FMO DATABASE

FMODB ID: VKK81

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	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	482
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9396228.736009
FMO2-HF: Nuclear repulsion	9206571.381455
FMO2-HF: Total energy	-189657.354553
FMO2-MP2: Total energy	-190215.026948

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.
-22.514	-14.683	16.883	-6.672	-18.035	-0.045

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 : -0.001

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	0.016	0.011	3.873	-0.934	0.828	-0.008	-0.919	-0.835	0.004
4	A	3004	GLY	0	0.051	0.004	6.515	0.485	0.485	0.000	0.000	0.000	0.000
5	A	3005	LYS	1	0.799	0.881	9.303	1.624	1.624	0.000	0.000	0.000	0.000
6	A	3006	GLN	0	0.025	0.010	6.685	-0.612	-0.612	0.000	0.000	0.000	0.000
7	A	3007	TYR	0	-0.051	-0.032	8.894	0.253	0.253	0.000	0.000	0.000	0.000
8	A	3008	LEU	0	0.036	0.009	10.460	0.228	0.228	0.000	0.000	0.000	0.000
9	A	3009	GLU	-1	-0.843	-0.903	13.478	-1.191	-1.191	0.000	0.000	0.000	0.000
10	A	3010	SER	0	-0.061	-0.046	11.624	0.035	0.035	0.000	0.000	0.000	0.000
11	A	3011	LEU	0	-0.022	-0.010	13.855	0.116	0.116	0.000	0.000	0.000	0.000
12	A	3012	ASN	0	-0.059	-0.011	16.389	0.134	0.134	0.000	0.000	0.000	0.000
13	A	3013	ASP	-1	-0.794	-0.869	17.886	-0.428	-0.428	0.000	0.000	0.000	0.000
14	A	3014	GLY	0	0.006	0.006	19.974	0.036	0.036	0.000	0.000	0.000	0.000
15	A	3015	ARG	1	0.764	0.841	16.024	0.444	0.444	0.000	0.000	0.000	0.000
16	A	3016	VAL	0	0.004	0.014	23.001	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	3017	VAL	0	-0.019	-0.029	22.527	0.020	0.020	0.000	0.000	0.000	0.000
18	A	3018	TRP	0	0.004	0.013	26.019	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	3019	VAL	0	-0.014	-0.012	26.172	0.008	0.008	0.000	0.000	0.000	0.000
20	A	3020	GLY	0	0.013	0.012	29.138	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	3021	ASN	0	-0.051	-0.035	32.765	0.004	0.004	0.000	0.000	0.000	0.000
22	A	3022	GLU	-1	-0.931	-0.958	30.663	-0.138	-0.138	0.000	0.000	0.000	0.000
23	A	3023	LYN	0	-0.012	0.011	26.726	0.004	0.004	0.000	0.000	0.000	0.000
24	A	3024	ILE	0	-0.057	-0.029	23.770	-0.009	-0.009	0.000	0.000	0.000	0.000
25	A	3025	ASP	-1	-0.859	-0.926	26.315	-0.315	-0.315	0.000	0.000	0.000	0.000
26	A	3026	ASN	0	0.042	-0.002	19.724	-0.035	-0.035	0.000	0.000	0.000	0.000
27	A	3027	VAL	0	0.004	0.010	19.169	0.004	0.004	0.000	0.000	0.000	0.000
28	A	3028	ALA	0	0.008	0.011	17.027	0.019	0.019	0.000	0.000	0.000	0.000
29	A	3029	THR	0	-0.024	-0.023	18.797	-0.035	-0.035	0.000	0.000	0.000	0.000
30	A	3030	HIS	0	0.052	0.044	22.015	0.022	0.022	0.000	0.000	0.000	0.000
31	A	3031	PRO	0	-0.026	-0.036	24.273	0.000	0.000	0.000	0.000	0.000	0.000
32	A	3032	LEU	0	0.019	0.027	26.426	0.014	0.014	0.000	0.000	0.000	0.000
33	A	3033	THR	0	-0.029	-0.030	21.691	0.032	0.032	0.000	0.000	0.000	0.000
34	A	3034	ARG	1	0.868	0.938	20.078	0.257	0.257	0.000	0.000	0.000	0.000
35	A	3035	ASP	-1	-0.766	-0.857	18.721	-0.299	-0.299	0.000	0.000	0.000	0.000
36	A	3036	TYR	0	-0.023	-0.050	17.108	-0.015	-0.015	0.000	0.000	0.000	0.000
37	A	3037	ALA	0	0.027	0.021	15.673	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	3038	GLU	-1	-0.836	-0.921	14.184	-0.525	-0.525	0.000	0.000	0.000	0.000
39	A	3039	ARG	1	0.763	0.877	13.944	0.256	0.256	0.000	0.000	0.000	0.000
40	A	3040	VAL	0	0.002	0.005	11.019	0.077	0.077	0.000	0.000	0.000	0.000
41	A	3041	ALA	0	-0.019	-0.007	9.955	-0.130	-0.130	0.000	0.000	0.000	0.000
42	A	3042	GLN	0	0.020	0.013	9.254	-0.278	-0.278	0.000	0.000	0.000	0.000
43	A	3043	PHE	0	-0.003	-0.006	7.223	0.110	0.110	0.000	0.000	0.000	0.000
44	A	3044	TYR	0	-0.042	-0.016	4.327	0.406	0.596	-0.001	-0.012	-0.176	0.000
45	A	3045	ASP	-1	-0.785	-0.912	4.961	-2.623	-2.582	-0.001	-0.003	-0.037	0.000
46	A	3046	LEU	0	-0.043	-0.014	6.589	-0.157	-0.157	0.000	0.000	0.000	0.000
47	A	3047	HIS	0	-0.023	0.005	2.945	0.518	1.131	2.172	-0.770	-2.014	0.001
48	A	3048	HIS	0	-0.080	-0.043	2.626	-5.425	-2.107	1.787	-1.638	-3.467	-0.018
49	A	3049	ARG	1	0.745	0.834	4.310	0.397	0.466	0.000	-0.008	-0.060	0.000
50	A	3050	PRO	0	-0.018	-0.020	6.908	0.285	0.285	0.000	0.000	0.000	0.000
51	A	3051	ASP	-1	-0.866	-0.916	8.382	0.085	0.085	0.000	0.000	0.000	0.000
52	A	3052	LEU	0	0.021	0.014	8.000	0.147	0.147	0.000	0.000	0.000	0.000
53	A	3053	GLN	0	0.014	0.016	4.289	0.711	0.808	-0.001	-0.007	-0.089	0.000
54	A	3054	ASP	-1	-0.901	-0.933	6.067	2.452	2.452	0.000	0.000	0.000	0.000
55	A	3055	VAL	0	-0.009	-0.011	8.721	0.371	0.371	0.000	0.000	0.000	0.000
56	A	3056	LEU	0	0.062	0.035	5.761	0.101	0.101	0.000	0.000	0.000	0.000
57	A	3057	THR	0	-0.037	-0.023	2.166	0.974	0.783	3.163	-0.647	-2.325	0.004
