FMO DATABASE

FMODB ID: QYLMY

Calculation Name: 4ZHR-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 4ZHR

Chain ID: A

ChEMBL ID:
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UniProt ID: P12497

Base Structure: X-ray

Registration Date: 2023-06-22

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	553
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10758195.422689
FMO2-HF: Nuclear repulsion	10538502.124868
FMO2-HF: Total energy	-219693.297821
FMO2-MP2: Total energy	-220345.500256

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:1:PRO)

Summations of interaction energy for fragment #1(A:1: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.
-35.103	-27.685	12.544	-8.772	-11.19	-0.022

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.014 / q_NPA : 0.015

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	3	SER	0	-0.017	-0.011	3.779	-0.961	0.726	-0.005	-0.770	-0.912	0.001
4	A	4	PRO	0	-0.020	-0.010	5.448	0.353	0.353	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.035	-0.015	8.366	0.136	0.136	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.879	-0.936	10.726	-0.109	-0.109	0.000	0.000	0.000	0.000
7	A	7	THR	0	-0.057	-0.025	12.927	-0.002	-0.002	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.028	0.011	14.575	0.015	0.015	0.000	0.000	0.000	0.000
9	A	9	PRO	0	0.004	0.010	17.529	0.028	0.028	0.000	0.000	0.000	0.000
10	A	10	VAL	0	-0.064	-0.039	18.461	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.930	0.964	21.677	-0.006	-0.006	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.016	0.014	24.753	0.004	0.004	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.826	0.899	26.965	-0.049	-0.049	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.011	0.002	30.119	0.005	0.005	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.042	0.021	33.171	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.069	-0.013	30.689	0.005	0.005	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.700	-0.832	29.463	0.111	0.111	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.011	0.004	26.460	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	PRO	0	-0.036	-0.020	24.166	-0.011	-0.011	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.912	0.957	27.011	-0.105	-0.105	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.002	0.019	27.917	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.992	0.998	28.144	-0.112	-0.112	0.000	0.000	0.000	0.000
23	A	23	GLN	0	-0.001	-0.001	24.966	0.006	0.006	0.000	0.000	0.000	0.000
24	A	24	TRP	0	0.015	0.007	28.006	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.060	0.034	28.425	0.018	0.018	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.042	-0.030	24.480	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	THR	0	0.050	0.015	28.270	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.834	-0.917	27.327	0.166	0.166	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.777	-0.871	25.176	0.200	0.200	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.839	0.926	23.689	-0.165	-0.165	0.000	0.000	0.000	0.000
31	A	31	ILE	0	0.027	0.020	22.526	0.035	0.035	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.998	0.993	22.116	-0.223	-0.223	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.032	0.018	19.841	0.033	0.033	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.025	-0.018	18.083	0.061	0.061	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.020	0.019	17.428	0.064	0.064	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.900	-0.927	16.236	0.420	0.420	0.000	0.000	0.000	0.000
37	A	37	ILE	0	-0.037	-0.025	13.172	0.088	0.088	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.045	-0.035	12.488	0.166	0.166	0.000	0.000	0.000	0.000
39	A	39	THR	0	0.017	-0.006	12.866	0.097	0.097	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.877	-0.924	9.702	0.975	0.975	0.000	0.000	0.000	0.000
41	A	41	MET	0	-0.015	-0.015	8.011	0.234	0.234	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.799	-0.864	8.760	0.807	0.807	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.788	0.887	8.180	-1.251	-1.251	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.881	-0.932	4.412	3.316	3.497	-0.001	-0.013	-0.167	0.000
45	A	45	GLY	0	0.015	0.014	4.637	0.637	0.673	-0.001	-0.004	-0.030	0.000
46	A	46	LYS	1	0.854	0.927	2.030	-26.116	-27.480	8.422	-3.609	-3.449	0.023
47	A	47	ILE	0	-0.068	-0.026	7.577	-0.500	-0.500	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.009	-0.004	10.903	0.030	0.030	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.869	0.920	13.625	-0.554	-0.554	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.063	-0.019	17.317	-0.008	-0.008	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.044	0.030	20.206	0.002	0.002	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.052	-0.037	23.909	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.832	-0.918	23.858	0.197	0.197	0.000	0.000	0.000	0.000
54	A	54	ASN	0	-0.004	0.008	21.728	-0.019	-0.019	0.000	0.000	0.000	0.000
55	A	55	PRO	0	0.022	0.020	25.374	0.007	0.007	0.000	0.000	0.000	0.000
56	A	56	TYR	0	-0.071	-0.062	24.093	-0.010	-0.010	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.025	-0.022	24.204	0.039	0.039	0.000	0.000	0.000	0.000
58	A	58	THR	0	-0.004	0.008	21.760	-0.032	-0.032	0.000	0.000	0.000	0.000
