FMO DATABASE

FMODB ID: 856MY

Calculation Name: 5EUT-A-Xray372

Preferred Name: Lysozyme

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 5EUT

Chain ID: A

ChEMBL ID: CHEMBL5206

UniProt ID: P00720

Base Structure: X-ray

Registration Date: 2023-06-26

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	485
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9244495.161555
FMO2-HF: Nuclear repulsion	9051917.06716
FMO2-HF: Total energy	-192578.094395
FMO2-MP2: Total energy	-193150.670107

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:101:ARG)

Summations of interaction energy for fragment #1(A:101:ARG)

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.
10.501	11.696	11.138	-4.16	-8.173	-0.041

Interaction energy analysis for fragmet #1(A:101:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.907 / q_NPA : 0.936

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	103	GLU	-1	-0.907	-0.954	3.847	-31.137	-29.552	-0.010	-0.506	-1.069	0.001
4	A	104	PHE	0	-0.038	-0.033	5.946	-2.891	-2.891	0.000	0.000	0.000	0.000
5	A	105	PRO	0	0.042	0.026	9.097	2.185	2.185	0.000	0.000	0.000	0.000
6	A	106	GLU	-1	-0.827	-0.904	11.704	-23.769	-23.769	0.000	0.000	0.000	0.000
7	A	107	ASP	-1	-0.826	-0.898	13.428	-18.044	-18.044	0.000	0.000	0.000	0.000
8	A	108	PRO	0	0.050	0.017	13.009	-0.692	-0.692	0.000	0.000	0.000	0.000
9	A	109	GLU	-1	-0.906	-0.954	14.096	-16.070	-16.070	0.000	0.000	0.000	0.000
10	A	110	PHE	0	0.045	0.016	10.592	-0.460	-0.460	0.000	0.000	0.000	0.000
11	A	111	GLU	-1	-0.810	-0.897	8.648	-26.453	-26.453	0.000	0.000	0.000	0.000
12	A	112	ALA	0	0.008	0.012	11.040	-0.162	-0.162	0.000	0.000	0.000	0.000
13	A	113	VAL	0	0.009	0.003	13.577	0.390	0.390	0.000	0.000	0.000	0.000
14	A	114	VAL	0	-0.033	-0.020	7.944	-0.098	-0.098	0.000	0.000	0.000	0.000
15	A	115	ARG	1	0.774	0.856	5.173	27.356	27.356	0.000	0.000	0.000	0.000
16	A	116	GLN	0	0.007	-0.003	10.858	1.012	1.012	0.000	0.000	0.000	0.000
17	A	117	ALA	0	0.025	0.013	11.668	0.642	0.642	0.000	0.000	0.000	0.000
18	A	118	GLU	-1	-0.843	-0.908	6.167	-26.700	-26.700	0.000	0.000	0.000	0.000
19	A	119	LEU	0	0.003	0.009	10.519	0.699	0.699	0.000	0.000	0.000	0.000
20	A	120	ALA	0	-0.001	0.010	13.641	0.933	0.933	0.000	0.000	0.000	0.000
21	A	121	ILE	0	-0.036	-0.019	11.237	0.631	0.631	0.000	0.000	0.000	0.000
22	A	122	GLU	-1	-0.861	-0.917	11.963	-16.580	-16.580	0.000	0.000	0.000	0.000
23	A	123	ARG	1	0.750	0.856	14.420	15.359	15.359	0.000	0.000	0.000	0.000
24	A	124	CYS	0	-0.036	-0.019	17.150	0.678	0.678	0.000	0.000	0.000	0.000
25	A	125	ILE	0	-0.019	0.010	18.337	0.498	0.498	0.000	0.000	0.000	0.000
26	A	126	PHE	0	0.011	-0.006	15.244	-0.710	-0.710	0.000	0.000	0.000	0.000
27	A	127	PRO	0	0.030	0.014	14.233	0.556	0.556	0.000	0.000	0.000	0.000
28	A	128	GLU	-1	-0.879	-0.902	17.553	-11.838	-11.838	0.000	0.000	0.000	0.000
29	A	129	ARG	1	0.824	0.901	20.034	13.804	13.804	0.000	0.000	0.000	0.000
30	A	130	ILE	0	0.011	0.008	21.678	0.572	0.572	0.000	0.000	0.000	0.000
31	A	131	TYR	0	0.008	-0.005	24.214	-0.054	-0.054	0.000	0.000	0.000	0.000
32	A	132	GLN	0	0.001	0.008	26.820	-0.084	-0.084	0.000	0.000	0.000	0.000
33	A	133	GLY	0	0.067	0.061	24.403	0.054	0.054	0.000	0.000	0.000	0.000
34	A	134	SER	0	-0.026	-0.045	24.442	0.484	0.484	0.000	0.000	0.000	0.000
35	A	135	SER	0	-0.063	-0.038	19.768	-0.153	-0.153	0.000	0.000	0.000	0.000
36	A	136	GLY	0	0.013	0.012	18.018	0.468	0.468	0.000	0.000	0.000	0.000
37	A	137	SER	0	-0.014	-0.007	17.406	-0.872	-0.872	0.000	0.000	0.000	0.000
38	A	138	TYR	0	-0.046	-0.057	16.674	0.959	0.959	0.000	0.000	0.000	0.000
39	A	139	PHE	0	0.070	0.031	18.255	-0.508	-0.508	0.000	0.000	0.000	0.000
40	A	140	VAL	0	-0.031	-0.020	14.033	0.043	0.043	0.000	0.000	0.000	0.000
41	A	141	LYS	1	0.906	0.943	16.868	12.990	12.990	0.000	0.000	0.000	0.000
42	A	142	ASP	-1	-0.682	-0.825	16.653	-13.838	-13.838	0.000	0.000	0.000	0.000
43	A	143	PRO	0	0.007	-0.012	17.133	0.534	0.534	0.000	0.000	0.000	0.000
44	A	144	GLN	0	-0.061	-0.019	19.788	0.561	0.561	0.000	0.000	0.000	0.000
45	A	145	GLY	0	-0.024	-0.004	21.713	0.431	0.431	0.000	0.000	0.000	0.000
46	A	146	ARG	1	0.827	0.897	21.564	12.241	12.241	0.000	0.000	0.000	0.000
47	A	147	ILE	0	-0.026	-0.016	20.894	-0.607	-0.607	0.000	0.000	0.000	0.000
48	A	148	ILE	0	0.003	0.010	15.639	0.248	0.248	0.000	0.000	0.000	0.000
49	A	149	ALA	0	0.011	-0.001	15.611	-0.366	-0.366	0.000	0.000	0.000	0.000
50	A	150	VAL	0	-0.013	0.005	17.720	0.540	0.540	0.000	0.000	0.000	0.000
51	A	151	PHE	0	-0.014	-0.012	9.915	-0.568	-0.568	0.000	0.000	0.000	0.000
52	A	152	LYS	1	0.831	0.894	13.718	17.250	17.250	0.000	0.000	0.000	0.000
