FMO DATABASE

FMODB ID: YNN62

Calculation Name: 3HWC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3HWC

Chain ID: A

ChEMBL ID:

UniProt ID: O87009

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	482
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9373161.698389
FMO2-HF: Nuclear repulsion	9183505.239429
FMO2-HF: Total energy	-189656.45896
FMO2-MP2: Total energy	-190214.125017

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:3001:MET)

Summations of interaction energy for fragment #1(A:3001:MET)

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.
-22.837	-12.498	12.438	-6.498	-16.279	-0.036

Interaction energy analysis for fragmet #1(A:3001:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.004

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	3003	THR	0	0.010	0.001	3.793	-0.880	1.047	-0.018	-0.921	-0.989	0.006
4	A	3004	GLY	0	0.068	0.016	6.453	0.560	0.560	0.000	0.000	0.000	0.000
5	A	3005	LYS	1	0.827	0.901	9.240	1.542	1.542	0.000	0.000	0.000	0.000
6	A	3006	GLN	0	0.033	0.013	6.267	-0.673	-0.673	0.000	0.000	0.000	0.000
7	A	3007	TYR	0	-0.065	-0.039	9.081	0.290	0.290	0.000	0.000	0.000	0.000
8	A	3008	LEU	0	0.043	0.014	10.594	0.234	0.234	0.000	0.000	0.000	0.000
9	A	3009	GLU	-1	-0.884	-0.926	13.430	-1.188	-1.188	0.000	0.000	0.000	0.000
10	A	3010	SER	0	-0.087	-0.056	12.202	0.089	0.089	0.000	0.000	0.000	0.000
11	A	3011	LEU	0	-0.021	-0.012	14.215	0.116	0.116	0.000	0.000	0.000	0.000
12	A	3012	ASN	0	-0.069	-0.014	16.748	0.134	0.134	0.000	0.000	0.000	0.000
13	A	3013	ASP	-1	-0.782	-0.868	18.324	-0.461	-0.461	0.000	0.000	0.000	0.000
14	A	3014	GLY	0	-0.004	-0.002	20.419	0.038	0.038	0.000	0.000	0.000	0.000
15	A	3015	ARG	1	0.780	0.860	16.531	0.467	0.467	0.000	0.000	0.000	0.000
16	A	3016	VAL	0	-0.004	0.003	23.318	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	3017	VAL	0	-0.011	-0.024	22.879	0.019	0.019	0.000	0.000	0.000	0.000
18	A	3018	TRP	0	0.012	0.019	26.354	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	3019	VAL	0	-0.023	-0.015	26.231	0.007	0.007	0.000	0.000	0.000	0.000
20	A	3020	GLY	0	0.031	0.020	29.328	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	3021	ASN	0	-0.051	-0.041	32.911	0.004	0.004	0.000	0.000	0.000	0.000
22	A	3022	GLU	-1	-0.933	-0.952	30.995	-0.153	-0.153	0.000	0.000	0.000	0.000
23	A	3023	LYN	0	-0.005	0.019	26.944	0.005	0.005	0.000	0.000	0.000	0.000
24	A	3024	ILE	0	-0.074	-0.050	24.325	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	3025	ASP	-1	-0.873	-0.925	26.279	-0.327	-0.327	0.000	0.000	0.000	0.000
26	A	3026	ASN	0	0.043	0.001	20.093	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	3027	VAL	0	0.007	0.004	19.570	0.005	0.005	0.000	0.000	0.000	0.000
28	A	3028	ALA	0	0.008	0.011	17.490	0.016	0.016	0.000	0.000	0.000	0.000
29	A	3029	THR	0	-0.004	-0.013	19.039	-0.025	-0.025	0.000	0.000	0.000	0.000
30	A	3030	HIS	0	0.049	0.049	22.067	0.024	0.024	0.000	0.000	0.000	0.000
31	A	3031	PRO	0	0.000	-0.013	24.150	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	3032	LEU	0	0.015	0.013	26.138	0.011	0.011	0.000	0.000	0.000	0.000
33	A	3033	THR	0	-0.026	-0.041	21.798	0.030	0.030	0.000	0.000	0.000	0.000
34	A	3034	ARG	1	0.879	0.944	20.163	0.285	0.285	0.000	0.000	0.000	0.000
35	A	3035	ASP	-1	-0.791	-0.882	18.935	-0.329	-0.329	0.000	0.000	0.000	0.000
36	A	3036	TYR	0	-0.019	-0.040	17.211	-0.020	-0.020	0.000	0.000	0.000	0.000
37	A	3037	ALA	0	0.007	0.012	16.206	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	3038	GLU	-1	-0.859	-0.939	14.463	-0.587	-0.587	0.000	0.000	0.000	0.000
39	A	3039	ARG	1	0.783	0.899	14.082	0.301	0.301	0.000	0.000	0.000	0.000
40	A	3040	VAL	0	-0.008	0.001	11.079	0.056	0.056	0.000	0.000	0.000	0.000
41	A	3041	ALA	0	0.003	0.006	10.003	-0.133	-0.133	0.000	0.000	0.000	0.000
42	A	3042	GLN	0	0.028	0.017	9.332	-0.262	-0.262	0.000	0.000	0.000	0.000
43	A	3043	PHE	0	-0.004	-0.010	7.323	0.079	0.079	0.000	0.000	0.000	0.000
44	A	3044	TYR	0	-0.020	0.000	4.303	0.416	0.599	-0.001	-0.011	-0.171	0.000
45	A	3045	ASP	-1	-0.805	-0.911	4.981	-2.886	-2.857	-0.001	-0.002	-0.026	0.000
46	A	3046	LEU	0	-0.037	-0.011	6.423	-0.191	-0.191	0.000	0.000	0.000	0.000
47	A	3047	HIS	0	-0.025	0.000	3.049	0.286	1.303	0.893	-0.427	-1.482	0.001
48	A	3048	HIS	0	-0.083	-0.037	2.563	-5.092	-1.755	2.447	-1.843	-3.941	-0.021
49	A	3049	ARG	1	0.753	0.854	3.992	0.566	0.650	0.002	0.003	-0.089	0.000
50	A	3050	PRO	0	-0.002	-0.004	6.518	0.330	0.330	0.000	0.000	0.000	0.000
51	A	3051	ASP	-1	-0.851	-0.915	7.904	0.114	0.114	0.000	0.000	0.000	0.000
52	A	3052	LEU	0	0.021	0.006	7.362	0.174	0.174	0.000	0.000	0.000	0.000
53	A	3053	GLN	0	-0.013	0.003	4.456	0.743	0.842	-0.001	-0.006	-0.092	0.000
54	A	3054	ASP	-1	-0.888	-0.935	6.073	2.141	2.141	0.000	0.000	0.000	0.000