59	A	59	PRO	0	-0.024	-0.003	22.889	0.025	0.025	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.019	-0.029	19.684	0.016	0.016	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.033	0.017	21.714	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	62	ALA	0	0.052	0.024	21.077	0.036	0.036	0.000	0.000	0.000	0.000
63	A	63	ILE	0	-0.020	-0.014	20.953	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.875	0.921	20.803	-0.147	-0.147	0.000	0.000	0.000	0.000
65	A	65	LYS	1	0.921	0.961	13.863	-0.323	-0.323	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.873	0.919	20.315	-0.063	-0.063	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.801	-0.876	22.223	0.057	0.057	0.000	0.000	0.000	0.000
68	A	68	SER	0	0.012	0.005	19.983	0.007	0.007	0.000	0.000	0.000	0.000
69	A	69	THR	0	0.043	0.014	22.206	0.017	0.017	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.902	0.958	16.730	-0.318	-0.318	0.000	0.000	0.000	0.000
71	A	71	TRP	0	-0.005	-0.013	19.308	-0.019	-0.019	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.920	0.958	15.900	-0.216	-0.216	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.913	0.976	14.775	-0.602	-0.602	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.024	-0.008	16.759	0.017	0.017	0.000	0.000	0.000	0.000
75	A	75	VAL	0	0.030	-0.001	17.346	0.009	0.009	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.774	-0.847	20.216	0.127	0.127	0.000	0.000	0.000	0.000
77	A	77	PHE	0	0.025	-0.006	16.678	-0.016	-0.016	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.800	0.863	22.186	-0.132	-0.132	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.773	-0.852	25.550	0.085	0.085	0.000	0.000	0.000	0.000
80	A	80	LEU	0	0.039	0.016	20.187	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	81	ASN	0	-0.018	-0.002	21.290	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.863	0.908	24.388	-0.098	-0.098	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.826	0.896	27.040	-0.111	-0.111	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.014	-0.015	21.901	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	GLN	0	0.012	0.012	23.959	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.795	-0.884	25.110	0.033	0.033	0.000	0.000	0.000	0.000
87	A	87	PHE	0	0.000	-0.011	20.935	0.000	0.000	0.000	0.000	0.000	0.000
88	A	88	TRP	0	0.037	0.023	24.526	0.010	0.010	0.000	0.000	0.000	0.000
89	A	89	GLU	-1	-0.888	-0.936	23.525	-0.057	-0.057	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.015	-0.016	23.112	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	GLN	0	-0.011	0.016	21.852	-0.022	-0.022	0.000	0.000	0.000	0.000
92	A	92	LEU	0	0.030	0.005	24.912	0.011	0.011	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.004	0.003	26.919	0.009	0.009	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.041	-0.005	23.811	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	95	PRO	0	0.005	0.011	22.800	0.005	0.005	0.000	0.000	0.000	0.000
96	A	96	HIS	0	0.045	0.017	26.056	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	97	PRO	0	0.024	0.017	27.726	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	98	ALA	0	0.026	0.017	28.742	-0.004	-0.004	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.012	0.012	30.512	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.077	-0.019	25.232	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.893	0.956	29.203	0.114	0.114	0.000	0.000	0.000	0.000
102	A	102	GLN	0	-0.057	-0.035	29.685	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	103	LYS	1	0.809	0.909	26.672	0.162	0.162	0.000	0.000	0.000	0.000
104	A	104	LYS	1	0.812	0.906	29.285	0.133	0.133	0.000	0.000	0.000	0.000
105	A	105	SER	0	-0.044	-0.029	25.427	0.005	0.005	0.000	0.000	0.000	0.000
106	A	106	VAL	0	-0.027	-0.014	23.131	-0.007	-0.007	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.002	-0.004	17.575	0.001	0.001	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.038	-0.009	17.637	-0.005	-0.005	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.039	-0.019	12.821	-0.017	-0.017	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.833	-0.922	10.817	-0.487	-0.487	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.001	-0.011	8.836	-0.192	-0.192	0.000	0.000	0.000	0.000
112	A	112	GLY	0	0.069	0.033	9.019	0.006	0.006	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.951	-0.955	2.551	-3.853	-2.058	1.295	-1.331	-1.758	-0.017
114	A	114	ALA	0	0.037	0.018	4.474	-1.022	-0.933	-0.001	-0.013	-0.075	0.000
115	A	115	TYR	0	0.025	-0.008	6.700	0.081	0.081	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.012	-0.031	6.211	-0.214	-0.214	0.000	0.000	0.000	0.000
117	A	117	SER	0	0.046	0.029	2.830	1.257	2.804	0.342	-0.790	-1.099	-0.008
118	A	118	VAL	0	0.028	0.029	4.486	-0.842	-0.767	-0.001	-0.016	-0.058	0.000
119	A	119	PRO	0	-0.011	0.008	7.650	0.333	0.333	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.021	-0.009	9.872	-0.052	-0.052	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.768	-0.894	13.236	0.077	0.077	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.971	0.968	14.319	-0.056	-0.056	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.820	-0.895	16.719	0.131	0.131	0.000	0.000	0.000	0.000
124	A	124	PHE	0	-0.005	-0.010	18.580	0.008	0.008	0.000	0.000	0.000	0.000
125	A	125	ARG	1	0.837	0.928	11.235	-0.305	-0.305	0.000	0.000	0.000	0.000
126	A	126	LYS	1	0.889	0.967	17.459	-0.100	-0.100	0.000	0.000	0.000	0.000
127	A	127	TYR	0	0.033	0.010	20.607	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.089	-0.063	16.738	0.020	0.020	0.000	0.000	0.000	0.000
