FMO DATABASE

FMODB ID: 5NN9Z

Calculation Name: 3HWC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

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:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	482
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9370633.936146
FMO2-HF: Nuclear repulsion	9180980.227908
FMO2-HF: Total energy	-189653.708238
FMO2-MP2: Total energy	-190211.557655

3D Structure Molmil

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.
-20.036	-8.737	10.049	-6.377	-14.969	-0.037

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 : -0.035 / q_NPA : -0.031

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	-0.022	-0.007	3.793	-0.736	0.412	-0.012	-0.441	-0.695	0.002
4	A	3004	GLY	0	0.091	0.025	6.389	0.707	0.707	0.000	0.000	0.000	0.000
5	A	3005	LYS	1	0.895	0.954	9.178	1.376	1.376	0.000	0.000	0.000	0.000
6	A	3006	GLN	0	0.056	0.016	5.918	-0.303	-0.303	0.000	0.000	0.000	0.000
7	A	3007	TYR	0	-0.058	-0.039	9.179	0.311	0.311	0.000	0.000	0.000	0.000
8	A	3008	LEU	0	0.034	0.014	10.579	0.221	0.221	0.000	0.000	0.000	0.000
9	A	3009	GLU	-1	-0.952	-0.981	13.433	-0.879	-0.879	0.000	0.000	0.000	0.000
10	A	3010	SER	0	-0.106	-0.066	12.131	0.134	0.134	0.000	0.000	0.000	0.000
11	A	3011	LEU	0	-0.011	-0.008	14.208	0.098	0.098	0.000	0.000	0.000	0.000
12	A	3012	ASN	0	-0.066	-0.010	16.737	0.093	0.093	0.000	0.000	0.000	0.000
13	A	3013	ASP	-1	-0.797	-0.892	18.091	-0.198	-0.198	0.000	0.000	0.000	0.000
14	A	3014	GLY	0	-0.004	-0.007	20.413	0.034	0.034	0.000	0.000	0.000	0.000
15	A	3015	ARG	1	0.792	0.882	16.340	0.211	0.211	0.000	0.000	0.000	0.000
16	A	3016	VAL	0	0.005	0.009	23.310	-0.014	-0.014	0.000	0.000	0.000	0.000
17	A	3017	VAL	0	-0.007	-0.022	22.920	0.017	0.017	0.000	0.000	0.000	0.000
18	A	3018	TRP	0	0.009	0.020	26.341	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	3019	VAL	0	-0.014	-0.016	26.280	0.007	0.007	0.000	0.000	0.000	0.000
20	A	3020	GLY	0	0.024	0.018	29.288	-0.005	-0.005	0.000	0.000	0.000	0.000
21	A	3021	ASN	0	-0.045	-0.042	32.872	0.007	0.007	0.000	0.000	0.000	0.000
22	A	3022	GLU	-1	-0.940	-0.953	31.053	-0.106	-0.106	0.000	0.000	0.000	0.000
23	A	3023	LYN	0	-0.015	0.011	26.898	0.006	0.006	0.000	0.000	0.000	0.000
24	A	3024	ILE	0	-0.071	-0.047	24.421	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	3025	ASP	-1	-0.872	-0.920	26.265	-0.219	-0.219	0.000	0.000	0.000	0.000
26	A	3026	ASN	0	0.056	0.001	19.827	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	3027	VAL	0	0.020	0.015	19.039	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	3028	ALA	0	-0.003	0.018	17.467	0.000	0.000	0.000	0.000	0.000	0.000
29	A	3029	THR	0	0.004	-0.012	18.984	-0.029	-0.029	0.000	0.000	0.000	0.000
30	A	3030	HIS	0	0.052	0.047	22.008	0.010	0.010	0.000	0.000	0.000	0.000
31	A	3031	PRO	0	-0.017	-0.020	24.097	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	3032	LEU	0	0.024	0.020	26.086	0.003	0.003	0.000	0.000	0.000	0.000
33	A	3033	THR	0	-0.040	-0.059	21.847	0.023	0.023	0.000	0.000	0.000	0.000
34	A	3034	ARG	1	0.949	0.988	20.110	0.265	0.265	0.000	0.000	0.000	0.000
35	A	3035	ASP	-1	-0.841	-0.912	18.882	-0.315	-0.315	0.000	0.000	0.000	0.000
36	A	3036	TYR	0	-0.054	-0.060	17.119	-0.024	-0.024	0.000	0.000	0.000	0.000
37	A	3037	ALA	0	0.004	0.008	16.172	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	3038	GLU	-1	-0.917	-0.972	14.413	-0.597	-0.597	0.000	0.000	0.000	0.000
39	A	3039	ARG	1	0.841	0.931	14.032	0.292	0.292	0.000	0.000	0.000	0.000
40	A	3040	VAL	0	-0.011	-0.001	10.987	0.019	0.019	0.000	0.000	0.000	0.000
41	A	3041	ALA	0	0.003	0.006	9.962	-0.137	-0.137	0.000	0.000	0.000	0.000
42	A	3042	GLN	0	0.041	0.024	9.279	-0.268	-0.268	0.000	0.000	0.000	0.000
43	A	3043	PHE	0	-0.010	-0.009	7.324	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	3044	TYR	0	0.005	0.008	4.540	0.260	0.415	-0.001	-0.008	-0.145	0.000
45	A	3045	ASP	-1	-0.830	-0.916	4.938	-3.010	-2.972	-0.001	-0.003	-0.034	0.000
46	A	3046	LEU	0	-0.042	-0.015	6.351	-0.295	-0.295	0.000	0.000	0.000	0.000
47	A	3047	HIS	0	0.003	0.010	3.103	0.154	0.877	1.301	-0.488	-1.535	0.001
48	A	3048	HIS	0	-0.065	-0.028	2.562	-6.022	-2.366	2.851	-2.090	-4.417	-0.022
49	A	3049	ARG	1	0.825	0.902	3.883	1.102	1.176	0.004	0.020	-0.097	0.000
50	A	3050	PRO	0	0.003	0.002	6.500	0.282	0.282	0.000	0.000	0.000	0.000
51	A	3051	ASP	-1	-0.824	-0.898	7.808	-0.252	-0.252	0.000	0.000	0.000	0.000
52	A	3052	LEU	0	0.014	0.003	7.552	0.192	0.192	0.000	0.000	0.000	0.000
53	A	3053	GLN	0	-0.012	0.006	4.846	0.756	0.756	0.000	0.000	0.000	0.000
54	A	3054	ASP	-1	-0.885	-0.929	6.230	1.491	1.491	0.000	0.000	0.000	0.000
55	A	3055	VAL	0	-0.036	-0.021	9.321	0.268	0.268	0.000	0.000	0.000	0.000
