FMO DATABASE

FMODB ID: 14GLZ

Calculation Name: 5CQR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CQR

Chain ID: A

ChEMBL ID:

UniProt ID: O95163

Base Structure: X-ray

Registration Date: 2023-06-20

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	458
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7236913.123127
FMO2-HF: Nuclear repulsion	7049223.033506
FMO2-HF: Total energy	-187690.089621
FMO2-MP2: Total energy	-188232.465246

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:720:HIS)

Summations of interaction energy for fragment #1(A:720:HIS)

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.
-11.948	-7.066	1.219	-2.007	-4.095	0.013

Interaction energy analysis for fragmet #1(A:720:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.059 / q_NPA : 0.017

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	722	ARG	1	0.938	0.968	3.816	-4.837	-3.137	-0.004	-0.765	-0.931	0.001
4	A	723	ALA	0	0.027	0.019	3.064	-3.188	-1.529	0.385	-0.727	-1.318	0.007
5	A	724	LEU	0	0.021	0.009	3.009	-3.319	-1.796	0.838	-0.515	-1.846	0.005
6	A	725	VAL	0	0.000	0.006	6.056	-0.604	-0.604	0.000	0.000	0.000	0.000
7	A	726	LEU	0	0.028	0.012	7.453	-0.333	-0.333	0.000	0.000	0.000	0.000
8	A	727	ALA	0	-0.046	-0.018	6.724	-0.326	-0.326	0.000	0.000	0.000	0.000
9	A	728	GLN	0	0.015	0.005	8.804	-0.177	-0.177	0.000	0.000	0.000	0.000
10	A	729	ILE	0	0.008	0.000	11.561	-0.067	-0.067	0.000	0.000	0.000	0.000
11	A	730	ARG	1	0.915	0.965	8.766	-1.380	-1.380	0.000	0.000	0.000	0.000
12	A	731	LYS	1	0.896	0.945	12.169	0.063	0.063	0.000	0.000	0.000	0.000
13	A	732	TRP	0	-0.011	-0.017	14.454	-0.052	-0.052	0.000	0.000	0.000	0.000
14	A	733	LEU	0	0.020	0.019	16.869	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	734	ASP	-1	-0.842	-0.902	15.359	0.083	0.083	0.000	0.000	0.000	0.000
16	A	735	LYS	1	0.773	0.863	17.172	0.049	0.049	0.000	0.000	0.000	0.000
17	A	736	LEU	0	0.033	0.028	20.902	-0.013	-0.013	0.000	0.000	0.000	0.000
18	A	737	MET	0	0.008	0.054	19.891	-0.020	-0.020	0.000	0.000	0.000	0.000
19	A	738	PHE	0	0.054	0.005	20.696	0.039	0.039	0.000	0.000	0.000	0.000
20	A	739	LYS	1	0.909	0.970	22.336	-0.136	-0.136	0.000	0.000	0.000	0.000
21	A	740	GLU	-1	-0.868	-0.951	19.185	0.110	0.110	0.000	0.000	0.000	0.000
22	A	741	ALA	0	-0.005	-0.003	17.588	0.055	0.055	0.000	0.000	0.000	0.000
23	A	742	PHE	0	0.048	0.020	18.113	0.093	0.093	0.000	0.000	0.000	0.000
24	A	743	GLU	-1	-0.798	-0.879	20.413	0.304	0.304	0.000	0.000	0.000	0.000
25	A	744	CYS	0	-0.053	-0.021	14.712	0.051	0.051	0.000	0.000	0.000	0.000
26	A	745	MET	0	0.004	0.000	15.310	0.114	0.114	0.000	0.000	0.000	0.000
27	A	746	ARG	1	0.928	0.963	16.952	-0.258	-0.258	0.000	0.000	0.000	0.000
28	A	747	LYS	1	0.887	0.956	17.650	-0.291	-0.291	0.000	0.000	0.000	0.000
29	A	748	LEU	0	-0.039	-0.030	11.945	0.034	0.034	0.000	0.000	0.000	0.000
30	A	749	ARG	1	0.914	0.957	14.339	-0.547	-0.547	0.000	0.000	0.000	0.000
31	A	750	ILE	0	-0.067	-0.010	12.014	0.152	0.152	0.000	0.000	0.000	0.000
32	A	751	ASN	0	0.013	-0.004	15.458	-0.098	-0.098	0.000	0.000	0.000	0.000
33	A	752	LEU	0	0.039	0.000	18.267	0.025	0.025	0.000	0.000	0.000	0.000
34	A	753	ASN	0	-0.001	-0.008	20.295	-0.082	-0.082	0.000	0.000	0.000	0.000
35	A	754	LEU	0	-0.002	0.006	13.669	-0.025	-0.025	0.000	0.000	0.000	0.000
36	A	755	ILE	0	-0.059	-0.030	18.388	-0.033	-0.033	0.000	0.000	0.000	0.000
37	A	756	TYR	0	0.042	0.022	20.929	-0.066	-0.066	0.000	0.000	0.000	0.000
38	A	757	ASP	-1	-0.731	-0.873	19.530	0.542	0.542	0.000	0.000	0.000	0.000
39	A	758	HIS	0	-0.070	-0.029	15.162	0.125	0.125	0.000	0.000	0.000	0.000
40	A	759	ASN	0	-0.027	-0.025	18.539	-0.036	-0.036	0.000	0.000	0.000	0.000
41	A	760	PRO	0	0.070	0.044	21.653	-0.033	-0.033	0.000	0.000	0.000	0.000
42	A	761	LYS	1	0.896	0.940	25.173	-0.210	-0.210	0.000	0.000	0.000	0.000
43	A	762	VAL	0	-0.028	0.014	22.943	-0.023	-0.023	0.000	0.000	0.000	0.000
44	A	763	PHE	0	0.043	0.020	24.703	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	764	LEU	0	0.013	0.004	26.294	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	765	GLY	0	-0.022	-0.011	29.784	-0.012	-0.012	0.000	0.000	0.000	0.000
47	A	766	ASN	0	-0.082	-0.052	27.131	-0.032	-0.032	0.000	0.000	0.000	0.000
48	A	767	VAL	0	0.028	0.018	29.240	0.001	0.001	0.000	0.000	0.000	0.000
49	A	768	GLU	-1	-0.788	-0.877	30.697	0.081	0.081	0.000	0.000	0.000	0.000
50	A	769	THR	0	0.033	0.016	28.044	0.000	0.000	0.000	0.000	0.000	0.000
51	A	770	PHE	0	-0.005	-0.011	25.584	0.004	0.004	0.000	0.000	0.000	0.000