53	A	153	PRO	0	0.026	0.024	11.487	-1.572	-1.572	0.000	0.000	0.000	0.000
54	A	154	LYS	1	0.855	0.913	9.497	26.537	26.537	0.000	0.000	0.000	0.000
55	A	155	ASN	0	0.009	-0.001	11.798	2.418	2.418	0.000	0.000	0.000	0.000
56	A	156	GLU	-1	-0.789	-0.851	13.857	-16.184	-16.184	0.000	0.000	0.000	0.000
57	A	157	GLU	-1	-0.712	-0.846	14.551	-18.563	-18.563	0.000	0.000	0.000	0.000
58	A	158	PRO	0	-0.004	0.013	17.650	0.365	0.365	0.000	0.000	0.000	0.000
59	A	159	TYR	0	0.058	0.024	18.775	0.917	0.917	0.000	0.000	0.000	0.000
60	A	160	GLY	0	-0.007	0.012	16.889	-0.142	-0.142	0.000	0.000	0.000	0.000
61	A	161	HIS	0	0.004	-0.018	16.305	0.867	0.867	0.000	0.000	0.000	0.000
62	A	162	LEU	0	-0.019	-0.004	14.885	0.521	0.521	0.000	0.000	0.000	0.000
63	A	163	ASN	0	0.016	0.019	18.434	0.669	0.669	0.000	0.000	0.000	0.000
64	A	164	PRO	0	0.053	0.017	20.256	0.643	0.643	0.000	0.000	0.000	0.000
65	A	165	LYS	1	0.914	0.970	23.196	11.914	11.914	0.000	0.000	0.000	0.000
66	A	166	TRP	0	0.050	0.010	23.313	0.539	0.539	0.000	0.000	0.000	0.000
67	A	167	THR	0	-0.012	-0.001	22.099	0.350	0.350	0.000	0.000	0.000	0.000
68	A	168	LYS	1	0.948	0.965	24.564	10.671	10.671	0.000	0.000	0.000	0.000
69	A	169	TRP	0	-0.023	-0.002	26.908	0.427	0.427	0.000	0.000	0.000	0.000
70	A	170	LEU	0	0.004	0.000	21.757	0.293	0.293	0.000	0.000	0.000	0.000
71	A	171	GLN	0	-0.005	-0.004	26.276	0.317	0.317	0.000	0.000	0.000	0.000
72	A	172	LYS	1	0.942	0.995	28.615	9.516	9.516	0.000	0.000	0.000	0.000
73	A	1001	GLY	0	0.022	0.020	29.225	0.276	0.276	0.000	0.000	0.000	0.000
74	A	1002	THR	0	-0.035	-0.058	30.260	0.022	0.022	0.000	0.000	0.000	0.000
75	A	1003	GLY	0	0.026	0.021	33.011	0.212	0.212	0.000	0.000	0.000	0.000
76	A	1004	ASN	0	-0.052	-0.043	29.531	0.331	0.331	0.000	0.000	0.000	0.000
77	A	1005	ILE	0	-0.009	-0.002	33.262	0.020	0.020	0.000	0.000	0.000	0.000
78	A	1006	PHE	0	0.015	0.010	35.737	0.070	0.070	0.000	0.000	0.000	0.000
79	A	1007	GLU	-1	-0.861	-0.925	33.866	-8.467	-8.467	0.000	0.000	0.000	0.000
80	A	1008	MET	0	-0.070	-0.010	31.318	0.059	0.059	0.000	0.000	0.000	0.000
81	A	1009	LEU	0	0.013	0.004	34.472	0.015	0.015	0.000	0.000	0.000	0.000
82	A	1010	ARG	1	0.825	0.887	38.112	7.921	7.921	0.000	0.000	0.000	0.000
83	A	1011	ILE	0	-0.041	-0.011	32.545	0.069	0.069	0.000	0.000	0.000	0.000
84	A	1012	ASP	-1	-0.806	-0.873	35.148	-8.951	-8.951	0.000	0.000	0.000	0.000
85	A	1013	GLU	-1	-0.840	-0.898	37.616	-7.466	-7.466	0.000	0.000	0.000	0.000
86	A	1014	GLY	0	-0.033	0.003	40.376	0.188	0.188	0.000	0.000	0.000	0.000
87	A	1015	LEU	0	0.002	-0.018	41.885	0.043	0.043	0.000	0.000	0.000	0.000
88	A	1016	ARG	1	0.863	0.939	45.022	6.744	6.744	0.000	0.000	0.000	0.000
89	A	1017	LEU	0	0.032	0.020	48.608	0.033	0.033	0.000	0.000	0.000	0.000
90	A	1018	LYS	1	0.968	0.989	51.698	5.626	5.626	0.000	0.000	0.000	0.000
91	A	1019	ILE	0	-0.032	-0.006	52.658	-0.106	-0.106	0.000	0.000	0.000	0.000
92	A	1020	TYR	0	-0.014	-0.002	46.031	0.060	0.060	0.000	0.000	0.000	0.000
93	A	1021	LYS	1	0.886	0.939	52.022	5.740	5.740	0.000	0.000	0.000	0.000
94	A	1022	ASP	-1	-0.823	-0.918	47.276	-6.498	-6.498	0.000	0.000	0.000	0.000
95	A	1023	THR	0	-0.014	-0.031	44.053	0.093	0.093	0.000	0.000	0.000	0.000
96	A	1024	GLU	-1	-0.887	-0.901	47.245	-6.442	-6.442	0.000	0.000	0.000	0.000
97	A	1025	GLY	0	0.027	0.032	49.558	0.128	0.128	0.000	0.000	0.000	0.000
98	A	1026	TYR	0	-0.115	-0.077	50.584	0.243	0.243	0.000	0.000	0.000	0.000
99	A	1027	TYR	0	-0.060	-0.043	52.359	-0.076	-0.076	0.000	0.000	0.000	0.000
100	A	1028	THR	0	0.026	0.002	47.925	0.030	0.030	0.000	0.000	0.000	0.000
101	A	1029	ILE	0	-0.013	-0.009	50.555	0.074	0.074	0.000	0.000	0.000	0.000
102	A	1030	GLY	0	0.042	0.014	48.721	-0.075	-0.075	0.000	0.000	0.000	0.000
103	A	1031	ILE	0	0.000	0.007	42.229	-0.047	-0.047	0.000	0.000	0.000	0.000
104	A	1032	GLY	0	0.026	0.012	44.604	-0.028	-0.028	0.000	0.000	0.000	0.000
105	A	1033	HIS	1	0.831	0.917	45.526	6.320	6.320	0.000	0.000	0.000	0.000
106	A	1034	LEU	0	0.027	0.007	48.741	0.143	0.143	0.000	0.000	0.000	0.000
107	A	1035	LEU	0	-0.070	-0.021	50.691	0.055	0.055	0.000	0.000	0.000	0.000
108	A	1036	THR	0	0.013	-0.013	54.496	0.078	0.078	0.000	0.000	0.000	0.000
109	A	1037	LYS	1	0.989	0.997	51.966	5.964	5.964	0.000	0.000	0.000	0.000
110	A	1038	SER	0	-0.007	0.006	56.017	0.035	0.035	0.000	0.000	0.000	0.000
111	A	1039	PRO	0	0.095	0.033	58.735	-0.059	-0.059	0.000	0.000	0.000	0.000
112	A	1040	SER	0	0.000	0.023	60.419	-0.030	-0.030	0.000	0.000	0.000	0.000
113	A	1041	LEU	0	0.058	0.024	58.494	-0.031	-0.031	0.000	0.000	0.000	0.000
114	A	1042	ASN	0	0.030	-0.006	61.040	-0.086	-0.086	0.000	0.000	0.000	0.000
115	A	1043	ALA	0	0.048	0.043	61.513	0.022	0.022	0.000	0.000	0.000	0.000