55	A	3055	VAL	0	-0.041	-0.021	9.083	0.279	0.279	0.000	0.000	0.000	0.000
56	A	3056	LEU	0	0.053	0.025	5.617	0.142	0.142	0.000	0.000	0.000	0.000
57	A	3057	THR	0	-0.047	-0.022	2.130	0.861	0.537	3.329	-0.704	-2.301	0.006
58	A	3058	PHE	0	-0.036	-0.026	5.173	-2.329	-2.251	-0.001	-0.035	-0.042	0.000
59	A	3059	VAL	0	-0.013	-0.007	6.438	1.288	1.288	0.000	0.000	0.000	0.000
60	A	3060	ASP	-1	-0.788	-0.868	7.620	2.007	2.007	0.000	0.000	0.000	0.000
61	A	3061	ALA	0	-0.016	-0.019	9.602	-0.276	-0.276	0.000	0.000	0.000	0.000
62	A	3062	ASP	-1	-0.792	-0.873	9.673	1.731	1.731	0.000	0.000	0.000	0.000
63	A	3063	GLY	0	-0.021	-0.008	11.113	-0.174	-0.174	0.000	0.000	0.000	0.000
64	A	3064	VAL	0	-0.021	-0.001	5.027	-0.031	-0.031	0.000	0.000	0.000	0.000
65	A	3065	ARG	1	0.873	0.938	3.717	-4.177	-3.407	0.148	-0.208	-0.710	0.002
66	A	3066	ARG	1	0.829	0.868	2.239	-2.893	-1.793	3.245	-1.645	-2.701	-0.005
67	A	3067	SER	0	0.079	0.016	2.851	0.643	0.051	1.292	1.158	-1.857	-0.003
68	A	3068	ARG	1	0.820	0.895	4.332	-4.265	-4.275	0.022	0.126	-0.138	0.000
69	A	3069	GLN	0	0.058	0.044	6.268	-1.134	-1.134	0.000	0.000	0.000	0.000
70	A	3070	TRP	0	-0.043	-0.024	4.954	-0.577	-0.577	0.000	0.000	0.000	0.000
71	A	3071	GLN	0	-0.052	0.001	9.063	-0.295	-0.295	0.000	0.000	0.000	0.000
72	A	3072	ASP	-1	-0.800	-0.868	11.072	0.919	0.919	0.000	0.000	0.000	0.000
73	A	3073	PRO	0	-0.034	0.006	14.823	0.039	0.039	0.000	0.000	0.000	0.000
74	A	3074	LYS	1	0.960	0.957	15.706	-1.176	-1.176	0.000	0.000	0.000	0.000
75	A	3075	ASP	-1	-0.799	-0.904	20.657	0.599	0.599	0.000	0.000	0.000	0.000
76	A	3076	ALA	0	0.062	0.040	21.220	0.060	0.060	0.000	0.000	0.000	0.000
77	A	3077	ALA	0	-0.031	-0.022	21.121	0.020	0.020	0.000	0.000	0.000	0.000
78	A	3078	GLY	0	-0.006	-0.006	17.572	0.068	0.068	0.000	0.000	0.000	0.000
79	A	3079	LEU	0	-0.002	-0.017	16.846	0.125	0.125	0.000	0.000	0.000	0.000
80	A	3080	ARG	1	0.852	0.918	18.046	-0.470	-0.470	0.000	0.000	0.000	0.000
81	A	3081	VAL	0	-0.036	-0.007	13.067	0.017	0.017	0.000	0.000	0.000	0.000
82	A	3082	LYS	1	0.888	0.966	13.468	-1.093	-1.093	0.000	0.000	0.000	0.000
83	A	3083	ARG	1	0.816	0.872	14.175	-0.472	-0.472	0.000	0.000	0.000	0.000
84	A	3084	LYS	1	0.951	0.979	14.638	-0.837	-0.837	0.000	0.000	0.000	0.000
85	A	3085	TYR	0	-0.007	-0.003	7.248	-0.264	-0.264	0.000	0.000	0.000	0.000
86	A	3086	HIS	0	-0.014	-0.033	12.191	0.008	0.008	0.000	0.000	0.000	0.000
87	A	3087	GLU	-1	-0.811	-0.910	14.154	0.400	0.400	0.000	0.000	0.000	0.000
88	A	3088	THR	0	-0.051	-0.034	11.555	-0.140	-0.140	0.000	0.000	0.000	0.000
89	A	3089	ILE	0	-0.002	0.012	9.045	-0.137	-0.137	0.000	0.000	0.000	0.000
90	A	3090	LEU	0	-0.009	-0.017	13.154	-0.169	-0.169	0.000	0.000	0.000	0.000
91	A	3091	ARG	1	0.710	0.809	16.749	-0.440	-0.440	0.000	0.000	0.000	0.000
92	A	3092	GLU	-1	-0.842	-0.889	13.024	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	3093	ILE	0	-0.043	-0.007	11.781	-0.099	-0.099	0.000	0.000	0.000	0.000
94	A	3094	ALA	0	0.036	0.022	16.395	0.034	0.034	0.000	0.000	0.000	0.000
95	A	3095	ALA	0	0.007	0.011	20.060	0.018	0.018	0.000	0.000	0.000	0.000
96	A	3096	GLY	0	0.062	0.044	19.172	0.014	0.014	0.000	0.000	0.000	0.000
97	A	3097	SER	0	-0.077	-0.064	20.235	0.015	0.015	0.000	0.000	0.000	0.000
98	A	3098	TYR	0	-0.107	-0.053	17.337	-0.023	-0.023	0.000	0.000	0.000	0.000
99	A	3099	GLY	0	-0.009	-0.017	18.409	0.056	0.056	0.000	0.000	0.000	0.000
100	A	3100	ARG	1	0.862	0.924	17.680	-0.124	-0.124	0.000	0.000	0.000	0.000
101	A	3101	LEU	0	0.060	0.043	12.754	-0.061	-0.061	0.000	0.000	0.000	0.000
102	A	3102	PRO	0	0.043	0.021	9.852	0.084	0.084	0.000	0.000	0.000	0.000
103	A	3103	ASP	-1	-0.802	-0.889	10.432	0.904	0.904	0.000	0.000	0.000	0.000
104	A	3104	ALA	0	-0.048	-0.007	11.889	0.048	0.048	0.000	0.000	0.000	0.000
105	A	3105	HIS	0	0.017	-0.013	14.288	0.035	0.035	0.000	0.000	0.000	0.000
106	A	3106	ASN	0	0.018	0.020	9.889	-0.165	-0.165	0.000	0.000	0.000	0.000
107	A	3107	TYR	0	0.019	-0.032	12.614	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	3108	THR	0	-0.040	-0.016	14.538	-0.020	-0.020	0.000	0.000	0.000	0.000
109	A	3109	PHE	0	0.065	0.027	15.274	-0.044	-0.044	0.000	0.000	0.000	0.000
110	A	3110	THR	0	-0.049	-0.032	14.989	-0.040	-0.040	0.000	0.000	0.000	0.000
111	A	3111	THR	0	-0.038	-0.037	17.482	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	3112	TYR	0	-0.035	-0.044	19.252	-0.028	-0.028	0.000	0.000	0.000	0.000
113	A	3113	ALA	0	0.014	0.005	17.795	-0.015	-0.015	0.000	0.000	0.000	0.000
114	A	3114	ASP	-1	-0.877	-0.922	19.933	0.530	0.530	0.000	0.000	0.000	0.000
115	A	3115	ASP	-1	-0.883	-0.957	22.539	0.245	0.245	0.000	0.000	0.000	0.000
116	A	3116	PRO	0	0.026	0.028	22.000	-0.023	-0.023	0.000	0.000	0.000	0.000