58	A	3058	PHE	0	-0.036	-0.024	5.239	-2.348	-2.269	-0.001	-0.030	-0.048	0.000
59	A	3059	VAL	0	-0.002	0.002	6.428	1.272	1.272	0.000	0.000	0.000	0.000
60	A	3060	ASP	-1	-0.772	-0.849	7.303	2.532	2.532	0.000	0.000	0.000	0.000
61	A	3061	ALA	0	-0.022	-0.028	9.366	-0.376	-0.376	0.000	0.000	0.000	0.000
62	A	3062	ASP	-1	-0.799	-0.870	9.398	1.816	1.816	0.000	0.000	0.000	0.000
63	A	3063	GLY	0	-0.019	-0.007	10.842	-0.225	-0.225	0.000	0.000	0.000	0.000
64	A	3064	VAL	0	-0.031	-0.010	4.621	-0.209	-0.127	-0.001	-0.006	-0.074	0.000
65	A	3065	ARG	1	0.876	0.934	3.720	-2.971	-2.326	0.056	-0.137	-0.564	0.001
66	A	3066	ARG	1	0.826	0.863	2.323	-3.701	-3.141	4.138	-1.733	-2.965	-0.007
67	A	3067	SER	0	0.063	0.007	2.350	0.595	-1.357	3.410	1.347	-2.805	-0.003
68	A	3068	ARG	1	0.806	0.879	4.064	-4.350	-4.644	0.038	0.475	-0.218	0.000
69	A	3069	GLN	0	0.055	0.049	5.719	-1.344	-1.344	0.000	0.000	0.000	0.000
70	A	3070	TRP	0	-0.039	-0.033	4.555	-0.939	-0.805	-0.001	-0.014	-0.118	0.000
71	A	3071	GLN	0	-0.042	0.008	8.621	-0.363	-0.363	0.000	0.000	0.000	0.000
72	A	3072	ASP	-1	-0.779	-0.856	10.848	1.033	1.033	0.000	0.000	0.000	0.000
73	A	3073	PRO	0	-0.019	0.020	14.530	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	3074	LYS	1	0.935	0.941	15.839	-1.207	-1.207	0.000	0.000	0.000	0.000
75	A	3075	ASP	-1	-0.793	-0.884	20.582	0.617	0.617	0.000	0.000	0.000	0.000
76	A	3076	ALA	0	0.065	0.041	21.292	0.061	0.061	0.000	0.000	0.000	0.000
77	A	3077	ALA	0	-0.032	-0.027	20.968	0.022	0.022	0.000	0.000	0.000	0.000
78	A	3078	GLY	0	-0.015	-0.012	17.371	0.074	0.074	0.000	0.000	0.000	0.000
79	A	3079	LEU	0	-0.013	-0.007	16.748	0.132	0.132	0.000	0.000	0.000	0.000
80	A	3080	ARG	1	0.851	0.907	17.940	-0.483	-0.483	0.000	0.000	0.000	0.000
81	A	3081	VAL	0	-0.038	-0.014	13.308	0.012	0.012	0.000	0.000	0.000	0.000
82	A	3082	LYS	1	0.835	0.931	12.098	-1.505	-1.505	0.000	0.000	0.000	0.000
83	A	3083	ARG	1	0.821	0.874	14.211	-0.513	-0.513	0.000	0.000	0.000	0.000
84	A	3084	LYS	1	0.952	0.980	14.611	-0.835	-0.835	0.000	0.000	0.000	0.000
85	A	3085	TYR	0	-0.005	0.000	7.170	-0.280	-0.280	0.000	0.000	0.000	0.000
86	A	3086	HIS	0	-0.015	-0.033	12.056	-0.045	-0.045	0.000	0.000	0.000	0.000
87	A	3087	GLU	-1	-0.789	-0.893	14.139	0.415	0.415	0.000	0.000	0.000	0.000
88	A	3088	THR	0	-0.058	-0.039	11.581	-0.144	-0.144	0.000	0.000	0.000	0.000
89	A	3089	ILE	0	-0.020	-0.001	9.035	-0.156	-0.156	0.000	0.000	0.000	0.000
90	A	3090	LEU	0	-0.007	-0.009	13.102	-0.175	-0.175	0.000	0.000	0.000	0.000
91	A	3091	ARG	1	0.704	0.806	16.732	-0.496	-0.496	0.000	0.000	0.000	0.000
92	A	3092	GLU	-1	-0.798	-0.861	13.221	0.076	0.076	0.000	0.000	0.000	0.000
93	A	3093	ILE	0	-0.042	-0.008	11.781	-0.101	-0.101	0.000	0.000	0.000	0.000
94	A	3094	ALA	0	0.035	0.019	16.469	0.036	0.036	0.000	0.000	0.000	0.000
95	A	3095	ALA	0	0.008	0.015	20.112	0.009	0.009	0.000	0.000	0.000	0.000
96	A	3096	GLY	0	0.073	0.046	19.399	0.004	0.004	0.000	0.000	0.000	0.000
97	A	3097	SER	0	-0.075	-0.044	20.425	0.010	0.010	0.000	0.000	0.000	0.000
98	A	3098	TYR	0	-0.068	-0.051	17.314	-0.044	-0.044	0.000	0.000	0.000	0.000
99	A	3099	GLY	0	0.002	-0.014	18.785	0.059	0.059	0.000	0.000	0.000	0.000
100	A	3100	ARG	1	0.845	0.918	17.249	-0.182	-0.182	0.000	0.000	0.000	0.000
101	A	3101	LEU	0	0.078	0.051	12.745	-0.066	-0.066	0.000	0.000	0.000	0.000
102	A	3102	PRO	0	0.026	0.019	9.708	0.091	0.091	0.000	0.000	0.000	0.000
103	A	3103	ASP	-1	-0.775	-0.877	10.335	1.047	1.047	0.000	0.000	0.000	0.000
104	A	3104	ALA	0	-0.035	-0.002	11.811	0.037	0.037	0.000	0.000	0.000	0.000
105	A	3105	HIS	0	-0.002	-0.028	13.999	-0.007	-0.007	0.000	0.000	0.000	0.000
106	A	3106	ASN	0	-0.024	-0.013	9.334	-0.180	-0.180	0.000	0.000	0.000	0.000
107	A	3107	TYR	0	0.009	-0.035	12.068	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	3108	THR	0	-0.049	-0.026	13.924	-0.040	-0.040	0.000	0.000	0.000	0.000
109	A	3109	PHE	0	0.051	0.013	14.940	-0.045	-0.045	0.000	0.000	0.000	0.000
110	A	3110	THR	0	-0.022	-0.026	14.599	-0.046	-0.046	0.000	0.000	0.000	0.000
111	A	3111	THR	0	-0.022	-0.009	17.099	-0.026	-0.026	0.000	0.000	0.000	0.000
112	A	3112	TYR	0	-0.042	-0.053	18.782	-0.036	-0.036	0.000	0.000	0.000	0.000
113	A	3113	ALA	0	0.020	0.015	17.364	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	3114	ASP	-1	-0.873	-0.910	19.462	0.613	0.613	0.000	0.000	0.000	0.000
115	A	3115	ASP	-1	-0.854	-0.930	22.270	0.272	0.272	0.000	0.000	0.000	0.000
116	A	3116	PRO	0	0.048	0.037	21.779	-0.019	-0.019	0.000	0.000	0.000	0.000
117	A	3117	GLU	-1	-0.806	-0.926	24.045	0.290	0.290	0.000	0.000	0.000	0.000
118	A	3118	VAL	0	-0.096	-0.035	27.276	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	3119	TRP	0	0.023	0.013	24.774	-0.032	-0.032	0.000	0.000	0.000	0.000
