FMO DATABASE

FMODB ID: K3173

Calculation Name: 5JTV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JTV

Chain ID: A

ChEMBL ID:

UniProt ID: P0CG47

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	564
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11342088.355181
FMO2-HF: Nuclear repulsion	11109347.344733
FMO2-HF: Total energy	-232741.010448
FMO2-MP2: Total energy	-233414.238623

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:209:LYS)

Summations of interaction energy for fragment #1(A:209:LYS)

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.
-322.825	-317.709	38.067	-20.659	-22.521	-0.193

Interaction energy analysis for fragmet #1(A:209:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.856 / q_NPA : 0.894

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	211	THR	0	-0.077	-0.056	2.088	1.192	5.045	1.153	-2.050	-2.955	0.004
4	A	212	GLY	0	-0.013	0.010	2.761	1.216	2.612	0.116	-0.631	-0.882	0.004
5	A	213	TYR	0	0.055	0.024	3.920	1.872	2.371	0.004	-0.081	-0.420	0.000
6	A	214	VAL	0	0.005	0.017	2.535	-15.229	-12.117	1.776	-1.526	-3.361	-0.014
7	A	215	GLY	0	0.027	0.007	3.271	8.543	8.768	0.005	0.026	-0.257	0.000
8	A	216	LEU	0	-0.067	-0.039	5.081	2.630	2.670	-0.001	0.000	-0.038	0.000
9	A	217	LYS	1	0.815	0.887	7.985	28.334	28.334	0.000	0.000	0.000	0.000
10	A	218	ASN	0	0.023	0.003	9.592	3.093	3.093	0.000	0.000	0.000	0.000
11	A	219	GLN	0	-0.075	-0.048	12.485	-0.536	-0.536	0.000	0.000	0.000	0.000
12	A	220	GLY	0	0.010	0.000	15.838	0.921	0.921	0.000	0.000	0.000	0.000
13	A	221	ALA	0	-0.005	0.017	17.525	-0.197	-0.197	0.000	0.000	0.000	0.000
14	A	222	THR	0	-0.003	0.003	14.329	0.717	0.717	0.000	0.000	0.000	0.000
15	A	223	CYS	0	0.018	0.031	13.813	-0.244	-0.244	0.000	0.000	0.000	0.000
16	A	224	TYR	0	0.040	0.029	14.738	-0.806	-0.806	0.000	0.000	0.000	0.000
17	A	225	MET	0	-0.017	0.002	15.794	0.313	0.313	0.000	0.000	0.000	0.000
18	A	226	ASN	0	0.006	-0.009	10.908	-0.269	-0.269	0.000	0.000	0.000	0.000
19	A	227	SER	0	0.032	0.010	12.518	-1.126	-1.126	0.000	0.000	0.000	0.000
20	A	228	LEU	0	0.027	0.015	13.872	-0.087	-0.087	0.000	0.000	0.000	0.000
21	A	229	LEU	0	-0.004	-0.011	13.650	0.419	0.419	0.000	0.000	0.000	0.000
22	A	230	GLN	0	0.022	0.003	7.637	1.430	1.430	0.000	0.000	0.000	0.000
23	A	231	THR	0	-0.044	-0.030	12.384	0.610	0.610	0.000	0.000	0.000	0.000
24	A	232	LEU	0	-0.017	-0.014	15.483	0.732	0.732	0.000	0.000	0.000	0.000
25	A	233	PHE	0	-0.015	0.012	9.830	0.720	0.720	0.000	0.000	0.000	0.000
26	A	234	PHE	0	-0.003	-0.005	8.430	0.240	0.240	0.000	0.000	0.000	0.000
27	A	235	THR	0	0.017	0.026	14.585	1.115	1.115	0.000	0.000	0.000	0.000
28	A	236	ASN	0	0.001	-0.007	15.565	-0.312	-0.312	0.000	0.000	0.000	0.000