52	A	771	ILE	0	0.031	0.001	28.436	0.007	0.007	0.000	0.000	0.000	0.000
53	A	772	LYS	1	0.832	0.903	31.694	-0.079	-0.079	0.000	0.000	0.000	0.000
54	A	773	GLN	0	-0.054	-0.028	25.203	0.007	0.007	0.000	0.000	0.000	0.000
55	A	774	ILE	0	-0.108	-0.064	25.261	0.007	0.007	0.000	0.000	0.000	0.000
56	A	775	ASP	-1	-0.798	-0.873	29.117	0.131	0.131	0.000	0.000	0.000	0.000
57	A	776	SER	0	-0.048	-0.018	30.401	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	777	VAL	0	0.128	0.056	31.798	0.018	0.018	0.000	0.000	0.000	0.000
59	A	778	ASN	0	0.000	0.004	31.150	0.002	0.002	0.000	0.000	0.000	0.000
60	A	779	HIS	0	-0.061	-0.032	25.978	0.018	0.018	0.000	0.000	0.000	0.000
61	A	780	ILE	0	0.047	0.025	27.877	0.030	0.030	0.000	0.000	0.000	0.000
62	A	781	ASN	0	0.064	0.031	30.085	0.014	0.014	0.000	0.000	0.000	0.000
63	A	782	LEU	0	-0.006	0.009	24.305	0.012	0.012	0.000	0.000	0.000	0.000
64	A	783	PHE	0	-0.019	-0.021	23.753	0.032	0.032	0.000	0.000	0.000	0.000
65	A	784	PHE	0	0.041	0.005	26.616	0.019	0.019	0.000	0.000	0.000	0.000
66	A	785	THR	0	-0.057	-0.029	27.655	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	786	GLU	-1	-0.830	-0.904	21.409	0.625	0.625	0.000	0.000	0.000	0.000
68	A	787	LEU	0	-0.042	-0.001	24.333	0.048	0.048	0.000	0.000	0.000	0.000
69	A	788	LYS	1	0.816	0.904	21.655	-0.619	-0.619	0.000	0.000	0.000	0.000
70	A	789	GLU	-1	-0.726	-0.869	26.255	0.309	0.309	0.000	0.000	0.000	0.000
71	A	790	GLU	-1	-0.840	-0.916	23.252	0.520	0.520	0.000	0.000	0.000	0.000
72	A	791	ASP	-1	-0.779	-0.891	19.887	0.656	0.656	0.000	0.000	0.000	0.000
73	A	792	VAL	0	0.017	-0.012	17.090	0.062	0.062	0.000	0.000	0.000	0.000
74	A	793	THR	0	-0.060	-0.044	15.418	0.182	0.182	0.000	0.000	0.000	0.000
75	A	794	LYS	1	0.768	0.879	16.068	-0.593	-0.593	0.000	0.000	0.000	0.000
76	A	795	THR	0	-0.025	-0.005	16.727	0.031	0.031	0.000	0.000	0.000	0.000
77	A	796	MET	0	-0.026	-0.008	13.900	0.117	0.117	0.000	0.000	0.000	0.000
78	A	797	TYR	0	-0.031	-0.022	11.338	0.316	0.316	0.000	0.000	0.000	0.000
79	A	798	PRO	0	0.047	0.039	10.146	-0.169	-0.169	0.000	0.000	0.000	0.000
80	A	799	ALA	0	0.005	-0.014	11.435	0.191	0.191	0.000	0.000	0.000	0.000
81	A	800	PRO	0	-0.003	0.019	10.019	-0.141	-0.141	0.000	0.000	0.000	0.000
82	A	811	PRO	0	-0.017	-0.031	26.993	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	812	ASP	-1	-0.911	-0.948	29.662	0.153	0.153	0.000	0.000	0.000	0.000
84	A	813	GLY	0	0.070	0.034	33.172	-0.007	-0.007	0.000	0.000	0.000	0.000
85	A	814	ASN	0	-0.048	-0.022	31.920	0.019	0.019	0.000	0.000	0.000	0.000
86	A	815	LYS	1	0.791	0.893	23.148	-0.496	-0.496	0.000	0.000	0.000	0.000
87	A	816	ILE	0	0.002	-0.012	29.316	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	817	ASP	-1	-0.738	-0.837	30.978	0.215	0.215	0.000	0.000	0.000	0.000
89	A	818	LEU	0	0.007	0.011	31.974	-0.012	-0.012	0.000	0.000	0.000	0.000
90	A	819	VAL	0	-0.057	-0.024	27.957	-0.012	-0.012	0.000	0.000	0.000	0.000
91	A	820	CYS	0	-0.041	-0.021	31.281	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	821	ASP	-1	-0.758	-0.852	33.997	0.161	0.161	0.000	0.000	0.000	0.000
93	A	822	ALA	0	-0.020	-0.008	33.186	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	823	MET	0	-0.048	-0.029	30.387	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	824	ARG	1	0.810	0.888	34.116	-0.175	-0.175	0.000	0.000	0.000	0.000
96	A	825	ALA	0	0.011	0.010	37.679	-0.010	-0.010	0.000	0.000	0.000	0.000
97	A	826	VAL	0	-0.035	-0.014	34.372	-0.011	-0.011	0.000	0.000	0.000	0.000
98	A	827	MET	0	-0.060	-0.015	35.678	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	828	GLU	-1	-0.799	-0.918	38.320	0.115	0.115	0.000	0.000	0.000	0.000
100	A	829	SER	0	-0.060	-0.011	40.228	-0.010	-0.010	0.000	0.000	0.000	0.000
101	A	830	ILE	0	-0.048	-0.027	36.344	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	831	ASN	0	0.000	-0.011	40.685	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	832	PRO	0	0.061	0.026	41.733	0.007	0.007	0.000	0.000	0.000	0.000
104	A	833	HIS	0	0.050	0.040	43.418	0.010	0.010	0.000	0.000	0.000	0.000
105	A	834	LYS	1	0.826	0.896	35.955	-0.116	-0.116	0.000	0.000	0.000	0.000
106	A	835	TYR	0	-0.024	-0.027	34.662	0.005	0.005	0.000	0.000	0.000	0.000
107	A	836	CYS	0	0.039	0.044	39.256	0.012	0.012	0.000	0.000	0.000	0.000
108	A	837	LEU	0	0.036	0.011	38.714	0.006	0.006	0.000	0.000	0.000	0.000
109	A	838	SER	0	-0.014	-0.013	34.907	0.006	0.006	0.000	0.000	0.000	0.000
110	A	839	ILE	0	-0.012	-0.001	36.646	0.011	0.011	0.000	0.000	0.000	0.000