117	A	3117	GLU	-1	-0.824	-0.931	24.543	0.249	0.249	0.000	0.000	0.000	0.000
118	A	3118	VAL	0	-0.099	-0.025	27.717	-0.031	-0.031	0.000	0.000	0.000	0.000
119	A	3119	TRP	0	0.030	0.007	25.111	-0.027	-0.027	0.000	0.000	0.000	0.000
120	A	3120	GLU	-1	-0.703	-0.800	28.261	0.109	0.109	0.000	0.000	0.000	0.000
121	A	3121	LYS	1	0.864	0.924	29.693	-0.180	-0.180	0.000	0.000	0.000	0.000
122	A	3122	GLN	0	-0.010	0.019	32.185	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	3123	SER	0	0.014	0.003	30.662	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	3124	ILE	0	-0.082	-0.039	33.310	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	3125	GLY	0	0.020	0.013	36.006	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	3126	ALA	0	0.048	0.027	31.723	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	3127	GLU	-1	-0.890	-0.944	33.126	0.049	0.049	0.000	0.000	0.000	0.000
128	A	3128	GLY	0	-0.005	-0.012	33.961	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	3129	ARG	1	0.841	0.920	29.975	-0.025	-0.025	0.000	0.000	0.000	0.000
130	A	3130	ASN	0	-0.045	-0.025	26.581	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	3131	LEU	0	0.028	0.011	26.017	0.000	0.000	0.000	0.000	0.000	0.000
132	A	3132	THR	0	-0.059	-0.058	24.395	0.020	0.020	0.000	0.000	0.000	0.000
133	A	3133	GLN	0	-0.026	-0.028	22.570	0.019	0.019	0.000	0.000	0.000	0.000
134	A	3134	ASN	0	0.028	0.036	21.251	0.004	0.004	0.000	0.000	0.000	0.000
135	A	3135	ILE	0	-0.018	-0.005	19.953	0.007	0.007	0.000	0.000	0.000	0.000
136	A	3136	HIS	0	-0.035	-0.021	18.315	0.060	0.060	0.000	0.000	0.000	0.000
137	A	3137	ASN	0	0.023	0.007	16.839	0.060	0.060	0.000	0.000	0.000	0.000
138	A	3138	PHE	0	0.035	0.020	14.778	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	3139	LEU	0	-0.020	-0.002	13.822	0.020	0.020	0.000	0.000	0.000	0.000
140	A	3140	LYS	1	0.847	0.910	12.291	-0.696	-0.696	0.000	0.000	0.000	0.000
141	A	3141	LEU	0	0.013	0.014	10.742	0.001	0.001	0.000	0.000	0.000	0.000
142	A	3142	LEU	0	-0.047	-0.027	9.844	-0.125	-0.125	0.000	0.000	0.000	0.000
143	A	3143	ARG	1	0.861	0.924	7.618	-1.927	-1.927	0.000	0.000	0.000	0.000
144	A	3144	GLU	-1	-0.885	-0.934	6.038	0.937	0.937	0.000	0.000	0.000	0.000
145	A	3145	LYS	1	0.908	0.950	5.395	0.461	0.461	0.000	0.000	0.000	0.000
146	A	3146	ASP	-1	-0.826	-0.912	2.621	-5.163	-2.522	1.082	-1.983	-1.740	-0.022
147	A	3147	LEU	0	-0.047	-0.017	5.604	-0.378	-0.378	0.000	0.000	0.000	0.000
148	A	3148	ASN	0	0.012	-0.004	9.042	0.394	0.394	0.000	0.000	0.000	0.000
149	A	3149	CYS	0	-0.029	-0.006	11.423	-0.070	-0.070	0.000	0.000	0.000	0.000
150	A	3150	PRO	0	0.024	0.029	14.647	0.085	0.085	0.000	0.000	0.000	0.000
151	A	3151	LEU	0	-0.034	-0.005	17.547	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	3152	ASN	0	-0.011	-0.039	20.718	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	3153	PHE	0	0.024	0.007	22.362	0.001	0.001	0.000	0.000	0.000	0.000
154	A	3154	VAL	0	-0.008	0.014	26.444	0.000	0.000	0.000	0.000	0.000	0.000
155	A	3155	ASP	-1	-0.807	-0.910	29.255	0.037	0.037	0.000	0.000	0.000	0.000
156	A	3156	PRO	0	-0.031	-0.021	32.548	0.002	0.002	0.000	0.000	0.000	0.000
157	A	3157	GLN	0	0.014	0.014	35.421	0.012	0.012	0.000	0.000	0.000	0.000
158	A	3158	THR	0	0.003	0.002	38.015	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	3159	ASP	-1	-0.880	-0.923	40.625	0.022	0.022	0.000	0.000	0.000	0.000
160	A	3160	ARG	1	0.821	0.892	43.608	-0.035	-0.035	0.000	0.000	0.000	0.000
161	A	3161	SER	0	0.003	-0.006	45.304	0.000	0.000	0.000	0.000	0.000	0.000
162	A	3162	SER	0	0.002	0.004	48.047	0.002	0.002	0.000	0.000	0.000	0.000
163	A	3163	ASP	-1	-0.857	-0.939	49.850	0.004	0.004	0.000	0.000	0.000	0.000
164	A	3164	ALA	0	-0.050	-0.011	45.553	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	3165	ALA	0	-0.019	-0.021	46.376	0.003	0.003	0.000	0.000	0.000	0.000
166	A	3166	GLN	0	-0.025	-0.009	48.672	0.000	0.000	0.000	0.000	0.000	0.000
167	A	3167	ALA	0	0.026	0.036	46.921	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	3168	ARG	1	0.914	0.954	39.182	0.018	0.018	0.000	0.000	0.000	0.000
169	A	3169	SER	0	0.006	-0.007	39.115	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	3170	PRO	0	0.042	0.004	36.588	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	3171	ASN	0	-0.023	-0.001	34.826	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	3172	LEU	0	0.008	0.030	28.769	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	3173	ARG	1	0.831	0.908	33.099	0.002	0.002	0.000	0.000	0.000	0.000
174	A	3174	ILE	0	-0.001	-0.009	32.806	-0.008	-0.008	0.000	0.000	0.000	0.000
175	A	3175	VAL	0	-0.071	-0.034	35.001	0.003	0.003	0.000	0.000	0.000	0.000
176	A	3176	GLU	-1	-0.925	-0.965	36.183	-0.032	-0.032	0.000	0.000	0.000	0.000