120	A	3120	GLU	-1	-0.701	-0.801	27.939	0.126	0.126	0.000	0.000	0.000	0.000
121	A	3121	LYS	1	0.872	0.935	29.488	-0.205	-0.205	0.000	0.000	0.000	0.000
122	A	3122	GLN	0	-0.001	0.018	31.835	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	3123	SER	0	0.007	-0.007	30.297	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	3124	ILE	0	-0.101	-0.044	32.975	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	3125	GLY	0	0.032	0.017	35.758	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	3126	ALA	0	0.054	0.032	31.067	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	3127	GLU	-1	-0.836	-0.901	32.660	0.061	0.061	0.000	0.000	0.000	0.000
128	A	3128	GLY	0	-0.002	-0.009	33.419	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	3129	ARG	1	0.820	0.916	29.680	-0.038	-0.038	0.000	0.000	0.000	0.000
130	A	3130	ASN	0	-0.018	-0.008	25.688	-0.009	-0.009	0.000	0.000	0.000	0.000
131	A	3131	LEU	0	0.017	0.007	25.543	0.009	0.009	0.000	0.000	0.000	0.000
132	A	3132	THR	0	-0.056	-0.055	24.026	0.025	0.025	0.000	0.000	0.000	0.000
133	A	3133	GLN	0	-0.013	-0.018	21.872	0.021	0.021	0.000	0.000	0.000	0.000
134	A	3134	ASN	0	0.018	0.038	20.857	0.012	0.012	0.000	0.000	0.000	0.000
135	A	3135	ILE	0	0.001	0.008	19.635	0.008	0.008	0.000	0.000	0.000	0.000
136	A	3136	HIS	0	-0.069	-0.034	18.010	0.075	0.075	0.000	0.000	0.000	0.000
137	A	3137	ASN	0	-0.033	-0.028	16.645	0.052	0.052	0.000	0.000	0.000	0.000
138	A	3138	PHE	0	0.022	0.016	14.557	0.002	0.002	0.000	0.000	0.000	0.000
139	A	3139	LEU	0	-0.026	-0.016	13.724	0.032	0.032	0.000	0.000	0.000	0.000
140	A	3140	LYS	1	0.811	0.891	11.666	-0.757	-0.757	0.000	0.000	0.000	0.000
141	A	3141	LEU	0	0.001	0.002	10.394	0.020	0.020	0.000	0.000	0.000	0.000
142	A	3142	LEU	0	-0.036	-0.013	9.751	-0.152	-0.152	0.000	0.000	0.000	0.000
143	A	3143	ARG	1	0.868	0.923	7.463	-2.250	-2.250	0.000	0.000	0.000	0.000
144	A	3144	GLU	-1	-0.823	-0.910	5.914	1.446	1.446	0.000	0.000	0.000	0.000
145	A	3145	LYS	1	0.888	0.954	5.370	0.435	0.435	0.000	0.000	0.000	0.000
146	A	3146	ASP	-1	-0.792	-0.895	2.500	-4.871	-2.205	2.134	-2.567	-2.233	-0.027
147	A	3147	LEU	0	-0.023	-0.001	4.949	-0.430	-0.418	-0.001	-0.003	-0.007	0.000
148	A	3148	ASN	0	0.027	0.015	8.492	0.438	0.438	0.000	0.000	0.000	0.000
149	A	3149	CYS	0	-0.034	-0.009	11.090	-0.096	-0.096	0.000	0.000	0.000	0.000
150	A	3150	PRO	0	0.031	0.026	14.330	0.084	0.084	0.000	0.000	0.000	0.000
151	A	3151	LEU	0	-0.029	-0.003	17.304	-0.018	-0.018	0.000	0.000	0.000	0.000
152	A	3152	ASN	0	-0.014	-0.039	20.400	-0.010	-0.010	0.000	0.000	0.000	0.000
153	A	3153	PHE	0	0.014	0.009	21.917	-0.005	-0.005	0.000	0.000	0.000	0.000
154	A	3154	VAL	0	-0.014	0.004	26.027	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	3155	ASP	-1	-0.751	-0.858	28.798	0.059	0.059	0.000	0.000	0.000	0.000
156	A	3156	PRO	0	-0.033	-0.016	32.095	0.001	0.001	0.000	0.000	0.000	0.000
157	A	3157	GLN	0	-0.004	-0.001	34.803	0.011	0.011	0.000	0.000	0.000	0.000
158	A	3158	THR	0	0.018	0.013	37.530	-0.004	-0.004	0.000	0.000	0.000	0.000
159	A	3159	ASP	-1	-0.873	-0.933	40.160	0.043	0.043	0.000	0.000	0.000	0.000
160	A	3160	ARG	1	0.844	0.920	42.992	-0.049	-0.049	0.000	0.000	0.000	0.000
161	A	3161	SER	0	0.012	-0.011	44.689	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	3162	SER	0	-0.018	-0.018	47.406	0.002	0.002	0.000	0.000	0.000	0.000
163	A	3163	ASP	-1	-0.819	-0.917	49.554	0.013	0.013	0.000	0.000	0.000	0.000
164	A	3164	ALA	0	-0.017	-0.002	45.497	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	3165	ALA	0	-0.055	-0.024	46.018	0.004	0.004	0.000	0.000	0.000	0.000
166	A	3166	GLN	0	-0.071	-0.021	48.153	0.000	0.000	0.000	0.000	0.000	0.000
167	A	3167	ALA	0	0.044	0.040	46.221	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	3168	ARG	1	0.892	0.931	39.132	0.003	0.003	0.000	0.000	0.000	0.000
169	A	3169	SER	0	-0.006	-0.011	38.662	-0.005	-0.005	0.000	0.000	0.000	0.000
170	A	3170	PRO	0	0.039	0.005	36.346	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	3171	ASN	0	-0.030	0.004	34.277	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	3172	LEU	0	0.008	0.024	28.229	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	3173	ARG	1	0.793	0.881	32.580	-0.014	-0.014	0.000	0.000	0.000	0.000
174	A	3174	ILE	0	0.012	0.001	32.332	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	3175	VAL	0	-0.074	-0.038	34.423	0.003	0.003	0.000	0.000	0.000	0.000
176	A	3176	GLU	-1	-0.920	-0.960	35.615	-0.024	-0.024	0.000	0.000	0.000	0.000
177	A	3177	LYS	1	0.750	0.843	34.498	-0.038	-0.038	0.000	0.000	0.000	0.000
178	A	3178	THR	0	-0.015	-0.030	33.730	0.001	0.001	0.000	0.000	0.000	0.000
