	0.000
108	A	253	ILE	0	-0.017	-0.006	27.933	0.001	0.001	0.000	0.000	0.000	0.000
109	A	254	ILE	0	0.052	0.032	31.302	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	255	VAL	0	-0.039	-0.027	30.858	0.005	0.005	0.000	0.000	0.000	0.000
111	A	256	GLU	-1	-0.854	-0.931	29.237	0.050	0.050	0.000	0.000	0.000	0.000
112	A	257	GLU	-1	-0.966	-0.987	30.093	0.069	0.069	0.000	0.000	0.000	0.000
113	A	258	ASP	-1	-0.955	-0.968	31.797	0.058	0.058	0.000	0.000	0.000	0.000
114	A	259	ASN	0	-0.013	0.001	26.121	0.010	0.010	0.000	0.000	0.000	0.000
115	A	260	GLU	-1	-0.870	-0.947	24.810	0.119	0.119	0.000	0.000	0.000	0.000
116	A	261	PHE	0	-0.128	-0.058	20.823	0.018	0.018	0.000	0.000	0.000	0.000
117	A	262	SER	0	-0.024	-0.005	22.302	0.004	0.004	0.000	0.000	0.000	0.000
118	A	263	PRO	0	-0.014	0.001	22.132	0.004	0.004	0.000	0.000	0.000	0.000
119	A	264	PHE	0	-0.021	-0.012	24.308	0.002	0.002	0.000	0.000	0.000	0.000
120	A	265	THR	0	0.038	0.013	27.522	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	266	LYS	1	1.061	1.006	30.545	-0.056	-0.056	0.000	0.000	0.000	0.000
122	A	267	LYS	1	0.888	0.949	27.816	-0.106	-0.106	0.000	0.000	0.000	0.000
123	A	268	ASN	0	-0.034	-0.047	27.720	0.004	0.004	0.000	0.000	0.000	0.000
124	A	269	GLU	-1	-0.902	-0.939	31.038	0.041	0.041	0.000	0.000	0.000	0.000
125	A	270	GLY	0	-0.012	-0.005	33.946	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	271	HIS	0	-0.041	-0.002	30.747	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	272	GLN	0	0.044	0.007	30.605	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	273	LEU	0	-0.072	-0.022	27.016	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	274	CYS	0	0.008	0.017	23.236	0.009	0.009	0.000	0.000	0.000	0.000
130	A	275	ILE	0	-0.009	-0.004	21.099	-0.013	-0.013	0.000	0.000	0.000	0.000
131	A	276	TRP	0	0.018	-0.009	17.432	0.025	0.025	0.000	0.000	0.000	0.000
132	A	277	ASP	-1	-0.828	-0.920	13.935	0.276	0.276	0.000	0.000	0.000	0.000
133	A	278	ILE	0	-0.006	-0.003	10.774	0.043	0.043	0.000	0.000	0.000	0.000
134	A	279	ALA	0	-0.001	0.004	9.513	0.037	0.037	0.000	0.000	0.000	0.000
135	A	280	SER	0	-0.045	-0.046	10.055	0.164	0.164	0.000	0.000	0.000	0.000
136	A	281	GLY	0	-0.015	-0.017	12.595	0.018	0.018	0.000	0.000	0.000	0.000
137	A	282	LEU	0	-0.017	0.007	14.367	-0.046	-0.046	0.000	0.000	0.000	0.000
138	A	283	LEU	0	0.009	0.004	17.603	-0.022	-0.022	0.000	0.000	0.000	0.000
139	A	284	MET	0	-0.084	-0.041	18.772	0.008	0.008	0.000	0.000	0.000	0.000
140	A	285	ALA	0	-0.007	-0.002	22.258	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	286	THR	0	-0.012	-0.001	25.137	0.001	0.001	0.000	0.000	0.000	0.000
142	A	287	PHE	0	-0.022	-0.019	27.098	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	288	PRO	0	0.056	0.036	30.864	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	289	VAL	0	-0.020	-0.011	32.056	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	290	ILE	0	0.004	0.005	34.978	0.000	0.000	0.000	0.000	0.000	0.000
146	A	291	LYS	1	0.967	0.971	38.381	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	292	SER	0	0.052	0.021	39.420	0.001	0.001	0.000	0.000	0.000	0.000
148	A	293	PRO	0	-0.001	0.002	40.096	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	294	TYR	0	0.024	0.000	40.443	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	295	LEU	0	-0.041	0.006	35.081	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	296	LYS	1	0.965	0.984	33.525	0.023	0.023	0.000	0.000	0.000	0.000
152	A	297	TRP	0	-0.019	0.018	24.518	0.004	0.004	0.000	0.000	0.000	0.000