111	A	840	LEU	0	0.032	0.041	39.216	0.005	0.005	0.000	0.000	0.000	0.000
112	A	841	THR	0	-0.002	-0.021	33.611	0.003	0.003	0.000	0.000	0.000	0.000
113	A	842	SER	0	-0.051	-0.037	35.449	0.007	0.007	0.000	0.000	0.000	0.000
114	A	843	HIS	0	0.030	0.014	36.435	-0.005	-0.005	0.000	0.000	0.000	0.000
115	A	844	VAL	0	-0.001	-0.006	37.020	0.003	0.003	0.000	0.000	0.000	0.000
116	A	845	LYS	1	0.894	0.939	31.497	-0.270	-0.270	0.000	0.000	0.000	0.000
117	A	846	LYS	1	0.772	0.891	34.030	-0.166	-0.166	0.000	0.000	0.000	0.000
118	A	847	THR	0	-0.058	-0.072	33.509	0.001	0.001	0.000	0.000	0.000	0.000
119	A	848	THR	0	-0.045	-0.024	35.992	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	849	PRO	0	0.005	0.019	37.950	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	850	GLU	-1	-0.762	-0.861	40.115	0.153	0.153	0.000	0.000	0.000	0.000
122	A	851	LEU	0	0.000	-0.012	41.908	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	852	GLU	-1	-0.745	-0.855	44.713	0.110	0.110	0.000	0.000	0.000	0.000
124	A	853	ILE	0	-0.017	0.004	44.423	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	854	VAL	0	-0.039	-0.013	42.054	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	855	LEU	0	0.029	-0.002	44.891	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	856	GLN	0	-0.020	-0.013	48.186	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	857	LYS	1	0.822	0.918	43.446	-0.128	-0.128	0.000	0.000	0.000	0.000
129	A	858	VAL	0	-0.029	-0.028	45.904	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	859	HIS	0	-0.068	-0.037	48.538	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	860	GLU	-1	-0.918	-0.964	50.179	0.092	0.092	0.000	0.000	0.000	0.000
132	A	861	LEU	0	-0.068	-0.028	46.330	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	862	GLN	0	-0.045	-0.040	51.083	0.000	0.000	0.000	0.000	0.000	0.000
134	A	863	GLY	0	-0.020	0.007	54.375	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	864	ASN	0	-0.076	-0.051	54.524	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	865	ALA	0	0.030	0.044	52.797	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	866	PRO	0	-0.048	-0.036	52.945	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	867	SER	0	-0.030	-0.031	51.794	0.003	0.003	0.000	0.000	0.000	0.000
139	A	868	ASP	-1	-0.884	-0.948	51.865	0.059	0.059	0.000	0.000	0.000	0.000
140	A	869	PRO	0	-0.038	-0.033	47.988	0.003	0.003	0.000	0.000	0.000	0.000
141	A	870	ASP	-1	-0.970	-0.963	46.739	0.075	0.075	0.000	0.000	0.000	0.000
142	A	871	ALA	0	-0.030	-0.012	46.271	0.004	0.004	0.000	0.000	0.000	0.000
143	A	872	VAL	0	-0.048	-0.019	43.509	0.002	0.002	0.000	0.000	0.000	0.000
144	A	873	SER	0	0.009	-0.039	46.970	0.000	0.000	0.000	0.000	0.000	0.000
145	A	874	ALA	0	0.077	0.034	47.835	0.006	0.006	0.000	0.000	0.000	0.000
146	A	875	GLU	-1	-0.746	-0.899	48.121	0.103	0.103	0.000	0.000	0.000	0.000
147	A	876	GLU	-1	-0.943	-0.914	44.918	0.111	0.111	0.000	0.000	0.000	0.000
148	A	877	ALA	0	0.038	0.019	43.582	0.009	0.009	0.000	0.000	0.000	0.000
149	A	878	LEU	0	0.000	0.006	43.419	0.010	0.010	0.000	0.000	0.000	0.000
150	A	879	LYS	1	0.839	0.908	43.106	-0.111	-0.111	0.000	0.000	0.000	0.000
151	A	880	TYR	0	-0.056	-0.031	35.472	0.013	0.013	0.000	0.000	0.000	0.000
152	A	881	LEU	0	0.035	-0.002	39.331	0.013	0.013	0.000	0.000	0.000	0.000
153	A	882	LEU	0	0.030	0.017	40.688	0.008	0.008	0.000	0.000	0.000	0.000
154	A	883	HIS	0	-0.086	-0.023	36.090	0.015	0.015	0.000	0.000	0.000	0.000
155	A	884	LEU	0	-0.122	-0.066	34.384	0.020	0.020	0.000	0.000	0.000	0.000
156	A	885	VAL	0	-0.004	0.001	37.459	0.006	0.006	0.000	0.000	0.000	0.000
157	A	886	ASP	-1	-0.794	-0.881	40.595	0.169	0.169	0.000	0.000	0.000	0.000
158	A	887	VAL	0	0.031	0.015	42.521	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	888	ASN	0	-0.038	-0.035	45.661	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	889	GLU	-1	-0.910	-0.954	43.012	0.172	0.172	0.000	0.000	0.000	0.000
161	A	890	LEU	0	0.006	0.003	43.859	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	891	TYR	0	0.015	0.019	46.837	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	892	ASP	-1	-0.824	-0.907	49.905	0.119	0.119	0.000	0.000	0.000	0.000
164	A	893	HIS	0	-0.049	-0.053	46.845	-0.006	-0.006	0.000	0.000	0.000	0.000
165	A	894	SER	0	0.007	0.001	50.070	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	895	LEU	0	-0.010	0.005	52.047	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	896	GLY	0	-0.036	-0.025	53.138	-0.004	-0.004	0.000	0.000	0.000	0.000