116	A	1044	ALA	0	-0.013	-0.001	57.118	-0.042	-0.042	0.000	0.000	0.000	0.000
117	A	1045	LYS	1	0.753	0.869	58.799	5.034	5.034	0.000	0.000	0.000	0.000
118	A	1046	SER	0	0.002	-0.008	60.958	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	1047	GLU	-1	-0.797	-0.875	57.383	-5.396	-5.396	0.000	0.000	0.000	0.000
120	A	1048	LEU	0	-0.008	-0.008	55.241	-0.062	-0.062	0.000	0.000	0.000	0.000
121	A	1049	ASP	-1	-0.751	-0.839	58.051	-5.144	-5.144	0.000	0.000	0.000	0.000
122	A	1050	LYS	1	0.812	0.893	59.256	5.333	5.333	0.000	0.000	0.000	0.000
123	A	1051	ALA	0	-0.008	0.011	55.349	-0.020	-0.020	0.000	0.000	0.000	0.000
124	A	1052	ILE	0	-0.052	-0.029	54.435	-0.068	-0.068	0.000	0.000	0.000	0.000
125	A	1053	GLY	0	0.020	0.007	57.699	-0.025	-0.025	0.000	0.000	0.000	0.000
126	A	1054	ARG	1	0.764	0.855	57.707	5.472	5.472	0.000	0.000	0.000	0.000
127	A	1055	ASN	0	0.049	0.022	62.292	-0.112	-0.112	0.000	0.000	0.000	0.000
128	A	1056	THR	0	0.033	-0.023	58.227	-0.015	-0.015	0.000	0.000	0.000	0.000
129	A	1057	ASN	0	-0.041	-0.022	60.563	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	1058	GLY	0	0.007	0.002	58.793	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	1059	VAL	0	-0.042	-0.030	56.161	-0.120	-0.120	0.000	0.000	0.000	0.000
132	A	1060	ILE	0	0.005	0.000	51.601	0.081	0.081	0.000	0.000	0.000	0.000
133	A	1061	THR	0	0.020	-0.018	53.332	-0.063	-0.063	0.000	0.000	0.000	0.000
134	A	1062	LYS	1	0.979	0.984	43.323	7.080	7.080	0.000	0.000	0.000	0.000
135	A	1063	ASP	-1	-0.810	-0.890	49.043	-6.294	-6.294	0.000	0.000	0.000	0.000
136	A	1064	GLU	-1	-0.736	-0.826	50.685	-5.639	-5.639	0.000	0.000	0.000	0.000
137	A	1065	ALA	0	-0.010	-0.003	48.424	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	1066	GLU	-1	-0.814	-0.911	44.039	-7.348	-7.348	0.000	0.000	0.000	0.000
139	A	1067	LYS	1	0.851	0.948	47.284	5.644	5.644	0.000	0.000	0.000	0.000
140	A	1068	LEU	0	-0.037	-0.023	49.490	-0.030	-0.030	0.000	0.000	0.000	0.000
141	A	1069	PHE	0	-0.026	0.002	40.076	-0.066	-0.066	0.000	0.000	0.000	0.000
142	A	1070	ASN	0	-0.018	-0.026	44.319	-0.228	-0.228	0.000	0.000	0.000	0.000
143	A	1071	GLN	0	0.055	0.026	45.799	-0.011	-0.011	0.000	0.000	0.000	0.000
144	A	1072	ASP	-1	-0.813	-0.893	46.277	-6.447	-6.447	0.000	0.000	0.000	0.000
145	A	1073	VAL	0	-0.032	-0.008	40.885	-0.108	-0.108	0.000	0.000	0.000	0.000
146	A	1074	ASP	-1	-0.884	-0.938	43.476	-6.962	-6.962	0.000	0.000	0.000	0.000
147	A	1075	ALA	0	-0.080	-0.044	45.708	0.027	0.027	0.000	0.000	0.000	0.000
148	A	1076	ALA	0	0.006	0.002	42.429	0.019	0.019	0.000	0.000	0.000	0.000
149	A	1077	VAL	0	0.007	-0.006	40.301	-0.078	-0.078	0.000	0.000	0.000	0.000
150	A	1078	ARG	1	0.944	0.963	42.757	6.325	6.325	0.000	0.000	0.000	0.000
151	A	1079	GLY	0	-0.009	0.001	45.885	0.073	0.073	0.000	0.000	0.000	0.000
152	A	1080	ILE	0	-0.013	-0.017	38.841	0.009	0.009	0.000	0.000	0.000	0.000
153	A	1081	LEU	0	-0.008	-0.017	40.397	0.018	0.018	0.000	0.000	0.000	0.000
154	A	1082	ARG	1	0.841	0.899	43.832	6.424	6.424	0.000	0.000	0.000	0.000
155	A	1083	ASN	0	-0.020	-0.028	45.237	0.061	0.061	0.000	0.000	0.000	0.000
156	A	1084	ALA	0	0.050	0.017	44.438	-0.178	-0.178	0.000	0.000	0.000	0.000
157	A	1085	LYS	1	0.885	0.953	43.428	6.830	6.830	0.000	0.000	0.000	0.000
158	A	1086	LEU	0	-0.055	-0.011	40.692	-0.196	-0.196	0.000	0.000	0.000	0.000
159	A	1087	LYS	1	0.871	0.932	39.498	7.384	7.384	0.000	0.000	0.000	0.000
160	A	1088	PRO	0	0.051	0.027	38.946	-0.212	-0.212	0.000	0.000	0.000	0.000
161	A	1089	VAL	0	-0.006	0.006	34.940	-0.264	-0.264	0.000	0.000	0.000	0.000
162	A	1090	TYR	0	0.026	0.002	34.710	-0.327	-0.327	0.000	0.000	0.000	0.000
163	A	1091	ASP	-1	-0.819	-0.904	34.684	-8.216	-8.216	0.000	0.000	0.000	0.000
164	A	1092	SER	0	-0.005	-0.005	32.617	-0.210	-0.210	0.000	0.000	0.000	0.000
165	A	1093	LEU	0	-0.085	-0.025	30.211	-0.471	-0.471	0.000	0.000	0.000	0.000
166	A	1094	ASP	-1	-0.782	-0.869	26.931	-11.245	-11.245	0.000	0.000	0.000	0.000
167	A	1095	ALA	0	0.030	-0.001	28.762	0.251	0.251	0.000	0.000	0.000	0.000
168	A	1096	VAL	0	0.028	0.043	25.530	0.352	0.352	0.000	0.000	0.000	0.000
169	A	1097	ARG	1	0.851	0.895	23.111	12.566	12.566	0.000	0.000	0.000	0.000
170	A	1098	ARG	1	0.850	0.931	29.980	9.525	9.525	0.000	0.000	0.000	0.000
171	A	1099	ALA	0	0.033	0.023	31.839	0.323	0.323	0.000	0.000	0.000	0.000
172	A	1100	ALA	0	0.018	0.011	30.967	0.253	0.253	0.000	0.000	0.000	0.000
173	A	1101	LEU	0	0.003	-0.003	33.085	0.231	0.231	0.000	0.000	0.000	0.000
174	A	1102	ILE	0	0.016	0.000	35.917	0.256	0.256	0.000	0.000	0.000	0.000
175	A	1103	ASN	0	-0.019	-0.024	35.171	0.395	0.395	0.000	0.000	0.000	0.000
176	A	1104	MET	0	-0.025	-0.005	36.253	0.099	0.099	0.000	0.000	0.000	0.000