179	A	3179	ASP	-1	-0.840	-0.914	34.268	0.016	0.016	0.000	0.000	0.000	0.000
180	A	3180	ASP	-1	-0.844	-0.899	30.751	-0.033	-0.033	0.000	0.000	0.000	0.000
181	A	3181	GLY	0	-0.005	-0.029	29.243	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	3182	ILE	0	-0.049	-0.003	28.741	0.008	0.008	0.000	0.000	0.000	0.000
183	A	3183	ILE	0	0.027	0.022	30.574	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	3184	VAL	0	-0.010	-0.009	28.768	0.012	0.012	0.000	0.000	0.000	0.000
185	A	3185	ASN	0	0.043	0.019	32.081	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	3186	GLY	0	-0.035	-0.014	33.375	0.011	0.011	0.000	0.000	0.000	0.000
187	A	3187	VAL	0	-0.021	-0.015	31.358	-0.009	-0.009	0.000	0.000	0.000	0.000
188	A	3188	LYS	1	0.832	0.917	27.319	-0.064	-0.064	0.000	0.000	0.000	0.000
189	A	3189	ALA	0	0.004	-0.012	29.292	-0.017	-0.017	0.000	0.000	0.000	0.000
190	A	3190	VAL	0	0.006	-0.002	28.055	0.012	0.012	0.000	0.000	0.000	0.000
191	A	3191	GLY	0	0.068	0.043	24.592	0.022	0.022	0.000	0.000	0.000	0.000
192	A	3192	THR	0	-0.069	-0.044	21.322	-0.016	-0.016	0.000	0.000	0.000	0.000
193	A	3193	GLY	0	0.032	0.007	19.130	0.024	0.024	0.000	0.000	0.000	0.000
194	A	3194	ILE	0	-0.030	-0.010	18.529	-0.039	-0.039	0.000	0.000	0.000	0.000
195	A	3195	ALA	0	0.048	0.021	19.038	-0.030	-0.030	0.000	0.000	0.000	0.000
196	A	3196	PHE	0	0.011	0.016	16.093	-0.045	-0.045	0.000	0.000	0.000	0.000
197	A	3197	GLY	0	0.044	0.041	14.168	-0.056	-0.056	0.000	0.000	0.000	0.000
198	A	3198	ASP	-1	-0.777	-0.845	10.735	-0.911	-0.911	0.000	0.000	0.000	0.000
199	A	3199	TYR	0	0.000	-0.001	13.837	-0.012	-0.012	0.000	0.000	0.000	0.000
200	A	3200	MET	0	0.023	0.034	16.154	0.032	0.032	0.000	0.000	0.000	0.000
201	A	3201	HIS	0	0.050	0.032	17.845	-0.003	-0.003	0.000	0.000	0.000	0.000
202	A	3202	ILE	0	0.024	0.016	19.653	0.013	0.013	0.000	0.000	0.000	0.000
203	A	3203	GLY	0	0.047	0.013	23.433	0.025	0.025	0.000	0.000	0.000	0.000
204	A	3204	CYS	0	-0.081	-0.008	25.607	-0.020	-0.020	0.000	0.000	0.000	0.000
205	A	3205	LEU	0	0.046	0.007	27.826	0.023	0.023	0.000	0.000	0.000	0.000
206	A	3206	TYR	0	0.012	0.006	30.908	-0.016	-0.016	0.000	0.000	0.000	0.000
207	A	3207	ARG	1	0.841	0.906	34.450	-0.071	-0.071	0.000	0.000	0.000	0.000
208	A	3208	PRO	0	-0.003	-0.025	37.369	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	3209	GLY	0	0.018	0.021	41.101	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	3210	ILE	0	-0.048	-0.008	34.015	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	3211	PRO	0	0.035	0.013	38.506	0.004	0.004	0.000	0.000	0.000	0.000
212	A	3212	GLY	0	0.053	0.015	36.493	0.002	0.002	0.000	0.000	0.000	0.000
213	A	3213	GLU	-1	-0.792	-0.873	35.128	0.039	0.039	0.000	0.000	0.000	0.000
214	A	3214	GLN	0	0.018	-0.005	33.723	0.000	0.000	0.000	0.000	0.000	0.000
215	A	3215	VAL	0	-0.071	-0.032	31.531	0.007	0.007	0.000	0.000	0.000	0.000
216	A	3216	ILE	0	0.029	0.008	27.217	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	3217	PHE	0	-0.046	-0.024	24.361	0.009	0.009	0.000	0.000	0.000	0.000
218	A	3218	ALA	0	0.035	0.021	22.757	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	3219	ALA	0	-0.025	-0.012	17.585	0.019	0.019	0.000	0.000	0.000	0.000
220	A	3220	ILE	0	0.021	0.025	19.660	-0.008	-0.008	0.000	0.000	0.000	0.000
221	A	3221	PRO	0	0.026	0.018	17.639	0.001	0.001	0.000	0.000	0.000	0.000
222	A	3222	THR	0	-0.035	-0.031	17.021	0.053	0.053	0.000	0.000	0.000	0.000
223	A	3223	ASN	0	-0.028	-0.020	19.629	0.036	0.036	0.000	0.000	0.000	0.000
224	A	3224	THR	0	-0.019	-0.014	21.828	0.003	0.003	0.000	0.000	0.000	0.000
225	A	3225	PRO	0	0.009	-0.014	23.835	0.013	0.013	0.000	0.000	0.000	0.000
226	A	3226	GLY	0	0.061	0.034	27.553	0.015	0.015	0.000	0.000	0.000	0.000
227	A	3227	VAL	0	-0.036	-0.015	23.852	0.019	0.019	0.000	0.000	0.000	0.000
228	A	3228	THR	0	0.007	0.010	26.998	-0.025	-0.025	0.000	0.000	0.000	0.000
229	A	3229	VAL	0	-0.025	-0.019	23.031	0.022	0.022	0.000	0.000	0.000	0.000
230	A	3230	PHE	0	0.038	0.016	26.444	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	3231	CYS	0	-0.037	-0.023	25.272	0.019	0.019	0.000	0.000	0.000	0.000
232	A	3232	ARG	1	0.727	0.832	25.657	0.017	0.017	0.000	0.000	0.000	0.000
233	A	3233	GLU	-1	-0.897	-0.956	28.859	-0.071	-0.071	0.000	0.000	0.000	0.000
234	A	3234	SER	0	-0.042	-0.036	25.755	0.018	0.018	0.000	0.000	0.000	0.000
235	A	3235	THR	0	-0.035	-0.050	27.781	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	3236	VAL	0	-0.033	-0.002	24.597	0.010	0.010	0.000	0.000	0.000	0.000
237	A	3237	LYS	1	0.817	0.887	27.373	0.060	0.060	0.000	0.000	0.000	0.000
238	A	3238	ASN	0	-0.005	-0.021	28.093	-0.020	-0.020	0.000	0.000	0.000	0.000