168	A	897	THR	0	-0.007	-0.012	52.405	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	898	TYR	0	-0.145	-0.125	55.063	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	899	ASP	-1	-0.797	-0.860	56.262	0.082	0.082	0.000	0.000	0.000	0.000
171	A	900	PHE	0	0.004	-0.023	57.142	0.003	0.003	0.000	0.000	0.000	0.000
172	A	901	ASP	-1	-0.900	-0.938	58.310	0.080	0.080	0.000	0.000	0.000	0.000
173	A	902	LEU	0	0.038	0.022	50.786	0.003	0.003	0.000	0.000	0.000	0.000
174	A	903	VAL	0	-0.044	-0.034	53.370	0.005	0.005	0.000	0.000	0.000	0.000
175	A	904	LEU	0	-0.032	-0.010	54.686	0.002	0.002	0.000	0.000	0.000	0.000
176	A	905	MET	0	-0.028	0.012	51.639	0.006	0.006	0.000	0.000	0.000	0.000
177	A	906	VAL	0	-0.021	-0.034	49.043	0.004	0.004	0.000	0.000	0.000	0.000
178	A	907	ALA	0	-0.034	-0.014	49.911	0.006	0.006	0.000	0.000	0.000	0.000
179	A	908	GLU	-1	-0.839	-0.915	52.489	0.095	0.095	0.000	0.000	0.000	0.000
180	A	909	LYS	1	0.728	0.860	48.980	-0.096	-0.096	0.000	0.000	0.000	0.000
181	A	910	SER	0	0.001	-0.011	46.521	0.008	0.008	0.000	0.000	0.000	0.000
182	A	911	GLN	0	-0.032	-0.037	46.321	0.002	0.002	0.000	0.000	0.000	0.000
183	A	912	LYN	0	-0.013	0.016	49.870	0.000	0.000	0.000	0.000	0.000	0.000
184	A	913	ASP	-1	-0.773	-0.873	53.001	0.092	0.092	0.000	0.000	0.000	0.000
185	A	914	PRO	0	-0.094	-0.056	52.557	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	915	LYS	1	0.836	0.930	55.749	-0.097	-0.097	0.000	0.000	0.000	0.000
187	A	916	GLU	-1	-0.937	-0.965	58.031	0.085	0.085	0.000	0.000	0.000	0.000
188	A	917	TYR	-1	-0.844	-0.932	55.491	0.097	0.097	0.000	0.000	0.000	0.000
189	A	918	LEU	0	-0.038	-0.015	58.521	-0.003	-0.003	0.000	0.000	0.000	0.000
190	A	919	PRO	0	0.023	0.007	61.705	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	920	PHE	0	0.014	0.024	58.008	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	921	LEU	0	0.069	0.022	58.203	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	922	ASN	0	-0.011	0.000	62.189	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	923	THR	0	-0.040	-0.028	65.562	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	924	LEU	0	0.032	0.016	60.916	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	925	LYS	1	0.878	0.934	62.701	-0.080	-0.080	0.000	0.000	0.000	0.000
197	A	926	LYS	1	0.845	0.927	67.057	-0.064	-0.064	0.000	0.000	0.000	0.000
198	A	927	MET	0	-0.037	0.010	66.405	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	928	GLU	-1	-0.716	-0.834	69.326	0.064	0.064	0.000	0.000	0.000	0.000
200	A	929	THR	0	-0.003	-0.022	67.379	0.002	0.002	0.000	0.000	0.000	0.000
201	A	930	ASN	0	-0.045	-0.016	66.047	0.004	0.004	0.000	0.000	0.000	0.000
202	A	931	TYR	0	0.015	-0.037	65.971	0.003	0.003	0.000	0.000	0.000	0.000
203	A	932	GLN	0	-0.035	-0.022	63.820	0.003	0.003	0.000	0.000	0.000	0.000
204	A	933	ARG	1	0.919	0.966	61.235	-0.074	-0.074	0.000	0.000	0.000	0.000
205	A	934	PHE	0	-0.024	-0.005	61.419	0.004	0.004	0.000	0.000	0.000	0.000
206	A	935	THR	0	-0.024	-0.019	62.180	0.003	0.003	0.000	0.000	0.000	0.000
207	A	936	ILE	0	0.015	0.013	57.665	0.003	0.003	0.000	0.000	0.000	0.000
208	A	937	ASP	-1	-0.716	-0.858	56.776	0.101	0.101	0.000	0.000	0.000	0.000
209	A	938	LYS	1	0.793	0.905	57.638	-0.077	-0.077	0.000	0.000	0.000	0.000
210	A	939	TYR	0	-0.092	-0.065	53.772	0.000	0.000	0.000	0.000	0.000	0.000
211	A	940	LEU	0	0.010	0.008	52.860	0.004	0.004	0.000	0.000	0.000	0.000
212	A	941	LYS	1	0.872	0.941	51.961	-0.120	-0.120	0.000	0.000	0.000	0.000
213	A	942	ARG	1	0.824	0.937	50.203	-0.118	-0.118	0.000	0.000	0.000	0.000
214	A	943	TYR	0	0.019	-0.015	55.590	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	944	GLU	-1	-0.805	-0.883	56.666	0.089	0.089	0.000	0.000	0.000	0.000
216	A	945	LYS	1	0.851	0.928	53.937	-0.106	-0.106	0.000	0.000	0.000	0.000
217	A	946	ALA	0	-0.005	0.008	59.158	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	947	ILE	0	0.024	0.002	61.594	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	948	GLY	0	0.011	0.020	62.416	-0.003	-0.003	0.000	0.000	0.000	0.000
220	A	949	HIS	0	-0.040	-0.032	60.235	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	950	LEU	0	0.035	-0.001	65.406	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	951	SER	0	-0.064	-0.037	66.566	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	952	LYS	1	0.819	0.914	65.052	-0.072	-0.072	0.000	0.000	0.000	0.000
224	A	953	CYS	0	-0.066	-0.004	69.740	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	954	GLY	0	0.031	0.034	71.647	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	955	PRO	0	-0.035	-0.017	74.344	0.001	0.001	0.000	0.000	0.000	0.000