153	A	298	PRO	0	0.005	-0.004	26.597	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	299	LEU	0	0.031	-0.013	28.631	0.002	0.002	0.000	0.000	0.000	0.000
155	A	300	VAL	0	0.002	0.003	25.375	0.004	0.004	0.000	0.000	0.000	0.000
156	A	301	ARG	1	0.756	0.881	26.529	0.008	0.008	0.000	0.000	0.000	0.000
157	A	302	TRP	0	0.072	0.019	22.452	0.009	0.009	0.000	0.000	0.000	0.000
158	A	303	SER	0	0.006	-0.001	25.126	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	304	TYR	0	0.093	0.038	23.533	0.003	0.003	0.000	0.000	0.000	0.000
160	A	305	ASN	0	0.012	0.015	21.235	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	306	ASP	-1	-0.764	-0.887	18.001	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	307	LYS	1	0.935	0.972	21.396	-0.029	-0.029	0.000	0.000	0.000	0.000
163	A	308	TYR	0	0.044	0.020	23.625	0.007	0.007	0.000	0.000	0.000	0.000
164	A	309	CYS	0	-0.024	0.006	25.405	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	310	ALA	0	-0.014	0.000	27.386	0.004	0.004	0.000	0.000	0.000	0.000
166	A	311	ARG	1	0.953	0.973	29.857	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	312	MET	0	0.012	0.011	32.160	0.001	0.001	0.000	0.000	0.000	0.000
168	A	313	VAL	0	-0.047	-0.021	35.514	0.002	0.002	0.000	0.000	0.000	0.000
169	A	314	GLY	0	0.015	0.009	37.901	0.000	0.000	0.000	0.000	0.000	0.000
170	A	315	ASP	-1	-0.872	-0.933	40.275	0.003	0.003	0.000	0.000	0.000	0.000
171	A	316	SER	0	-0.025	-0.027	40.790	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	317	LEU	0	-0.057	-0.010	34.265	0.000	0.000	0.000	0.000	0.000	0.000
173	A	318	ILE	0	-0.014	-0.003	34.032	0.002	0.002	0.000	0.000	0.000	0.000
174	A	319	VAL	0	0.009	0.001	30.995	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	320	HIS	0	-0.021	-0.024	28.379	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	321	ASP	-1	-0.786	-0.885	26.762	0.058	0.058	0.000	0.000	0.000	0.000
177	A	322	ALA	0	0.001	0.001	22.649	0.007	0.007	0.000	0.000	0.000	0.000
178	A	323	THR	0	-0.123	-0.090	22.322	0.016	0.016	0.000	0.000	0.000	0.000
179	A	324	LYS	1	0.915	0.958	23.708	-0.055	-0.055	0.000	0.000	0.000	0.000
180	A	325	ASN	0	0.019	0.004	24.856	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	326	PHE	0	0.015	0.000	22.112	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	327	MET	0	0.000	0.026	27.561	-0.006	-0.006	0.000	0.000	0.000	0.000
183	A	328	PRO	0	-0.007	-0.008	30.907	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	329	LEU	0	-0.016	0.002	31.303	0.001	0.001	0.000	0.000	0.000	0.000
185	A	330	GLU	-1	-0.895	-0.963	34.696	0.030	0.030	0.000	0.000	0.000	0.000
186	A	331	ALA	0	-0.038	0.002	37.936	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	332	LYS	1	1.016	0.987	39.749	-0.012	-0.012	0.000	0.000	0.000	0.000
188	A	333	ALA	0	0.000	0.009	40.446	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	334	LEU	0	-0.020	0.003	34.629	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	335	LYS	1	0.973	0.995	37.142	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	336	PRO	0	-0.014	0.025	38.856	0.000	0.000	0.000	0.000	0.000	0.000
192	A	337	SER	0	0.024	-0.021	41.322	0.001	0.001	0.000	0.000	0.000	0.000
193	A	338	GLY	0	0.003	0.012	43.814	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	339	ILE	0	-0.005	0.002	37.902	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	340	ARG	1	0.942	0.970	41.259	0.007	0.007	0.000	0.000	0.000	0.000
196	A	341	ASP	-1	-0.835	-0.929	36.112	-0.020	-0.020	0.000	0.000	0.000	0.000
197	A	342	PHE	0	-0.016	-0.028	31.622	0.002	0.002	0.000	0.000	0.000	0.000
198	A	343	SER	0	-0.026	0.023	31.381	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	344	PHE	0	0.030	0.001	28.720	0.004	0.004	0.000	0.000	0.000	0.000