177	A	3177	LYS	1	0.800	0.891	34.811	-0.026	-0.026	0.000	0.000	0.000	0.000
178	A	3178	THR	0	0.014	-0.018	34.340	0.001	0.001	0.000	0.000	0.000	0.000
179	A	3179	ASP	-1	-0.843	-0.910	34.719	0.003	0.003	0.000	0.000	0.000	0.000
180	A	3180	ASP	-1	-0.865	-0.909	31.253	-0.045	-0.045	0.000	0.000	0.000	0.000
181	A	3181	GLY	0	0.017	-0.026	29.769	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	3182	ILE	0	-0.071	-0.016	29.115	0.009	0.009	0.000	0.000	0.000	0.000
183	A	3183	ILE	0	0.038	0.030	30.838	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	3184	VAL	0	-0.017	-0.011	29.154	0.012	0.012	0.000	0.000	0.000	0.000
185	A	3185	ASN	0	0.033	0.020	32.474	-0.017	-0.017	0.000	0.000	0.000	0.000
186	A	3186	GLY	0	-0.034	-0.016	33.767	0.011	0.011	0.000	0.000	0.000	0.000
187	A	3187	VAL	0	-0.017	-0.016	31.585	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	3188	LYS	1	0.818	0.934	27.304	-0.040	-0.040	0.000	0.000	0.000	0.000
189	A	3189	ALA	0	-0.014	-0.014	29.373	-0.015	-0.015	0.000	0.000	0.000	0.000
190	A	3190	VAL	0	-0.005	-0.007	28.375	0.009	0.009	0.000	0.000	0.000	0.000
191	A	3191	GLY	0	0.054	0.049	24.854	0.020	0.020	0.000	0.000	0.000	0.000
192	A	3192	THR	0	-0.034	-0.038	21.256	-0.006	-0.006	0.000	0.000	0.000	0.000
193	A	3193	GLY	0	0.038	0.010	19.162	0.018	0.018	0.000	0.000	0.000	0.000
194	A	3194	ILE	0	-0.014	-0.001	18.544	-0.037	-0.037	0.000	0.000	0.000	0.000
195	A	3195	ALA	0	0.028	0.015	19.564	-0.031	-0.031	0.000	0.000	0.000	0.000
196	A	3196	PHE	0	-0.004	0.001	16.376	-0.035	-0.035	0.000	0.000	0.000	0.000
197	A	3197	GLY	0	0.044	0.041	14.613	-0.067	-0.067	0.000	0.000	0.000	0.000
198	A	3198	ASP	-1	-0.760	-0.840	11.372	-0.883	-0.883	0.000	0.000	0.000	0.000
199	A	3199	TYR	0	-0.001	-0.009	14.452	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	3200	MET	0	0.028	0.035	16.562	0.030	0.030	0.000	0.000	0.000	0.000
201	A	3201	HIS	0	0.039	0.018	18.221	0.003	0.003	0.000	0.000	0.000	0.000
202	A	3202	ILE	0	-0.010	-0.001	20.019	0.012	0.012	0.000	0.000	0.000	0.000
203	A	3203	GLY	0	0.059	0.018	23.771	0.022	0.022	0.000	0.000	0.000	0.000
204	A	3204	CYS	0	-0.074	-0.008	26.012	-0.017	-0.017	0.000	0.000	0.000	0.000
205	A	3205	LEU	0	0.046	0.015	28.070	0.019	0.019	0.000	0.000	0.000	0.000
206	A	3206	TYR	0	0.010	0.006	31.222	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	3207	ARG	1	0.942	0.960	34.647	-0.054	-0.054	0.000	0.000	0.000	0.000
208	A	3208	PRO	0	-0.026	-0.022	37.753	-0.002	-0.002	0.000	0.000	0.000	0.000
209	A	3209	GLY	0	0.018	0.018	41.398	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	3210	ILE	0	-0.035	-0.001	34.518	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	3211	PRO	0	0.016	0.002	38.807	0.004	0.004	0.000	0.000	0.000	0.000
212	A	3212	GLY	0	0.088	0.032	36.811	0.003	0.003	0.000	0.000	0.000	0.000
213	A	3213	GLU	-1	-0.818	-0.895	35.429	0.024	0.024	0.000	0.000	0.000	0.000
214	A	3214	GLN	0	-0.028	-0.030	34.370	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	3215	VAL	0	-0.077	-0.026	31.650	0.005	0.005	0.000	0.000	0.000	0.000
216	A	3216	ILE	0	0.029	0.007	27.629	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	3217	PHE	0	-0.030	-0.012	24.804	0.007	0.007	0.000	0.000	0.000	0.000
218	A	3218	ALA	0	0.029	0.017	23.148	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	3219	ALA	0	-0.004	0.003	17.933	0.015	0.015	0.000	0.000	0.000	0.000
220	A	3220	ILE	0	0.007	0.014	20.078	-0.009	-0.009	0.000	0.000	0.000	0.000
221	A	3221	PRO	0	0.028	0.022	18.079	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	3222	THR	0	-0.013	-0.013	17.726	0.050	0.050	0.000	0.000	0.000	0.000
223	A	3223	ASN	0	-0.049	-0.025	20.233	0.037	0.037	0.000	0.000	0.000	0.000
224	A	3224	THR	0	-0.020	-0.017	22.209	0.004	0.004	0.000	0.000	0.000	0.000
225	A	3225	PRO	0	0.022	-0.005	24.102	0.011	0.011	0.000	0.000	0.000	0.000
226	A	3226	GLY	0	0.043	0.020	27.645	0.014	0.014	0.000	0.000	0.000	0.000
227	A	3227	VAL	0	-0.023	-0.004	24.580	0.019	0.019	0.000	0.000	0.000	0.000
228	A	3228	THR	0	-0.002	0.010	27.243	-0.023	-0.023	0.000	0.000	0.000	0.000
229	A	3229	VAL	0	-0.029	-0.017	23.264	0.021	0.021	0.000	0.000	0.000	0.000
230	A	3230	PHE	0	0.038	0.015	26.704	-0.014	-0.014	0.000	0.000	0.000	0.000
231	A	3231	CYS	0	-0.044	-0.023	25.800	0.015	0.015	0.000	0.000	0.000	0.000
232	A	3232	ARG	1	0.748	0.850	25.938	0.049	0.049	0.000	0.000	0.000	0.000
233	A	3233	GLU	-1	-0.910	-0.962	29.301	-0.087	-0.087	0.000	0.000	0.000	0.000
234	A	3234	SER	0	-0.039	-0.029	25.999	0.015	0.015	0.000	0.000	0.000	0.000
235	A	3235	THR	0	-0.035	-0.054	27.880	0.004	0.004	0.000	0.000	0.000	0.000
236	A	3236	VAL	0	-0.058	-0.015	24.406	0.013	0.013	0.000	0.000	0.000	0.000
237	A	3237	LYS	1	0.853	0.916	27.253	0.077	0.077	0.000	0.000	0.000	0.000