227	A	956	GLU	-1	-0.858	-0.949	76.577	0.055	0.055	0.000	0.000	0.000	0.000
228	A	957	TYR	0	0.044	0.012	71.828	0.001	0.001	0.000	0.000	0.000	0.000
229	A	958	PHE	0	-0.013	0.014	71.968	0.002	0.002	0.000	0.000	0.000	0.000
230	A	959	PRO	0	0.013	0.001	72.611	0.002	0.002	0.000	0.000	0.000	0.000
231	A	960	GLU	-1	-0.780	-0.870	68.074	0.075	0.075	0.000	0.000	0.000	0.000
232	A	961	CYS	0	0.001	0.002	68.137	0.003	0.003	0.000	0.000	0.000	0.000
233	A	962	LEU	0	0.021	0.010	68.066	0.002	0.002	0.000	0.000	0.000	0.000
234	A	963	ASN	0	-0.052	-0.021	69.388	0.000	0.000	0.000	0.000	0.000	0.000
235	A	964	LEU	0	0.041	0.035	61.957	0.002	0.002	0.000	0.000	0.000	0.000
236	A	965	ILE	0	0.000	-0.014	64.125	0.003	0.003	0.000	0.000	0.000	0.000
237	A	966	LYS	1	0.850	0.914	64.738	-0.067	-0.067	0.000	0.000	0.000	0.000
238	A	967	ASP	-1	-0.796	-0.887	63.946	0.087	0.087	0.000	0.000	0.000	0.000
239	A	968	LYS	1	0.761	0.867	59.107	-0.089	-0.089	0.000	0.000	0.000	0.000
240	A	969	ASN	0	-0.006	0.001	59.989	0.002	0.002	0.000	0.000	0.000	0.000
241	A	970	LEU	0	0.004	0.021	58.874	0.000	0.000	0.000	0.000	0.000	0.000
242	A	971	TYR	0	0.033	0.008	62.055	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	972	ASN	0	-0.001	0.012	60.850	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	973	GLU	-1	-0.853	-0.937	59.053	0.085	0.085	0.000	0.000	0.000	0.000
245	A	974	ALA	0	0.042	0.026	61.937	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	975	LEU	0	-0.018	-0.016	65.288	-0.003	-0.003	0.000	0.000	0.000	0.000
247	A	976	LYS	1	0.729	0.865	59.833	-0.084	-0.084	0.000	0.000	0.000	0.000
248	A	977	LEU	0	-0.035	-0.010	63.457	0.000	0.000	0.000	0.000	0.000	0.000
249	A	978	TYR	0	-0.004	-0.004	67.255	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	979	SER	0	0.014	0.001	71.016	0.001	0.001	0.000	0.000	0.000	0.000
251	A	980	PRO	0	0.040	0.007	71.564	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	981	SER	0	-0.023	-0.011	74.256	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	982	SER	0	-0.023	0.016	75.462	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	983	GLN	0	0.061	0.009	76.881	0.002	0.002	0.000	0.000	0.000	0.000
255	A	984	GLN	0	0.015	0.014	73.711	0.000	0.000	0.000	0.000	0.000	0.000
256	A	985	TYR	0	0.057	0.025	70.296	0.002	0.002	0.000	0.000	0.000	0.000
257	A	986	GLN	0	-0.009	-0.002	73.022	0.002	0.002	0.000	0.000	0.000	0.000
258	A	987	ASP	-1	-0.863	-0.939	75.012	0.056	0.056	0.000	0.000	0.000	0.000
259	A	988	ILE	0	-0.032	-0.016	68.367	0.001	0.001	0.000	0.000	0.000	0.000
260	A	989	SER	0	-0.027	-0.024	70.528	0.002	0.002	0.000	0.000	0.000	0.000
261	A	990	ILE	0	-0.046	-0.027	72.040	0.001	0.001	0.000	0.000	0.000	0.000
262	A	991	ALA	0	0.000	0.001	70.751	0.001	0.001	0.000	0.000	0.000	0.000
263	A	992	TYR	0	-0.025	-0.035	63.059	0.002	0.002	0.000	0.000	0.000	0.000
264	A	993	GLY	0	0.033	0.016	68.570	0.001	0.001	0.000	0.000	0.000	0.000
265	A	994	GLU	-1	-0.800	-0.904	70.972	0.059	0.059	0.000	0.000	0.000	0.000
266	A	995	HIS	0	-0.026	0.002	63.317	0.002	0.002	0.000	0.000	0.000	0.000
267	A	996	LEU	0	0.012	-0.011	64.631	0.001	0.001	0.000	0.000	0.000	0.000
268	A	997	MET	0	-0.052	-0.011	67.473	0.000	0.000	0.000	0.000	0.000	0.000
269	A	998	GLN	0	-0.084	-0.041	65.822	0.000	0.000	0.000	0.000	0.000	0.000
270	A	999	GLU	-1	-0.912	-0.952	62.336	0.087	0.087	0.000	0.000	0.000	0.000
271	A	1000	HIS	0	-0.019	0.005	64.935	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1001	MET	0	0.000	0.023	62.397	0.000	0.000	0.000	0.000	0.000	0.000
273	A	1002	TYR	0	0.016	-0.038	66.269	-0.002	-0.002	0.000	0.000	0.000	0.000
274	A	1003	GLU	-1	-0.844	-0.913	68.239	0.059	0.059	0.000	0.000	0.000	0.000
275	A	1004	PRO	0	-0.016	-0.019	64.975	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	1005	ALA	0	0.034	0.031	67.813	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	1006	GLY	0	0.032	0.010	70.444	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	1007	LEU	0	-0.030	-0.021	68.290	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	1008	MET	0	-0.037	-0.002	69.472	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	1009	PHE	0	0.021	-0.019	71.384	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	1010	ALA	0	-0.008	-0.007	74.807	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	1011	ARG	1	0.893	0.955	67.968	-0.061	-0.061	0.000	0.000	0.000	0.000
283	A	1012	CYS	0	-0.065	-0.010	74.431	0.000	0.000	0.000	0.000	0.000	0.000