177	A	1105	VAL	0	-0.031	-0.025	38.860	0.215	0.215	0.000	0.000	0.000	0.000
178	A	1106	PHE	0	-0.013	0.001	40.923	0.190	0.190	0.000	0.000	0.000	0.000
179	A	1107	GLN	0	0.017	0.025	40.069	-0.024	-0.024	0.000	0.000	0.000	0.000
180	A	1108	MET	0	-0.049	-0.022	39.887	0.167	0.167	0.000	0.000	0.000	0.000
181	A	1109	GLY	0	0.053	0.035	44.734	0.168	0.168	0.000	0.000	0.000	0.000
182	A	1110	GLU	-1	-0.773	-0.849	44.972	-6.589	-6.589	0.000	0.000	0.000	0.000
183	A	1111	THR	0	-0.001	-0.022	45.471	-0.073	-0.073	0.000	0.000	0.000	0.000
184	A	1112	GLY	0	0.022	0.036	45.795	0.026	0.026	0.000	0.000	0.000	0.000
185	A	1113	VAL	0	0.025	0.003	39.817	-0.095	-0.095	0.000	0.000	0.000	0.000
186	A	1114	ALA	0	-0.008	-0.004	42.066	-0.126	-0.126	0.000	0.000	0.000	0.000
187	A	1115	GLY	0	0.017	0.014	44.401	0.037	0.037	0.000	0.000	0.000	0.000
188	A	1116	PHE	0	-0.004	-0.007	38.850	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	1117	THR	0	0.033	0.001	39.423	-0.171	-0.171	0.000	0.000	0.000	0.000
190	A	1118	ASN	0	0.005	0.014	38.213	0.012	0.012	0.000	0.000	0.000	0.000
191	A	1119	SER	0	0.102	0.030	35.140	-0.145	-0.145	0.000	0.000	0.000	0.000
192	A	1120	LEU	0	-0.015	0.010	34.749	-0.264	-0.264	0.000	0.000	0.000	0.000
193	A	1121	ARG	1	1.001	1.001	35.722	7.856	7.856	0.000	0.000	0.000	0.000
194	A	1122	MET	0	-0.040	-0.017	32.375	-0.053	-0.053	0.000	0.000	0.000	0.000
195	A	1123	LEU	0	0.013	0.006	30.359	-0.354	-0.354	0.000	0.000	0.000	0.000
196	A	1124	GLN	0	-0.028	-0.007	31.015	-0.166	-0.166	0.000	0.000	0.000	0.000
197	A	1125	GLN	0	-0.043	-0.019	31.469	-0.217	-0.217	0.000	0.000	0.000	0.000
198	A	1126	LYS	1	0.907	0.951	26.533	10.628	10.628	0.000	0.000	0.000	0.000
199	A	1127	ARG	1	0.873	0.937	26.366	9.245	9.245	0.000	0.000	0.000	0.000
200	A	1128	TRP	0	0.023	0.003	23.043	0.662	0.662	0.000	0.000	0.000	0.000
201	A	1129	ASP	-1	-0.786	-0.885	23.434	-12.733	-12.733	0.000	0.000	0.000	0.000
202	A	1130	GLU	-1	-0.827	-0.900	26.444	-9.694	-9.694	0.000	0.000	0.000	0.000
203	A	1131	ALA	0	-0.006	-0.004	29.865	0.412	0.412	0.000	0.000	0.000	0.000
204	A	1132	ALA	0	-0.011	-0.007	28.227	0.313	0.313	0.000	0.000	0.000	0.000
205	A	1133	VAL	0	0.012	0.003	29.556	0.207	0.207	0.000	0.000	0.000	0.000
206	A	1134	ASN	0	-0.046	-0.026	32.027	0.597	0.597	0.000	0.000	0.000	0.000
207	A	1135	LEU	0	-0.007	-0.010	32.270	0.300	0.300	0.000	0.000	0.000	0.000
208	A	1136	ALA	0	-0.029	-0.010	33.220	0.202	0.202	0.000	0.000	0.000	0.000
209	A	1137	LYS	1	0.904	0.966	35.301	8.315	8.315	0.000	0.000	0.000	0.000
210	A	1138	SER	0	-0.028	-0.019	38.597	0.136	0.136	0.000	0.000	0.000	0.000
211	A	1139	ARG	1	0.923	0.961	41.312	7.161	7.161	0.000	0.000	0.000	0.000
212	A	1140	TRP	0	0.072	0.020	35.209	0.024	0.024	0.000	0.000	0.000	0.000
213	A	1141	TYR	0	0.016	0.000	33.704	-0.156	-0.156	0.000	0.000	0.000	0.000
214	A	1142	ASN	0	-0.025	-0.037	38.833	-0.129	-0.129	0.000	0.000	0.000	0.000
215	A	1143	GLN	0	0.035	0.026	41.156	0.061	0.061	0.000	0.000	0.000	0.000
216	A	1144	THR	0	-0.007	0.003	39.276	0.119	0.119	0.000	0.000	0.000	0.000
217	A	1145	PRO	0	0.049	0.038	36.340	-0.250	-0.250	0.000	0.000	0.000	0.000
218	A	1146	ASN	0	0.005	-0.014	34.871	-0.277	-0.277	0.000	0.000	0.000	0.000
219	A	1147	ARG	1	0.818	0.898	34.325	7.822	7.822	0.000	0.000	0.000	0.000
220	A	1148	ALA	0	0.004	0.000	34.267	-0.200	-0.200	0.000	0.000	0.000	0.000
221	A	1149	LYS	1	0.966	0.982	30.834	9.221	9.221	0.000	0.000	0.000	0.000
222	A	1150	ARG	1	0.903	0.981	29.854	8.833	8.833	0.000	0.000	0.000	0.000
223	A	1151	VAL	0	0.043	0.041	29.557	-0.396	-0.396	0.000	0.000	0.000	0.000
224	A	1152	ILE	0	-0.009	-0.004	29.252	-0.253	-0.253	0.000	0.000	0.000	0.000
225	A	1153	THR	0	0.005	-0.014	25.630	-0.297	-0.297	0.000	0.000	0.000	0.000
226	A	1154	THR	0	-0.038	-0.005	25.475	-0.521	-0.521	0.000	0.000	0.000	0.000
227	A	1155	PHE	0	0.009	-0.016	26.717	-0.228	-0.228	0.000	0.000	0.000	0.000
228	A	1156	ARG	1	0.804	0.892	23.834	11.947	11.947	0.000	0.000	0.000	0.000
229	A	1157	THR	0	0.006	-0.017	21.273	-0.332	-0.332	0.000	0.000	0.000	0.000
230	A	1158	GLY	0	-0.017	-0.002	21.799	-0.453	-0.453	0.000	0.000	0.000	0.000
231	A	1159	THR	0	-0.029	-0.034	20.518	0.056	0.056	0.000	0.000	0.000	0.000
232	A	1160	TRP	0	0.028	-0.007	23.556	0.432	0.432	0.000	0.000	0.000	0.000
233	A	1161	ASP	-1	-0.795	-0.885	20.669	-13.951	-13.951	0.000	0.000	0.000	0.000
234	A	1162	ALA	0	0.006	0.017	23.971	0.123	0.123	0.000	0.000	0.000	0.000
235	A	1163	TYR	0	-0.079	-0.088	26.952	0.295	0.295	0.000	0.000	0.000	0.000
236	A	1164	LYS	1	0.775	0.894	20.862	14.247	14.247	0.000	0.000	0.000	0.000
237	A	1165	ASN	0	0.009	0.002	23.957	0.044	0.044	0.000	0.000	0.000	0.000