129	A	129	ALA	0	0.013	0.018	18.897	0.041	0.041	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.006	-0.012	15.628	-0.021	-0.021	0.000	0.000	0.000	0.000
131	A	131	THR	0	0.024	-0.007	21.297	0.010	0.010	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.039	-0.013	18.927	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.016	-0.005	22.770	-0.012	-0.012	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.019	-0.040	26.229	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	ILE	0	0.030	-0.001	28.898	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.023	0.022	31.757	-0.012	-0.012	0.000	0.000	0.000	0.000
137	A	137	ASN	0	-0.100	-0.040	32.781	-0.007	-0.007	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.890	-0.942	33.914	0.116	0.116	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.024	-0.004	29.281	0.001	0.001	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.034	0.034	28.177	0.005	0.005	0.000	0.000	0.000	0.000
141	A	141	GLY	0	0.005	0.002	26.238	0.009	0.009	0.000	0.000	0.000	0.000
142	A	142	ILE	0	0.002	-0.009	20.048	0.000	0.000	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.822	0.901	21.468	-0.213	-0.213	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.006	-0.042	14.880	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	GLN	0	0.030	0.018	15.370	-0.093	-0.093	0.000	0.000	0.000	0.000
146	A	146	TYR	0	0.021	0.005	11.796	0.054	0.054	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.030	-0.035	9.617	-0.301	-0.301	0.000	0.000	0.000	0.000
148	A	148	VAL	0	-0.028	0.011	6.566	-0.155	-0.155	0.000	0.000	0.000	0.000
149	A	149	LEU	0	-0.009	0.002	9.935	0.019	0.019	0.000	0.000	0.000	0.000
150	A	150	PRO	0	0.010	0.017	11.116	0.082	0.082	0.000	0.000	0.000	0.000
151	A	151	MET	0	0.005	0.009	12.762	-0.105	-0.105	0.000	0.000	0.000	0.000
152	A	152	GLY	0	0.008	0.003	14.208	0.004	0.004	0.000	0.000	0.000	0.000
153	A	153	TRP	0	-0.036	-0.012	15.905	-0.026	-0.026	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.789	0.875	17.835	-0.064	-0.064	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.059	0.030	18.521	-0.021	-0.021	0.000	0.000	0.000	0.000
156	A	156	SER	0	-0.039	-0.033	13.660	-0.035	-0.035	0.000	0.000	0.000	0.000
157	A	157	PRO	0	0.048	0.021	14.297	-0.049	-0.049	0.000	0.000	0.000	0.000
158	A	158	ALA	0	0.047	0.028	16.099	-0.044	-0.044	0.000	0.000	0.000	0.000
159	A	159	ILE	0	0.014	0.000	13.676	-0.030	-0.030	0.000	0.000	0.000	0.000
160	A	160	PHE	0	0.031	0.030	10.030	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.002	0.009	12.860	-0.065	-0.065	0.000	0.000	0.000	0.000
162	A	162	CYS	0	-0.048	-0.006	15.775	-0.026	-0.026	0.000	0.000	0.000	0.000
163	A	163	SER	0	0.005	-0.019	11.591	-0.012	-0.012	0.000	0.000	0.000	0.000
164	A	164	MET	0	0.025	0.015	9.693	-0.053	-0.053	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.025	-0.025	12.802	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.857	0.911	14.721	0.232	0.232	0.000	0.000	0.000	0.000
167	A	167	ILE	0	-0.011	0.009	9.231	0.012	0.012	0.000	0.000	0.000	0.000
168	A	168	LEU	0	0.007	-0.002	13.320	0.000	0.000	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.849	-0.900	15.313	-0.209	-0.209	0.000	0.000	0.000	0.000
170	A	170	PRO	0	-0.035	-0.020	16.037	0.030	0.030	0.000	0.000	0.000	0.000
171	A	171	PHE	0	0.063	0.025	15.935	0.018	0.018	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.889	0.930	18.049	0.315	0.315	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.853	0.908	20.822	0.230	0.230	0.000	0.000	0.000	0.000
174	A	174	GLN	0	-0.042	-0.017	18.816	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.015	0.013	19.734	0.023	0.023	0.000	0.000	0.000	0.000
176	A	176	PRO	0	0.022	0.016	23.185	-0.005	-0.005	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.906	-0.949	25.800	-0.188	-0.188	0.000	0.000	0.000	0.000
178	A	178	ILE	0	-0.072	-0.038	20.827	0.003	0.003	0.000	0.000	0.000	0.000
179	A	179	VAL	0	0.000	0.008	22.972	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.007	-0.014	17.197	-0.016	-0.016	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.011	0.011	19.670	0.013	0.013	0.000	0.000	0.000	0.000
182	A	182	GLN	0	0.029	0.026	14.997	-0.014	-0.014	0.000	0.000	0.000	0.000
183	A	183	TYR	0	-0.051	-0.065	16.183	0.043	0.043	0.000	0.000	0.000	0.000
184	A	184	MET	0	-0.047	-0.025	11.064	0.014	0.014	0.000	0.000	0.000	0.000
185	A	185	ASP	-1	-0.870	-0.944	12.007	-0.219	-0.219	0.000	0.000	0.000	0.000
186	A	186	ASP	-1	-0.789	-0.881	13.096	-0.300	-0.300	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.030	-0.018	12.504	-0.013	-0.013	0.000	0.000	0.000	0.000
188	A	188	TYR	0	0.052	0.032	15.782	-0.010	-0.010	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.005	-0.012	16.809	-0.016	-0.016	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.051	0.029	19.939	0.012	0.012	0.000	0.000	0.000	0.000
191	A	191	SER	0	-0.002	-0.002	23.667	-0.004	-0.004	0.000	0.000	0.000	0.000
192	A	192	ASP	-1	-0.761	-0.880	25.919	-0.142	-0.142	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.011	-0.003	25.080	0.010	0.010	0.000	0.000	0.000	0.000
194	A	194	GLU	-1	-0.792	-0.878	28.132	-0.132	-0.132	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.058	0.021	26.203	-0.014	-0.014	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.007	0.008	24.623	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	197	GLN	0	0.032	0.022	23.889	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	198	HIS	0	0.001	0.001	22.111	-0.023	-0.023	0.000	0.000	0.000	0.000