284	A	1013	GLY	0	0.056	0.040	76.244	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	1014	ALA	0	0.000	0.014	77.521	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	1015	HIS	0	0.019	-0.010	79.343	0.002	0.002	0.000	0.000	0.000	0.000
287	A	1016	GLU	-1	-0.883	-0.937	80.856	0.045	0.045	0.000	0.000	0.000	0.000
288	A	1017	LYS	1	0.814	0.901	76.430	-0.055	-0.055	0.000	0.000	0.000	0.000
289	A	1018	ALA	0	0.005	0.006	76.228	0.001	0.001	0.000	0.000	0.000	0.000
290	A	1019	LEU	0	-0.001	0.007	76.954	0.001	0.001	0.000	0.000	0.000	0.000
291	A	1020	SER	0	0.007	-0.011	78.964	0.001	0.001	0.000	0.000	0.000	0.000
292	A	1021	ALA	0	0.028	0.036	73.453	0.001	0.001	0.000	0.000	0.000	0.000
293	A	1022	PHE	0	-0.005	-0.028	72.438	0.001	0.001	0.000	0.000	0.000	0.000
294	A	1023	LEU	0	-0.013	-0.011	75.614	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1024	THR	0	-0.034	-0.019	73.201	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1025	CYS	0	-0.044	0.002	71.135	0.001	0.001	0.000	0.000	0.000	0.000
297	A	1026	GLY	0	0.056	0.021	72.851	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	1027	ASN	0	-0.067	-0.028	71.780	-0.003	-0.003	0.000	0.000	0.000	0.000
299	A	1028	TRP	0	0.071	-0.013	74.779	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	1029	LYS	1	0.840	0.941	74.494	-0.049	-0.049	0.000	0.000	0.000	0.000
301	A	1030	GLN	0	0.037	0.026	72.677	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	1031	ALA	0	-0.013	-0.001	77.171	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	1032	LEU	0	0.027	0.004	79.700	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	1033	CYS	0	-0.043	-0.010	79.540	-0.001	-0.001	0.000	0.000	0.000	0.000
305	A	1034	VAL	0	-0.005	-0.011	78.575	-0.001	-0.001	0.000	0.000	0.000	0.000
306	A	1035	ALA	0	0.024	0.012	81.712	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	1036	ALA	0	-0.009	0.001	84.889	-0.001	-0.001	0.000	0.000	0.000	0.000
308	A	1037	GLN	0	-0.100	-0.055	79.693	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	1038	LEU	0	-0.021	-0.011	84.240	0.000	0.000	0.000	0.000	0.000	0.000
310	A	1039	ASN	0	-0.090	-0.045	87.419	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1040	PHE	0	0.033	0.018	86.630	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	1041	THR	0	-0.040	-0.046	90.603	0.000	0.000	0.000	0.000	0.000	0.000
313	A	1042	LYS	1	0.990	0.978	92.428	-0.029	-0.029	0.000	0.000	0.000	0.000
314	A	1043	ASP	-1	-0.806	-0.880	93.050	0.032	0.032	0.000	0.000	0.000	0.000
315	A	1044	GLN	0	0.000	0.005	90.728	0.001	0.001	0.000	0.000	0.000	0.000
316	A	1045	LEU	0	-0.006	-0.001	87.402	0.001	0.001	0.000	0.000	0.000	0.000
317	A	1046	VAL	0	0.056	0.046	88.569	0.001	0.001	0.000	0.000	0.000	0.000
318	A	1047	GLY	0	-0.005	0.003	89.420	0.001	0.001	0.000	0.000	0.000	0.000
319	A	1048	LEU	0	-0.015	-0.009	83.232	0.001	0.001	0.000	0.000	0.000	0.000
320	A	1049	GLY	0	0.041	0.014	84.711	0.001	0.001	0.000	0.000	0.000	0.000
321	A	1050	ARG	1	0.795	0.851	84.758	-0.036	-0.036	0.000	0.000	0.000	0.000
322	A	1051	THR	0	-0.064	-0.035	82.725	0.001	0.001	0.000	0.000	0.000	0.000
323	A	1052	LEU	0	-0.023	-0.020	79.341	0.002	0.002	0.000	0.000	0.000	0.000
324	A	1053	ALA	0	0.033	0.016	80.153	0.001	0.001	0.000	0.000	0.000	0.000
325	A	1054	GLY	0	0.022	0.015	80.903	0.001	0.001	0.000	0.000	0.000	0.000
326	A	1055	LYS	1	0.805	0.895	75.254	-0.053	-0.053	0.000	0.000	0.000	0.000
327	A	1056	LEU	0	-0.050	-0.009	75.502	0.002	0.002	0.000	0.000	0.000	0.000
328	A	1057	VAL	0	0.046	0.027	76.234	0.001	0.001	0.000	0.000	0.000	0.000
329	A	1058	GLU	-1	-0.873	-0.918	75.632	0.055	0.055	0.000	0.000	0.000	0.000
330	A	1059	GLN	0	-0.115	-0.083	71.904	0.003	0.003	0.000	0.000	0.000	0.000
331	A	1060	ARG	1	0.926	0.962	71.425	-0.057	-0.057	0.000	0.000	0.000	0.000
332	A	1061	LYS	1	0.889	0.956	70.008	-0.058	-0.058	0.000	0.000	0.000	0.000
333	A	1062	HIS	0	0.031	-0.014	75.021	0.000	0.000	0.000	0.000	0.000	0.000
334	A	1063	ILE	0	0.019	0.018	76.460	-0.001	-0.001	0.000	0.000	0.000	0.000
335	A	1064	ASP	-1	-0.815	-0.897	75.005	0.047	0.047	0.000	0.000	0.000	0.000
336	A	1065	ALA	0	-0.004	0.003	78.158	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	1066	ALA	0	0.024	0.017	80.653	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	1067	MET	0	-0.038	-0.020	79.756	-0.001	-0.001	0.000	0.000	0.000	0.000
339	A	1068	VAL	0	-0.022	-0.012	80.658	-0.001	-0.001	0.000	0.000	0.000	0.000
340	A	1069	LEU	0	0.014	0.011	83.423	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	1070	GLU	-1	-0.720	-0.845	86.130	0.031	0.031	0.000	0.000	0.000	0.000