56	A	3056	LEU	0	0.034	0.015	5.836	0.125	0.170	-0.001	-0.003	-0.040	0.000
57	A	3057	THR	0	-0.049	-0.026	2.449	0.395	0.362	2.626	-0.581	-2.013	0.003
58	A	3058	PHE	0	-0.053	-0.035	5.281	-1.850	-1.787	-0.001	-0.031	-0.031	0.000
59	A	3059	VAL	0	-0.012	-0.006	6.647	0.860	0.860	0.000	0.000	0.000	0.000
60	A	3060	ASP	-1	-0.810	-0.894	7.800	1.825	1.825	0.000	0.000	0.000	0.000
61	A	3061	ALA	0	-0.036	-0.033	9.682	-0.243	-0.243	0.000	0.000	0.000	0.000
62	A	3062	ASP	-1	-0.804	-0.895	9.769	1.735	1.735	0.000	0.000	0.000	0.000
63	A	3063	GLY	0	-0.026	-0.011	11.150	-0.123	-0.123	0.000	0.000	0.000	0.000
64	A	3064	VAL	0	-0.010	0.003	5.083	-0.164	-0.164	0.000	0.000	0.000	0.000
65	A	3065	ARG	1	0.882	0.945	3.638	-2.936	-2.107	0.205	-0.229	-0.805	0.003
66	A	3066	ARG	1	0.864	0.912	2.283	-5.576	-3.885	2.158	-1.502	-2.348	-0.007
67	A	3067	SER	0	0.062	0.018	2.785	0.291	0.709	0.520	0.511	-1.449	-0.003
68	A	3068	ARG	1	0.836	0.906	4.444	-3.123	-3.033	0.011	0.005	-0.106	0.000
69	A	3069	GLN	0	0.062	0.033	6.633	-0.771	-0.771	0.000	0.000	0.000	0.000
70	A	3070	TRP	0	-0.032	-0.014	4.986	-0.435	-0.435	0.000	0.000	0.000	0.000
71	A	3071	GLN	0	-0.036	-0.004	9.047	-0.104	-0.104	0.000	0.000	0.000	0.000
72	A	3072	ASP	-1	-0.851	-0.910	11.035	0.871	0.871	0.000	0.000	0.000	0.000
73	A	3073	PRO	0	-0.011	-0.002	14.795	0.005	0.005	0.000	0.000	0.000	0.000
74	A	3074	LYS	1	0.963	0.970	15.849	-0.919	-0.919	0.000	0.000	0.000	0.000
75	A	3075	ASP	-1	-0.849	-0.932	20.621	0.464	0.464	0.000	0.000	0.000	0.000
76	A	3076	ALA	0	0.065	0.039	21.424	0.043	0.043	0.000	0.000	0.000	0.000
77	A	3077	ALA	0	-0.010	-0.003	21.158	0.011	0.011	0.000	0.000	0.000	0.000
78	A	3078	GLY	0	0.005	0.001	17.759	0.043	0.043	0.000	0.000	0.000	0.000
79	A	3079	LEU	0	0.000	-0.010	17.033	0.097	0.097	0.000	0.000	0.000	0.000
80	A	3080	ARG	1	0.923	0.964	18.208	-0.346	-0.346	0.000	0.000	0.000	0.000
81	A	3081	VAL	0	-0.048	-0.009	13.239	0.003	0.003	0.000	0.000	0.000	0.000
82	A	3082	LYS	1	0.910	0.970	13.636	-0.821	-0.821	0.000	0.000	0.000	0.000
83	A	3083	ARG	1	0.774	0.850	14.307	-0.334	-0.334	0.000	0.000	0.000	0.000
84	A	3084	LYS	1	0.965	0.986	14.792	-0.541	-0.541	0.000	0.000	0.000	0.000
85	A	3085	TYR	0	-0.032	-0.019	7.437	-0.159	-0.159	0.000	0.000	0.000	0.000
86	A	3086	HIS	0	-0.009	-0.020	12.271	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	3087	GLU	-1	-0.865	-0.942	14.232	0.274	0.274	0.000	0.000	0.000	0.000
88	A	3088	THR	0	-0.041	-0.031	11.740	-0.117	-0.117	0.000	0.000	0.000	0.000
89	A	3089	ILE	0	0.006	0.016	9.153	-0.124	-0.124	0.000	0.000	0.000	0.000
90	A	3090	LEU	0	-0.026	-0.024	13.131	-0.134	-0.134	0.000	0.000	0.000	0.000
91	A	3091	ARG	1	0.770	0.860	16.747	-0.256	-0.256	0.000	0.000	0.000	0.000
92	A	3092	GLU	-1	-0.927	-0.950	12.751	-0.193	-0.193	0.000	0.000	0.000	0.000
93	A	3093	ILE	0	-0.037	-0.004	11.840	-0.078	-0.078	0.000	0.000	0.000	0.000
94	A	3094	ALA	0	0.026	0.016	16.373	0.042	0.042	0.000	0.000	0.000	0.000
95	A	3095	ALA	0	0.008	0.008	20.035	0.026	0.026	0.000	0.000	0.000	0.000
96	A	3096	GLY	0	0.055	0.037	19.164	0.020	0.020	0.000	0.000	0.000	0.000
97	A	3097	SER	0	-0.078	-0.063	20.226	0.024	0.024	0.000	0.000	0.000	0.000
98	A	3098	TYR	0	-0.110	-0.052	17.243	-0.010	-0.010	0.000	0.000	0.000	0.000
99	A	3099	GLY	0	-0.032	-0.029	18.401	0.039	0.039	0.000	0.000	0.000	0.000
100	A	3100	ARG	1	0.866	0.926	17.647	-0.148	-0.148	0.000	0.000	0.000	0.000
101	A	3101	LEU	0	0.059	0.040	12.682	-0.036	-0.036	0.000	0.000	0.000	0.000
102	A	3102	PRO	0	0.039	0.020	9.851	0.081	0.081	0.000	0.000	0.000	0.000
103	A	3103	ASP	-1	-0.843	-0.923	10.351	0.785	0.785	0.000	0.000	0.000	0.000
104	A	3104	ALA	0	-0.052	-0.006	11.887	0.044	0.044	0.000	0.000	0.000	0.000
105	A	3105	HIS	0	0.003	-0.018	14.040	0.007	0.007	0.000	0.000	0.000	0.000
106	A	3106	ASN	0	0.015	0.016	9.806	-0.131	-0.131	0.000	0.000	0.000	0.000
107	A	3107	TYR	0	0.008	-0.024	12.594	-0.034	-0.034	0.000	0.000	0.000	0.000
108	A	3108	THR	0	-0.036	-0.008	14.499	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	3109	PHE	0	0.052	0.019	15.274	-0.040	-0.040	0.000	0.000	0.000	0.000
110	A	3110	THR	0	-0.053	-0.034	15.003	-0.035	-0.035	0.000	0.000	0.000	0.000
111	A	3111	THR	0	-0.023	-0.022	17.504	-0.032	-0.032	0.000	0.000	0.000	0.000
112	A	3112	TYR	0	-0.050	-0.040	19.411	-0.034	-0.034	0.000	0.000	0.000	0.000
113	A	3113	ALA	0	0.003	0.000	17.891	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	3114	ASP	-1	-0.911	-0.956	20.000	0.509	0.509	0.000	0.000	0.000	0.000
115	A	3115	ASP	-1	-0.946	-0.979	22.584	0.275	0.275	0.000	0.000	0.000	0.000
116	A	3116	PRO	0	0.036	0.022	22.236	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	3117	GLU	-1	-0.835	-0.927	24.632	0.313	0.313	0.000	0.000	0.000	0.000