238	A	3238	ASN	0	0.029	-0.008	27.816	-0.024	-0.024	0.000	0.000	0.000	0.000
239	A	3239	ASP	-1	-0.862	-0.931	29.919	-0.142	-0.142	0.000	0.000	0.000	0.000
240	A	3240	PRO	0	0.027	-0.005	25.979	0.016	0.016	0.000	0.000	0.000	0.000
241	A	3241	ALA	0	-0.034	-0.002	28.012	0.012	0.012	0.000	0.000	0.000	0.000
242	A	3242	GLU	-1	-0.822	-0.912	30.692	-0.062	-0.062	0.000	0.000	0.000	0.000
243	A	3243	HIS	0	-0.108	-0.072	29.397	0.014	0.014	0.000	0.000	0.000	0.000
244	A	3244	PRO	0	0.043	0.041	26.453	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	3245	LEU	0	-0.018	-0.009	23.355	-0.007	-0.007	0.000	0.000	0.000	0.000
246	A	3246	ALA	0	0.036	0.015	24.353	-0.013	-0.013	0.000	0.000	0.000	0.000
247	A	3247	SER	0	-0.054	-0.031	25.846	-0.014	-0.014	0.000	0.000	0.000	0.000
248	A	3248	GLN	0	-0.033	-0.024	20.060	-0.032	-0.032	0.000	0.000	0.000	0.000
249	A	3249	GLY	0	0.090	0.041	20.255	-0.035	-0.035	0.000	0.000	0.000	0.000
250	A	3250	ASP	-1	-0.797	-0.834	21.907	-0.030	-0.030	0.000	0.000	0.000	0.000
251	A	3251	GLU	-1	-0.733	-0.846	18.784	0.049	0.049	0.000	0.000	0.000	0.000
252	A	3252	LEU	0	-0.027	-0.004	21.675	0.025	0.025	0.000	0.000	0.000	0.000
253	A	3253	ASP	-1	-0.777	-0.875	23.346	0.015	0.015	0.000	0.000	0.000	0.000
254	A	3254	SER	0	-0.059	-0.045	25.002	-0.020	-0.020	0.000	0.000	0.000	0.000
255	A	3255	THR	0	-0.026	-0.009	27.264	0.024	0.024	0.000	0.000	0.000	0.000
256	A	3256	THR	0	-0.003	0.000	25.563	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	3257	VAL	0	0.004	-0.002	28.215	0.018	0.018	0.000	0.000	0.000	0.000
258	A	3258	PHE	0	0.002	-0.014	25.745	-0.012	-0.012	0.000	0.000	0.000	0.000
259	A	3259	ASP	-1	-0.890	-0.957	30.752	-0.067	-0.067	0.000	0.000	0.000	0.000
260	A	3260	ASN	0	-0.075	-0.055	33.119	-0.001	-0.001	0.000	0.000	0.000	0.000
261	A	3261	VAL	0	0.004	0.026	27.157	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	3262	PHE	0	0.009	0.008	28.372	0.013	0.013	0.000	0.000	0.000	0.000
263	A	3263	ILE	0	-0.041	-0.019	24.840	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	3264	PRO	0	0.036	0.028	24.443	0.014	0.014	0.000	0.000	0.000	0.000
265	A	3265	TRP	0	0.049	0.007	25.862	0.019	0.019	0.000	0.000	0.000	0.000
266	A	3266	GLU	-1	-0.928	-0.963	22.400	-0.045	-0.045	0.000	0.000	0.000	0.000
267	A	3267	GLN	0	-0.043	-0.029	20.543	0.007	0.007	0.000	0.000	0.000	0.000
268	A	3268	VAL	0	-0.030	-0.007	22.621	0.011	0.011	0.000	0.000	0.000	0.000
269	A	3269	PHE	0	-0.014	-0.023	18.916	0.018	0.018	0.000	0.000	0.000	0.000
270	A	3270	HIS	0	-0.063	-0.052	24.876	0.007	0.007	0.000	0.000	0.000	0.000
271	A	3271	ILE	0	0.010	0.008	28.432	-0.011	-0.011	0.000	0.000	0.000	0.000
272	A	3272	GLY	0	0.072	0.035	31.523	0.005	0.005	0.000	0.000	0.000	0.000
273	A	3273	ASN	0	-0.043	-0.032	33.953	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	3274	PRO	0	0.035	0.008	34.536	0.010	0.010	0.000	0.000	0.000	0.000
275	A	3275	GLU	-1	-0.819	-0.902	36.006	0.109	0.109	0.000	0.000	0.000	0.000
276	A	3276	HIS	0	0.014	0.017	28.432	0.003	0.003	0.000	0.000	0.000	0.000
277	A	3277	ALA	0	0.031	0.001	31.346	0.015	0.015	0.000	0.000	0.000	0.000
278	A	3278	LYS	1	0.784	0.863	32.422	-0.103	-0.103	0.000	0.000	0.000	0.000
279	A	3279	LEU	0	-0.033	-0.025	32.249	0.003	0.003	0.000	0.000	0.000	0.000
280	A	3280	TYR	0	-0.015	0.001	26.876	0.012	0.012	0.000	0.000	0.000	0.000
281	A	3281	PRO	0	0.006	0.014	26.709	0.023	0.023	0.000	0.000	0.000	0.000
282	A	3282	GLN	0	-0.010	-0.009	26.622	0.017	0.017	0.000	0.000	0.000	0.000
283	A	3283	ARG	1	0.944	0.984	25.315	-0.313	-0.313	0.000	0.000	0.000	0.000
284	A	3284	ILE	0	-0.022	-0.001	21.433	0.039	0.039	0.000	0.000	0.000	0.000
285	A	3285	PHE	0	-0.007	-0.014	21.915	0.027	0.027	0.000	0.000	0.000	0.000
286	A	3286	ASP	-1	-0.816	-0.868	23.462	0.350	0.350	0.000	0.000	0.000	0.000
287	A	3287	TRP	0	0.001	-0.020	18.468	0.019	0.019	0.000	0.000	0.000	0.000
288	A	3288	VAL	0	0.028	0.023	19.737	0.027	0.027	0.000	0.000	0.000	0.000
289	A	3289	HIS	0	-0.005	-0.005	20.903	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	3290	TYR	0	-0.011	-0.039	18.652	0.017	0.017	0.000	0.000	0.000	0.000
291	A	3291	HIS	0	-0.030	-0.028	15.152	-0.071	-0.071	0.000	0.000	0.000	0.000
292	A	3292	ILE	0	0.004	0.002	20.183	-0.025	-0.025	0.000	0.000	0.000	0.000
293	A	3293	LEU	0	0.016	0.026	23.066	-0.021	-0.021	0.000	0.000	0.000	0.000
294	A	3294	ILE	0	-0.033	-0.014	18.497	-0.015	-0.015	0.000	0.000	0.000	0.000
295	A	3295	ARG	1	0.898	0.949	20.595	-0.214	-0.214	0.000	0.000	0.000	0.000
296	A	3296	GLN	0	0.001	-0.004	22.173	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	3297	VAL	0	-0.025	-0.009	24.457	-0.026	-0.026	0.000	0.000	0.000	0.000
298	A	3298	LEU	0	0.019	0.009	19.477	-0.021	-0.021	0.000	0.000	0.000	0.000
299	A	3299	ARG	1	0.846	0.924	23.858	-0.137	-0.137	0.000	0.000	0.000	0.000