342	A	1071	GLU	-1	-0.948	-0.974	84.623	0.034	0.034	0.000	0.000	0.000	0.000
343	A	1072	CYS	0	-0.120	-0.057	85.323	0.000	0.000	0.000	0.000	0.000	0.000
344	A	1073	ALA	0	-0.014	-0.018	88.175	0.000	0.000	0.000	0.000	0.000	0.000
345	A	1074	GLN	0	-0.075	-0.011	90.448	-0.001	-0.001	0.000	0.000	0.000	0.000
346	A	1075	ASP	-1	-0.804	-0.882	89.885	0.034	0.034	0.000	0.000	0.000	0.000
347	A	1076	TYR	0	-0.032	-0.038	90.063	0.001	0.001	0.000	0.000	0.000	0.000
348	A	1077	GLU	-1	-0.783	-0.867	90.302	0.031	0.031	0.000	0.000	0.000	0.000
349	A	1078	GLU	-1	-0.814	-0.888	87.728	0.037	0.037	0.000	0.000	0.000	0.000
350	A	1079	ALA	0	0.010	0.013	85.816	0.001	0.001	0.000	0.000	0.000	0.000
351	A	1080	VAL	0	-0.005	-0.007	85.382	0.001	0.001	0.000	0.000	0.000	0.000
352	A	1081	LEU	0	-0.006	0.003	85.879	0.000	0.000	0.000	0.000	0.000	0.000
353	A	1082	LEU	0	0.024	0.009	81.498	0.001	0.001	0.000	0.000	0.000	0.000
354	A	1083	LEU	0	-0.030	-0.014	81.186	0.001	0.001	0.000	0.000	0.000	0.000
355	A	1084	LEU	0	-0.053	-0.019	81.254	0.000	0.000	0.000	0.000	0.000	0.000
356	A	1085	GLU	-1	-0.905	-0.935	79.569	0.044	0.044	0.000	0.000	0.000	0.000
357	A	1086	GLY	0	-0.023	-0.012	77.352	0.002	0.002	0.000	0.000	0.000	0.000
358	A	1087	ALA	0	-0.004	-0.003	76.713	0.000	0.000	0.000	0.000	0.000	0.000
359	A	1088	ALA	0	0.016	0.004	78.700	0.000	0.000	0.000	0.000	0.000	0.000
360	A	1089	TRP	0	0.022	-0.004	78.715	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	1090	GLU	-1	-0.785	-0.891	80.655	0.031	0.031	0.000	0.000	0.000	0.000
362	A	1091	GLU	-1	-0.815	-0.864	82.123	0.033	0.033	0.000	0.000	0.000	0.000
363	A	1092	ALA	0	0.015	0.000	83.986	-0.001	-0.001	0.000	0.000	0.000	0.000
364	A	1093	LEU	0	-0.014	-0.001	86.008	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	1094	ARG	1	0.816	0.872	85.689	-0.034	-0.034	0.000	0.000	0.000	0.000
366	A	1095	LEU	0	-0.014	-0.007	86.650	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	1096	VAL	0	0.001	0.002	89.843	-0.001	-0.001	0.000	0.000	0.000	0.000
368	A	1097	TYR	0	-0.029	-0.030	91.898	-0.001	-0.001	0.000	0.000	0.000	0.000
369	A	1098	LYS	1	0.703	0.860	89.804	-0.032	-0.032	0.000	0.000	0.000	0.000
370	A	1099	TYR	0	-0.024	-0.033	91.551	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	1100	ASN	0	-0.036	-0.022	96.258	0.000	0.000	0.000	0.000	0.000	0.000
372	A	1101	ARG	1	0.787	0.876	94.748	-0.029	-0.029	0.000	0.000	0.000	0.000
373	A	1102	LEU	0	0.023	-0.006	95.489	0.001	0.001	0.000	0.000	0.000	0.000
374	A	1103	ASP	-1	-0.838	-0.896	96.090	0.027	0.027	0.000	0.000	0.000	0.000
375	A	1104	ILE	0	0.019	0.017	91.114	0.000	0.000	0.000	0.000	0.000	0.000
376	A	1105	ILE	0	-0.009	0.001	91.575	0.001	0.001	0.000	0.000	0.000	0.000
377	A	1106	GLU	-1	-0.814	-0.904	91.768	0.027	0.027	0.000	0.000	0.000	0.000
378	A	1107	THR	0	-0.061	-0.042	93.214	0.001	0.001	0.000	0.000	0.000	0.000
379	A	1108	ASN	0	-0.007	-0.010	89.330	0.001	0.001	0.000	0.000	0.000	0.000
380	A	1109	VAL	0	0.003	0.016	86.923	0.001	0.001	0.000	0.000	0.000	0.000
381	A	1110	LYS	1	0.865	0.924	86.868	-0.026	-0.026	0.000	0.000	0.000	0.000
382	A	1111	PRO	0	0.005	0.012	87.341	0.000	0.000	0.000	0.000	0.000	0.000
383	A	1112	SER	0	0.008	-0.012	83.956	0.001	0.001	0.000	0.000	0.000	0.000
384	A	1113	ILE	0	-0.005	0.006	82.791	0.001	0.001	0.000	0.000	0.000	0.000
385	A	1114	LEU	0	0.002	0.001	82.493	0.001	0.001	0.000	0.000	0.000	0.000
386	A	1115	GLU	-1	-0.855	-0.910	81.732	0.037	0.037	0.000	0.000	0.000	0.000
387	A	1116	ALA	0	0.021	0.018	78.761	0.001	0.001	0.000	0.000	0.000	0.000
388	A	1117	GLN	0	-0.018	-0.026	78.063	0.001	0.001	0.000	0.000	0.000	0.000
389	A	1118	LYS	1	0.812	0.889	78.353	-0.035	-0.035	0.000	0.000	0.000	0.000
390	A	1119	ASN	0	-0.050	-0.031	75.881	0.002	0.002	0.000	0.000	0.000	0.000
391	A	1120	TYR	0	-0.028	-0.043	72.535	0.001	0.001	0.000	0.000	0.000	0.000
392	A	1121	MET	0	-0.045	-0.007	73.391	0.001	0.001	0.000	0.000	0.000	0.000
393	A	1122	ALA	0	0.048	0.026	73.798	0.001	0.001	0.000	0.000	0.000	0.000
394	A	1123	PHE	0	-0.025	-0.016	66.232	0.002	0.002	0.000	0.000	0.000	0.000
395	A	1124	LEU	0	0.007	0.002	69.252	0.002	0.002	0.000	0.000	0.000	0.000
396	A	1125	ASP	-1	-0.881	-0.914	69.298	0.043	0.043	0.000	0.000	0.000	0.000
397	A	1126	SER	0	-0.048	-0.036	67.738	0.002	0.002	0.000	0.000	0.000	0.000
398	A	1127	GLN	0	-0.061	-0.016	62.543	0.002	0.002	0.000	0.000	0.000	0.000
399	A	1128	THR	0	0.003	0.001	64.537	0.001	0.001	0.000	0.000	0.000	0.000
400	A	1129	ALA	0	-0.015	0.007	64.517	0.001	0.001	0.000	0.000	0.000	0.000