238	A	1166	LEU	0	0.010	0.020	27.039	-0.141	-0.141	0.000	0.000	0.000	0.000
239	A	180	GLY	0	0.005	-0.010	28.486	0.440	0.440	0.000	0.000	0.000	0.000
240	A	181	ARG	1	0.801	0.879	25.102	11.820	11.820	0.000	0.000	0.000	0.000
241	A	182	ASP	-1	-0.876	-0.929	25.470	-11.131	-11.131	0.000	0.000	0.000	0.000
242	A	183	CYS	0	-0.016	0.006	26.451	-0.074	-0.074	0.000	0.000	0.000	0.000
243	A	184	LEU	0	0.008	0.002	21.406	-0.221	-0.221	0.000	0.000	0.000	0.000
244	A	185	VAL	0	0.032	0.023	16.393	0.223	0.223	0.000	0.000	0.000	0.000
245	A	186	LEU	0	-0.041	-0.014	18.702	-0.273	-0.273	0.000	0.000	0.000	0.000
246	A	187	ASN	0	-0.090	-0.075	13.962	-0.700	-0.700	0.000	0.000	0.000	0.000
247	A	188	GLN	0	0.037	0.000	12.400	-0.908	-0.908	0.000	0.000	0.000	0.000
248	A	189	GLY	0	0.078	0.056	14.435	0.083	0.083	0.000	0.000	0.000	0.000
249	A	190	TYR	0	-0.055	-0.089	7.756	-0.863	-0.863	0.000	0.000	0.000	0.000
250	A	191	LEU	0	-0.009	0.002	9.399	-0.921	-0.921	0.000	0.000	0.000	0.000
251	A	192	SER	0	-0.014	-0.007	12.625	0.618	0.618	0.000	0.000	0.000	0.000
252	A	193	GLU	-1	-0.777	-0.877	14.582	-15.698	-15.698	0.000	0.000	0.000	0.000
253	A	194	ALA	0	0.003	-0.003	11.599	0.363	0.363	0.000	0.000	0.000	0.000
254	A	195	GLY	0	0.023	0.005	13.561	0.331	0.331	0.000	0.000	0.000	0.000
255	A	196	ALA	0	0.013	0.007	15.701	0.806	0.806	0.000	0.000	0.000	0.000
256	A	197	SER	0	0.019	0.014	15.880	0.467	0.467	0.000	0.000	0.000	0.000
257	A	198	LEU	0	-0.018	-0.003	13.633	0.355	0.355	0.000	0.000	0.000	0.000
258	A	199	VAL	0	0.016	-0.006	16.906	0.665	0.665	0.000	0.000	0.000	0.000
259	A	200	ASP	-1	-0.785	-0.876	20.371	-12.574	-12.574	0.000	0.000	0.000	0.000
260	A	201	GLN	0	0.049	0.021	18.419	0.404	0.404	0.000	0.000	0.000	0.000
261	A	202	LYS	1	0.848	0.924	18.942	15.855	15.855	0.000	0.000	0.000	0.000
262	A	203	LEU	0	0.002	-0.014	22.234	0.607	0.607	0.000	0.000	0.000	0.000
263	A	204	GLU	-1	-0.849	-0.887	24.382	-10.629	-10.629	0.000	0.000	0.000	0.000
264	A	205	LEU	0	-0.048	-0.014	24.900	0.483	0.483	0.000	0.000	0.000	0.000
265	A	206	ASN	0	-0.012	-0.006	24.279	0.171	0.171	0.000	0.000	0.000	0.000
266	A	207	ILE	0	-0.025	-0.015	24.675	0.456	0.456	0.000	0.000	0.000	0.000
267	A	208	VAL	0	-0.035	-0.006	19.199	0.070	0.070	0.000	0.000	0.000	0.000
268	A	209	PRO	0	0.012	0.017	19.966	-0.288	-0.288	0.000	0.000	0.000	0.000
269	A	210	ARG	1	0.869	0.933	15.431	17.136	17.136	0.000	0.000	0.000	0.000
270	A	211	THR	0	-0.026	-0.022	13.597	-0.224	-0.224	0.000	0.000	0.000	0.000
271	A	212	LYS	1	0.761	0.883	9.454	23.650	23.650	0.000	0.000	0.000	0.000
272	A	213	VAL	0	-0.035	-0.021	5.161	0.870	0.870	0.000	0.000	0.000	0.000
273	A	214	VAL	0	0.004	0.007	6.355	-3.002	-3.002	0.000	0.000	0.000	0.000
274	A	215	TYR	0	-0.023	-0.021	2.011	-22.502	-22.987	11.149	-3.652	-7.012	-0.042
275	A	216	LEU	0	0.058	0.037	5.753	2.549	2.549	0.000	0.000	0.000	0.000
276	A	217	ALA	0	-0.005	-0.005	7.953	-0.563	-0.563	0.000	0.000	0.000	0.000
277	A	218	SER	0	0.062	0.010	10.172	0.947	0.947	0.000	0.000	0.000	0.000
278	A	219	GLU	-1	-0.806	-0.897	13.847	-15.658	-15.658	0.000	0.000	0.000	0.000
279	A	220	THR	0	-0.046	-0.010	17.211	0.195	0.195	0.000	0.000	0.000	0.000
280	A	221	PHE	0	-0.023	-0.004	11.212	0.382	0.382	0.000	0.000	0.000	0.000
281	A	222	ASN	0	-0.036	-0.034	16.750	0.872	0.872	0.000	0.000	0.000	0.000
282	A	223	TYR	0	-0.021	-0.026	11.043	-0.385	-0.385	0.000	0.000	0.000	0.000
283	A	224	SER	0	-0.037	-0.044	17.062	1.283	1.283	0.000	0.000	0.000	0.000
284	A	225	ALA	0	0.053	0.006	19.125	-0.155	-0.155	0.000	0.000	0.000	0.000
285	A	226	ILE	0	0.017	0.005	18.573	0.113	0.113	0.000	0.000	0.000	0.000
286	A	227	ASP	-1	-0.818	-0.887	14.966	-19.910	-19.910	0.000	0.000	0.000	0.000
287	A	228	ARG	1	0.837	0.904	17.323	15.162	15.162	0.000	0.000	0.000	0.000
288	A	229	VAL	0	0.006	0.021	19.375	0.390	0.390	0.000	0.000	0.000	0.000
289	A	230	LYS	1	0.826	0.903	14.623	19.325	19.325	0.000	0.000	0.000	0.000
290	A	231	SER	0	0.008	0.012	15.784	-0.261	-0.261	0.000	0.000	0.000	0.000
291	A	232	ARG	1	0.933	0.985	16.979	14.834	14.834	0.000	0.000	0.000	0.000
292	A	251	ILE	0	-0.041	-0.032	12.556	-0.164	-0.164	0.000	0.000	0.000	0.000
293	A	252	GLY	0	0.091	0.048	12.260	0.861	0.861	0.000	0.000	0.000	0.000
294	A	253	LEU	0	-0.027	-0.014	12.493	-0.870	-0.870	0.000	0.000	0.000	0.000
295	A	254	PRO	0	0.006	0.003	9.644	-1.172	-1.172	0.000	0.000	0.000	0.000
296	A	255	PRO	0	0.014	0.030	5.041	1.620	1.620	0.000	0.000	0.000	0.000
297	A	256	LYS	1	0.745	0.856	7.292	17.461	17.461	0.000	0.000	0.000	0.000
298	A	257	VAL	0	0.024	0.017	5.114	-0.613	-0.613	0.000	0.000	0.000	0.000
299	A	258	GLY	0	0.012	-0.004	7.109	4.446	4.446	0.000	0.000	0.000	0.000
300	A	259	SER	0	-0.024	0.021	8.749	-2.275	-2.275	0.000	0.000	0.000	0.000