118	A	3118	VAL	0	-0.087	-0.034	27.744	-0.030	-0.030	0.000	0.000	0.000	0.000
119	A	3119	TRP	0	0.016	-0.006	25.143	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	3120	GLU	-1	-0.791	-0.902	27.640	0.201	0.201	0.000	0.000	0.000	0.000
121	A	3121	LYS	1	0.889	0.963	29.701	-0.222	-0.222	0.000	0.000	0.000	0.000
122	A	3122	GLN	0	-0.043	-0.010	32.191	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	3123	SER	0	0.014	0.000	30.764	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	3124	ILE	0	-0.059	-0.029	33.315	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	3125	GLY	0	-0.032	-0.022	36.011	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	3126	ALA	0	0.049	0.014	31.731	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	3127	GLU	-1	-0.953	-0.975	33.136	0.124	0.124	0.000	0.000	0.000	0.000
128	A	3128	GLY	0	0.012	0.001	33.974	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	3129	ARG	1	0.897	0.966	29.908	-0.120	-0.120	0.000	0.000	0.000	0.000
130	A	3130	ASN	0	-0.015	-0.003	26.625	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	3131	LEU	0	0.049	0.026	26.036	0.014	0.014	0.000	0.000	0.000	0.000
132	A	3132	THR	0	0.002	0.009	24.405	0.029	0.029	0.000	0.000	0.000	0.000
133	A	3133	GLN	0	-0.012	-0.027	22.310	0.043	0.043	0.000	0.000	0.000	0.000
134	A	3134	ASN	0	0.038	0.045	21.266	0.041	0.041	0.000	0.000	0.000	0.000
135	A	3135	ILE	0	-0.039	-0.013	19.964	0.037	0.037	0.000	0.000	0.000	0.000
136	A	3136	HIS	0	-0.042	-0.028	18.325	0.094	0.094	0.000	0.000	0.000	0.000
137	A	3137	ASN	0	0.040	0.014	16.853	0.117	0.117	0.000	0.000	0.000	0.000
138	A	3138	PHE	0	0.040	0.022	14.966	0.077	0.077	0.000	0.000	0.000	0.000
139	A	3139	LEU	0	-0.006	0.001	13.831	0.095	0.095	0.000	0.000	0.000	0.000
140	A	3140	LYS	1	0.906	0.952	12.292	-0.903	-0.903	0.000	0.000	0.000	0.000
141	A	3141	LEU	0	0.045	0.031	10.758	0.202	0.202	0.000	0.000	0.000	0.000
142	A	3142	LEU	0	-0.043	-0.029	9.855	0.109	0.109	0.000	0.000	0.000	0.000
143	A	3143	ARG	1	0.878	0.946	7.721	-1.763	-1.763	0.000	0.000	0.000	0.000
144	A	3144	GLU	-1	-1.014	-0.999	6.050	1.978	1.978	0.000	0.000	0.000	0.000
145	A	3145	LYS	1	0.897	0.944	5.966	0.573	0.573	0.000	0.000	0.000	0.000
146	A	3146	ASP	-1	-0.847	-0.923	2.896	-3.528	-1.126	0.389	-1.537	-1.254	-0.014
147	A	3147	LEU	0	-0.057	-0.023	5.605	-0.660	-0.660	0.000	0.000	0.000	0.000
148	A	3148	ASN	0	0.019	0.000	9.037	0.281	0.281	0.000	0.000	0.000	0.000
149	A	3149	CYS	0	-0.068	-0.014	11.411	-0.077	-0.077	0.000	0.000	0.000	0.000
150	A	3150	PRO	0	0.034	0.034	14.637	0.051	0.051	0.000	0.000	0.000	0.000
151	A	3151	LEU	0	-0.020	-0.005	17.534	0.004	0.004	0.000	0.000	0.000	0.000
152	A	3152	ASN	0	-0.015	-0.028	20.706	-0.025	-0.025	0.000	0.000	0.000	0.000
153	A	3153	PHE	0	-0.006	-0.001	22.439	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	3154	VAL	0	-0.008	0.006	26.434	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	3155	ASP	-1	-0.846	-0.918	29.242	0.101	0.101	0.000	0.000	0.000	0.000
156	A	3156	PRO	0	-0.027	-0.028	32.537	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	3157	GLN	0	0.020	0.017	35.408	0.008	0.008	0.000	0.000	0.000	0.000
158	A	3158	THR	0	-0.010	-0.006	38.001	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	3159	ASP	-1	-0.885	-0.924	40.613	0.043	0.043	0.000	0.000	0.000	0.000
160	A	3160	ARG	1	0.837	0.900	43.595	-0.052	-0.052	0.000	0.000	0.000	0.000
161	A	3161	SER	0	0.005	-0.006	45.371	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	3162	SER	0	0.005	0.001	48.035	0.001	0.001	0.000	0.000	0.000	0.000
163	A	3163	ASP	-1	-0.854	-0.942	49.813	0.031	0.031	0.000	0.000	0.000	0.000
164	A	3164	ALA	0	-0.046	-0.005	45.496	0.000	0.000	0.000	0.000	0.000	0.000
165	A	3165	ALA	0	-0.022	-0.025	46.368	0.004	0.004	0.000	0.000	0.000	0.000
166	A	3166	GLN	0	0.000	0.017	48.665	0.001	0.001	0.000	0.000	0.000	0.000
167	A	3167	ALA	0	0.006	0.020	46.833	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	3168	ARG	1	0.928	0.964	39.045	-0.034	-0.034	0.000	0.000	0.000	0.000
169	A	3169	SER	0	0.021	0.009	39.696	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	3170	PRO	0	0.018	-0.007	36.561	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	3171	ASN	0	0.021	0.008	34.819	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	3172	LEU	0	0.023	0.040	28.900	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	3173	ARG	1	0.844	0.921	33.093	-0.052	-0.052	0.000	0.000	0.000	0.000
174	A	3174	ILE	0	-0.003	-0.011	32.887	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	3175	VAL	0	-0.064	-0.026	35.000	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	3176	GLU	-1	-0.910	-0.961	36.185	0.042	0.042	0.000	0.000	0.000	0.000