200	A	345	ALA	0	0.005	0.011	30.340	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	346	PRO	0	-0.041	-0.016	27.234	0.002	0.002	0.000	0.000	0.000	0.000
202	A	347	GLU	-1	-0.892	-0.946	24.722	-0.075	-0.075	0.000	0.000	0.000	0.000
203	A	348	GLY	0	-0.066	-0.030	26.848	0.007	0.007	0.000	0.000	0.000	0.000
204	A	349	VAL	0	0.045	0.014	28.434	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	350	LYS	1	0.916	0.963	29.545	0.021	0.021	0.000	0.000	0.000	0.000
206	A	351	LEU	0	0.004	0.008	33.832	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	352	GLN	0	0.050	0.043	37.208	0.003	0.003	0.000	0.000	0.000	0.000
208	A	353	PRO	0	-0.052	-0.044	40.316	0.000	0.000	0.000	0.000	0.000	0.000
209	A	354	PHE	0	0.022	0.006	32.257	0.001	0.001	0.000	0.000	0.000	0.000
210	A	355	ARG	1	0.873	0.942	36.599	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	356	ASN	0	0.004	-0.017	35.463	-0.001	-0.001	0.000	0.000	0.000	0.000
212	A	357	GLY	0	-0.006	0.006	32.646	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	358	ASP	-1	-0.881	-0.959	31.953	0.016	0.016	0.000	0.000	0.000	0.000
214	A	359	GLU	-1	-0.955	-0.958	26.284	0.029	0.029	0.000	0.000	0.000	0.000
215	A	360	PRO	0	-0.073	-0.021	27.297	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	361	SER	0	0.023	0.000	29.463	0.003	0.003	0.000	0.000	0.000	0.000
217	A	362	VAL	0	-0.010	0.005	27.828	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	363	LEU	0	-0.007	-0.010	30.514	0.004	0.004	0.000	0.000	0.000	0.000
219	A	364	LEU	0	-0.017	-0.005	32.287	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	365	ALA	0	0.014	0.013	34.331	0.001	0.001	0.000	0.000	0.000	0.000
221	A	366	TYR	0	-0.030	-0.044	36.420	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	367	TRP	0	0.000	0.006	39.061	0.001	0.001	0.000	0.000	0.000	0.000
223	A	368	THR	0	0.017	0.003	42.551	0.000	0.000	0.000	0.000	0.000	0.000
224	A	369	PRO	0	-0.012	0.005	44.756	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	370	GLU	-1	-0.932	-0.969	47.722	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	371	THR	0	-0.045	-0.023	50.318	0.000	0.000	0.000	0.000	0.000	0.000
227	A	372	ASN	0	0.014	-0.014	52.834	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	373	ASN	0	-0.031	-0.009	54.296	0.000	0.000	0.000	0.000	0.000	0.000
229	A	374	SER	0	-0.015	0.004	50.982	0.001	0.001	0.000	0.000	0.000	0.000
230	A	375	ALA	0	0.057	0.030	53.137	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	376	CYS	0	-0.039	0.003	47.946	0.000	0.000	0.000	0.000	0.000	0.000
232	A	377	THR	0	-0.021	-0.011	46.914	0.000	0.000	0.000	0.000	0.000	0.000
233	A	378	ALA	0	0.027	0.012	43.246	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	379	THR	0	-0.015	-0.006	40.874	0.001	0.001	0.000	0.000	0.000	0.000
235	A	380	ILE	0	0.016	0.013	37.565	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	381	ALA	0	-0.010	-0.021	37.705	0.002	0.002	0.000	0.000	0.000	0.000
237	A	382	GLU	-1	-0.859	-0.918	34.608	0.006	0.006	0.000	0.000	0.000	0.000
238	A	383	VAL	0	-0.038	-0.003	30.763	0.003	0.003	0.000	0.000	0.000	0.000
239	A	384	PRO	0	0.041	0.002	30.666	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	385	ARG	1	0.920	0.962	33.249	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	386	GLY	0	0.062	0.016	36.684	0.001	0.001	0.000	0.000	0.000	0.000
242	A	387	ARG	1	0.862	0.938	38.305	-0.008	-0.008	0.000	0.000	0.000	0.000
243	A	388	VAL	0	0.026	0.010	39.802	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	389	LEU	0	-0.039	-0.010	37.397	0.000	0.000	0.000	0.000	0.000	0.000