301	A	260	PHE	0	-0.014	-0.013	11.311	0.945	0.945	0.000	0.000	0.000	0.000
302	A	261	GLN	0	0.017	-0.018	12.852	0.196	0.196	0.000	0.000	0.000	0.000
303	A	262	LEU	0	0.027	0.017	16.218	0.422	0.422	0.000	0.000	0.000	0.000
304	A	263	PHE	0	-0.033	-0.013	18.699	0.426	0.426	0.000	0.000	0.000	0.000
305	A	264	VAL	0	-0.010	-0.006	21.595	0.092	0.092	0.000	0.000	0.000	0.000
306	A	265	GLU	-1	-0.920	-0.956	25.114	-10.715	-10.715	0.000	0.000	0.000	0.000
307	A	266	GLY	0	-0.012	-0.014	28.391	0.085	0.085	0.000	0.000	0.000	0.000
308	A	267	TYR	0	-0.018	-0.016	28.138	0.302	0.302	0.000	0.000	0.000	0.000
309	A	268	LYS	1	0.892	0.952	31.358	9.252	9.252	0.000	0.000	0.000	0.000
310	A	269	ASP	-1	-0.788	-0.894	31.543	-9.215	-9.215	0.000	0.000	0.000	0.000
311	A	270	ALA	0	0.044	0.014	32.538	0.260	0.260	0.000	0.000	0.000	0.000
312	A	271	ASP	-1	-0.792	-0.871	34.250	-7.829	-7.829	0.000	0.000	0.000	0.000
313	A	272	TYR	0	-0.025	-0.013	36.392	0.333	0.333	0.000	0.000	0.000	0.000
314	A	273	TRP	0	-0.002	0.004	34.881	0.357	0.357	0.000	0.000	0.000	0.000
315	A	274	LEU	0	-0.005	-0.002	36.641	0.214	0.214	0.000	0.000	0.000	0.000
316	A	275	ARG	1	0.874	0.918	40.066	7.765	7.765	0.000	0.000	0.000	0.000
317	A	276	ARG	1	0.868	0.942	40.727	7.757	7.757	0.000	0.000	0.000	0.000
318	A	277	PHE	0	0.012	-0.016	38.446	0.093	0.093	0.000	0.000	0.000	0.000
319	A	278	GLU	-1	-0.979	-0.977	44.039	-6.845	-6.845	0.000	0.000	0.000	0.000
320	A	279	ALA	0	-0.036	-0.015	46.164	0.160	0.160	0.000	0.000	0.000	0.000
321	A	280	GLU	-1	-0.975	-0.992	46.027	-6.649	-6.649	0.000	0.000	0.000	0.000
322	A	281	PRO	0	-0.036	-0.017	46.731	-0.142	-0.142	0.000	0.000	0.000	0.000
323	A	282	LEU	0	-0.003	0.010	41.070	0.059	0.059	0.000	0.000	0.000	0.000
324	A	283	PRO	0	0.009	0.008	45.702	0.082	0.082	0.000	0.000	0.000	0.000
325	A	284	GLU	-1	-0.865	-0.964	45.788	-7.009	-7.009	0.000	0.000	0.000	0.000
326	A	285	ASN	0	0.044	0.031	43.923	-0.256	-0.256	0.000	0.000	0.000	0.000
327	A	286	THR	0	0.007	0.000	41.505	-0.182	-0.182	0.000	0.000	0.000	0.000
328	A	287	ASN	0	0.030	0.006	40.896	-0.356	-0.356	0.000	0.000	0.000	0.000
329	A	288	ARG	1	0.830	0.906	40.548	7.498	7.498	0.000	0.000	0.000	0.000
330	A	289	GLN	0	0.045	0.023	37.503	-0.325	-0.325	0.000	0.000	0.000	0.000
331	A	290	LEU	0	0.001	0.008	36.131	-0.303	-0.303	0.000	0.000	0.000	0.000
332	A	291	LEU	0	-0.005	-0.010	36.339	-0.240	-0.240	0.000	0.000	0.000	0.000
333	A	292	LEU	0	-0.002	0.007	35.628	-0.196	-0.196	0.000	0.000	0.000	0.000
334	A	293	GLN	0	0.020	0.013	31.014	-0.627	-0.627	0.000	0.000	0.000	0.000
335	A	294	PHE	0	-0.012	-0.006	31.836	-0.318	-0.318	0.000	0.000	0.000	0.000
336	A	295	GLU	-1	-0.748	-0.857	33.009	-8.594	-8.594	0.000	0.000	0.000	0.000
337	A	296	ARG	1	0.882	0.944	28.951	9.984	9.984	0.000	0.000	0.000	0.000
338	A	297	LEU	0	0.012	0.013	27.597	-0.411	-0.411	0.000	0.000	0.000	0.000
339	A	298	VAL	0	-0.022	-0.006	28.862	-0.246	-0.246	0.000	0.000	0.000	0.000
340	A	299	VAL	0	0.002	-0.005	28.058	-0.153	-0.153	0.000	0.000	0.000	0.000
341	A	300	LEU	0	0.009	0.010	22.235	-0.256	-0.256	0.000	0.000	0.000	0.000
342	A	301	ASP	-1	-0.733	-0.838	25.599	-11.792	-11.792	0.000	0.000	0.000	0.000
343	A	302	TYR	0	-0.013	-0.015	27.014	-0.165	-0.165	0.000	0.000	0.000	0.000
344	A	303	ILE	0	0.032	0.024	24.206	-0.052	-0.052	0.000	0.000	0.000	0.000
345	A	304	ILE	0	-0.028	-0.014	21.390	-0.223	-0.223	0.000	0.000	0.000	0.000
346	A	305	ARG	1	0.834	0.912	23.557	10.090	10.090	0.000	0.000	0.000	0.000
347	A	306	ASN	0	-0.001	-0.016	24.596	-0.429	-0.429	0.000	0.000	0.000	0.000
348	A	307	THR	0	-0.091	-0.048	25.131	0.597	0.597	0.000	0.000	0.000	0.000
349	A	308	ASP	-1	-0.841	-0.921	26.212	-10.686	-10.686	0.000	0.000	0.000	0.000
350	A	309	ARG	1	0.730	0.839	23.913	11.732	11.732	0.000	0.000	0.000	0.000
351	A	310	GLY	0	0.042	0.039	29.040	0.376	0.376	0.000	0.000	0.000	0.000
352	A	311	ASN	0	-0.080	-0.075	31.445	-0.250	-0.250	0.000	0.000	0.000	0.000
353	A	312	ASP	-1	-0.843	-0.929	30.731	-10.048	-10.048	0.000	0.000	0.000	0.000
354	A	313	ASN	0	-0.033	-0.013	25.782	0.107	0.107	0.000	0.000	0.000	0.000
355	A	314	TRP	0	0.001	-0.008	26.336	-0.372	-0.372	0.000	0.000	0.000	0.000
356	A	315	LEU	0	-0.008	0.011	26.563	0.319	0.319	0.000	0.000	0.000	0.000
357	A	316	ILE	0	-0.011	-0.006	29.905	-0.065	-0.065	0.000	0.000	0.000	0.000
358	A	317	LYS	1	0.814	0.887	31.499	9.294	9.294	0.000	0.000	0.000	0.000
359	A	318	TYR	0	0.029	0.002	33.889	0.043	0.043	0.000	0.000	0.000	0.000
360	A	319	ASP	-1	-0.851	-0.886	36.154	-8.530	-8.530	0.000	0.000	0.000	0.000
361	A	331	ASP	-1	-0.895	-0.958	45.762	-6.790	-6.790	0.000	0.000	0.000	0.000