177	A	3177	LYS	1	0.890	0.951	34.545	-0.094	-0.094	0.000	0.000	0.000	0.000
178	A	3178	THR	0	0.049	0.027	34.107	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	3179	ASP	-1	-0.895	-0.956	34.727	0.095	0.095	0.000	0.000	0.000	0.000
180	A	3180	ASP	-1	-0.884	-0.933	31.176	0.072	0.072	0.000	0.000	0.000	0.000
181	A	3181	GLY	0	0.009	-0.043	29.778	0.011	0.011	0.000	0.000	0.000	0.000
182	A	3182	ILE	0	-0.086	-0.024	29.065	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	3183	ILE	0	0.034	0.029	30.841	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	3184	VAL	0	-0.028	-0.015	29.154	0.004	0.004	0.000	0.000	0.000	0.000
185	A	3185	ASN	0	0.059	0.036	32.473	-0.012	-0.012	0.000	0.000	0.000	0.000
186	A	3186	GLY	0	-0.043	-0.023	33.764	0.007	0.007	0.000	0.000	0.000	0.000
187	A	3187	VAL	0	-0.012	-0.012	31.562	-0.004	-0.004	0.000	0.000	0.000	0.000
188	A	3188	LYS	1	0.800	0.931	27.005	-0.110	-0.110	0.000	0.000	0.000	0.000
189	A	3189	ALA	0	-0.008	-0.013	29.361	-0.013	-0.013	0.000	0.000	0.000	0.000
190	A	3190	VAL	0	-0.006	-0.006	28.337	0.009	0.009	0.000	0.000	0.000	0.000
191	A	3191	GLY	0	0.054	0.048	24.836	0.018	0.018	0.000	0.000	0.000	0.000
192	A	3192	THR	0	-0.030	-0.035	21.023	-0.011	-0.011	0.000	0.000	0.000	0.000
193	A	3193	GLY	0	0.029	0.004	19.141	0.022	0.022	0.000	0.000	0.000	0.000
194	A	3194	ILE	0	-0.008	-0.001	18.527	-0.016	-0.016	0.000	0.000	0.000	0.000
195	A	3195	ALA	0	0.022	0.011	19.550	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	3196	PHE	0	-0.002	0.007	16.250	-0.028	-0.028	0.000	0.000	0.000	0.000
197	A	3197	GLY	0	0.028	0.030	14.599	-0.045	-0.045	0.000	0.000	0.000	0.000
198	A	3198	ASP	-1	-0.756	-0.855	11.426	-0.284	-0.284	0.000	0.000	0.000	0.000
199	A	3199	TYR	0	-0.003	-0.005	14.259	0.022	0.022	0.000	0.000	0.000	0.000
200	A	3200	MET	0	0.017	0.027	16.557	0.002	0.002	0.000	0.000	0.000	0.000
201	A	3201	HIS	0	0.078	0.015	18.285	0.001	0.001	0.000	0.000	0.000	0.000
202	A	3202	ILE	0	-0.033	-0.010	20.013	-0.010	-0.010	0.000	0.000	0.000	0.000
203	A	3203	GLY	0	0.063	0.016	23.765	0.024	0.024	0.000	0.000	0.000	0.000
204	A	3204	CYS	0	-0.074	-0.011	26.006	-0.021	-0.021	0.000	0.000	0.000	0.000
205	A	3205	LEU	0	0.045	0.011	28.255	0.016	0.016	0.000	0.000	0.000	0.000
206	A	3206	TYR	0	0.017	0.011	31.214	-0.013	-0.013	0.000	0.000	0.000	0.000
207	A	3207	ARG	1	0.939	0.953	34.640	-0.095	-0.095	0.000	0.000	0.000	0.000
208	A	3208	PRO	0	-0.048	-0.031	37.745	0.000	0.000	0.000	0.000	0.000	0.000
209	A	3209	GLY	0	0.021	0.021	41.391	-0.005	-0.005	0.000	0.000	0.000	0.000
210	A	3210	ILE	0	-0.067	-0.015	34.470	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	3211	PRO	0	0.045	0.020	38.285	0.004	0.004	0.000	0.000	0.000	0.000
212	A	3212	GLY	0	0.079	0.024	36.809	0.005	0.005	0.000	0.000	0.000	0.000
213	A	3213	GLU	-1	-0.905	-0.948	35.429	0.081	0.081	0.000	0.000	0.000	0.000
214	A	3214	GLN	0	0.033	0.005	34.375	0.001	0.001	0.000	0.000	0.000	0.000
215	A	3215	VAL	0	-0.065	-0.019	31.666	0.006	0.006	0.000	0.000	0.000	0.000
216	A	3216	ILE	0	0.022	0.007	27.581	0.002	0.002	0.000	0.000	0.000	0.000
217	A	3217	PHE	0	-0.021	-0.013	24.790	0.001	0.001	0.000	0.000	0.000	0.000
218	A	3218	ALA	0	0.032	0.015	23.119	0.001	0.001	0.000	0.000	0.000	0.000
219	A	3219	ALA	0	-0.006	0.009	17.944	0.010	0.010	0.000	0.000	0.000	0.000
220	A	3220	ILE	0	0.005	0.011	20.078	0.005	0.005	0.000	0.000	0.000	0.000
221	A	3221	PRO	0	0.017	0.014	18.073	0.002	0.002	0.000	0.000	0.000	0.000
222	A	3222	THR	0	-0.006	-0.018	17.724	0.018	0.018	0.000	0.000	0.000	0.000
223	A	3223	ASN	0	-0.048	-0.017	20.227	0.031	0.031	0.000	0.000	0.000	0.000
224	A	3224	THR	0	-0.010	-0.005	22.204	0.002	0.002	0.000	0.000	0.000	0.000
225	A	3225	PRO	0	0.021	-0.005	24.101	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	3226	GLY	0	0.049	0.022	27.643	0.012	0.012	0.000	0.000	0.000	0.000
227	A	3227	VAL	0	-0.021	-0.004	24.559	0.009	0.009	0.000	0.000	0.000	0.000
228	A	3228	THR	0	-0.001	0.009	27.236	-0.019	-0.019	0.000	0.000	0.000	0.000
229	A	3229	VAL	0	-0.026	-0.014	23.276	0.015	0.015	0.000	0.000	0.000	0.000
230	A	3230	PHE	0	0.029	0.009	26.691	-0.015	-0.015	0.000	0.000	0.000	0.000
231	A	3231	CYS	0	-0.042	-0.020	25.714	0.014	0.014	0.000	0.000	0.000	0.000
232	A	3232	ARG	1	0.749	0.845	26.006	0.020	0.020	0.000	0.000	0.000	0.000
233	A	3233	GLU	-1	-0.912	-0.965	29.267	-0.060	-0.060	0.000	0.000	0.000	0.000
234	A	3234	SER	0	-0.046	-0.029	25.987	0.010	0.010	0.000	0.000	0.000	0.000
235	A	3235	THR	0	-0.038	-0.043	27.861	0.000	0.000	0.000	0.000	0.000	0.000
236	A	3236	VAL	0	-0.053	-0.013	24.489	0.008	0.008	0.000	0.000	0.000	0.000
237	A	3237	LYS	1	0.914	0.955	27.212	0.080	0.080	0.000	0.000	0.000	0.000