245	A	390	LYS	1	0.944	0.972	41.916	0.007	0.007	0.000	0.000	0.000	0.000
246	A	391	THR	0	0.014	0.011	43.716	0.001	0.001	0.000	0.000	0.000	0.000
247	A	392	VAL	0	-0.023	-0.005	45.533	0.000	0.000	0.000	0.000	0.000	0.000
248	A	393	ASN	0	0.003	-0.007	47.909	0.001	0.001	0.000	0.000	0.000	0.000
249	A	394	LEU	0	-0.024	-0.009	46.706	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	395	VAL	0	0.015	0.000	51.395	0.001	0.001	0.000	0.000	0.000	0.000
251	A	396	GLN	0	-0.012	-0.010	53.738	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	397	VAL	0	0.054	0.029	48.029	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	398	SER	0	-0.043	-0.017	49.908	0.001	0.001	0.000	0.000	0.000	0.000
254	A	399	ASN	0	-0.030	-0.023	42.625	0.002	0.002	0.000	0.000	0.000	0.000
255	A	400	VAL	0	0.002	0.005	41.863	0.000	0.000	0.000	0.000	0.000	0.000
256	A	401	THR	0	0.011	0.024	38.472	0.000	0.000	0.000	0.000	0.000	0.000
257	A	402	LEU	0	-0.031	-0.017	36.592	0.001	0.001	0.000	0.000	0.000	0.000
258	A	403	HIS	0	0.030	0.015	35.754	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	404	TRP	0	0.016	-0.005	32.307	0.002	0.002	0.000	0.000	0.000	0.000
260	A	405	GLN	0	0.037	0.023	33.309	-0.004	-0.004	0.000	0.000	0.000	0.000
261	A	406	ASN	0	0.057	0.010	27.963	0.009	0.009	0.000	0.000	0.000	0.000
262	A	407	GLN	0	0.034	0.025	27.046	-0.008	-0.008	0.000	0.000	0.000	0.000
263	A	408	ALA	0	-0.044	-0.027	30.228	0.005	0.005	0.000	0.000	0.000	0.000
264	A	409	GLU	-1	-0.915	-0.952	32.396	-0.033	-0.033	0.000	0.000	0.000	0.000
265	A	410	PHE	0	-0.019	-0.034	35.292	0.004	0.004	0.000	0.000	0.000	0.000
266	A	411	LEU	0	-0.013	-0.002	36.148	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	412	CYS	0	-0.061	0.001	38.149	0.003	0.003	0.000	0.000	0.000	0.000
268	A	413	PHE	0	-0.005	-0.003	39.861	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	414	ASN	0	0.041	-0.004	41.974	0.002	0.002	0.000	0.000	0.000	0.000
270	A	415	VAL	0	-0.033	-0.020	43.832	0.001	0.001	0.000	0.000	0.000	0.000
271	A	416	GLU	-1	-0.849	-0.924	45.269	-0.021	-0.021	0.000	0.000	0.000	0.000
272	A	417	ARG	1	0.864	0.902	48.575	0.013	0.013	0.000	0.000	0.000	0.000
273	A	418	HIS	0	0.002	0.001	52.148	0.000	0.000	0.000	0.000	0.000	0.000
274	A	419	THR	0	0.005	-0.002	55.535	0.001	0.001	0.000	0.000	0.000	0.000
275	A	420	LYS	1	0.972	0.974	59.141	0.007	0.007	0.000	0.000	0.000	0.000
276	A	421	SER	0	-0.054	-0.033	61.470	0.000	0.000	0.000	0.000	0.000	0.000
277	A	422	GLY	0	0.066	0.033	58.498	0.000	0.000	0.000	0.000	0.000	0.000
278	A	423	LYS	1	0.905	0.957	58.754	0.009	0.009	0.000	0.000	0.000	0.000
279	A	424	THR	0	0.043	0.025	58.030	0.000	0.000	0.000	0.000	0.000	0.000
280	A	425	GLN	0	0.020	0.002	51.997	0.000	0.000	0.000	0.000	0.000	0.000
281	A	426	PHE	0	-0.032	0.004	52.695	0.000	0.000	0.000	0.000	0.000	0.000
282	A	427	SER	0	0.088	0.062	47.614	0.001	0.001	0.000	0.000	0.000	0.000
283	A	428	ASN	0	-0.097	-0.036	49.133	0.002	0.002	0.000	0.000	0.000	0.000
284	A	429	LEU	0	0.043	0.024	44.262	0.000	0.000	0.000	0.000	0.000	0.000
285	A	430	GLN	0	-0.015	-0.006	45.317	0.001	0.001	0.000	0.000	0.000	0.000
286	A	431	ILE	0	0.030	0.004	41.752	0.000	0.000	0.000	0.000	0.000	0.000
287	A	432	CYS	0	-0.051	-0.022	40.719	0.002	0.002	0.000	0.000	0.000	0.000
288	A	433	ARG	1	0.967	0.990	40.359	0.020	0.020	0.000	0.000	0.000	0.000
289	A	434	LEU	0	-0.022	-0.012	35.483	0.003	0.003	0.000	0.000	0.000	0.000
290	A	435	THR	0	0.022	0.016	35.536	0.003	0.003	0.000	0.000	0.000	0.000
291	A	436	GLU	-1	-0.914	-0.958	38.385	-0.018	-0.018	0.000	0.000	0.000	0.000