199	A	199	ARG	1	0.954	0.965	20.285	0.178	0.178	0.000	0.000	0.000	0.000
200	A	200	THR	0	-0.017	-0.014	19.045	-0.031	-0.031	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.816	0.878	18.633	0.248	0.248	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.014	0.008	15.601	-0.039	-0.039	0.000	0.000	0.000	0.000
203	A	203	GLU	-1	-0.786	-0.882	14.346	-0.577	-0.577	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.881	-0.909	13.853	-0.386	-0.386	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.001	0.005	13.010	-0.059	-0.059	0.000	0.000	0.000	0.000
206	A	206	ARG	1	0.758	0.818	10.394	0.513	0.513	0.000	0.000	0.000	0.000
207	A	207	GLN	0	-0.014	-0.011	9.032	-0.183	-0.183	0.000	0.000	0.000	0.000
208	A	208	HIS	0	-0.054	-0.037	9.807	-0.075	-0.075	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.012	-0.006	7.766	-0.049	-0.049	0.000	0.000	0.000	0.000
210	A	210	LEU	0	0.019	0.022	4.059	-0.515	-0.373	0.000	-0.015	-0.127	0.000
211	A	211	ARG	1	0.887	0.954	5.557	0.446	0.446	0.000	0.000	0.000	0.000
212	A	212	TRP	0	-0.011	0.002	7.263	0.141	0.141	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.018	0.014	2.946	-0.159	0.225	0.146	-0.196	-0.334	0.000
214	A	214	PHE	0	-0.037	-0.017	2.641	-5.133	-2.829	1.005	-1.597	-1.713	-0.020
215	A	215	THR	0	-0.042	-0.044	2.426	0.168	0.704	1.344	-0.413	-1.468	-0.001
216	A	216	THR	0	0.020	-0.002	4.936	0.367	0.373	-0.001	-0.005	0.000	0.000
217	A	217	PRO	0	-0.013	0.003	7.796	0.131	0.131	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.722	-0.845	10.245	-0.452	-0.452	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.889	0.935	13.155	0.221	0.221	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.879	0.944	12.775	0.223	0.223	0.000	0.000	0.000	0.000
221	A	221	HIS	0	0.000	0.012	14.162	0.031	0.031	0.000	0.000	0.000	0.000
222	A	222	GLN	0	-0.023	0.011	15.635	0.063	0.063	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.878	0.915	17.395	0.268	0.268	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.902	-0.949	21.723	-0.182	-0.182	0.000	0.000	0.000	0.000
225	A	225	PRO	0	0.001	0.020	24.734	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	226	PRO	0	-0.042	-0.009	27.168	0.006	0.006	0.000	0.000	0.000	0.000
227	A	227	PHE	0	0.034	-0.006	22.007	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.025	-0.008	21.211	0.013	0.013	0.000	0.000	0.000	0.000
229	A	229	TRP	0	0.041	0.005	19.503	-0.015	-0.015	0.000	0.000	0.000	0.000
230	A	230	MET	0	-0.046	-0.030	20.121	0.013	0.013	0.000	0.000	0.000	0.000
231	A	231	GLY	0	-0.020	0.003	21.841	0.016	0.016	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.008	-0.021	24.530	0.020	0.020	0.000	0.000	0.000	0.000
233	A	233	GLU	-1	-0.847	-0.898	25.031	-0.092	-0.092	0.000	0.000	0.000	0.000
234	A	234	LEU	0	-0.022	-0.019	23.914	0.006	0.006	0.000	0.000	0.000	0.000
235	A	235	HIS	0	-0.018	-0.024	27.569	-0.009	-0.009	0.000	0.000	0.000	0.000
236	A	236	PRO	0	0.026	0.013	30.427	-0.004	-0.004	0.000	0.000	0.000	0.000
237	A	237	ASP	-1	-0.877	-0.935	31.558	-0.093	-0.093	0.000	0.000	0.000	0.000
238	A	238	LYS	1	0.830	0.914	33.134	0.073	0.073	0.000	0.000	0.000	0.000
239	A	239	TRP	0	-0.012	0.001	29.941	-0.007	-0.007	0.000	0.000	0.000	0.000
240	A	240	THR	0	0.004	-0.018	30.358	0.009	0.009	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.018	-0.001	29.118	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	242	GLN	0	0.000	0.012	23.018	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	PRO	0	0.038	-0.001	28.570	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	ILE	0	0.019	0.023	28.335	0.003	0.003	0.000	0.000	0.000	0.000
245	A	245	VAL	0	0.004	0.002	28.368	0.007	0.007	0.000	0.000	0.000	0.000
246	A	246	LEU	0	-0.004	0.005	28.485	0.003	0.003	0.000	0.000	0.000	0.000
247	A	247	PRO	0	-0.050	-0.033	27.203	0.001	0.001	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.887	-0.936	29.885	0.017	0.017	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.771	0.874	27.856	-0.078	-0.078	0.000	0.000	0.000	0.000
250	A	250	ASP	-1	-0.822	-0.890	33.174	0.047	0.047	0.000	0.000	0.000	0.000
251	A	251	SER	0	-0.043	-0.026	32.517	0.000	0.000	0.000	0.000	0.000	0.000
252	A	252	TRP	0	0.018	0.011	30.389	0.009	0.009	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.002	-0.029	28.579	0.007	0.007	0.000	0.000	0.000	0.000
254	A	254	VAL	0	0.038	0.022	28.380	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	255	ASN	0	-0.005	-0.007	22.943	0.001	0.001	0.000	0.000	0.000	0.000
256	A	256	ASP	-1	-0.817	-0.869	25.375	0.089	0.089	0.000	0.000	0.000	0.000
257	A	257	ILE	0	0.070	0.034	27.574	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.037	-0.026	24.546	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.856	0.933	20.929	-0.120	-0.120	0.000	0.000	0.000	0.000
260	A	260	LEU	0	0.012	0.024	25.590	-0.010	-0.010	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.035	0.010	28.811	-0.008	-0.008	0.000	0.000	0.000	0.000
262	A	262	GLY	0	-0.015	-0.005	25.809	-0.007	-0.007	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.876	0.932	25.484	0.001	0.001	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.028	0.015	26.899	-0.008	-0.008	0.000	0.000	0.000	0.000
265	A	265	ASN	0	0.003	-0.009	28.623	-0.006	-0.006	0.000	0.000	0.000	0.000
266	A	266	TRP	0	-0.023	0.014	25.414	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.070	0.030	27.887	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	268	SER	0	-0.055	-0.038	30.498	-0.003	-0.003	0.000	0.000	0.000	0.000