238	A	3238	ASN	0	0.038	-0.004	27.769	-0.019	-0.019	0.000	0.000	0.000	0.000
239	A	3239	ASP	-1	-0.861	-0.934	29.869	-0.154	-0.154	0.000	0.000	0.000	0.000
240	A	3240	PRO	0	0.019	-0.005	25.980	0.013	0.013	0.000	0.000	0.000	0.000
241	A	3241	ALA	0	-0.033	-0.001	27.966	0.006	0.006	0.000	0.000	0.000	0.000
242	A	3242	GLU	-1	-0.852	-0.931	30.653	-0.087	-0.087	0.000	0.000	0.000	0.000
243	A	3243	HIS	0	-0.113	-0.075	29.396	0.016	0.016	0.000	0.000	0.000	0.000
244	A	3244	PRO	0	0.041	0.040	26.544	-0.012	-0.012	0.000	0.000	0.000	0.000
245	A	3245	LEU	0	-0.017	-0.012	23.415	-0.013	-0.013	0.000	0.000	0.000	0.000
246	A	3246	ALA	0	0.023	0.011	24.318	-0.010	-0.010	0.000	0.000	0.000	0.000
247	A	3247	SER	0	-0.047	-0.030	25.803	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	3248	GLN	0	-0.029	-0.015	19.900	-0.040	-0.040	0.000	0.000	0.000	0.000
249	A	3249	GLY	0	0.108	0.048	20.213	-0.032	-0.032	0.000	0.000	0.000	0.000
250	A	3250	ASP	-1	-0.800	-0.860	21.867	-0.024	-0.024	0.000	0.000	0.000	0.000
251	A	3251	GLU	-1	-0.717	-0.854	18.644	0.056	0.056	0.000	0.000	0.000	0.000
252	A	3252	LEU	0	-0.025	-0.004	21.648	0.023	0.023	0.000	0.000	0.000	0.000
253	A	3253	ASP	-1	-0.761	-0.859	23.322	0.046	0.046	0.000	0.000	0.000	0.000
254	A	3254	SER	0	-0.061	-0.049	24.960	-0.015	-0.015	0.000	0.000	0.000	0.000
255	A	3255	THR	0	-0.020	-0.005	27.247	0.020	0.020	0.000	0.000	0.000	0.000
256	A	3256	THR	0	-0.017	-0.013	25.616	-0.010	-0.010	0.000	0.000	0.000	0.000
257	A	3257	VAL	0	0.018	0.004	28.203	0.012	0.012	0.000	0.000	0.000	0.000
258	A	3258	PHE	0	-0.016	-0.022	25.822	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	3259	ASP	-1	-0.877	-0.950	30.745	0.007	0.007	0.000	0.000	0.000	0.000
260	A	3260	ASN	0	-0.085	-0.059	33.116	0.002	0.002	0.000	0.000	0.000	0.000
261	A	3261	VAL	0	0.003	0.020	27.122	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	3262	PHE	0	-0.003	0.004	28.314	0.010	0.010	0.000	0.000	0.000	0.000
263	A	3263	ILE	0	-0.047	-0.022	24.778	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	3264	PRO	0	0.045	0.031	24.270	0.003	0.003	0.000	0.000	0.000	0.000
265	A	3265	TRP	0	0.047	0.014	25.869	0.023	0.023	0.000	0.000	0.000	0.000
266	A	3266	GLU	-1	-0.946	-0.969	22.490	0.159	0.159	0.000	0.000	0.000	0.000
267	A	3267	GLN	0	-0.030	-0.022	20.377	0.021	0.021	0.000	0.000	0.000	0.000
268	A	3268	VAL	0	-0.021	-0.005	22.628	0.004	0.004	0.000	0.000	0.000	0.000
269	A	3269	PHE	0	-0.018	-0.026	19.028	0.019	0.019	0.000	0.000	0.000	0.000
270	A	3270	HIS	0	-0.039	-0.024	24.881	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	3271	ILE	0	-0.015	-0.005	28.436	-0.008	-0.008	0.000	0.000	0.000	0.000
272	A	3272	GLY	0	0.073	0.032	31.525	0.001	0.001	0.000	0.000	0.000	0.000
273	A	3273	ASN	0	-0.055	-0.036	33.959	-0.013	-0.013	0.000	0.000	0.000	0.000
274	A	3274	PRO	0	0.029	0.003	34.535	0.010	0.010	0.000	0.000	0.000	0.000
275	A	3275	GLU	-1	-0.857	-0.936	36.003	0.133	0.133	0.000	0.000	0.000	0.000
276	A	3276	HIS	0	0.018	0.018	28.498	-0.005	-0.005	0.000	0.000	0.000	0.000
277	A	3277	ALA	0	0.031	-0.003	31.346	0.014	0.014	0.000	0.000	0.000	0.000
278	A	3278	LYS	1	0.811	0.888	32.419	-0.128	-0.128	0.000	0.000	0.000	0.000
279	A	3279	LEU	0	-0.035	-0.010	32.178	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	3280	TYR	0	0.016	0.012	27.136	0.009	0.009	0.000	0.000	0.000	0.000
281	A	3281	PRO	0	0.003	0.013	26.721	0.023	0.023	0.000	0.000	0.000	0.000
282	A	3282	GLN	0	0.018	0.004	26.598	0.018	0.018	0.000	0.000	0.000	0.000
283	A	3283	ARG	1	0.926	0.978	25.295	-0.307	-0.307	0.000	0.000	0.000	0.000
284	A	3284	ILE	0	-0.010	0.008	21.549	0.030	0.030	0.000	0.000	0.000	0.000
285	A	3285	PHE	0	-0.006	-0.029	21.873	0.025	0.025	0.000	0.000	0.000	0.000
286	A	3286	ASP	-1	-0.811	-0.882	23.658	0.311	0.311	0.000	0.000	0.000	0.000
287	A	3287	TRP	0	0.012	-0.014	18.382	0.012	0.012	0.000	0.000	0.000	0.000
288	A	3288	VAL	0	0.029	0.038	19.879	0.016	0.016	0.000	0.000	0.000	0.000
289	A	3289	HIS	0	0.003	-0.004	20.807	-0.017	-0.017	0.000	0.000	0.000	0.000
290	A	3290	TYR	0	0.007	-0.024	18.870	0.009	0.009	0.000	0.000	0.000	0.000
291	A	3291	HIS	0	0.007	-0.004	15.623	-0.054	-0.054	0.000	0.000	0.000	0.000
292	A	3292	ILE	0	-0.010	-0.005	20.097	-0.030	-0.030	0.000	0.000	0.000	0.000
293	A	3293	LEU	0	0.006	0.025	23.080	-0.022	-0.022	0.000	0.000	0.000	0.000
294	A	3294	ILE	0	-0.035	-0.013	18.658	-0.017	-0.017	0.000	0.000	0.000	0.000
295	A	3295	ARG	1	0.946	0.988	20.150	-0.174	-0.174	0.000	0.000	0.000	0.000
296	A	3296	GLN	0	0.042	0.010	22.208	-0.018	-0.018	0.000	0.000	0.000	0.000
297	A	3297	VAL	0	-0.017	-0.007	24.553	-0.023	-0.023	0.000	0.000	0.000	0.000
298	A	3298	LEU	0	0.034	0.014	19.369	-0.019	-0.019	0.000	0.000	0.000	0.000