362	A	332	TRP	0	-0.037	-0.024	41.530	-0.088	-0.088	0.000	0.000	0.000	0.000
363	A	333	VAL	0	-0.016	-0.011	38.151	-0.054	-0.054	0.000	0.000	0.000	0.000
364	A	334	VAL	0	0.018	0.007	36.252	-0.242	-0.242	0.000	0.000	0.000	0.000
365	A	335	VAL	0	-0.009	-0.006	36.282	0.257	0.257	0.000	0.000	0.000	0.000
366	A	336	LYS	1	0.873	0.949	37.303	7.382	7.382	0.000	0.000	0.000	0.000
367	A	337	GLU	-1	-0.871	-0.936	35.649	-8.352	-8.352	0.000	0.000	0.000	0.000
368	A	338	PRO	0	-0.078	-0.027	33.329	0.191	0.191	0.000	0.000	0.000	0.000
369	A	339	VAL	0	0.038	0.017	35.876	-0.123	-0.123	0.000	0.000	0.000	0.000
370	A	340	ILE	0	-0.019	-0.008	35.613	-0.029	-0.029	0.000	0.000	0.000	0.000
371	A	341	LYS	1	0.773	0.883	27.778	10.824	10.824	0.000	0.000	0.000	0.000
372	A	342	VAL	0	0.009	-0.003	28.576	0.103	0.103	0.000	0.000	0.000	0.000
373	A	343	ALA	0	-0.006	0.005	25.365	-0.271	-0.271	0.000	0.000	0.000	0.000
374	A	344	ALA	0	-0.007	-0.010	24.259	0.251	0.251	0.000	0.000	0.000	0.000
375	A	345	ILE	0	0.041	0.021	21.870	-0.720	-0.720	0.000	0.000	0.000	0.000
376	A	346	ASP	-1	-0.841	-0.914	20.796	-13.251	-13.251	0.000	0.000	0.000	0.000
377	A	347	ASN	0	0.025	0.016	19.239	0.948	0.948	0.000	0.000	0.000	0.000
378	A	348	GLY	0	-0.027	-0.006	18.183	-0.458	-0.458	0.000	0.000	0.000	0.000
379	A	349	LEU	0	-0.041	-0.021	19.162	-0.324	-0.324	0.000	0.000	0.000	0.000
380	A	350	ALA	0	0.031	0.036	20.678	0.830	0.830	0.000	0.000	0.000	0.000
381	A	351	PHE	0	-0.018	-0.004	18.653	-0.589	-0.589	0.000	0.000	0.000	0.000
382	A	352	PRO	0	0.015	0.018	20.921	-0.460	-0.460	0.000	0.000	0.000	0.000
383	A	353	LEU	0	-0.033	-0.024	20.788	-0.010	-0.010	0.000	0.000	0.000	0.000
384	A	354	LYS	1	0.771	0.859	24.220	10.514	10.514	0.000	0.000	0.000	0.000
385	A	355	HIS	0	0.033	0.003	27.917	-0.230	-0.230	0.000	0.000	0.000	0.000
386	A	356	PRO	0	-0.027	-0.020	29.209	0.148	0.148	0.000	0.000	0.000	0.000
387	A	357	ASP	-1	-0.825	-0.888	31.466	-9.405	-9.405	0.000	0.000	0.000	0.000
388	A	358	SER	0	-0.037	-0.033	34.656	0.431	0.431	0.000	0.000	0.000	0.000
389	A	359	TRP	0	0.048	0.021	34.634	-0.072	-0.072	0.000	0.000	0.000	0.000
390	A	360	ARG	1	0.948	0.968	35.218	7.294	7.294	0.000	0.000	0.000	0.000
391	A	361	ALA	0	-0.004	0.011	34.604	0.052	0.052	0.000	0.000	0.000	0.000
392	A	362	TYR	0	-0.016	-0.004	29.479	-0.247	-0.247	0.000	0.000	0.000	0.000
393	A	363	PRO	0	0.018	0.021	31.925	-0.159	-0.159	0.000	0.000	0.000	0.000
394	A	364	PHE	0	0.031	0.009	29.118	-0.235	-0.235	0.000	0.000	0.000	0.000
395	A	365	TYR	0	0.003	0.006	33.175	0.322	0.322	0.000	0.000	0.000	0.000
396	A	366	TRP	0	0.050	0.000	30.137	0.488	0.488	0.000	0.000	0.000	0.000
397	A	367	ALA	0	0.006	0.001	35.472	0.197	0.197	0.000	0.000	0.000	0.000
398	A	368	TRP	0	-0.018	-0.016	36.950	0.209	0.209	0.000	0.000	0.000	0.000
399	A	369	LEU	0	0.029	0.034	36.335	0.227	0.227	0.000	0.000	0.000	0.000
400	A	370	PRO	0	0.032	0.023	40.369	0.013	0.013	0.000	0.000	0.000	0.000
401	A	371	GLN	0	0.086	0.032	38.801	0.068	0.068	0.000	0.000	0.000	0.000
402	A	372	ALA	0	-0.015	0.003	38.167	-0.022	-0.022	0.000	0.000	0.000	0.000
403	A	373	LYS	1	0.783	0.880	39.652	7.455	7.455	0.000	0.000	0.000	0.000
404	A	374	VAL	0	-0.020	0.001	41.539	0.177	0.177	0.000	0.000	0.000	0.000
405	A	375	PRO	0	-0.022	-0.024	41.455	-0.185	-0.185	0.000	0.000	0.000	0.000
406	A	376	PHE	0	0.001	0.005	34.745	-0.086	-0.086	0.000	0.000	0.000	0.000
407	A	377	SER	0	-0.041	-0.054	37.914	0.189	0.189	0.000	0.000	0.000	0.000
408	A	378	GLN	0	-0.019	-0.036	39.182	-0.015	-0.015	0.000	0.000	0.000	0.000
409	A	379	GLU	-1	-0.764	-0.867	36.763	-8.357	-8.357	0.000	0.000	0.000	0.000
410	A	380	ILE	0	-0.017	-0.011	31.624	-0.283	-0.283	0.000	0.000	0.000	0.000
411	A	381	LYS	1	0.821	0.898	34.169	7.434	7.434	0.000	0.000	0.000	0.000
412	A	382	ASP	-1	-0.829	-0.903	35.551	-8.215	-8.215	0.000	0.000	0.000	0.000
413	A	383	LEU	0	-0.025	0.002	29.890	-0.119	-0.119	0.000	0.000	0.000	0.000
414	A	384	ILE	0	0.020	0.005	29.289	-0.414	-0.414	0.000	0.000	0.000	0.000
415	A	385	LEU	0	-0.022	-0.006	31.558	-0.161	-0.161	0.000	0.000	0.000	0.000
416	A	386	PRO	0	-0.015	-0.011	33.092	-0.021	-0.021	0.000	0.000	0.000	0.000
417	A	387	LYS	1	0.762	0.885	26.766	10.989	10.989	0.000	0.000	0.000	0.000
418	A	388	ILE	0	-0.023	-0.025	28.219	-0.159	-0.159	0.000	0.000	0.000	0.000
419	A	389	SER	0	-0.056	-0.030	30.355	0.205	0.205	0.000	0.000	0.000	0.000
420	A	390	ASP	-1	-0.780	-0.865	29.513	-10.397	-10.397	0.000	0.000	0.000	0.000
421	A	391	PRO	0	-0.027	-0.020	29.398	-0.362	-0.362	0.000	0.000	0.000	0.000
422	A	392	ASN	0	-0.066	-0.047	27.372	-0.543	-0.543	0.000	0.000	0.000	0.000
423	A	393	PHE	0	0.059	0.033	24.562	-0.619	-0.619	0.000	0.000	0.000	0.000
424	A	394	VAL	0	-0.017	-0.011	24.171	-0.598	-0.598	0.000	0.000	0.000	0.000