300	A	3300	ALA	0	0.005	-0.005	26.429	-0.023	-0.023	0.000	0.000	0.000	0.000
301	A	3301	GLU	-1	-0.828	-0.882	24.339	0.256	0.256	0.000	0.000	0.000	0.000
302	A	3302	LEU	0	-0.033	-0.011	25.266	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	3303	ILE	0	0.004	-0.003	27.529	-0.019	-0.019	0.000	0.000	0.000	0.000
304	A	3304	VAL	0	0.012	0.009	31.003	-0.014	-0.014	0.000	0.000	0.000	0.000
305	A	3305	GLY	0	0.025	0.017	29.789	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	3306	LEU	0	-0.013	-0.011	29.696	-0.014	-0.014	0.000	0.000	0.000	0.000
307	A	3307	ALA	0	0.020	0.009	32.353	-0.011	-0.011	0.000	0.000	0.000	0.000
308	A	3308	ILE	0	0.002	0.014	33.242	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	3309	LEU	0	0.013	0.013	30.056	-0.008	-0.008	0.000	0.000	0.000	0.000
310	A	3310	ILE	0	0.018	0.011	34.703	-0.008	-0.008	0.000	0.000	0.000	0.000
311	A	3311	THR	0	-0.024	-0.034	37.372	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	3312	GLU	-1	-0.898	-0.938	36.629	0.056	0.056	0.000	0.000	0.000	0.000
313	A	3313	HIS	0	-0.081	-0.017	37.157	-0.001	-0.001	0.000	0.000	0.000	0.000
314	A	3314	ILE	0	-0.006	-0.010	39.482	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	3315	GLY	0	-0.005	0.002	42.339	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	3316	THR	0	-0.031	-0.036	43.491	0.002	0.002	0.000	0.000	0.000	0.000
317	A	3317	SER	0	0.052	0.028	40.619	0.001	0.001	0.000	0.000	0.000	0.000
318	A	3318	LYS	1	0.961	0.984	42.536	-0.031	-0.031	0.000	0.000	0.000	0.000
319	A	3319	LEU	0	-0.034	-0.011	45.353	0.000	0.000	0.000	0.000	0.000	0.000
320	A	3320	PRO	0	0.062	0.031	46.410	0.003	0.003	0.000	0.000	0.000	0.000
321	A	3321	THR	0	-0.007	-0.009	47.419	0.004	0.004	0.000	0.000	0.000	0.000
322	A	3322	VAL	0	0.013	0.013	42.569	0.002	0.002	0.000	0.000	0.000	0.000
323	A	3323	SER	0	0.008	-0.008	42.449	0.004	0.004	0.000	0.000	0.000	0.000
324	A	3324	ALA	0	0.000	0.005	42.360	0.006	0.006	0.000	0.000	0.000	0.000
325	A	3325	ARG	1	0.841	0.914	42.162	-0.046	-0.046	0.000	0.000	0.000	0.000
326	A	3326	VAL	0	0.014	0.002	37.147	0.004	0.004	0.000	0.000	0.000	0.000
327	A	3327	ALA	0	0.003	0.003	37.971	0.009	0.009	0.000	0.000	0.000	0.000
328	A	3328	LYS	1	0.868	0.928	38.937	-0.071	-0.071	0.000	0.000	0.000	0.000
329	A	3329	LEU	0	0.014	0.009	35.188	0.007	0.007	0.000	0.000	0.000	0.000
330	A	3330	VAL	0	0.015	0.004	34.257	0.011	0.011	0.000	0.000	0.000	0.000
331	A	3331	ALA	0	-0.025	-0.012	34.674	0.013	0.013	0.000	0.000	0.000	0.000
332	A	3332	PHE	0	0.000	0.004	31.703	0.010	0.010	0.000	0.000	0.000	0.000
333	A	3333	HIS	0	0.018	0.006	27.060	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	3334	LEU	0	0.018	0.006	30.648	0.019	0.019	0.000	0.000	0.000	0.000
335	A	3335	ALA	0	0.000	0.014	32.557	0.013	0.013	0.000	0.000	0.000	0.000
336	A	3336	MET	0	-0.039	0.014	28.946	0.006	0.006	0.000	0.000	0.000	0.000
337	A	3337	GLN	0	0.030	-0.002	26.134	0.009	0.009	0.000	0.000	0.000	0.000
338	A	3338	ALA	0	-0.024	-0.002	28.503	0.024	0.024	0.000	0.000	0.000	0.000
339	A	3339	HIS	0	-0.041	-0.023	30.350	0.005	0.005	0.000	0.000	0.000	0.000
340	A	3340	LEU	0	-0.015	-0.002	22.821	0.017	0.017	0.000	0.000	0.000	0.000
341	A	3341	ILE	0	0.029	0.007	26.249	0.025	0.025	0.000	0.000	0.000	0.000
342	A	3342	ALA	0	0.028	0.017	27.429	0.014	0.014	0.000	0.000	0.000	0.000
343	A	3343	SER	0	-0.056	-0.021	26.582	0.010	0.010	0.000	0.000	0.000	0.000
344	A	3344	GLU	-1	-0.746	-0.815	21.913	0.564	0.564	0.000	0.000	0.000	0.000
345	A	3345	GLU	-1	-0.848	-0.890	25.670	0.449	0.449	0.000	0.000	0.000	0.000
346	A	3346	THR	0	-0.064	-0.030	28.485	-0.016	-0.016	0.000	0.000	0.000	0.000
347	A	3347	GLY	0	0.043	0.025	26.896	-0.018	-0.018	0.000	0.000	0.000	0.000
348	A	3348	PHE	0	-0.050	-0.022	26.771	-0.021	-0.021	0.000	0.000	0.000	0.000
349	A	3349	HIS	0	-0.010	-0.016	23.948	0.003	0.003	0.000	0.000	0.000	0.000
350	A	3350	THR	0	-0.073	-0.043	22.381	-0.041	-0.041	0.000	0.000	0.000	0.000
351	A	3351	LYS	1	0.950	0.965	25.314	-0.317	-0.317	0.000	0.000	0.000	0.000
352	A	3352	GLY	0	0.041	0.028	21.633	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	3353	GLY	0	-0.041	-0.008	21.271	0.050	0.050	0.000	0.000	0.000	0.000
354	A	3354	ARG	1	0.796	0.874	16.797	-0.695	-0.695	0.000	0.000	0.000	0.000
355	A	3355	TYR	0	-0.075	-0.042	20.866	-0.067	-0.067	0.000	0.000	0.000	0.000
356	A	3356	LYS	1	0.844	0.903	21.329	-0.386	-0.386	0.000	0.000	0.000	0.000
357	A	3357	PRO	0	0.011	0.018	22.177	-0.027	-0.027	0.000	0.000	0.000	0.000
358	A	3358	ASN	0	-0.016	-0.034	25.223	-0.025	-0.025	0.000	0.000	0.000	0.000
359	A	3359	PRO	0	0.065	0.006	27.447	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	3360	LEU	0	0.020	0.028	29.123	-0.013	-0.013	0.000	0.000	0.000	0.000