299	A	3299	ARG	1	0.847	0.940	24.008	-0.080	-0.080	0.000	0.000	0.000	0.000
300	A	3300	ALA	0	0.012	-0.001	26.429	-0.019	-0.019	0.000	0.000	0.000	0.000
301	A	3301	GLU	-1	-0.821	-0.902	24.649	0.133	0.133	0.000	0.000	0.000	0.000
302	A	3302	LEU	0	-0.034	-0.013	25.414	-0.016	-0.016	0.000	0.000	0.000	0.000
303	A	3303	ILE	0	-0.008	-0.007	27.709	-0.016	-0.016	0.000	0.000	0.000	0.000
304	A	3304	VAL	0	0.014	0.013	31.188	-0.010	-0.010	0.000	0.000	0.000	0.000
305	A	3305	GLY	0	0.020	0.014	29.962	-0.007	-0.007	0.000	0.000	0.000	0.000
306	A	3306	LEU	0	-0.009	-0.012	29.654	-0.012	-0.012	0.000	0.000	0.000	0.000
307	A	3307	ALA	0	0.024	0.013	32.504	-0.008	-0.008	0.000	0.000	0.000	0.000
308	A	3308	ILE	0	0.007	0.021	33.325	-0.005	-0.005	0.000	0.000	0.000	0.000
309	A	3309	LEU	0	0.003	0.007	30.190	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	3310	ILE	0	0.018	0.014	34.832	-0.006	-0.006	0.000	0.000	0.000	0.000
311	A	3311	THR	0	-0.028	-0.039	37.493	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	3312	GLU	-1	-0.903	-0.947	37.058	0.004	0.004	0.000	0.000	0.000	0.000
313	A	3313	HIS	0	-0.076	-0.024	37.326	0.002	0.002	0.000	0.000	0.000	0.000
314	A	3314	ILE	0	-0.006	-0.010	39.579	-0.003	-0.003	0.000	0.000	0.000	0.000
315	A	3315	GLY	0	0.000	0.001	42.453	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	3316	THR	0	-0.038	-0.034	43.622	0.002	0.002	0.000	0.000	0.000	0.000
317	A	3317	SER	0	0.041	0.018	40.821	0.002	0.002	0.000	0.000	0.000	0.000
318	A	3318	LYS	1	0.980	0.997	42.697	0.000	0.000	0.000	0.000	0.000	0.000
319	A	3319	LEU	0	-0.052	-0.019	45.522	0.001	0.001	0.000	0.000	0.000	0.000
320	A	3320	PRO	0	0.050	0.035	46.596	0.002	0.002	0.000	0.000	0.000	0.000
321	A	3321	THR	0	-0.004	-0.009	47.626	0.003	0.003	0.000	0.000	0.000	0.000
322	A	3322	VAL	0	0.037	0.025	42.656	0.002	0.002	0.000	0.000	0.000	0.000
323	A	3323	SER	0	0.013	-0.018	42.659	0.003	0.003	0.000	0.000	0.000	0.000
324	A	3324	ALA	0	-0.006	0.000	42.576	0.005	0.005	0.000	0.000	0.000	0.000
325	A	3325	ARG	1	0.855	0.940	42.437	-0.018	-0.018	0.000	0.000	0.000	0.000
326	A	3326	VAL	0	0.038	0.015	37.367	0.004	0.004	0.000	0.000	0.000	0.000
327	A	3327	ALA	0	0.009	0.003	38.148	0.006	0.006	0.000	0.000	0.000	0.000
328	A	3328	LYS	1	0.963	0.981	38.989	-0.041	-0.041	0.000	0.000	0.000	0.000
329	A	3329	LEU	0	0.013	0.013	35.149	0.006	0.006	0.000	0.000	0.000	0.000
330	A	3330	VAL	0	0.012	0.004	34.355	0.009	0.009	0.000	0.000	0.000	0.000
331	A	3331	ALA	0	-0.026	-0.015	34.705	0.010	0.010	0.000	0.000	0.000	0.000
332	A	3332	PHE	0	-0.005	0.006	31.879	0.009	0.009	0.000	0.000	0.000	0.000
333	A	3333	HIS	0	0.026	0.009	27.093	0.002	0.002	0.000	0.000	0.000	0.000
334	A	3334	LEU	0	0.013	0.003	30.704	0.015	0.015	0.000	0.000	0.000	0.000
335	A	3335	ALA	0	0.004	0.015	32.633	0.011	0.011	0.000	0.000	0.000	0.000
336	A	3336	MET	0	-0.039	0.007	28.998	0.007	0.007	0.000	0.000	0.000	0.000
337	A	3337	GLN	0	0.018	-0.006	26.577	0.010	0.010	0.000	0.000	0.000	0.000
338	A	3338	ALA	0	-0.005	0.002	28.603	0.019	0.019	0.000	0.000	0.000	0.000
339	A	3339	HIS	0	-0.040	-0.020	30.377	0.008	0.008	0.000	0.000	0.000	0.000
340	A	3340	LEU	0	-0.027	-0.007	22.995	0.016	0.016	0.000	0.000	0.000	0.000
341	A	3341	ILE	0	0.023	0.004	26.533	0.021	0.021	0.000	0.000	0.000	0.000
342	A	3342	ALA	0	0.030	0.019	27.556	0.012	0.012	0.000	0.000	0.000	0.000
343	A	3343	SER	0	-0.057	-0.022	26.745	0.011	0.011	0.000	0.000	0.000	0.000
344	A	3344	GLU	-1	-0.755	-0.826	22.295	0.413	0.413	0.000	0.000	0.000	0.000
345	A	3345	GLU	-1	-0.877	-0.928	25.841	0.327	0.327	0.000	0.000	0.000	0.000
346	A	3346	THR	0	-0.081	-0.038	28.659	-0.011	-0.011	0.000	0.000	0.000	0.000
347	A	3347	GLY	0	0.033	0.019	26.874	-0.010	-0.010	0.000	0.000	0.000	0.000
348	A	3348	PHE	0	-0.055	-0.025	26.707	-0.016	-0.016	0.000	0.000	0.000	0.000
349	A	3349	HIS	0	-0.006	-0.004	23.868	0.007	0.007	0.000	0.000	0.000	0.000
350	A	3350	THR	0	-0.069	-0.036	22.309	-0.033	-0.033	0.000	0.000	0.000	0.000
351	A	3351	LYS	1	0.965	0.972	25.309	-0.302	-0.302	0.000	0.000	0.000	0.000
352	A	3352	GLY	0	0.048	0.033	21.661	-0.004	-0.004	0.000	0.000	0.000	0.000
353	A	3353	GLY	0	-0.041	-0.010	21.302	0.040	0.040	0.000	0.000	0.000	0.000
354	A	3354	ARG	1	0.807	0.901	16.442	-0.695	-0.695	0.000	0.000	0.000	0.000
355	A	3355	TYR	0	-0.059	-0.035	20.816	-0.053	-0.053	0.000	0.000	0.000	0.000
356	A	3356	LYS	1	0.837	0.910	21.260	-0.353	-0.353	0.000	0.000	0.000	0.000
357	A	3357	PRO	0	0.010	0.012	22.027	-0.025	-0.025	0.000	0.000	0.000	0.000
358	A	3358	ASN	0	0.013	-0.016	25.167	-0.007	-0.007	0.000	0.000	0.000	0.000
359	A	3359	PRO	0	0.063	0.004	27.513	-0.006	-0.006	0.000	0.000	0.000	0.000
360	A	3360	LEU	0	0.050	0.043	29.029	-0.012	-0.012	0.000	0.000	0.000	0.000