401	A	1130	THR	0	-0.079	-0.054	62.927	0.001	0.001	0.000	0.000	0.000	0.000
402	A	1131	PHE	0	-0.044	-0.023	57.099	0.004	0.004	0.000	0.000	0.000	0.000
403	A	1225	VAL	0	0.036	0.022	51.259	0.001	0.001	0.000	0.000	0.000	0.000
404	A	1226	VAL	0	-0.029	-0.030	52.742	-0.003	-0.003	0.000	0.000	0.000	0.000
405	A	1227	GLN	0	0.015	0.005	55.378	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	1228	ASN	0	0.028	0.033	57.854	0.000	0.000	0.000	0.000	0.000	0.000
407	A	1229	THR	0	0.051	0.018	60.811	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	1230	GLU	-1	-0.832	-0.941	59.798	0.055	0.055	0.000	0.000	0.000	0.000
409	A	1231	ASN	0	-0.062	-0.042	63.467	0.000	0.000	0.000	0.000	0.000	0.000
410	A	1232	LEU	0	0.022	0.032	65.276	-0.001	-0.001	0.000	0.000	0.000	0.000
411	A	1233	LYS	1	0.830	0.925	65.088	-0.044	-0.044	0.000	0.000	0.000	0.000
412	A	1234	ASP	-1	-0.945	-0.975	69.268	0.040	0.040	0.000	0.000	0.000	0.000
413	A	1235	GLU	-1	-0.812	-0.890	70.122	0.047	0.047	0.000	0.000	0.000	0.000
414	A	1236	VAL	0	0.012	0.010	71.851	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	1237	TYR	0	-0.036	-0.018	73.459	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	1238	HIS	0	-0.023	-0.004	75.217	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	1239	ILE	0	0.005	-0.002	76.862	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	1240	LEU	0	-0.005	-0.007	75.908	-0.001	-0.001	0.000	0.000	0.000	0.000
419	A	1241	LYS	1	0.766	0.874	78.992	-0.033	-0.033	0.000	0.000	0.000	0.000
420	A	1242	VAL	0	-0.001	0.001	81.732	-0.001	-0.001	0.000	0.000	0.000	0.000
421	A	1243	LEU	0	-0.004	0.002	80.529	-0.001	-0.001	0.000	0.000	0.000	0.000
422	A	1244	PHE	0	-0.011	-0.010	83.873	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	1245	LEU	0	-0.055	-0.023	85.696	-0.001	-0.001	0.000	0.000	0.000	0.000
424	A	1246	PHE	0	-0.025	-0.017	87.189	-0.001	-0.001	0.000	0.000	0.000	0.000
425	A	1247	GLU	-1	-0.928	-0.958	89.384	0.023	0.023	0.000	0.000	0.000	0.000
426	A	1248	PHE	0	0.012	0.018	86.188	0.000	0.000	0.000	0.000	0.000	0.000
427	A	1249	ASP	-1	-0.792	-0.903	85.250	0.025	0.025	0.000	0.000	0.000	0.000
428	A	1250	GLU	-1	-0.937	-0.951	84.595	0.027	0.027	0.000	0.000	0.000	0.000
429	A	1251	GLN	0	0.032	-0.013	82.551	0.000	0.000	0.000	0.000	0.000	0.000
430	A	1252	GLY	0	0.055	0.028	80.939	0.001	0.001	0.000	0.000	0.000	0.000
431	A	1253	ARG	1	0.784	0.857	79.701	-0.024	-0.024	0.000	0.000	0.000	0.000
432	A	1254	GLU	-1	-0.917	-0.931	78.807	0.033	0.033	0.000	0.000	0.000	0.000
433	A	1255	LEU	0	0.040	0.015	74.760	0.001	0.001	0.000	0.000	0.000	0.000
434	A	1256	GLN	0	0.004	0.000	75.063	0.002	0.002	0.000	0.000	0.000	0.000
435	A	1257	LYS	1	0.795	0.867	72.691	-0.031	-0.031	0.000	0.000	0.000	0.000
436	A	1258	ALA	0	0.048	0.029	73.154	0.001	0.001	0.000	0.000	0.000	0.000
437	A	1259	PHE	0	0.035	0.006	67.902	0.001	0.001	0.000	0.000	0.000	0.000
438	A	1260	GLU	-1	-0.841	-0.907	69.363	0.031	0.031	0.000	0.000	0.000	0.000
439	A	1261	ASP	-1	-0.816	-0.878	68.638	0.034	0.034	0.000	0.000	0.000	0.000
440	A	1262	THR	0	-0.009	-0.022	66.456	0.000	0.000	0.000	0.000	0.000	0.000
441	A	1263	LEU	0	-0.052	-0.016	63.955	0.002	0.002	0.000	0.000	0.000	0.000
442	A	1264	GLN	0	-0.061	-0.038	63.684	0.000	0.000	0.000	0.000	0.000	0.000
443	A	1265	LEU	0	-0.043	-0.026	62.887	0.000	0.000	0.000	0.000	0.000	0.000
444	A	1266	MET	0	-0.043	-0.013	60.066	0.002	0.002	0.000	0.000	0.000	0.000
445	A	1267	GLU	-1	-0.924	-0.941	56.447	0.051	0.051	0.000	0.000	0.000	0.000
446	A	1268	ARG	1	0.826	0.900	55.383	-0.060	-0.060	0.000	0.000	0.000	0.000
447	A	1269	SER	0	-0.045	-0.008	50.165	0.002	0.002	0.000	0.000	0.000	0.000
448	A	1321	ASN	0	0.092	0.054	58.106	-0.002	-0.002	0.000	0.000	0.000	0.000
449	A	1322	ARG	1	0.837	0.899	56.483	-0.052	-0.052	0.000	0.000	0.000	0.000
450	A	1323	ARG	1	0.941	0.969	61.575	-0.034	-0.034	0.000	0.000	0.000	0.000
451	A	1324	THR	0	0.015	0.004	64.108	-0.002	-0.002	0.000	0.000	0.000	0.000
452	A	1325	GLN	0	0.047	0.015	66.826	0.001	0.001	0.000	0.000	0.000	0.000
453	A	1326	TRP	0	0.040	0.017	68.945	0.001	0.001	0.000	0.000	0.000	0.000
454	A	1327	LYS	1	0.828	0.912	71.881	-0.030	-0.030	0.000	0.000	0.000	0.000
455	A	1328	LEU	0	0.043	0.027	75.050	-0.001	-0.001	0.000	0.000	0.000	0.000
456	A	1329	SER	0	-0.033	-0.026	78.783	0.000	0.000	0.000	0.000	0.000	0.000
457	A	1330	LEU	0	-0.024	-0.001	79.820	-0.001	-0.001	0.000	0.000	0.000	0.000
458	A	1331	LEU	0	-0.029	0.008	79.797	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:720:HIS)