361	A	3361	ILE	0	-0.019	-0.008	30.738	-0.012	-0.012	0.000	0.000	0.000	0.000
362	A	3362	TYR	0	0.032	0.006	25.491	0.002	0.002	0.000	0.000	0.000	0.000
363	A	3363	ASP	-1	-0.795	-0.898	28.609	0.246	0.246	0.000	0.000	0.000	0.000
364	A	3364	PHE	0	-0.034	-0.015	30.539	-0.020	-0.020	0.000	0.000	0.000	0.000
365	A	3365	GLY	0	0.026	0.011	30.430	-0.012	-0.012	0.000	0.000	0.000	0.000
366	A	3366	ARG	1	0.832	0.910	26.517	-0.234	-0.234	0.000	0.000	0.000	0.000
367	A	3367	ALA	0	0.004	0.006	30.294	-0.015	-0.015	0.000	0.000	0.000	0.000
368	A	3368	HIS	0	0.002	-0.006	33.531	-0.022	-0.022	0.000	0.000	0.000	0.000
369	A	3369	PHE	0	0.050	0.005	29.139	-0.011	-0.011	0.000	0.000	0.000	0.000
370	A	3370	LEU	0	-0.034	-0.022	30.524	-0.015	-0.015	0.000	0.000	0.000	0.000
371	A	3371	GLN	0	-0.042	-0.016	33.797	-0.008	-0.008	0.000	0.000	0.000	0.000
372	A	3372	ASN	0	-0.054	-0.028	35.915	-0.016	-0.016	0.000	0.000	0.000	0.000
373	A	3373	GLN	0	0.033	0.022	31.401	-0.010	-0.010	0.000	0.000	0.000	0.000
374	A	3374	MET	0	0.024	0.013	34.839	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	3375	SER	0	-0.001	-0.001	37.772	-0.006	-0.006	0.000	0.000	0.000	0.000
376	A	3376	VAL	0	-0.013	-0.003	33.728	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	3377	MET	0	-0.012	0.014	35.165	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	3378	TYR	0	-0.063	-0.046	36.364	-0.006	-0.006	0.000	0.000	0.000	0.000
379	A	3379	GLU	-1	-0.777	-0.875	39.302	0.063	0.063	0.000	0.000	0.000	0.000
380	A	3380	LEU	0	-0.026	-0.004	33.523	-0.003	-0.003	0.000	0.000	0.000	0.000
381	A	3381	LEU	0	-0.002	-0.012	36.859	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	3382	ASP	-1	-0.898	-0.931	39.350	0.032	0.032	0.000	0.000	0.000	0.000
383	A	3383	LEU	0	-0.048	-0.021	39.202	-0.003	-0.003	0.000	0.000	0.000	0.000
384	A	3384	ALA	0	-0.006	0.002	37.979	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	3385	GLY	0	0.027	0.021	40.000	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	3386	ARG	1	0.962	0.956	42.072	0.000	0.000	0.000	0.000	0.000	0.000
387	A	3387	SER	0	0.004	-0.001	39.198	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	3388	SER	0	-0.008	0.015	37.432	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	3389	LEU	0	0.011	0.005	38.229	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	3390	MET	0	-0.071	-0.036	40.890	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	3391	ILE	0	-0.042	-0.017	36.061	0.001	0.001	0.000	0.000	0.000	0.000
392	A	3392	PRO	0	-0.041	-0.018	39.869	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	3393	SER	0	0.018	0.008	38.024	0.000	0.000	0.000	0.000	0.000	0.000
394	A	3394	GLU	-1	-0.717	-0.813	34.372	-0.078	-0.078	0.000	0.000	0.000	0.000
395	A	3395	GLY	0	0.023	0.018	37.770	0.002	0.002	0.000	0.000	0.000	0.000
396	A	3396	GLN	0	-0.016	-0.014	40.819	0.004	0.004	0.000	0.000	0.000	0.000
397	A	3397	TRP	0	-0.036	-0.035	39.555	0.008	0.008	0.000	0.000	0.000	0.000
398	A	3398	ASP	-1	-0.880	-0.948	38.415	-0.080	-0.080	0.000	0.000	0.000	0.000
399	A	3399	ASP	-1	-0.842	-0.900	41.939	-0.060	-0.060	0.000	0.000	0.000	0.000
400	A	3400	SER	0	-0.022	-0.014	45.371	0.004	0.004	0.000	0.000	0.000	0.000
401	A	3401	GLN	0	-0.045	-0.015	47.591	0.006	0.006	0.000	0.000	0.000	0.000
402	A	3402	SER	0	-0.048	-0.050	48.611	0.005	0.005	0.000	0.000	0.000	0.000
403	A	3403	GLY	0	0.065	0.047	45.395	0.003	0.003	0.000	0.000	0.000	0.000
404	A	3404	GLN	0	-0.026	-0.036	45.303	0.005	0.005	0.000	0.000	0.000	0.000
405	A	3405	TRP	0	0.034	0.010	47.331	0.007	0.007	0.000	0.000	0.000	0.000
406	A	3406	PHE	0	0.018	0.016	43.203	0.005	0.005	0.000	0.000	0.000	0.000
407	A	3407	VAL	0	0.025	0.024	42.692	0.004	0.004	0.000	0.000	0.000	0.000
408	A	3408	LYS	1	0.872	0.933	44.284	0.026	0.026	0.000	0.000	0.000	0.000
409	A	3409	LEU	0	-0.035	-0.007	45.942	0.004	0.004	0.000	0.000	0.000	0.000
410	A	3410	ASN	0	-0.059	-0.041	41.181	0.007	0.007	0.000	0.000	0.000	0.000
411	A	3411	ASN	0	0.037	0.018	42.168	0.002	0.002	0.000	0.000	0.000	0.000
412	A	3412	GLY	0	0.029	0.014	43.354	0.002	0.002	0.000	0.000	0.000	0.000
413	A	3413	PRO	0	-0.045	-0.023	43.347	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	3414	LYS	1	0.878	0.934	35.216	-0.038	-0.038	0.000	0.000	0.000	0.000
415	A	3415	GLY	0	0.010	0.026	39.398	-0.002	-0.002	0.000	0.000	0.000	0.000
416	A	3416	ASN	0	-0.004	-0.022	35.371	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	3417	PRO	0	0.013	0.005	38.030	0.001	0.001	0.000	0.000	0.000	0.000
418	A	3418	ARG	1	0.830	0.885	35.048	0.070	0.070	0.000	0.000	0.000	0.000
419	A	3419	GLU	-1	-0.843	-0.915	33.385	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	3420	ARG	1	0.816	0.926	34.789	0.004	0.004	0.000	0.000	0.000	0.000