361	A	3361	ILE	0	-0.031	-0.017	30.844	-0.012	-0.012	0.000	0.000	0.000	0.000
362	A	3362	TYR	0	0.019	0.002	25.503	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	3363	ASP	-1	-0.837	-0.919	28.618	0.223	0.223	0.000	0.000	0.000	0.000
364	A	3364	PHE	0	-0.029	-0.016	30.421	-0.017	-0.017	0.000	0.000	0.000	0.000
365	A	3365	GLY	0	0.026	0.011	30.554	-0.011	-0.011	0.000	0.000	0.000	0.000
366	A	3366	ARG	1	0.840	0.921	26.377	-0.209	-0.209	0.000	0.000	0.000	0.000
367	A	3367	ALA	0	0.008	0.006	30.271	-0.013	-0.013	0.000	0.000	0.000	0.000
368	A	3368	HIS	0	0.009	-0.001	33.638	-0.019	-0.019	0.000	0.000	0.000	0.000
369	A	3369	PHE	0	0.029	-0.010	29.221	-0.009	-0.009	0.000	0.000	0.000	0.000
370	A	3370	LEU	0	-0.013	-0.010	30.700	-0.011	-0.011	0.000	0.000	0.000	0.000
371	A	3371	GLN	0	-0.068	-0.026	33.803	-0.005	-0.005	0.000	0.000	0.000	0.000
372	A	3372	ASN	0	-0.034	-0.013	35.930	-0.015	-0.015	0.000	0.000	0.000	0.000
373	A	3373	GLN	0	0.017	0.015	31.954	-0.009	-0.009	0.000	0.000	0.000	0.000
374	A	3374	MET	0	0.024	0.013	34.840	-0.009	-0.009	0.000	0.000	0.000	0.000
375	A	3375	SER	0	-0.030	-0.007	37.768	-0.008	-0.008	0.000	0.000	0.000	0.000
376	A	3376	VAL	0	0.034	0.014	33.707	-0.004	-0.004	0.000	0.000	0.000	0.000
377	A	3377	MET	0	-0.013	0.012	35.158	-0.004	-0.004	0.000	0.000	0.000	0.000
378	A	3378	TYR	0	-0.022	-0.013	36.356	-0.008	-0.008	0.000	0.000	0.000	0.000
379	A	3379	GLU	-1	-0.916	-0.972	39.146	0.031	0.031	0.000	0.000	0.000	0.000
380	A	3380	LEU	0	-0.019	-0.007	33.502	-0.004	-0.004	0.000	0.000	0.000	0.000
381	A	3381	LEU	0	-0.006	-0.013	36.882	-0.007	-0.007	0.000	0.000	0.000	0.000
382	A	3382	ASP	-1	-0.939	-0.958	39.336	0.008	0.008	0.000	0.000	0.000	0.000
383	A	3383	LEU	0	-0.053	-0.026	39.229	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	3384	ALA	0	-0.014	-0.005	38.064	-0.004	-0.004	0.000	0.000	0.000	0.000
385	A	3385	GLY	0	0.029	0.022	40.101	-0.006	-0.006	0.000	0.000	0.000	0.000
386	A	3386	ARG	1	0.958	0.953	42.050	0.020	0.020	0.000	0.000	0.000	0.000
387	A	3387	SER	0	0.014	0.004	39.001	-0.005	-0.005	0.000	0.000	0.000	0.000
388	A	3388	SER	0	0.000	0.023	37.230	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	3389	LEU	0	0.019	0.010	38.201	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	3390	MET	0	-0.076	-0.040	40.861	-0.004	-0.004	0.000	0.000	0.000	0.000
391	A	3391	ILE	0	-0.038	-0.021	36.038	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	3392	PRO	0	-0.037	-0.011	39.785	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	3393	SER	0	-0.005	0.001	37.975	-0.001	-0.001	0.000	0.000	0.000	0.000
394	A	3394	GLU	-1	-0.778	-0.883	33.589	-0.119	-0.119	0.000	0.000	0.000	0.000
395	A	3395	GLY	0	0.025	0.018	37.725	0.002	0.002	0.000	0.000	0.000	0.000
396	A	3396	GLN	0	-0.010	-0.019	40.759	0.005	0.005	0.000	0.000	0.000	0.000
397	A	3397	TRP	0	-0.050	-0.033	39.532	0.008	0.008	0.000	0.000	0.000	0.000
398	A	3398	ASP	-1	-0.885	-0.953	38.405	-0.105	-0.105	0.000	0.000	0.000	0.000
399	A	3399	ASP	-1	-0.873	-0.926	41.882	-0.072	-0.072	0.000	0.000	0.000	0.000
400	A	3400	SER	0	-0.010	-0.014	45.310	0.003	0.003	0.000	0.000	0.000	0.000
401	A	3401	GLN	0	-0.052	-0.018	47.522	0.005	0.005	0.000	0.000	0.000	0.000
402	A	3402	SER	0	-0.032	-0.029	48.972	0.005	0.005	0.000	0.000	0.000	0.000
403	A	3403	GLY	0	0.081	0.056	45.350	0.003	0.003	0.000	0.000	0.000	0.000
404	A	3404	GLN	0	-0.034	-0.033	45.280	0.003	0.003	0.000	0.000	0.000	0.000
405	A	3405	TRP	0	0.004	-0.002	47.306	0.005	0.005	0.000	0.000	0.000	0.000
406	A	3406	PHE	0	0.027	0.014	43.183	0.004	0.004	0.000	0.000	0.000	0.000
407	A	3407	VAL	0	0.027	0.026	42.590	0.002	0.002	0.000	0.000	0.000	0.000
408	A	3408	LYS	1	0.903	0.942	44.284	0.043	0.043	0.000	0.000	0.000	0.000
409	A	3409	LEU	0	-0.043	-0.013	45.870	0.004	0.004	0.000	0.000	0.000	0.000
410	A	3410	ASN	0	-0.053	-0.031	41.202	0.006	0.006	0.000	0.000	0.000	0.000
411	A	3411	ASN	0	0.026	0.014	42.208	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	3412	GLY	0	0.022	0.008	43.423	0.004	0.004	0.000	0.000	0.000	0.000
413	A	3413	PRO	0	-0.049	-0.022	43.229	-0.003	-0.003	0.000	0.000	0.000	0.000
414	A	3414	LYS	1	0.885	0.939	35.515	0.015	0.015	0.000	0.000	0.000	0.000
415	A	3415	GLY	0	0.008	0.026	39.451	-0.004	-0.004	0.000	0.000	0.000	0.000
416	A	3416	ASN	0	0.027	0.007	36.090	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	3417	PRO	0	0.013	0.010	38.063	0.001	0.001	0.000	0.000	0.000	0.000
418	A	3418	ARG	1	0.853	0.912	34.903	0.104	0.104	0.000	0.000	0.000	0.000
419	A	3419	GLU	-1	-0.874	-0.940	33.479	-0.056	-0.056	0.000	0.000	0.000	0.000
420	A	3420	ARG	1	0.851	0.943	34.836	0.035	0.035	0.000	0.000	0.000	0.000