292	A	437	ARG	1	0.948	0.961	42.123	0.005	0.005	0.000	0.000	0.000	0.000
293	A	438	ASP	-1	-0.926	-0.967	43.788	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	439	ILE	0	-0.093	-0.032	40.165	0.000	0.000	0.000	0.000	0.000	0.000
295	A	440	PRO	0	0.018	0.016	43.424	0.001	0.001	0.000	0.000	0.000	0.000
296	A	441	VAL	0	-0.011	-0.028	44.998	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	442	GLU	-1	-0.810	-0.903	46.314	-0.021	-0.021	0.000	0.000	0.000	0.000
298	A	443	LYS	1	0.935	0.972	47.366	0.012	0.012	0.000	0.000	0.000	0.000
299	A	444	VAL	0	0.019	0.013	47.583	0.000	0.000	0.000	0.000	0.000	0.000
300	A	445	GLU	-1	-0.987	-1.001	50.082	-0.014	-0.014	0.000	0.000	0.000	0.000
301	A	446	LEU	0	-0.009	-0.001	48.418	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	447	LYS	1	0.926	0.948	52.904	0.016	0.016	0.000	0.000	0.000	0.000
303	A	448	ASP	-1	-0.781	-0.863	51.910	-0.023	-0.023	0.000	0.000	0.000	0.000
304	A	449	SER	0	0.014	-0.009	48.902	0.001	0.001	0.000	0.000	0.000	0.000
305	A	450	VAL	0	-0.046	-0.018	43.577	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	451	PHE	0	-0.023	0.000	42.674	0.001	0.001	0.000	0.000	0.000	0.000
307	A	452	GLU	-1	-0.825	-0.904	37.650	-0.050	-0.050	0.000	0.000	0.000	0.000
308	A	453	PHE	0	0.014	-0.023	38.186	0.002	0.002	0.000	0.000	0.000	0.000
309	A	454	GLY	0	0.021	0.014	36.378	-0.002	-0.002	0.000	0.000	0.000	0.000
310	A	455	TRP	0	-0.057	-0.038	34.859	0.001	0.001	0.000	0.000	0.000	0.000
311	A	456	GLU	-1	-0.775	-0.849	34.702	-0.059	-0.059	0.000	0.000	0.000	0.000
312	A	457	PRO	0	-0.055	-0.027	30.009	0.003	0.003	0.000	0.000	0.000	0.000
313	A	458	HIS	0	-0.029	-0.011	26.836	0.005	0.005	0.000	0.000	0.000	0.000
314	A	459	GLY	0	0.046	0.038	32.034	0.002	0.002	0.000	0.000	0.000	0.000
315	A	460	ASN	0	-0.017	-0.011	35.767	0.001	0.001	0.000	0.000	0.000	0.000
316	A	461	ARG	1	0.769	0.844	38.364	0.052	0.052	0.000	0.000	0.000	0.000
317	A	462	PHE	0	-0.012	-0.013	38.990	-0.002	-0.002	0.000	0.000	0.000	0.000
318	A	463	VAL	0	0.014	0.017	40.180	0.002	0.002	0.000	0.000	0.000	0.000
319	A	464	THR	0	-0.044	-0.019	41.096	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	465	ILE	0	0.028	0.013	41.777	0.000	0.000	0.000	0.000	0.000	0.000
321	A	466	SER	0	-0.028	-0.033	45.023	0.000	0.000	0.000	0.000	0.000	0.000
322	A	467	VAL	0	0.042	0.024	47.888	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	468	HIS	0	-0.013	-0.015	50.793	0.001	0.001	0.000	0.000	0.000	0.000
324	A	469	GLU	-1	-0.924	-0.953	49.660	-0.022	-0.022	0.000	0.000	0.000	0.000
325	A	470	VAL	0	-0.014	-0.018	53.319	0.001	0.001	0.000	0.000	0.000	0.000
326	A	471	ALA	0	-0.004	-0.015	55.214	0.000	0.000	0.000	0.000	0.000	0.000
327	A	472	ASP	-1	-0.961	-0.972	56.558	-0.017	-0.017	0.000	0.000	0.000	0.000
328	A	473	MET	0	0.000	0.014	50.989	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	474	ASN	0	0.036	0.020	54.013	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	475	TYR	0	0.018	-0.009	49.273	-0.001	-0.001	0.000	0.000	0.000	0.000
331	A	476	ALA	0	-0.055	-0.024	51.023	-0.002	-0.002	0.000	0.000	0.000	0.000
332	A	477	ILE	0	-0.046	-0.017	53.409	0.000	0.000	0.000	0.000	0.000	0.000
333	A	478	PRO	0	-0.025	-0.003	51.496	0.000	0.000	0.000	0.000	0.000	0.000
334	A	479	ALA	0	0.006	-0.009	51.860	0.001	0.001	0.000	0.000	0.000	0.000
335	A	480	ASN	0	-0.019	-0.008	46.497	0.003	0.003	0.000	0.000	0.000	0.000
336	A	481	THR	0	-0.020	0.002	49.491	0.000	0.000	0.000	0.000	0.000	0.000
337	A	482	ILE	0	0.002	0.015	44.615	0.000	0.000	0.000	0.000	0.000	0.000
338	A	483	ARG	1	0.796	0.881	46.194	0.027	0.027	0.000	0.000	0.000	0.000