239	A	3239	ASP	-1	-0.826	-0.903	29.928	-0.121	-0.121	0.000	0.000	0.000	0.000
240	A	3240	PRO	0	0.027	-0.009	25.925	0.016	0.016	0.000	0.000	0.000	0.000
241	A	3241	ALA	0	-0.040	0.001	27.943	0.010	0.010	0.000	0.000	0.000	0.000
242	A	3242	GLU	-1	-0.750	-0.864	30.939	-0.042	-0.042	0.000	0.000	0.000	0.000
243	A	3243	HIS	0	-0.075	-0.047	29.175	0.012	0.012	0.000	0.000	0.000	0.000
244	A	3244	PRO	0	0.034	0.035	26.834	-0.013	-0.013	0.000	0.000	0.000	0.000
245	A	3245	LEU	0	-0.041	-0.020	23.313	0.000	0.000	0.000	0.000	0.000	0.000
246	A	3246	ALA	0	0.031	0.003	24.252	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	3247	SER	0	-0.034	-0.025	25.668	-0.015	-0.015	0.000	0.000	0.000	0.000
248	A	3248	GLN	0	-0.047	-0.027	20.079	-0.022	-0.022	0.000	0.000	0.000	0.000
249	A	3249	GLY	0	0.108	0.048	20.252	-0.034	-0.034	0.000	0.000	0.000	0.000
250	A	3250	ASP	-1	-0.796	-0.824	22.013	0.003	0.003	0.000	0.000	0.000	0.000
251	A	3251	GLU	-1	-0.727	-0.826	18.784	0.106	0.106	0.000	0.000	0.000	0.000
252	A	3252	LEU	0	-0.029	-0.004	21.666	0.025	0.025	0.000	0.000	0.000	0.000
253	A	3253	ASP	-1	-0.775	-0.863	23.273	0.050	0.050	0.000	0.000	0.000	0.000
254	A	3254	SER	0	-0.042	-0.031	24.669	-0.018	-0.018	0.000	0.000	0.000	0.000
255	A	3255	THR	0	-0.027	-0.010	27.105	0.025	0.025	0.000	0.000	0.000	0.000
256	A	3256	THR	0	-0.006	0.009	25.115	-0.018	-0.018	0.000	0.000	0.000	0.000
257	A	3257	VAL	0	0.012	0.001	27.741	0.019	0.019	0.000	0.000	0.000	0.000
258	A	3258	PHE	0	-0.003	-0.012	25.346	-0.011	-0.011	0.000	0.000	0.000	0.000
259	A	3259	ASP	-1	-0.896	-0.955	30.370	-0.052	-0.052	0.000	0.000	0.000	0.000
260	A	3260	ASN	0	-0.070	-0.060	32.568	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	3261	VAL	0	0.009	0.034	26.685	-0.005	-0.005	0.000	0.000	0.000	0.000
262	A	3262	PHE	0	0.022	0.009	28.199	0.013	0.013	0.000	0.000	0.000	0.000
263	A	3263	ILE	0	-0.042	-0.022	24.628	-0.012	-0.012	0.000	0.000	0.000	0.000
264	A	3264	PRO	0	0.027	0.023	24.497	0.014	0.014	0.000	0.000	0.000	0.000
265	A	3265	TRP	0	0.041	0.002	25.545	0.022	0.022	0.000	0.000	0.000	0.000
266	A	3266	GLU	-1	-0.881	-0.930	21.454	-0.025	-0.025	0.000	0.000	0.000	0.000
267	A	3267	GLN	0	-0.050	-0.039	20.097	0.006	0.006	0.000	0.000	0.000	0.000
268	A	3268	VAL	0	-0.044	-0.013	22.107	0.015	0.015	0.000	0.000	0.000	0.000
269	A	3269	PHE	0	-0.014	-0.025	18.571	0.019	0.019	0.000	0.000	0.000	0.000
270	A	3270	HIS	0	-0.064	-0.056	24.408	0.007	0.007	0.000	0.000	0.000	0.000
271	A	3271	ILE	0	0.010	0.007	27.914	-0.010	-0.010	0.000	0.000	0.000	0.000
272	A	3272	GLY	0	0.074	0.043	31.056	0.004	0.004	0.000	0.000	0.000	0.000
273	A	3273	ASN	0	-0.053	-0.038	33.580	-0.005	-0.005	0.000	0.000	0.000	0.000
274	A	3274	PRO	0	0.024	0.001	34.219	0.012	0.012	0.000	0.000	0.000	0.000
275	A	3275	GLU	-1	-0.804	-0.893	35.799	0.125	0.125	0.000	0.000	0.000	0.000
276	A	3276	HIS	0	0.024	0.019	27.899	0.001	0.001	0.000	0.000	0.000	0.000
277	A	3277	ALA	0	0.054	0.009	31.064	0.017	0.017	0.000	0.000	0.000	0.000
278	A	3278	LYS	1	0.774	0.873	32.144	-0.118	-0.118	0.000	0.000	0.000	0.000
279	A	3279	LEU	0	-0.044	-0.018	31.886	0.002	0.002	0.000	0.000	0.000	0.000
280	A	3280	TYR	0	-0.012	-0.004	26.685	0.013	0.013	0.000	0.000	0.000	0.000
281	A	3281	PRO	0	-0.009	0.002	26.114	0.027	0.027	0.000	0.000	0.000	0.000
282	A	3282	GLN	0	-0.005	-0.015	25.873	0.024	0.024	0.000	0.000	0.000	0.000
283	A	3283	ARG	1	0.863	0.930	24.840	-0.342	-0.342	0.000	0.000	0.000	0.000
284	A	3284	ILE	0	-0.010	0.011	20.591	0.048	0.048	0.000	0.000	0.000	0.000
285	A	3285	PHE	0	0.006	-0.011	21.340	0.035	0.035	0.000	0.000	0.000	0.000
286	A	3286	ASP	-1	-0.797	-0.862	22.890	0.404	0.404	0.000	0.000	0.000	0.000
287	A	3287	TRP	0	-0.007	-0.012	17.954	0.017	0.017	0.000	0.000	0.000	0.000
288	A	3288	VAL	0	0.047	0.033	19.611	0.031	0.031	0.000	0.000	0.000	0.000
289	A	3289	HIS	0	-0.013	-0.007	20.468	-0.014	-0.014	0.000	0.000	0.000	0.000
290	A	3290	TYR	0	-0.006	-0.032	18.350	0.013	0.013	0.000	0.000	0.000	0.000
291	A	3291	HIS	0	-0.035	-0.029	14.839	-0.092	-0.092	0.000	0.000	0.000	0.000
292	A	3292	ILE	0	-0.008	-0.004	19.869	-0.027	-0.027	0.000	0.000	0.000	0.000
293	A	3293	LEU	0	0.007	0.021	22.880	-0.025	-0.025	0.000	0.000	0.000	0.000
294	A	3294	ILE	0	-0.040	-0.017	18.158	-0.016	-0.016	0.000	0.000	0.000	0.000
295	A	3295	ARG	1	0.863	0.917	20.607	-0.263	-0.263	0.000	0.000	0.000	0.000
296	A	3296	GLN	0	-0.020	-0.022	22.178	-0.020	-0.020	0.000	0.000	0.000	0.000
297	A	3297	VAL	0	-0.023	-0.004	24.395	-0.028	-0.028	0.000	0.000	0.000	0.000
298	A	3298	LEU	0	0.010	0.002	19.445	-0.024	-0.024	0.000	0.000	0.000	0.000
299	A	3299	ARG	1	0.826	0.905	23.901	-0.172	-0.172	0.000	0.000	0.000	0.000