269	A	269	GLN	0	-0.068	-0.032	28.002	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	270	ILE	0	-0.056	-0.021	29.929	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	271	TYR	0	0.002	-0.002	32.272	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.013	-0.002	35.810	0.003	0.003	0.000	0.000	0.000	0.000
273	A	273	GLY	0	0.010	0.000	38.924	0.001	0.001	0.000	0.000	0.000	0.000
274	A	274	ILE	0	0.037	0.044	33.704	0.004	0.004	0.000	0.000	0.000	0.000
275	A	275	LYS	1	0.774	0.882	37.007	0.008	0.008	0.000	0.000	0.000	0.000
276	A	276	VAL	0	0.077	0.048	32.508	0.002	0.002	0.000	0.000	0.000	0.000
277	A	277	ARG	1	0.953	0.982	35.750	-0.005	-0.005	0.000	0.000	0.000	0.000
278	A	278	GLN	0	0.012	0.006	38.594	0.005	0.005	0.000	0.000	0.000	0.000
279	A	279	LEU	0	0.046	0.017	33.670	0.004	0.004	0.000	0.000	0.000	0.000
280	A	280	CYS	0	-0.079	-0.050	34.078	0.005	0.005	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.771	0.870	35.469	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	282	LEU	0	0.032	0.029	35.743	0.003	0.003	0.000	0.000	0.000	0.000
283	A	283	LEU	0	-0.009	0.008	31.002	0.005	0.005	0.000	0.000	0.000	0.000
284	A	284	ARG	1	0.910	0.963	34.633	-0.025	-0.025	0.000	0.000	0.000	0.000
285	A	285	GLY	0	0.080	0.044	36.618	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	THR	0	-0.107	-0.040	33.247	0.005	0.005	0.000	0.000	0.000	0.000
287	A	287	LYS	1	0.823	0.885	33.270	-0.071	-0.071	0.000	0.000	0.000	0.000
288	A	288	ALA	0	0.000	0.010	29.443	0.008	0.008	0.000	0.000	0.000	0.000
289	A	289	LEU	0	0.026	0.014	23.214	-0.007	-0.007	0.000	0.000	0.000	0.000
290	A	290	THR	0	-0.015	-0.021	26.478	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.799	-0.868	28.752	0.077	0.077	0.000	0.000	0.000	0.000
292	A	292	VAL	0	0.034	0.000	32.138	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	293	VAL	0	-0.038	-0.023	33.396	-0.002	-0.002	0.000	0.000	0.000	0.000
294	A	294	PRO	0	0.005	0.015	35.626	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.000	-0.004	35.394	0.000	0.000	0.000	0.000	0.000	0.000
296	A	296	THR	0	-0.020	-0.035	39.118	0.000	0.000	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.870	-0.930	42.170	0.017	0.017	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.772	-0.875	43.529	0.020	0.020	0.000	0.000	0.000	0.000
299	A	299	ALA	0	-0.057	-0.034	38.431	-0.002	-0.002	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.875	-0.943	38.934	0.025	0.025	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.035	0.033	40.495	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.744	-0.884	37.779	0.010	0.010	0.000	0.000	0.000	0.000
303	A	303	LEU	0	-0.056	-0.020	34.095	-0.003	-0.003	0.000	0.000	0.000	0.000
304	A	304	ALA	0	0.011	0.000	37.372	-0.003	-0.003	0.000	0.000	0.000	0.000
305	A	305	GLU	-1	-0.892	-0.957	39.927	-0.002	-0.002	0.000	0.000	0.000	0.000
306	A	306	ASN	0	-0.055	-0.061	35.315	-0.007	-0.007	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.864	0.916	33.359	-0.018	-0.018	0.000	0.000	0.000	0.000
308	A	308	GLU	-1	-0.817	-0.877	36.902	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	309	ILE	0	-0.013	-0.006	37.200	-0.003	-0.003	0.000	0.000	0.000	0.000
310	A	310	LEU	0	-0.050	-0.040	32.191	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	311	LYS	1	0.770	0.878	34.725	0.006	0.006	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.946	-0.954	37.247	-0.033	-0.033	0.000	0.000	0.000	0.000
313	A	313	PRO	0	0.001	-0.006	35.831	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	314	VAL	0	0.003	0.012	34.165	-0.002	-0.002	0.000	0.000	0.000	0.000
315	A	315	HIS	0	-0.010	-0.002	33.993	-0.008	-0.008	0.000	0.000	0.000	0.000
316	A	316	GLY	0	0.027	0.016	34.829	0.005	0.005	0.000	0.000	0.000	0.000
317	A	317	VAL	0	-0.016	-0.007	35.080	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	318	TYR	0	-0.019	-0.024	29.208	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	319	TYR	0	-0.005	0.001	33.263	0.007	0.007	0.000	0.000	0.000	0.000
320	A	320	ASP	-1	-0.771	-0.897	34.720	-0.090	-0.090	0.000	0.000	0.000	0.000
321	A	321	PRO	0	-0.012	-0.007	35.054	0.005	0.005	0.000	0.000	0.000	0.000
322	A	322	SER	0	-0.095	-0.039	38.172	0.004	0.004	0.000	0.000	0.000	0.000
323	A	323	LYS	1	0.858	0.932	41.056	0.075	0.075	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.773	-0.880	41.936	-0.058	-0.058	0.000	0.000	0.000	0.000
325	A	325	LEU	0	-0.052	-0.006	38.642	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	326	ILE	0	-0.005	0.005	42.837	0.003	0.003	0.000	0.000	0.000	0.000
327	A	327	ALA	0	0.014	0.006	43.474	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	328	GLU	-1	-0.840	-0.893	45.090	-0.036	-0.036	0.000	0.000	0.000	0.000
329	A	329	ILE	0	0.007	-0.004	46.505	0.000	0.000	0.000	0.000	0.000	0.000
330	A	330	GLN	0	0.044	0.044	48.100	0.001	0.001	0.000	0.000	0.000	0.000
331	A	331	LYS	1	0.874	0.938	49.993	0.017	0.017	0.000	0.000	0.000	0.000
332	A	332	GLN	0	0.018	0.005	48.357	0.001	0.001	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.049	0.027	52.453	0.001	0.001	0.000	0.000	0.000	0.000
334	A	334	GLN	0	0.001	-0.018	51.894	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.053	0.033	51.569	0.000	0.000	0.000	0.000	0.000	0.000
336	A	336	GLN	0	-0.054	-0.022	47.378	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	337	TRP	0	0.021	0.016	47.388	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	338	THR	0	-0.052	-0.061	45.115	0.001	0.001	0.000	0.000	0.000	0.000