425	A	395	LYS	1	0.805	0.899	22.889	13.018	13.018	0.000	0.000	0.000	0.000
426	A	396	ASP	-1	-0.790	-0.904	21.298	-14.223	-14.223	0.000	0.000	0.000	0.000
427	A	397	LEU	0	-0.092	-0.034	19.440	-0.999	-0.999	0.000	0.000	0.000	0.000
428	A	398	GLU	-1	-0.845	-0.918	18.936	-14.002	-14.002	0.000	0.000	0.000	0.000
429	A	399	GLU	-1	-0.863	-0.933	18.064	-15.695	-15.695	0.000	0.000	0.000	0.000
430	A	400	ASP	-1	-0.805	-0.899	15.191	-19.482	-19.482	0.000	0.000	0.000	0.000
431	A	401	LEU	0	-0.021	-0.012	13.951	-1.789	-1.789	0.000	0.000	0.000	0.000
432	A	402	TYR	0	-0.022	0.001	14.069	-0.949	-0.949	0.000	0.000	0.000	0.000
433	A	403	GLU	-1	-0.783	-0.881	11.616	-26.594	-26.594	0.000	0.000	0.000	0.000
434	A	404	LEU	0	-0.078	-0.023	9.134	-4.164	-4.164	0.000	0.000	0.000	0.000
435	A	405	PHE	0	0.014	-0.016	9.228	-2.936	-2.936	0.000	0.000	0.000	0.000
436	A	406	LYS	1	0.780	0.877	9.828	24.841	24.841	0.000	0.000	0.000	0.000
437	A	407	LYS	1	0.875	0.932	4.558	36.235	36.330	-0.001	-0.002	-0.092	0.000
438	A	408	ASP	-1	-0.757	-0.819	5.819	-31.536	-31.536	0.000	0.000	0.000	0.000
439	A	409	PRO	0	-0.030	-0.036	6.609	2.296	2.296	0.000	0.000	0.000	0.000
440	A	410	GLY	0	-0.028	0.001	9.287	1.810	1.810	0.000	0.000	0.000	0.000
441	A	411	PHE	0	-0.039	-0.007	11.466	1.655	1.655	0.000	0.000	0.000	0.000
442	A	412	ASP	-1	-0.789	-0.881	13.188	-14.675	-14.675	0.000	0.000	0.000	0.000
443	A	413	ARG	1	0.939	0.975	16.779	16.916	16.916	0.000	0.000	0.000	0.000
444	A	414	GLY	0	-0.029	-0.016	18.680	0.545	0.545	0.000	0.000	0.000	0.000
445	A	415	GLN	0	-0.032	-0.050	19.047	0.376	0.376	0.000	0.000	0.000	0.000
446	A	416	PHE	0	0.044	0.032	16.465	0.404	0.404	0.000	0.000	0.000	0.000
447	A	417	HIS	0	-0.009	-0.020	19.154	0.278	0.278	0.000	0.000	0.000	0.000
448	A	418	LYS	1	0.842	0.908	22.481	11.633	11.633	0.000	0.000	0.000	0.000
449	A	419	GLN	0	-0.016	-0.008	17.719	-0.152	-0.152	0.000	0.000	0.000	0.000
450	A	420	ILE	0	0.000	0.013	19.496	0.374	0.374	0.000	0.000	0.000	0.000
451	A	421	ALA	0	-0.007	0.007	22.891	0.445	0.445	0.000	0.000	0.000	0.000
452	A	422	VAL	0	-0.001	-0.005	25.289	0.574	0.574	0.000	0.000	0.000	0.000
453	A	423	MET	0	-0.003	0.015	21.855	0.202	0.202	0.000	0.000	0.000	0.000
454	A	424	ARG	1	0.867	0.901	25.394	12.201	12.201	0.000	0.000	0.000	0.000
455	A	425	GLY	0	-0.010	0.004	27.776	0.389	0.389	0.000	0.000	0.000	0.000
456	A	426	GLN	0	-0.055	-0.039	28.051	0.586	0.586	0.000	0.000	0.000	0.000
457	A	427	ILE	0	0.030	0.009	25.512	0.281	0.281	0.000	0.000	0.000	0.000
458	A	428	LEU	0	-0.020	0.021	29.933	0.289	0.289	0.000	0.000	0.000	0.000
459	A	429	ASN	0	0.009	-0.014	33.246	0.338	0.338	0.000	0.000	0.000	0.000
460	A	430	LEU	0	0.016	0.001	30.391	0.263	0.263	0.000	0.000	0.000	0.000
461	A	431	THR	0	-0.009	-0.024	32.570	0.195	0.195	0.000	0.000	0.000	0.000
462	A	432	GLN	0	-0.041	-0.033	34.849	0.076	0.076	0.000	0.000	0.000	0.000
463	A	433	ALA	0	0.002	-0.010	36.722	0.221	0.221	0.000	0.000	0.000	0.000
464	A	434	LEU	0	0.024	0.006	33.468	0.207	0.207	0.000	0.000	0.000	0.000
465	A	435	LYS	1	0.886	0.950	36.854	8.652	8.652	0.000	0.000	0.000	0.000
466	A	436	ASP	-1	-0.825	-0.877	40.395	-7.216	-7.216	0.000	0.000	0.000	0.000
467	A	437	ASN	0	-0.041	-0.012	41.457	0.204	0.204	0.000	0.000	0.000	0.000
468	A	438	LYS	1	0.855	0.916	40.806	7.361	7.361	0.000	0.000	0.000	0.000
469	A	439	SER	0	0.040	0.015	40.449	-0.162	-0.162	0.000	0.000	0.000	0.000
470	A	440	PRO	0	0.031	0.009	36.167	-0.084	-0.084	0.000	0.000	0.000	0.000
471	A	441	LEU	0	-0.018	-0.007	37.463	-0.134	-0.134	0.000	0.000	0.000	0.000
472	A	442	HIS	0	0.018	0.015	40.015	-0.108	-0.108	0.000	0.000	0.000	0.000
473	A	443	LEU	0	0.007	0.018	33.324	0.009	0.009	0.000	0.000	0.000	0.000
474	A	444	VAL	0	-0.062	-0.032	34.391	-0.168	-0.168	0.000	0.000	0.000	0.000
475	A	445	GLN	0	-0.034	-0.012	36.830	0.047	0.047	0.000	0.000	0.000	0.000
476	A	446	MET	0	-0.053	0.002	37.363	0.102	0.102	0.000	0.000	0.000	0.000
477	A	447	PRO	0	-0.001	-0.005	37.589	-0.168	-0.168	0.000	0.000	0.000	0.000
478	A	448	PRO	0	0.017	0.020	33.221	-0.119	-0.119	0.000	0.000	0.000	0.000
479	A	449	VAL	0	0.009	0.019	33.359	0.117	0.117	0.000	0.000	0.000	0.000
480	A	450	ILE	0	-0.025	-0.012	29.581	-0.329	-0.329	0.000	0.000	0.000	0.000
481	A	451	VAL	0	-0.021	-0.013	29.419	0.334	0.334	0.000	0.000	0.000	0.000
482	A	452	GLU	-1	-0.800	-0.877	28.645	-11.213	-11.213	0.000	0.000	0.000	0.000
483	A	453	THR	0	0.001	-0.001	27.264	0.221	0.221	0.000	0.000	0.000	0.000
484	A	454	ALA	0	0.001	0.001	28.819	-0.239	-0.239	0.000	0.000	0.000	0.000
485	A	455	ARG	1	0.931	0.972	25.397	11.339	11.339	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:101:ARG)