300	A	3300	ALA	0	0.016	-0.005	26.357	-0.025	-0.025	0.000	0.000	0.000	0.000
301	A	3301	GLU	-1	-0.851	-0.899	24.453	0.291	0.291	0.000	0.000	0.000	0.000
302	A	3302	LEU	0	-0.025	-0.005	24.952	-0.021	-0.021	0.000	0.000	0.000	0.000
303	A	3303	ILE	0	0.004	-0.001	27.647	-0.022	-0.022	0.000	0.000	0.000	0.000
304	A	3304	VAL	0	0.012	0.010	31.125	-0.016	-0.016	0.000	0.000	0.000	0.000
305	A	3305	GLY	0	0.017	0.014	29.897	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	3306	LEU	0	-0.010	-0.010	29.925	-0.015	-0.015	0.000	0.000	0.000	0.000
307	A	3307	ALA	0	0.016	0.010	32.671	-0.012	-0.012	0.000	0.000	0.000	0.000
308	A	3308	ILE	0	0.001	0.013	33.361	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	3309	LEU	0	0.012	0.009	30.420	-0.010	-0.010	0.000	0.000	0.000	0.000
310	A	3310	ILE	0	0.010	0.003	35.038	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	3311	THR	0	-0.018	-0.022	37.637	-0.006	-0.006	0.000	0.000	0.000	0.000
312	A	3312	GLU	-1	-0.902	-0.948	36.526	0.065	0.065	0.000	0.000	0.000	0.000
313	A	3313	HIS	0	-0.062	-0.005	37.739	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	3314	ILE	0	-0.014	-0.013	39.812	-0.006	-0.006	0.000	0.000	0.000	0.000
315	A	3315	GLY	0	0.000	0.000	42.624	-0.003	-0.003	0.000	0.000	0.000	0.000
316	A	3316	THR	0	-0.020	-0.024	43.842	0.002	0.002	0.000	0.000	0.000	0.000
317	A	3317	SER	0	0.038	0.019	40.749	0.000	0.000	0.000	0.000	0.000	0.000
318	A	3318	LYS	1	0.958	0.988	42.664	-0.038	-0.038	0.000	0.000	0.000	0.000
319	A	3319	LEU	0	-0.016	-0.004	45.501	-0.002	-0.002	0.000	0.000	0.000	0.000
320	A	3320	PRO	0	0.045	0.015	46.740	0.003	0.003	0.000	0.000	0.000	0.000
321	A	3321	THR	0	0.008	0.003	47.173	0.004	0.004	0.000	0.000	0.000	0.000
322	A	3322	VAL	0	0.027	0.021	42.824	0.003	0.003	0.000	0.000	0.000	0.000
323	A	3323	SER	0	0.002	-0.015	42.589	0.004	0.004	0.000	0.000	0.000	0.000
324	A	3324	ALA	0	-0.007	0.002	42.395	0.007	0.007	0.000	0.000	0.000	0.000
325	A	3325	ARG	1	0.808	0.911	41.897	-0.058	-0.058	0.000	0.000	0.000	0.000
326	A	3326	VAL	0	0.030	0.012	37.182	0.006	0.006	0.000	0.000	0.000	0.000
327	A	3327	ALA	0	-0.003	-0.001	38.043	0.010	0.010	0.000	0.000	0.000	0.000
328	A	3328	LYS	1	0.834	0.911	38.999	-0.086	-0.086	0.000	0.000	0.000	0.000
329	A	3329	LEU	0	0.015	0.006	35.321	0.008	0.008	0.000	0.000	0.000	0.000
330	A	3330	VAL	0	0.012	0.007	34.310	0.013	0.013	0.000	0.000	0.000	0.000
331	A	3331	ALA	0	-0.015	-0.004	34.555	0.014	0.014	0.000	0.000	0.000	0.000
332	A	3332	PHE	0	0.004	0.004	31.774	0.011	0.011	0.000	0.000	0.000	0.000
333	A	3333	HIS	0	-0.004	0.001	27.037	-0.002	-0.002	0.000	0.000	0.000	0.000
334	A	3334	LEU	0	0.012	0.001	30.562	0.021	0.021	0.000	0.000	0.000	0.000
335	A	3335	ALA	0	0.005	0.007	32.173	0.015	0.015	0.000	0.000	0.000	0.000
336	A	3336	MET	0	-0.029	0.030	28.924	0.005	0.005	0.000	0.000	0.000	0.000
337	A	3337	GLN	0	0.011	-0.006	26.438	0.016	0.016	0.000	0.000	0.000	0.000
338	A	3338	ALA	0	-0.022	-0.008	28.203	0.026	0.026	0.000	0.000	0.000	0.000
339	A	3339	HIS	0	-0.044	-0.024	30.141	0.005	0.005	0.000	0.000	0.000	0.000
340	A	3340	LEU	0	-0.001	0.011	22.477	0.017	0.017	0.000	0.000	0.000	0.000
341	A	3341	ILE	0	0.045	0.025	25.811	0.026	0.026	0.000	0.000	0.000	0.000
342	A	3342	ALA	0	0.017	0.011	27.049	0.014	0.014	0.000	0.000	0.000	0.000
343	A	3343	SER	0	-0.052	-0.016	26.153	0.008	0.008	0.000	0.000	0.000	0.000
344	A	3344	GLU	-1	-0.737	-0.826	21.505	0.619	0.619	0.000	0.000	0.000	0.000
345	A	3345	GLU	-1	-0.825	-0.891	25.254	0.478	0.478	0.000	0.000	0.000	0.000
346	A	3346	THR	0	-0.055	-0.038	28.126	-0.023	-0.023	0.000	0.000	0.000	0.000
347	A	3347	GLY	0	0.040	0.031	26.312	-0.017	-0.017	0.000	0.000	0.000	0.000
348	A	3348	PHE	0	-0.042	-0.021	25.847	-0.026	-0.026	0.000	0.000	0.000	0.000
349	A	3349	HIS	0	-0.022	-0.020	23.652	0.006	0.006	0.000	0.000	0.000	0.000
350	A	3350	THR	0	-0.064	-0.049	21.734	-0.045	-0.045	0.000	0.000	0.000	0.000
351	A	3351	LYS	1	0.906	0.941	24.691	-0.361	-0.361	0.000	0.000	0.000	0.000
352	A	3352	GLY	0	0.061	0.042	21.445	-0.015	-0.015	0.000	0.000	0.000	0.000
353	A	3353	GLY	0	-0.047	-0.018	20.749	0.061	0.061	0.000	0.000	0.000	0.000
354	A	3354	ARG	1	0.806	0.880	16.507	-0.772	-0.772	0.000	0.000	0.000	0.000
355	A	3355	TYR	0	-0.076	-0.040	20.298	-0.077	-0.077	0.000	0.000	0.000	0.000
356	A	3356	LYS	1	0.865	0.927	21.152	-0.447	-0.447	0.000	0.000	0.000	0.000
357	A	3357	PRO	0	0.016	0.014	21.714	-0.033	-0.033	0.000	0.000	0.000	0.000
358	A	3358	ASN	0	-0.037	-0.039	24.816	-0.028	-0.028	0.000	0.000	0.000	0.000
359	A	3359	PRO	0	0.038	-0.003	27.218	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	3360	LEU	0	0.008	0.024	28.759	-0.010	-0.010	0.000	0.000	0.000	0.000