421	A	3421	VAL	0	0.022	0.007	35.788	0.004	0.004	0.000	0.000	0.000	0.000
422	A	3422	GLN	0	-0.003	-0.003	30.286	-0.001	-0.001	0.000	0.000	0.000	0.000
423	A	3423	ILE	0	0.001	0.000	31.790	0.001	0.001	0.000	0.000	0.000	0.000
424	A	3424	GLY	0	0.019	0.005	33.136	0.005	0.005	0.000	0.000	0.000	0.000
425	A	3425	ARG	1	0.868	0.935	31.853	0.101	0.101	0.000	0.000	0.000	0.000
426	A	3426	VAL	0	0.022	0.029	28.095	0.000	0.000	0.000	0.000	0.000	0.000
427	A	3427	ILE	0	-0.028	-0.016	30.390	0.007	0.007	0.000	0.000	0.000	0.000
428	A	3428	ARG	1	0.978	0.992	32.951	0.069	0.069	0.000	0.000	0.000	0.000
429	A	3429	ASP	-1	-0.769	-0.867	28.683	-0.079	-0.079	0.000	0.000	0.000	0.000
430	A	3430	LEU	0	-0.029	-0.029	26.713	0.004	0.004	0.000	0.000	0.000	0.000
431	A	3431	TYR	0	-0.013	-0.014	30.035	0.011	0.011	0.000	0.000	0.000	0.000
432	A	3432	LEU	0	-0.065	-0.024	33.477	0.003	0.003	0.000	0.000	0.000	0.000
433	A	3433	THR	0	-0.039	-0.016	31.158	-0.009	-0.009	0.000	0.000	0.000	0.000
434	A	3434	ASP	-1	-0.868	-0.929	32.028	-0.036	-0.036	0.000	0.000	0.000	0.000
435	A	3435	TRP	0	-0.013	-0.014	23.244	0.018	0.018	0.000	0.000	0.000	0.000
436	A	3436	GLY	0	0.008	-0.003	28.137	0.009	0.009	0.000	0.000	0.000	0.000
437	A	3437	GLY	0	0.023	0.016	29.935	0.012	0.012	0.000	0.000	0.000	0.000
438	A	3438	ARG	1	0.927	0.983	22.497	0.026	0.026	0.000	0.000	0.000	0.000
439	A	3439	GLN	0	-0.068	-0.042	25.354	0.031	0.031	0.000	0.000	0.000	0.000
440	A	3440	PHE	0	0.005	0.011	27.999	0.009	0.009	0.000	0.000	0.000	0.000
441	A	3441	MET	0	0.016	-0.022	31.235	0.011	0.011	0.000	0.000	0.000	0.000
442	A	3442	PHE	0	-0.042	0.011	21.928	0.009	0.009	0.000	0.000	0.000	0.000
443	A	3443	GLU	-1	-0.900	-0.995	27.769	0.107	0.107	0.000	0.000	0.000	0.000
444	A	3444	ASN	0	-0.023	0.023	29.944	0.007	0.007	0.000	0.000	0.000	0.000
445	A	3445	PHE	0	-0.011	-0.021	28.453	-0.006	-0.006	0.000	0.000	0.000	0.000
446	A	3446	ASN	0	-0.066	0.001	28.444	-0.002	-0.002	0.000	0.000	0.000	0.000
447	A	3447	GLY	0	0.021	-0.012	32.175	0.012	0.012	0.000	0.000	0.000	0.000
448	A	3448	THR	0	-0.009	0.010	35.522	-0.006	-0.006	0.000	0.000	0.000	0.000
449	A	3449	PRO	0	-0.010	-0.022	39.171	0.005	0.005	0.000	0.000	0.000	0.000
450	A	3450	LEU	0	0.084	0.038	38.833	0.005	0.005	0.000	0.000	0.000	0.000
451	A	3451	PHE	0	-0.062	-0.027	40.944	0.001	0.001	0.000	0.000	0.000	0.000
452	A	3452	ALA	0	-0.019	-0.020	37.597	0.001	0.001	0.000	0.000	0.000	0.000
453	A	3453	VAL	0	0.060	0.041	36.306	0.006	0.006	0.000	0.000	0.000	0.000
454	A	3454	PHE	0	0.079	0.058	38.040	0.006	0.006	0.000	0.000	0.000	0.000
455	A	3455	ALA	0	0.030	0.026	40.812	0.001	0.001	0.000	0.000	0.000	0.000
456	A	3456	ALA	0	-0.066	-0.036	35.712	0.002	0.002	0.000	0.000	0.000	0.000
457	A	3457	THR	0	-0.005	-0.028	36.418	0.011	0.011	0.000	0.000	0.000	0.000
458	A	3458	MET	0	-0.015	-0.021	38.573	0.002	0.002	0.000	0.000	0.000	0.000
459	A	3459	THR	0	-0.018	-0.001	40.531	-0.002	-0.002	0.000	0.000	0.000	0.000
460	A	3460	ARG	1	0.840	0.911	35.178	-0.152	-0.152	0.000	0.000	0.000	0.000
461	A	3461	ASP	-1	-0.901	-0.925	36.458	0.182	0.182	0.000	0.000	0.000	0.000
462	A	3462	ASP	-1	-0.881	-0.926	39.104	0.129	0.129	0.000	0.000	0.000	0.000
463	A	3463	MET	0	-0.031	-0.023	38.965	-0.009	-0.009	0.000	0.000	0.000	0.000
464	A	3464	SER	0	0.029	0.021	43.637	-0.007	-0.007	0.000	0.000	0.000	0.000
465	A	3465	ALA	0	-0.006	-0.014	47.231	0.002	0.002	0.000	0.000	0.000	0.000
466	A	3466	ALA	0	0.028	0.007	48.748	-0.001	-0.001	0.000	0.000	0.000	0.000
467	A	3467	GLY	0	-0.004	-0.005	45.183	0.004	0.004	0.000	0.000	0.000	0.000
468	A	3468	THR	0	0.017	-0.003	41.374	-0.006	-0.006	0.000	0.000	0.000	0.000
469	A	3469	TYR	0	-0.022	-0.019	40.275	-0.004	-0.004	0.000	0.000	0.000	0.000
470	A	3470	GLY	0	0.003	0.020	46.213	-0.005	-0.005	0.000	0.000	0.000	0.000
471	A	3471	LYS	1	0.968	1.014	47.801	-0.113	-0.113	0.000	0.000	0.000	0.000
472	A	3472	PHE	0	-0.023	-0.019	49.350	-0.004	-0.004	0.000	0.000	0.000	0.000
473	A	3473	ALA	0	0.057	0.023	51.082	-0.004	-0.004	0.000	0.000	0.000	0.000
474	A	3474	SER	0	0.033	0.006	52.867	-0.005	-0.005	0.000	0.000	0.000	0.000
475	A	3475	GLN	0	0.022	0.015	53.827	0.000	0.000	0.000	0.000	0.000	0.000
476	A	3476	VAL	0	-0.078	-0.038	54.619	-0.003	-0.003	0.000	0.000	0.000	0.000
477	A	3477	CYS	0	-0.071	-0.036	56.558	-0.003	-0.003	0.000	0.000	0.000	0.000
478	A	3478	GLY	0	-0.027	0.004	58.909	-0.003	-0.003	0.000	0.000	0.000	0.000
479	A	3479	ILE	0	-0.069	-0.050	57.386	-0.002	-0.002	0.000	0.000	0.000	0.000
480	A	3480	GLU	-1	-0.981	-1.008	55.947	0.082	0.082	0.000	0.000	0.000	0.000
481	A	3481	PHE	0	0.003	0.013	47.897	0.002	0.002	0.000	0.000	0.000	0.000
482	A	3482	GLY	0	-0.004	0.014	52.004	-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)