421	A	3421	VAL	0	0.026	0.007	35.760	0.003	0.003	0.000	0.000	0.000	0.000
422	A	3422	GLN	0	-0.002	-0.002	30.660	-0.005	-0.005	0.000	0.000	0.000	0.000
423	A	3423	ILE	0	0.000	0.000	31.744	0.002	0.002	0.000	0.000	0.000	0.000
424	A	3424	GLY	0	0.018	0.005	33.066	0.005	0.005	0.000	0.000	0.000	0.000
425	A	3425	ARG	1	0.799	0.882	31.820	0.072	0.072	0.000	0.000	0.000	0.000
426	A	3426	VAL	0	0.021	0.024	28.016	-0.002	-0.002	0.000	0.000	0.000	0.000
427	A	3427	ILE	0	-0.027	-0.015	30.380	0.005	0.005	0.000	0.000	0.000	0.000
428	A	3428	ARG	1	0.974	0.987	32.972	0.052	0.052	0.000	0.000	0.000	0.000
429	A	3429	ASP	-1	-0.766	-0.867	28.691	-0.058	-0.058	0.000	0.000	0.000	0.000
430	A	3430	LEU	0	-0.031	-0.030	26.826	0.002	0.002	0.000	0.000	0.000	0.000
431	A	3431	TYR	0	-0.027	-0.022	30.056	0.009	0.009	0.000	0.000	0.000	0.000
432	A	3432	LEU	0	-0.060	-0.023	33.497	0.001	0.001	0.000	0.000	0.000	0.000
433	A	3433	THR	0	-0.021	-0.004	31.170	-0.011	-0.011	0.000	0.000	0.000	0.000
434	A	3434	ASP	-1	-0.811	-0.903	31.985	-0.043	-0.043	0.000	0.000	0.000	0.000
435	A	3435	TRP	0	-0.009	-0.011	23.167	0.020	0.020	0.000	0.000	0.000	0.000
436	A	3436	GLY	0	0.013	0.005	28.162	0.011	0.011	0.000	0.000	0.000	0.000
437	A	3437	GLY	0	0.021	0.015	29.958	0.014	0.014	0.000	0.000	0.000	0.000
438	A	3438	ARG	1	0.905	0.958	22.883	0.019	0.019	0.000	0.000	0.000	0.000
439	A	3439	GLN	0	-0.052	-0.023	25.381	0.032	0.032	0.000	0.000	0.000	0.000
440	A	3440	PHE	0	0.002	0.004	28.013	0.015	0.015	0.000	0.000	0.000	0.000
441	A	3441	MET	0	-0.008	-0.027	31.167	0.012	0.012	0.000	0.000	0.000	0.000
442	A	3442	PHE	0	-0.016	0.020	21.808	0.005	0.005	0.000	0.000	0.000	0.000
443	A	3443	GLU	-1	-0.819	-0.929	26.621	0.163	0.163	0.000	0.000	0.000	0.000
444	A	3444	ASN	0	-0.064	-0.005	29.944	0.006	0.006	0.000	0.000	0.000	0.000
445	A	3445	PHE	0	0.040	-0.003	28.431	-0.008	-0.008	0.000	0.000	0.000	0.000
446	A	3446	ASN	0	-0.108	-0.030	28.704	0.010	0.010	0.000	0.000	0.000	0.000
447	A	3447	GLY	0	0.030	-0.003	32.171	0.013	0.013	0.000	0.000	0.000	0.000
448	A	3448	THR	0	-0.021	0.003	35.515	-0.004	-0.004	0.000	0.000	0.000	0.000
449	A	3449	PRO	0	0.012	-0.014	39.166	0.007	0.007	0.000	0.000	0.000	0.000
450	A	3450	LEU	0	0.062	0.041	39.020	0.006	0.006	0.000	0.000	0.000	0.000
451	A	3451	PHE	0	-0.053	-0.030	41.048	0.002	0.002	0.000	0.000	0.000	0.000
452	A	3452	ALA	0	-0.020	-0.018	37.721	-0.001	-0.001	0.000	0.000	0.000	0.000
453	A	3453	VAL	0	0.055	0.032	36.268	0.006	0.006	0.000	0.000	0.000	0.000
454	A	3454	PHE	0	0.064	0.046	38.136	0.008	0.008	0.000	0.000	0.000	0.000
455	A	3455	ALA	0	0.034	0.030	40.903	0.001	0.001	0.000	0.000	0.000	0.000
456	A	3456	ALA	0	-0.061	-0.032	35.799	0.001	0.001	0.000	0.000	0.000	0.000
457	A	3457	THR	0	0.005	-0.019	36.492	0.013	0.013	0.000	0.000	0.000	0.000
458	A	3458	MET	0	-0.025	-0.016	38.654	0.001	0.001	0.000	0.000	0.000	0.000
459	A	3459	THR	0	-0.028	-0.006	40.605	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	3460	ARG	1	0.834	0.912	35.223	-0.154	-0.154	0.000	0.000	0.000	0.000
461	A	3461	ASP	-1	-0.893	-0.933	36.696	0.202	0.202	0.000	0.000	0.000	0.000
462	A	3462	ASP	-1	-0.862	-0.913	39.168	0.148	0.148	0.000	0.000	0.000	0.000
463	A	3463	MET	0	-0.035	-0.024	38.866	-0.010	-0.010	0.000	0.000	0.000	0.000
464	A	3464	SER	0	0.032	0.026	43.719	-0.008	-0.008	0.000	0.000	0.000	0.000
465	A	3465	ALA	0	-0.009	-0.015	47.308	0.003	0.003	0.000	0.000	0.000	0.000
466	A	3466	ALA	0	0.027	0.006	48.809	0.000	0.000	0.000	0.000	0.000	0.000
467	A	3467	GLY	0	0.001	-0.002	45.251	0.004	0.004	0.000	0.000	0.000	0.000
468	A	3468	THR	0	-0.002	-0.018	41.336	-0.006	-0.006	0.000	0.000	0.000	0.000
469	A	3469	TYR	0	-0.018	-0.017	40.057	-0.003	-0.003	0.000	0.000	0.000	0.000
470	A	3470	GLY	0	0.002	0.018	46.312	-0.006	-0.006	0.000	0.000	0.000	0.000
471	A	3471	LYS	1	0.926	0.998	48.531	-0.127	-0.127	0.000	0.000	0.000	0.000
472	A	3472	PHE	0	-0.033	-0.031	49.331	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	3473	ALA	0	0.062	0.027	51.076	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	3474	SER	0	0.049	0.017	53.002	-0.006	-0.006	0.000	0.000	0.000	0.000
475	A	3475	GLN	0	0.035	0.018	53.275	0.001	0.001	0.000	0.000	0.000	0.000
476	A	3476	VAL	0	-0.067	-0.030	54.481	-0.004	-0.004	0.000	0.000	0.000	0.000
477	A	3477	CYS	0	-0.072	-0.035	56.505	-0.004	-0.004	0.000	0.000	0.000	0.000
478	A	3478	GLY	0	-0.029	0.002	58.905	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	3479	ILE	0	-0.081	-0.059	57.351	-0.003	-0.003	0.000	0.000	0.000	0.000
480	A	3480	GLU	-1	-0.970	-1.005	55.833	0.092	0.092	0.000	0.000	0.000	0.000
481	A	3481	PHE	0	0.008	0.019	48.026	0.003	0.003	0.000	0.000	0.000	0.000
482	A	3482	GLY	0	0.003	0.018	52.005	-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:3001:MET)