339	A	484	PHE	0	0.036	0.022	42.660	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	485	TYR	0	0.008	0.001	44.204	0.003	0.003	0.000	0.000	0.000	0.000
341	A	486	ALA	0	0.030	0.000	43.686	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	487	PRO	0	-0.030	-0.006	43.371	0.002	0.002	0.000	0.000	0.000	0.000
343	A	488	GLU	-1	-0.814	-0.916	46.393	-0.022	-0.022	0.000	0.000	0.000	0.000
344	A	489	THR	0	-0.061	-0.038	48.546	0.000	0.000	0.000	0.000	0.000	0.000
345	A	490	LYS	1	0.885	0.955	50.785	0.018	0.018	0.000	0.000	0.000	0.000
346	A	491	GLU	-1	-0.824	-0.915	52.424	-0.018	-0.018	0.000	0.000	0.000	0.000
347	A	492	LYS	1	0.819	0.885	53.266	0.017	0.017	0.000	0.000	0.000	0.000
348	A	493	THR	0	0.049	0.037	56.978	0.001	0.001	0.000	0.000	0.000	0.000
349	A	494	ASP	-1	-0.885	-0.932	57.435	-0.014	-0.014	0.000	0.000	0.000	0.000
350	A	495	VAL	0	-0.118	-0.060	54.162	0.001	0.001	0.000	0.000	0.000	0.000
351	A	496	ILE	0	-0.002	0.002	50.077	-0.001	-0.001	0.000	0.000	0.000	0.000
352	A	497	LYS	1	0.970	0.992	46.686	0.024	0.024	0.000	0.000	0.000	0.000
353	A	498	ARG	1	0.893	0.949	48.380	0.017	0.017	0.000	0.000	0.000	0.000
354	A	499	TRP	0	-0.063	-0.034	41.613	0.000	0.000	0.000	0.000	0.000	0.000
355	A	500	SER	0	-0.029	-0.016	47.820	0.001	0.001	0.000	0.000	0.000	0.000
356	A	501	LEU	0	-0.004	-0.006	48.640	-0.002	-0.002	0.000	0.000	0.000	0.000
357	A	502	VAL	0	0.008	0.002	46.145	0.000	0.000	0.000	0.000	0.000	0.000
358	A	503	LYS	1	0.905	0.947	48.926	0.033	0.033	0.000	0.000	0.000	0.000
359	A	504	GLU	-1	-0.840	-0.893	49.253	-0.026	-0.026	0.000	0.000	0.000	0.000
360	A	505	ILE	0	-0.029	-0.015	47.678	0.000	0.000	0.000	0.000	0.000	0.000
361	A	506	PRO	0	0.019	0.015	50.532	0.000	0.000	0.000	0.000	0.000	0.000
362	A	507	LYS	1	0.919	0.953	52.915	0.023	0.023	0.000	0.000	0.000	0.000
363	A	508	THR	0	0.020	0.009	48.263	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	509	PHE	0	0.032	-0.017	47.142	0.001	0.001	0.000	0.000	0.000	0.000
365	A	510	ALA	0	-0.038	-0.005	43.821	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	511	ASN	0	0.014	0.004	41.042	0.000	0.000	0.000	0.000	0.000	0.000
367	A	512	THR	0	-0.003	0.005	36.260	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	513	VAL	0	0.001	-0.003	37.097	0.000	0.000	0.000	0.000	0.000	0.000
369	A	514	SER	0	-0.021	-0.016	32.830	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	515	TRP	0	0.015	-0.002	33.480	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	516	SER	0	0.019	0.012	30.854	-0.006	-0.006	0.000	0.000	0.000	0.000
372	A	517	PRO	0	-0.008	-0.007	26.594	0.007	0.007	0.000	0.000	0.000	0.000
373	A	518	ALA	0	-0.010	-0.007	28.678	0.001	0.001	0.000	0.000	0.000	0.000
374	A	519	GLY	0	-0.002	0.015	29.838	0.005	0.005	0.000	0.000	0.000	0.000
375	A	520	ARG	1	0.861	0.912	33.356	0.059	0.059	0.000	0.000	0.000	0.000
376	A	521	PHE	0	-0.076	-0.043	34.550	0.004	0.004	0.000	0.000	0.000	0.000
377	A	522	VAL	0	0.013	0.005	35.293	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	523	VAL	0	-0.032	-0.016	35.953	0.002	0.002	0.000	0.000	0.000	0.000
379	A	524	VAL	0	-0.004	0.001	38.028	0.001	0.001	0.000	0.000	0.000	0.000
380	A	525	GLY	0	0.039	0.009	40.782	0.000	0.000	0.000	0.000	0.000	0.000
381	A	526	ALA	0	-0.035	0.002	41.385	0.000	0.000	0.000	0.000	0.000	0.000
382	A	527	LEU	0	0.005	-0.012	35.466	-0.003	-0.003	0.000	0.000	0.000	0.000
383	A	528	VAL	0	-0.036	-0.021	39.532	0.004	0.004	0.000	0.000	0.000	0.000
384	A	529	GLY	0	0.034	0.000	39.112	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	530	PRO	0	-0.041	-0.026	40.197	0.001	0.001	0.000	0.000	0.000	0.000