339	A	339	TYR	0	-0.036	-0.040	38.651	0.001	0.001	0.000	0.000	0.000	0.000
340	A	340	GLN	0	-0.004	-0.005	42.453	0.000	0.000	0.000	0.000	0.000	0.000
341	A	341	ILE	0	0.027	0.015	38.889	0.001	0.001	0.000	0.000	0.000	0.000
342	A	342	TYR	0	-0.015	-0.029	40.508	-0.003	-0.003	0.000	0.000	0.000	0.000
343	A	343	GLN	0	0.044	0.006	38.906	-0.004	-0.004	0.000	0.000	0.000	0.000
344	A	344	GLU	-1	-0.828	-0.895	42.777	-0.063	-0.063	0.000	0.000	0.000	0.000
345	A	345	PRO	0	0.024	-0.003	44.665	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	346	PHE	0	0.000	-0.002	45.280	-0.001	-0.001	0.000	0.000	0.000	0.000
347	A	347	LYS	1	0.860	0.937	40.894	0.060	0.060	0.000	0.000	0.000	0.000
348	A	348	ASN	0	-0.030	-0.025	40.116	-0.002	-0.002	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.009	0.020	35.832	-0.003	-0.003	0.000	0.000	0.000	0.000
350	A	350	LYS	1	0.900	0.915	34.134	0.053	0.053	0.000	0.000	0.000	0.000
351	A	351	THR	0	-0.029	-0.028	37.580	0.003	0.003	0.000	0.000	0.000	0.000
352	A	352	GLY	0	0.030	0.035	38.581	-0.001	-0.001	0.000	0.000	0.000	0.000
353	A	353	LYS	1	0.878	0.924	40.540	0.023	0.023	0.000	0.000	0.000	0.000
354	A	354	TYR	0	-0.080	-0.064	39.794	0.001	0.001	0.000	0.000	0.000	0.000
355	A	355	ALA	0	0.024	0.012	43.909	0.001	0.001	0.000	0.000	0.000	0.000
356	A	356	ARG	1	0.766	0.887	45.143	0.023	0.023	0.000	0.000	0.000	0.000
357	A	357	MET	0	0.002	0.010	46.867	0.001	0.001	0.000	0.000	0.000	0.000
358	A	358	LYS	1	0.910	0.935	42.234	0.014	0.014	0.000	0.000	0.000	0.000
359	A	359	GLY	0	0.045	0.023	48.893	-0.001	-0.001	0.000	0.000	0.000	0.000
360	A	360	ALA	0	0.028	0.038	52.511	0.000	0.000	0.000	0.000	0.000	0.000
361	A	361	HIS	0	0.059	0.035	56.031	0.000	0.000	0.000	0.000	0.000	0.000
362	A	362	THR	0	-0.016	-0.001	53.462	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	363	ASN	0	0.031	0.016	56.431	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	ASP	-1	-0.796	-0.886	55.378	-0.018	-0.018	0.000	0.000	0.000	0.000
365	A	365	VAL	0	0.045	0.032	54.726	-0.002	-0.002	0.000	0.000	0.000	0.000
366	A	366	LYS	1	0.901	0.981	53.664	0.016	0.016	0.000	0.000	0.000	0.000
367	A	367	GLN	0	0.022	-0.001	51.095	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	368	LEU	0	0.032	0.024	49.887	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	369	THR	0	0.018	-0.006	49.733	-0.002	-0.002	0.000	0.000	0.000	0.000
370	A	370	GLU	-1	-0.854	-0.936	47.573	-0.022	-0.022	0.000	0.000	0.000	0.000
371	A	371	ALA	0	-0.076	-0.039	45.620	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	372	VAL	0	0.049	0.024	44.885	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	373	GLN	0	0.021	0.014	44.909	-0.002	-0.002	0.000	0.000	0.000	0.000
374	A	374	LYS	1	0.915	0.978	41.242	0.026	0.026	0.000	0.000	0.000	0.000
375	A	375	ILE	0	0.051	0.029	40.317	-0.003	-0.003	0.000	0.000	0.000	0.000
376	A	376	ALA	0	0.005	0.013	40.586	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	377	THR	0	-0.018	-0.017	37.299	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	378	GLU	-1	-0.760	-0.830	36.064	-0.054	-0.054	0.000	0.000	0.000	0.000
379	A	379	SER	0	-0.009	-0.021	35.715	-0.005	-0.005	0.000	0.000	0.000	0.000
380	A	380	ILE	0	-0.026	-0.005	36.244	-0.005	-0.005	0.000	0.000	0.000	0.000
381	A	381	VAL	0	-0.051	-0.025	31.380	-0.005	-0.005	0.000	0.000	0.000	0.000
382	A	382	ILE	0	-0.046	-0.014	31.526	-0.007	-0.007	0.000	0.000	0.000	0.000
383	A	383	TRP	0	-0.023	-0.029	32.374	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	384	GLY	0	0.015	0.019	34.913	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	385	LYS	1	0.833	0.914	35.865	0.067	0.067	0.000	0.000	0.000	0.000
386	A	386	THR	0	0.033	0.010	39.638	0.000	0.000	0.000	0.000	0.000	0.000
387	A	387	PRO	0	-0.061	-0.029	42.035	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	388	LYS	1	0.836	0.910	44.010	0.049	0.049	0.000	0.000	0.000	0.000
389	A	389	PHE	0	0.002	-0.018	44.609	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	390	LYS	1	0.897	0.965	49.014	0.040	0.040	0.000	0.000	0.000	0.000
391	A	391	LEU	0	0.011	-0.004	49.994	0.000	0.000	0.000	0.000	0.000	0.000
392	A	392	PRO	0	0.027	0.030	52.476	0.001	0.001	0.000	0.000	0.000	0.000
393	A	393	ILE	0	-0.021	-0.024	55.549	0.002	0.002	0.000	0.000	0.000	0.000
394	A	394	GLN	0	0.061	0.027	57.880	-0.002	-0.002	0.000	0.000	0.000	0.000
395	A	395	LYS	1	0.880	0.919	56.789	0.030	0.030	0.000	0.000	0.000	0.000
396	A	396	GLU	-1	-0.868	-0.917	61.250	-0.019	-0.019	0.000	0.000	0.000	0.000
397	A	397	THR	0	-0.047	-0.025	61.018	0.001	0.001	0.000	0.000	0.000	0.000
398	A	398	TRP	0	-0.010	-0.011	55.026	0.000	0.000	0.000	0.000	0.000	0.000
399	A	399	GLU	-1	-0.851	-0.912	60.213	-0.022	-0.022	0.000	0.000	0.000	0.000
400	A	400	ALA	0	0.031	0.026	63.048	0.000	0.000	0.000	0.000	0.000	0.000
401	A	401	TRP	0	-0.025	-0.005	57.199	0.001	0.001	0.000	0.000	0.000	0.000
402	A	402	TRP	0	-0.109	-0.082	59.043	0.001	0.001	0.000	0.000	0.000	0.000
403	A	403	THR	0	-0.040	-0.028	60.676	0.000	0.000	0.000	0.000	0.000	0.000
404	A	404	GLU	-1	-0.791	-0.868	64.035	-0.014	-0.014	0.000	0.000	0.000	0.000
405	A	405	TYR	0	-0.043	-0.010	56.847	0.001	0.001	0.000	0.000	0.000	0.000
406	A	406	TRP	0	0.030	0.003	58.466	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	407	GLN	0	-0.068	-0.021	55.370	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	408	ALA	0	0.040	0.012	56.171	-0.001	-0.001	0.000	0.000	0.000	0.000