361	A	3361	ILE	0	-0.006	0.000	30.326	-0.013	-0.013	0.000	0.000	0.000	0.000
362	A	3362	TYR	0	0.032	0.011	25.076	0.003	0.003	0.000	0.000	0.000	0.000
363	A	3363	ASP	-1	-0.792	-0.899	28.301	0.273	0.273	0.000	0.000	0.000	0.000
364	A	3364	PHE	0	-0.027	-0.011	30.278	-0.022	-0.022	0.000	0.000	0.000	0.000
365	A	3365	GLY	0	0.030	0.015	30.223	-0.014	-0.014	0.000	0.000	0.000	0.000
366	A	3366	ARG	1	0.825	0.913	26.280	-0.266	-0.266	0.000	0.000	0.000	0.000
367	A	3367	ALA	0	-0.005	0.001	30.261	-0.016	-0.016	0.000	0.000	0.000	0.000
368	A	3368	HIS	0	-0.009	-0.021	33.378	-0.023	-0.023	0.000	0.000	0.000	0.000
369	A	3369	PHE	0	0.058	0.010	29.204	-0.012	-0.012	0.000	0.000	0.000	0.000
370	A	3370	LEU	0	-0.030	-0.014	30.552	-0.017	-0.017	0.000	0.000	0.000	0.000
371	A	3371	GLN	0	-0.050	-0.029	33.830	-0.008	-0.008	0.000	0.000	0.000	0.000
372	A	3372	ASN	0	-0.047	-0.028	35.793	-0.017	-0.017	0.000	0.000	0.000	0.000
373	A	3373	GLN	0	0.006	0.006	31.325	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	3374	MET	0	0.038	0.016	34.646	-0.010	-0.010	0.000	0.000	0.000	0.000
375	A	3375	SER	0	-0.019	-0.009	37.663	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	3376	VAL	0	-0.011	-0.004	33.623	-0.006	-0.006	0.000	0.000	0.000	0.000
377	A	3377	MET	0	-0.007	0.017	35.294	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	3378	TYR	0	-0.032	-0.025	36.494	-0.007	-0.007	0.000	0.000	0.000	0.000
379	A	3379	GLU	-1	-0.781	-0.888	39.239	0.079	0.079	0.000	0.000	0.000	0.000
380	A	3380	LEU	0	-0.007	0.003	33.522	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	3381	LEU	0	0.003	-0.006	37.088	-0.007	-0.007	0.000	0.000	0.000	0.000
382	A	3382	ASP	-1	-0.893	-0.927	39.540	0.043	0.043	0.000	0.000	0.000	0.000
383	A	3383	LEU	0	-0.043	-0.029	39.274	-0.004	-0.004	0.000	0.000	0.000	0.000
384	A	3384	ALA	0	0.015	0.014	38.149	-0.003	-0.003	0.000	0.000	0.000	0.000
385	A	3385	GLY	0	0.040	0.029	40.250	-0.007	-0.007	0.000	0.000	0.000	0.000
386	A	3386	ARG	1	0.948	0.955	41.864	-0.009	-0.009	0.000	0.000	0.000	0.000
387	A	3387	SER	0	-0.012	-0.007	39.598	-0.006	-0.006	0.000	0.000	0.000	0.000
388	A	3388	SER	0	-0.023	0.001	37.482	-0.004	-0.004	0.000	0.000	0.000	0.000
389	A	3389	LEU	0	0.027	0.012	37.967	-0.003	-0.003	0.000	0.000	0.000	0.000
390	A	3390	MET	0	-0.078	-0.036	40.613	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	3391	ILE	0	-0.042	-0.015	36.074	0.000	0.000	0.000	0.000	0.000	0.000
392	A	3392	PRO	0	-0.040	-0.016	39.956	-0.004	-0.004	0.000	0.000	0.000	0.000
393	A	3393	SER	0	0.024	-0.011	38.201	0.000	0.000	0.000	0.000	0.000	0.000
394	A	3394	GLU	-1	-0.749	-0.816	34.702	-0.064	-0.064	0.000	0.000	0.000	0.000
395	A	3395	GLY	0	0.034	0.014	38.240	0.002	0.002	0.000	0.000	0.000	0.000
396	A	3396	GLN	0	-0.028	-0.008	41.185	0.004	0.004	0.000	0.000	0.000	0.000
397	A	3397	TRP	0	-0.042	-0.039	40.040	0.008	0.008	0.000	0.000	0.000	0.000
398	A	3398	ASP	-1	-0.879	-0.946	38.673	-0.069	-0.069	0.000	0.000	0.000	0.000
399	A	3399	ASP	-1	-0.822	-0.895	42.242	-0.055	-0.055	0.000	0.000	0.000	0.000
400	A	3400	SER	0	-0.052	-0.028	45.741	0.005	0.005	0.000	0.000	0.000	0.000
401	A	3401	GLN	0	-0.015	0.008	48.206	0.005	0.005	0.000	0.000	0.000	0.000
402	A	3402	SER	0	-0.031	-0.039	48.246	0.005	0.005	0.000	0.000	0.000	0.000
403	A	3403	GLY	0	0.055	0.039	45.396	0.004	0.004	0.000	0.000	0.000	0.000
404	A	3404	GLN	0	-0.003	-0.031	45.766	0.007	0.007	0.000	0.000	0.000	0.000
405	A	3405	TRP	0	-0.001	0.010	47.868	0.006	0.006	0.000	0.000	0.000	0.000
406	A	3406	PHE	0	0.028	0.022	43.584	0.005	0.005	0.000	0.000	0.000	0.000
407	A	3407	VAL	0	0.035	0.026	42.837	0.005	0.005	0.000	0.000	0.000	0.000
408	A	3408	LYS	1	0.823	0.900	44.510	0.024	0.024	0.000	0.000	0.000	0.000
409	A	3409	LEU	0	-0.033	-0.013	46.367	0.004	0.004	0.000	0.000	0.000	0.000
410	A	3410	ASN	0	-0.052	-0.038	41.380	0.008	0.008	0.000	0.000	0.000	0.000
411	A	3411	ASN	0	0.049	0.029	42.260	0.003	0.003	0.000	0.000	0.000	0.000
412	A	3412	GLY	0	0.033	0.021	43.699	0.002	0.002	0.000	0.000	0.000	0.000
413	A	3413	PRO	0	-0.040	-0.021	43.527	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	3414	LYS	1	0.894	0.948	35.145	-0.047	-0.047	0.000	0.000	0.000	0.000
415	A	3415	GLY	0	0.004	0.021	39.741	-0.003	-0.003	0.000	0.000	0.000	0.000
416	A	3416	ASN	0	-0.007	-0.021	35.561	-0.004	-0.004	0.000	0.000	0.000	0.000
417	A	3417	PRO	0	0.001	-0.005	38.084	0.001	0.001	0.000	0.000	0.000	0.000
418	A	3418	ARG	1	0.851	0.893	35.000	0.058	0.058	0.000	0.000	0.000	0.000
419	A	3419	GLU	-1	-0.856	-0.921	33.715	0.016	0.016	0.000	0.000	0.000	0.000
420	A	3420	ARG	1	0.815	0.911	35.157	-0.006	-0.006	0.000	0.000	0.000	0.000
421	A	3421	VAL	0	0.015	0.009	36.043	0.004	0.004	0.000	0.000	0.000	0.000