386	A	531	ASN	0	-0.008	0.002	43.369	0.002	0.002	0.000	0.000	0.000	0.000
387	A	532	MET	0	-0.024	0.011	43.360	0.002	0.002	0.000	0.000	0.000	0.000
388	A	533	ARG	1	0.962	0.969	43.811	0.030	0.030	0.000	0.000	0.000	0.000
389	A	534	ARG	1	0.945	0.977	44.133	0.042	0.042	0.000	0.000	0.000	0.000
390	A	535	SER	0	0.001	0.008	40.233	0.001	0.001	0.000	0.000	0.000	0.000
391	A	536	ASP	-1	-0.909	-0.950	42.200	-0.044	-0.044	0.000	0.000	0.000	0.000
392	A	537	LEU	0	-0.017	-0.002	37.438	0.000	0.000	0.000	0.000	0.000	0.000
393	A	538	GLN	0	0.046	0.015	41.537	0.000	0.000	0.000	0.000	0.000	0.000
394	A	539	PHE	0	-0.012	-0.003	35.853	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	540	TYR	0	0.019	0.004	39.929	0.003	0.003	0.000	0.000	0.000	0.000
396	A	541	ASP	-1	-0.782	-0.893	39.538	-0.061	-0.061	0.000	0.000	0.000	0.000
397	A	542	MET	0	0.004	0.003	40.040	0.004	0.004	0.000	0.000	0.000	0.000
398	A	543	ASP	-1	-0.809	-0.868	39.175	-0.049	-0.049	0.000	0.000	0.000	0.000
399	A	544	TYR	0	-0.029	-0.011	41.903	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	545	PRO	0	-0.007	-0.001	42.382	0.002	0.002	0.000	0.000	0.000	0.000
401	A	546	GLY	0	-0.028	-0.013	45.038	0.002	0.002	0.000	0.000	0.000	0.000
402	A	547	GLU	-1	-0.895	-0.949	48.078	-0.032	-0.032	0.000	0.000	0.000	0.000
403	A	548	LYS	1	0.926	0.964	51.347	0.034	0.034	0.000	0.000	0.000	0.000
404	A	549	ASN	0	-0.002	-0.001	48.902	-0.001	-0.001	0.000	0.000	0.000	0.000
405	A	550	ILE	0	-0.048	-0.032	47.689	0.002	0.002	0.000	0.000	0.000	0.000
406	A	551	ASN	0	-0.018	-0.026	48.746	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	552	ASP	-1	-0.853	-0.927	51.480	-0.028	-0.028	0.000	0.000	0.000	0.000
408	A	553	ASN	0	-0.035	-0.023	52.696	0.002	0.002	0.000	0.000	0.000	0.000
409	A	554	ASN	0	0.014	-0.006	51.800	-0.003	-0.003	0.000	0.000	0.000	0.000
410	A	555	ASP	-1	-0.905	-0.912	51.702	-0.024	-0.024	0.000	0.000	0.000	0.000
411	A	556	VAL	0	-0.035	-0.039	47.929	0.001	0.001	0.000	0.000	0.000	0.000
412	A	557	SER	0	-0.057	-0.020	44.238	-0.001	-0.001	0.000	0.000	0.000	0.000
413	A	558	ALA	0	0.016	-0.015	43.993	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	559	SER	0	-0.033	0.010	44.653	0.003	0.003	0.000	0.000	0.000	0.000
415	A	560	LEU	0	0.008	0.004	44.116	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	561	LYS	1	0.882	0.942	44.607	0.043	0.043	0.000	0.000	0.000	0.000
417	A	562	ASP	-1	-0.859	-0.922	44.041	-0.045	-0.045	0.000	0.000	0.000	0.000
418	A	563	VAL	0	-0.050	-0.030	40.231	0.000	0.000	0.000	0.000	0.000	0.000
419	A	564	ALA	0	-0.024	-0.016	40.852	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	565	HIS	0	-0.032	-0.033	42.976	0.001	0.001	0.000	0.000	0.000	0.000
421	A	566	PRO	0	-0.036	-0.002	39.526	0.001	0.001	0.000	0.000	0.000	0.000
422	A	567	THR	0	0.036	0.008	42.444	0.000	0.000	0.000	0.000	0.000	0.000
423	A	568	TYR	0	-0.032	-0.021	35.694	0.001	0.001	0.000	0.000	0.000	0.000
424	A	569	SER	0	0.022	0.011	41.385	0.001	0.001	0.000	0.000	0.000	0.000
425	A	570	ALA	0	0.012	0.013	39.085	0.002	0.002	0.000	0.000	0.000	0.000
426	A	571	ALA	0	0.027	0.033	36.285	-0.001	-0.001	0.000	0.000	0.000	0.000
427	A	572	THR	0	0.088	0.015	34.083	0.003	0.003	0.000	0.000	0.000	0.000
428	A	573	ASN	0	-0.068	-0.025	31.192	0.003	0.003	0.000	0.000	0.000	0.000
429	A	574	ILE	0	0.050	0.024	32.187	-0.001	-0.001	0.000	0.000	0.000	0.000
430	A	575	THR	0	-0.061	-0.026	25.917	0.001	0.001	0.000	0.000	0.000	0.000
431	A	576	TRP	0	0.062	0.027	28.081	-0.002	-0.002	0.000	0.000	0.000	0.000
432	A	577	ASP	-1	-0.747	-0.816	24.029	-0.162	-0.162	0.000	0.000	0.000	0.000