409	A	409	THR	0	-0.020	-0.016	54.100	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	410	TRP	0	0.036	0.009	48.498	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	411	ILE	0	-0.029	-0.008	50.934	-0.001	-0.001	0.000	0.000	0.000	0.000
412	A	412	PRO	0	-0.006	-0.002	47.129	0.000	0.000	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.811	-0.897	49.763	-0.043	-0.043	0.000	0.000	0.000	0.000
414	A	414	TRP	0	-0.001	0.001	50.344	-0.001	-0.001	0.000	0.000	0.000	0.000
415	A	415	GLU	-1	-0.907	-0.952	52.750	-0.036	-0.036	0.000	0.000	0.000	0.000
416	A	416	PHE	0	-0.007	-0.010	54.393	0.000	0.000	0.000	0.000	0.000	0.000
417	A	417	VAL	0	0.016	0.014	52.758	0.000	0.000	0.000	0.000	0.000	0.000
418	A	418	ASN	0	0.006	-0.001	56.062	0.001	0.001	0.000	0.000	0.000	0.000
419	A	419	THR	0	-0.033	-0.030	54.259	0.000	0.000	0.000	0.000	0.000	0.000
420	A	420	PRO	0	-0.013	0.005	56.400	0.000	0.000	0.000	0.000	0.000	0.000
421	A	421	PRO	0	-0.006	0.001	55.245	0.000	0.000	0.000	0.000	0.000	0.000
422	A	422	LEU	0	0.008	-0.005	56.678	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	423	VAL	0	-0.027	-0.018	55.347	0.001	0.001	0.000	0.000	0.000	0.000
424	A	424	LYS	1	0.885	0.934	58.674	0.014	0.014	0.000	0.000	0.000	0.000
425	A	425	LEU	0	0.058	0.038	61.951	0.000	0.000	0.000	0.000	0.000	0.000
426	A	426	TRP	0	-0.049	-0.032	60.366	0.001	0.001	0.000	0.000	0.000	0.000
427	A	427	TYR	0	-0.009	-0.023	64.266	0.000	0.000	0.000	0.000	0.000	0.000
428	A	428	GLN	0	-0.027	-0.025	66.781	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	429	LEU	0	-0.018	0.005	68.344	0.000	0.000	0.000	0.000	0.000	0.000
430	A	430	GLU	-1	-0.893	-0.961	71.134	-0.011	-0.011	0.000	0.000	0.000	0.000
431	A	431	LYS	1	0.792	0.870	70.599	0.014	0.014	0.000	0.000	0.000	0.000
432	A	432	GLU	-1	-0.932	-0.968	74.729	-0.010	-0.010	0.000	0.000	0.000	0.000
433	A	433	PRO	0	-0.049	-0.023	78.409	0.000	0.000	0.000	0.000	0.000	0.000
434	A	434	ILE	0	0.024	0.021	78.114	0.000	0.000	0.000	0.000	0.000	0.000
435	A	435	ILE	0	-0.012	-0.011	82.069	0.000	0.000	0.000	0.000	0.000	0.000
436	A	436	GLY	0	0.031	0.022	85.880	0.000	0.000	0.000	0.000	0.000	0.000
437	A	437	ALA	0	-0.020	0.001	82.439	0.000	0.000	0.000	0.000	0.000	0.000
438	A	438	GLU	-1	-0.808	-0.867	84.029	-0.005	-0.005	0.000	0.000	0.000	0.000
439	A	439	THR	0	-0.001	-0.032	82.828	0.000	0.000	0.000	0.000	0.000	0.000
440	A	440	PHE	0	-0.038	-0.018	80.226	0.000	0.000	0.000	0.000	0.000	0.000
441	A	441	TYR	0	0.025	0.019	80.196	0.000	0.000	0.000	0.000	0.000	0.000
442	A	442	VAL	0	-0.025	-0.023	75.860	0.000	0.000	0.000	0.000	0.000	0.000
443	A	443	ASP	-1	-0.788	-0.898	76.827	-0.003	-0.003	0.000	0.000	0.000	0.000
444	A	444	GLY	0	-0.002	-0.027	75.522	0.000	0.000	0.000	0.000	0.000	0.000
445	A	445	ALA	0	-0.003	0.015	74.942	0.000	0.000	0.000	0.000	0.000	0.000
446	A	446	ALA	0	-0.002	-0.025	72.280	0.000	0.000	0.000	0.000	0.000	0.000
447	A	447	ASN	0	-0.009	-0.005	73.883	0.000	0.000	0.000	0.000	0.000	0.000
448	A	448	ARG	1	0.901	0.921	69.759	-0.001	-0.001	0.000	0.000	0.000	0.000
449	A	449	GLU	-1	-0.908	-0.938	70.679	0.005	0.005	0.000	0.000	0.000	0.000
450	A	450	THR	0	-0.030	-0.014	72.973	0.000	0.000	0.000	0.000	0.000	0.000
451	A	451	LYS	1	0.826	0.912	65.316	-0.004	-0.004	0.000	0.000	0.000	0.000
452	A	452	LEU	0	0.007	0.021	71.557	0.000	0.000	0.000	0.000	0.000	0.000
453	A	453	GLY	0	0.023	-0.003	74.965	0.000	0.000	0.000	0.000	0.000	0.000
454	A	454	LYS	1	0.825	0.945	76.105	0.000	0.000	0.000	0.000	0.000	0.000
455	A	455	ALA	0	0.035	0.033	75.453	0.000	0.000	0.000	0.000	0.000	0.000
456	A	456	GLY	0	0.025	-0.006	77.523	0.000	0.000	0.000	0.000	0.000	0.000
457	A	457	TYR	0	-0.051	-0.058	79.605	0.000	0.000	0.000	0.000	0.000	0.000
458	A	458	VAL	0	-0.016	-0.003	82.116	0.000	0.000	0.000	0.000	0.000	0.000
459	A	459	THR	0	-0.044	-0.032	84.287	0.000	0.000	0.000	0.000	0.000	0.000
460	A	460	ASP	-1	-0.767	-0.868	86.548	-0.005	-0.005	0.000	0.000	0.000	0.000
461	A	461	ARG	1	0.801	0.907	87.020	0.006	0.006	0.000	0.000	0.000	0.000
462	A	462	GLY	0	0.006	0.011	90.491	0.000	0.000	0.000	0.000	0.000	0.000
463	A	463	ARG	1	0.735	0.856	84.452	0.005	0.005	0.000	0.000	0.000	0.000
464	A	464	GLN	0	-0.001	-0.013	86.475	0.000	0.000	0.000	0.000	0.000	0.000
465	A	465	LYS	1	0.815	0.912	81.064	0.003	0.003	0.000	0.000	0.000	0.000
466	A	466	VAL	0	0.009	0.002	81.640	0.000	0.000	0.000	0.000	0.000	0.000
467	A	467	VAL	0	-0.011	0.000	78.375	0.000	0.000	0.000	0.000	0.000	0.000
468	A	468	PRO	0	-0.004	0.009	79.012	0.000	0.000	0.000	0.000	0.000	0.000
469	A	469	LEU	0	-0.011	-0.010	73.488	0.000	0.000	0.000	0.000	0.000	0.000
470	A	470	THR	0	0.034	0.002	72.753	0.000	0.000	0.000	0.000	0.000	0.000
471	A	471	ASP	-1	-0.811	-0.889	66.740	0.003	0.003	0.000	0.000	0.000	0.000
472	A	472	THR	0	-0.039	-0.025	68.838	-0.001	-0.001	0.000	0.000	0.000	0.000
473	A	473	THR	0	0.012	-0.011	66.024	0.000	0.000	0.000	0.000	0.000	0.000
474	A	474	ASN	0	0.040	0.016	69.269	0.000	0.000	0.000	0.000	0.000	0.000
475	A	475	GLN	0	0.060	0.035	62.977	0.000	0.000	0.000	0.000	0.000	0.000
476	A	476	LYS	1	0.846	0.930	64.957	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	477	THR	0	-0.008	-0.010	68.281	0.000	0.000	0.000	0.000	0.000	0.000
478	A	478	GLU	-1	-0.763	-0.851	70.000	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	479	LEU	0	-0.009	0.000	65.514	0.000	0.000	0.000	0.000	0.000	0.000
480	A	480	GLN	0	0.007	0.000	70.177	0.000	0.000	0.000	0.000	0.000	0.000