422	A	3422	GLN	0	-0.006	-0.006	31.172	-0.006	-0.006	0.000	0.000	0.000	0.000
423	A	3423	ILE	0	0.006	-0.001	32.115	0.003	0.003	0.000	0.000	0.000	0.000
424	A	3424	GLY	0	0.035	0.016	33.456	0.006	0.006	0.000	0.000	0.000	0.000
425	A	3425	ARG	1	0.776	0.869	31.932	0.058	0.058	0.000	0.000	0.000	0.000
426	A	3426	VAL	0	0.013	0.019	28.271	0.000	0.000	0.000	0.000	0.000	0.000
427	A	3427	ILE	0	-0.019	-0.014	30.503	0.008	0.008	0.000	0.000	0.000	0.000
428	A	3428	ARG	1	0.884	0.920	33.188	0.039	0.039	0.000	0.000	0.000	0.000
429	A	3429	ASP	-1	-0.749	-0.867	28.487	-0.034	-0.034	0.000	0.000	0.000	0.000
430	A	3430	LEU	0	-0.033	-0.025	26.933	0.004	0.004	0.000	0.000	0.000	0.000
431	A	3431	TYR	0	-0.027	-0.028	30.180	0.011	0.011	0.000	0.000	0.000	0.000
432	A	3432	LEU	0	-0.063	-0.022	33.736	0.000	0.000	0.000	0.000	0.000	0.000
433	A	3433	THR	0	-0.011	0.007	31.229	-0.011	-0.011	0.000	0.000	0.000	0.000
434	A	3434	ASP	-1	-0.778	-0.876	32.278	-0.027	-0.027	0.000	0.000	0.000	0.000
435	A	3435	TRP	0	-0.007	-0.013	22.971	0.021	0.021	0.000	0.000	0.000	0.000
436	A	3436	GLY	0	0.033	0.026	27.880	0.013	0.013	0.000	0.000	0.000	0.000
437	A	3437	GLY	0	0.008	0.000	30.017	0.014	0.014	0.000	0.000	0.000	0.000
438	A	3438	ARG	1	0.848	0.922	22.990	-0.024	-0.024	0.000	0.000	0.000	0.000
439	A	3439	GLN	0	-0.033	-0.021	25.168	0.036	0.036	0.000	0.000	0.000	0.000
440	A	3440	PHE	0	0.012	0.010	27.723	0.017	0.017	0.000	0.000	0.000	0.000
441	A	3441	MET	0	-0.016	-0.025	30.952	0.013	0.013	0.000	0.000	0.000	0.000
442	A	3442	PHE	0	-0.003	0.014	21.454	0.007	0.007	0.000	0.000	0.000	0.000
443	A	3443	GLU	-1	-0.768	-0.870	26.103	0.221	0.221	0.000	0.000	0.000	0.000
444	A	3444	ASN	0	-0.057	-0.012	29.528	0.004	0.004	0.000	0.000	0.000	0.000
445	A	3445	PHE	0	0.021	-0.004	27.777	-0.011	-0.011	0.000	0.000	0.000	0.000
446	A	3446	ASN	0	-0.094	-0.031	28.392	0.012	0.012	0.000	0.000	0.000	0.000
447	A	3447	GLY	0	0.029	0.008	31.700	0.016	0.016	0.000	0.000	0.000	0.000
448	A	3448	THR	0	0.011	-0.001	35.103	-0.010	-0.010	0.000	0.000	0.000	0.000
449	A	3449	PRO	0	-0.011	-0.014	38.907	0.005	0.005	0.000	0.000	0.000	0.000
450	A	3450	LEU	0	0.078	0.037	38.797	0.007	0.007	0.000	0.000	0.000	0.000
451	A	3451	PHE	0	-0.027	-0.007	40.732	0.004	0.004	0.000	0.000	0.000	0.000
452	A	3452	ALA	0	-0.018	-0.011	37.262	0.000	0.000	0.000	0.000	0.000	0.000
453	A	3453	VAL	0	0.007	0.018	35.835	0.009	0.009	0.000	0.000	0.000	0.000
454	A	3454	PHE	0	0.052	0.023	37.675	0.007	0.007	0.000	0.000	0.000	0.000
455	A	3455	ALA	0	0.025	0.018	40.507	0.002	0.002	0.000	0.000	0.000	0.000
456	A	3456	ALA	0	-0.053	-0.023	35.282	0.002	0.002	0.000	0.000	0.000	0.000
457	A	3457	THR	0	0.026	0.004	36.099	0.014	0.014	0.000	0.000	0.000	0.000
458	A	3458	MET	0	-0.012	-0.012	38.117	0.001	0.001	0.000	0.000	0.000	0.000
459	A	3459	THR	0	-0.039	-0.012	40.156	-0.007	-0.007	0.000	0.000	0.000	0.000
460	A	3460	ARG	1	0.797	0.888	34.330	-0.181	-0.181	0.000	0.000	0.000	0.000
461	A	3461	ASP	-1	-0.880	-0.930	36.032	0.225	0.225	0.000	0.000	0.000	0.000
462	A	3462	ASP	-1	-0.857	-0.929	38.608	0.162	0.162	0.000	0.000	0.000	0.000
463	A	3463	MET	0	-0.037	-0.014	38.446	-0.012	-0.012	0.000	0.000	0.000	0.000
464	A	3464	SER	0	0.007	0.005	43.347	-0.009	-0.009	0.000	0.000	0.000	0.000
465	A	3465	ALA	0	0.016	-0.007	47.086	0.003	0.003	0.000	0.000	0.000	0.000
466	A	3466	ALA	0	0.023	0.012	48.578	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	3467	GLY	0	0.020	0.017	45.187	0.005	0.005	0.000	0.000	0.000	0.000
468	A	3468	THR	0	-0.043	-0.035	41.116	-0.007	-0.007	0.000	0.000	0.000	0.000
469	A	3469	TYR	0	0.008	-0.013	39.694	-0.005	-0.005	0.000	0.000	0.000	0.000
470	A	3470	GLY	0	0.017	0.023	46.047	-0.006	-0.006	0.000	0.000	0.000	0.000
471	A	3471	LYS	1	0.914	0.989	48.043	-0.138	-0.138	0.000	0.000	0.000	0.000
472	A	3472	PHE	0	-0.038	-0.035	49.066	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	3473	ALA	0	0.047	0.022	50.644	-0.005	-0.005	0.000	0.000	0.000	0.000
474	A	3474	SER	0	0.030	0.004	52.549	-0.006	-0.006	0.000	0.000	0.000	0.000
475	A	3475	GLN	0	0.031	0.026	52.950	0.001	0.001	0.000	0.000	0.000	0.000
476	A	3476	VAL	0	-0.054	-0.028	54.143	-0.004	-0.004	0.000	0.000	0.000	0.000
477	A	3477	CYS	0	-0.072	-0.035	56.273	-0.004	-0.004	0.000	0.000	0.000	0.000
478	A	3478	GLY	0	-0.015	0.009	58.715	-0.004	-0.004	0.000	0.000	0.000	0.000
479	A	3479	ILE	0	-0.079	-0.052	57.180	-0.003	-0.003	0.000	0.000	0.000	0.000
480	A	3480	GLU	-1	-0.942	-0.989	55.370	0.103	0.103	0.000	0.000	0.000	0.000
481	A	3481	PHE	0	-0.003	0.014	47.871	0.003	0.003	0.000	0.000	0.000	0.000
482	A	3482	GLY	0	-0.008	0.008	51.994	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)