433	A	578	PRO	0	0.025	0.002	20.091	0.015	0.015	0.000	0.000	0.000	0.000
434	A	579	SER	0	-0.048	-0.053	23.022	0.013	0.013	0.000	0.000	0.000	0.000
435	A	580	GLY	0	-0.014	-0.012	24.705	0.012	0.012	0.000	0.000	0.000	0.000
436	A	581	ARG	1	0.903	0.950	24.362	0.163	0.163	0.000	0.000	0.000	0.000
437	A	582	TYR	0	-0.035	-0.028	26.280	0.005	0.005	0.000	0.000	0.000	0.000
438	A	583	VAL	0	0.007	0.012	28.813	-0.004	-0.004	0.000	0.000	0.000	0.000
439	A	584	THR	0	-0.004	0.000	28.137	0.002	0.002	0.000	0.000	0.000	0.000
440	A	585	ALA	0	0.001	0.002	30.610	0.003	0.003	0.000	0.000	0.000	0.000
441	A	586	TRP	0	0.011	-0.011	28.498	0.000	0.000	0.000	0.000	0.000	0.000
442	A	587	SER	0	0.044	0.023	32.953	0.007	0.007	0.000	0.000	0.000	0.000
443	A	588	SER	0	0.003	0.012	32.146	-0.001	-0.001	0.000	0.000	0.000	0.000
444	A	589	SER	0	0.029	-0.002	33.773	0.004	0.004	0.000	0.000	0.000	0.000
445	A	590	LEU	0	-0.014	-0.007	31.257	0.004	0.004	0.000	0.000	0.000	0.000
446	A	591	LYS	1	0.873	0.936	30.906	0.072	0.072	0.000	0.000	0.000	0.000
447	A	592	HIS	0	-0.015	-0.004	36.885	0.004	0.004	0.000	0.000	0.000	0.000
448	A	593	LYS	1	0.935	0.976	39.805	0.033	0.033	0.000	0.000	0.000	0.000
449	A	594	VAL	0	0.040	0.030	42.275	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	595	GLU	-1	-0.971	-1.003	43.803	-0.033	-0.033	0.000	0.000	0.000	0.000
451	A	596	HIS	0	-0.032	-0.004	43.469	0.002	0.002	0.000	0.000	0.000	0.000
452	A	597	GLY	0	0.056	0.028	48.082	0.001	0.001	0.000	0.000	0.000	0.000
453	A	598	TYR	0	-0.051	-0.014	51.011	0.000	0.000	0.000	0.000	0.000	0.000
454	A	599	LYS	1	0.922	0.943	54.628	0.023	0.023	0.000	0.000	0.000	0.000
455	A	600	ILE	0	-0.032	-0.013	57.761	0.000	0.000	0.000	0.000	0.000	0.000
456	A	601	PHE	0	0.037	0.009	59.617	0.000	0.000	0.000	0.000	0.000	0.000
457	A	602	ASN	0	0.007	0.012	64.166	0.000	0.000	0.000	0.000	0.000	0.000
458	A	603	ILE	0	0.026	-0.008	67.931	0.000	0.000	0.000	0.000	0.000	0.000
459	A	604	ALA	0	-0.013	0.009	70.323	0.000	0.000	0.000	0.000	0.000	0.000
460	A	605	GLY	0	0.002	0.009	66.411	0.000	0.000	0.000	0.000	0.000	0.000
461	A	606	ASN	0	-0.044	-0.030	65.433	0.000	0.000	0.000	0.000	0.000	0.000
462	A	607	LEU	0	0.014	0.011	58.493	0.000	0.000	0.000	0.000	0.000	0.000
463	A	608	VAL	0	-0.025	-0.014	62.935	0.001	0.001	0.000	0.000	0.000	0.000
464	A	609	LYS	1	0.919	0.950	57.605	0.016	0.016	0.000	0.000	0.000	0.000
465	A	610	GLU	-1	-0.887	-0.935	55.658	-0.021	-0.021	0.000	0.000	0.000	0.000
466	A	611	ASP	-1	-0.890	-0.938	51.600	-0.019	-0.019	0.000	0.000	0.000	0.000
467	A	612	ILE	0	-0.026	-0.003	47.086	-0.001	-0.001	0.000	0.000	0.000	0.000
468	A	613	ILE	0	-0.024	-0.013	46.998	0.001	0.001	0.000	0.000	0.000	0.000
469	A	614	ALA	0	0.047	0.010	41.846	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	615	GLY	0	0.017	0.010	43.291	0.001	0.001	0.000	0.000	0.000	0.000
471	A	616	PHE	0	-0.041	-0.015	43.866	0.001	0.001	0.000	0.000	0.000	0.000
472	A	617	LYS	1	0.991	0.979	45.927	0.030	0.030	0.000	0.000	0.000	0.000
473	A	618	ASN	0	-0.039	-0.031	49.036	0.000	0.000	0.000	0.000	0.000	0.000
474	A	619	PHE	0	0.018	0.028	52.696	0.001	0.001	0.000	0.000	0.000	0.000
475	A	620	ALA	0	0.006	0.002	55.887	0.000	0.000	0.000	0.000	0.000	0.000
476	A	621	TRP	0	0.023	0.020	59.029	0.001	0.001	0.000	0.000	0.000	0.000
477	A	622	ARG	1	0.969	0.983	62.501	0.013	0.013	0.000	0.000	0.000	0.000
478	A	623	PRO	0	0.007	0.011	64.244	0.001	0.001	0.000	0.000	0.000	0.000
479	A	624	ARG	1	0.954	0.962	67.355	0.012	0.012	0.000	0.000	0.000	0.000
480	A	625	PRO	0	0.035	0.032	70.917	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:146:PRO)