481	A	481	ALA	0	0.011	0.013	72.615	0.000	0.000	0.000	0.000	0.000	0.000
482	A	482	ILE	0	0.030	0.011	70.891	0.000	0.000	0.000	0.000	0.000	0.000
483	A	483	HIS	0	-0.029	-0.026	71.539	-0.001	-0.001	0.000	0.000	0.000	0.000
484	A	484	LEU	0	-0.027	-0.006	73.647	0.000	0.000	0.000	0.000	0.000	0.000
485	A	485	ALA	0	0.034	0.020	77.213	0.000	0.000	0.000	0.000	0.000	0.000
486	A	486	LEU	0	-0.018	0.015	72.241	0.000	0.000	0.000	0.000	0.000	0.000
487	A	487	GLN	0	-0.028	-0.010	74.785	0.000	0.000	0.000	0.000	0.000	0.000
488	A	488	ASP	-1	-0.799	-0.854	77.667	-0.003	-0.003	0.000	0.000	0.000	0.000
489	A	489	SER	0	0.017	-0.023	79.158	0.000	0.000	0.000	0.000	0.000	0.000
490	A	490	GLY	0	0.009	0.003	80.677	0.000	0.000	0.000	0.000	0.000	0.000
491	A	491	LEU	0	0.003	-0.005	78.270	0.000	0.000	0.000	0.000	0.000	0.000
492	A	492	GLU	-1	-0.799	-0.883	78.566	-0.009	-0.009	0.000	0.000	0.000	0.000
493	A	493	VAL	0	-0.044	-0.031	77.368	0.000	0.000	0.000	0.000	0.000	0.000
494	A	494	ASN	0	0.003	0.007	78.606	-0.001	-0.001	0.000	0.000	0.000	0.000
495	A	495	ILE	0	0.007	-0.004	75.017	0.001	0.001	0.000	0.000	0.000	0.000
496	A	496	VAL	0	0.000	0.003	77.376	0.000	0.000	0.000	0.000	0.000	0.000
497	A	497	THR	0	-0.018	-0.018	73.338	0.001	0.001	0.000	0.000	0.000	0.000
498	A	498	ASP	-1	-0.828	-0.921	75.187	-0.004	-0.004	0.000	0.000	0.000	0.000
499	A	499	SER	0	-0.023	-0.032	70.014	0.000	0.000	0.000	0.000	0.000	0.000
500	A	500	GLN	0	0.020	-0.002	68.078	0.000	0.000	0.000	0.000	0.000	0.000
501	A	501	TYR	0	-0.036	-0.013	62.422	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	502	ALA	0	-0.003	-0.015	65.926	0.000	0.000	0.000	0.000	0.000	0.000
503	A	503	LEU	0	0.035	0.029	68.042	0.000	0.000	0.000	0.000	0.000	0.000
504	A	504	GLY	0	0.012	0.007	64.845	-0.001	-0.001	0.000	0.000	0.000	0.000
505	A	505	ILE	0	-0.057	-0.043	61.652	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	506	ILE	0	0.019	0.017	63.390	-0.001	-0.001	0.000	0.000	0.000	0.000
507	A	507	GLN	0	0.041	0.014	65.505	-0.001	-0.001	0.000	0.000	0.000	0.000
508	A	508	ALA	0	-0.092	-0.034	60.177	-0.001	-0.001	0.000	0.000	0.000	0.000
509	A	509	GLN	0	0.029	0.021	61.261	0.000	0.000	0.000	0.000	0.000	0.000
510	A	510	PRO	0	-0.018	0.013	59.975	-0.001	-0.001	0.000	0.000	0.000	0.000
511	A	511	ASP	-1	-0.706	-0.859	58.637	-0.014	-0.014	0.000	0.000	0.000	0.000
512	A	512	LYS	1	0.761	0.858	55.301	0.015	0.015	0.000	0.000	0.000	0.000
513	A	513	SER	0	0.032	-0.018	58.524	0.000	0.000	0.000	0.000	0.000	0.000
514	A	514	GLU	-1	-0.942	-0.964	53.281	-0.005	-0.005	0.000	0.000	0.000	0.000
515	A	515	SER	0	-0.060	-0.023	57.878	0.001	0.001	0.000	0.000	0.000	0.000
516	A	516	GLU	-1	-0.812	-0.905	61.558	-0.004	-0.004	0.000	0.000	0.000	0.000
517	A	517	LEU	0	-0.010	0.012	64.168	0.000	0.000	0.000	0.000	0.000	0.000
518	A	518	VAL	0	0.011	-0.005	62.929	0.000	0.000	0.000	0.000	0.000	0.000
519	A	519	SER	0	0.007	-0.004	62.304	-0.001	-0.001	0.000	0.000	0.000	0.000
520	A	520	GLN	0	-0.032	-0.023	64.441	0.000	0.000	0.000	0.000	0.000	0.000
521	A	521	ILE	0	-0.002	0.005	67.621	0.000	0.000	0.000	0.000	0.000	0.000
522	A	522	ILE	0	-0.021	-0.005	62.450	0.000	0.000	0.000	0.000	0.000	0.000
523	A	523	GLU	-1	-0.846	-0.926	66.708	-0.008	-0.008	0.000	0.000	0.000	0.000
524	A	524	GLN	0	-0.023	-0.007	68.637	0.000	0.000	0.000	0.000	0.000	0.000
525	A	525	LEU	0	-0.012	-0.011	68.010	0.000	0.000	0.000	0.000	0.000	0.000
526	A	526	ILE	0	-0.077	-0.035	65.321	-0.001	-0.001	0.000	0.000	0.000	0.000
527	A	527	LYS	1	0.802	0.897	69.856	0.007	0.007	0.000	0.000	0.000	0.000
528	A	528	LYS	1	0.796	0.924	73.433	0.007	0.007	0.000	0.000	0.000	0.000
529	A	529	GLU	-1	-0.921	-0.952	74.287	-0.010	-0.010	0.000	0.000	0.000	0.000
530	A	530	LYS	1	0.816	0.899	75.275	0.009	0.009	0.000	0.000	0.000	0.000
531	A	531	VAL	0	0.010	-0.015	73.392	0.001	0.001	0.000	0.000	0.000	0.000
532	A	532	TYR	0	0.019	0.046	74.153	0.000	0.000	0.000	0.000	0.000	0.000
533	A	533	LEU	0	-0.022	-0.023	70.666	0.001	0.001	0.000	0.000	0.000	0.000
534	A	534	ALA	0	0.022	0.024	73.797	0.000	0.000	0.000	0.000	0.000	0.000
535	A	535	TRP	0	-0.059	-0.055	72.993	0.000	0.000	0.000	0.000	0.000	0.000
536	A	536	VAL	0	0.007	-0.007	75.320	0.000	0.000	0.000	0.000	0.000	0.000
537	A	537	PRO	0	-0.050	-0.016	76.269	0.000	0.000	0.000	0.000	0.000	0.000
538	A	538	ALA	0	0.076	0.026	76.154	0.000	0.000	0.000	0.000	0.000	0.000
539	A	539	HIS	0	-0.074	-0.033	78.090	0.000	0.000	0.000	0.000	0.000	0.000
540	A	540	LYS	1	0.909	0.946	79.036	0.004	0.004	0.000	0.000	0.000	0.000
541	A	541	GLY	0	0.056	0.041	83.250	0.000	0.000	0.000	0.000	0.000	0.000
542	A	542	ILE	0	-0.001	0.009	82.294	0.000	0.000	0.000	0.000	0.000	0.000
543	A	543	GLY	0	0.044	0.016	85.142	0.000	0.000	0.000	0.000	0.000	0.000
544	A	544	GLY	0	0.005	0.003	85.611	0.000	0.000	0.000	0.000	0.000	0.000
545	A	545	ASN	0	-0.016	-0.023	79.720	0.000	0.000	0.000	0.000	0.000	0.000
546	A	546	GLU	-1	-0.925	-0.962	82.906	-0.002	-0.002	0.000	0.000	0.000	0.000
547	A	547	GLN	0	-0.008	-0.009	85.291	0.000	0.000	0.000	0.000	0.000	0.000
548	A	548	VAL	0	-0.007	0.013	80.973	0.000	0.000	0.000	0.000	0.000	0.000
549	A	549	ASP	-1	-0.768	-0.868	81.039	-0.001	-0.001	0.000	0.000	0.000	0.000
550	A	550	LYS	1	0.929	0.971	82.152	0.001	0.001	0.000	0.000	0.000	0.000
551	A	551	LEU	0	-0.008	0.009	84.419	0.000	0.000	0.000	0.000	0.000	0.000
552	A	552	VAL	0	-0.057	-0.031	79.082	0.000	0.000	0.000	0.000	0.000	0.000
553	A	553	SER	0	-0.105	-0.069	79.982	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:1:PRO)