29	A	237	GLN	0	-0.047	-0.020	18.513	0.377	0.377	0.000	0.000	0.000	0.000
30	A	238	LEU	0	0.019	0.001	20.480	0.511	0.511	0.000	0.000	0.000	0.000
31	A	239	ARG	1	0.842	0.924	13.327	19.573	19.573	0.000	0.000	0.000	0.000
32	A	240	LYS	1	0.795	0.890	19.253	13.417	13.417	0.000	0.000	0.000	0.000
33	A	241	ALA	0	-0.012	0.005	21.408	0.401	0.401	0.000	0.000	0.000	0.000
34	A	242	VAL	0	0.012	0.000	20.656	0.342	0.342	0.000	0.000	0.000	0.000
35	A	243	TYR	0	-0.005	-0.029	15.268	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	244	MET	0	-0.056	-0.010	22.168	0.350	0.350	0.000	0.000	0.000	0.000
37	A	245	MET	0	-0.048	-0.003	25.342	0.326	0.326	0.000	0.000	0.000	0.000
38	A	246	PRO	0	0.019	-0.002	27.259	-0.185	-0.185	0.000	0.000	0.000	0.000
39	A	247	THR	0	-0.007	-0.001	25.378	0.165	0.165	0.000	0.000	0.000	0.000
40	A	248	GLU	-1	-0.846	-0.934	27.792	-11.160	-11.160	0.000	0.000	0.000	0.000
41	A	249	GLY	0	-0.034	-0.017	30.141	0.062	0.062	0.000	0.000	0.000	0.000
42	A	250	ASP	-1	-0.834	-0.865	28.568	-10.531	-10.531	0.000	0.000	0.000	0.000
43	A	251	ASP	-1	-0.812	-0.912	29.228	-10.350	-10.350	0.000	0.000	0.000	0.000
44	A	252	SER	0	0.035	-0.002	23.621	-0.439	-0.439	0.000	0.000	0.000	0.000
45	A	253	SER	0	-0.091	-0.052	24.843	-0.392	-0.392	0.000	0.000	0.000	0.000
46	A	254	LYS	1	0.886	0.943	26.818	9.740	9.740	0.000	0.000	0.000	0.000
47	A	255	SER	0	0.006	-0.013	26.234	0.030	0.030	0.000	0.000	0.000	0.000
48	A	256	VAL	0	0.039	0.021	23.197	-0.477	-0.477	0.000	0.000	0.000	0.000
49	A	257	PRO	0	0.030	-0.001	22.756	-0.666	-0.666	0.000	0.000	0.000	0.000
50	A	258	LEU	0	0.039	0.040	22.284	-0.607	-0.607	0.000	0.000	0.000	0.000
51	A	259	ALA	0	-0.031	-0.030	20.146	-0.775	-0.775	0.000	0.000	0.000	0.000
52	A	260	LEU	0	0.003	-0.004	18.439	-1.096	-1.096	0.000	0.000	0.000	0.000
53	A	261	GLN	0	0.001	0.018	17.887	-0.953	-0.953	0.000	0.000	0.000	0.000
54	A	262	ARG	1	0.803	0.873	16.218	14.831	14.831	0.000	0.000	0.000	0.000
55	A	263	VAL	0	0.005	-0.001	12.753	-1.191	-1.191	0.000	0.000	0.000	0.000
56	A	264	PHE	0	0.017	-0.003	12.996	-1.634	-1.634	0.000	0.000	0.000	0.000
57	A	265	TYR	0	0.059	0.033	13.373	-1.119	-1.119	0.000	0.000	0.000	0.000
58	A	266	GLU	-1	-0.836	-0.905	11.314	-23.330	-23.330	0.000	0.000	0.000	0.000
59	A	267	LEU	0	-0.006	-0.003	8.145	-2.355	-2.355	0.000	0.000	0.000	0.000
60	A	268	GLN	0	-0.041	0.009	8.481	-1.386	-1.386	0.000	0.000	0.000	0.000
61	A	269	HIS	1	0.734	0.832	8.926	19.464	19.464	0.000	0.000	0.000	0.000
62	A	270	SER	0	-0.034	-0.011	8.014	0.377	0.377	0.000	0.000	0.000	0.000
63	A	271	ASP	-1	-0.868	-0.942	3.360	-38.718	-38.403	0.005	-0.076	-0.244	0.000
64	A	272	LYS	1	0.909	0.959	4.269	20.450	20.754	-0.001	-0.035	-0.269	0.000
65	A	273	PRO	0	-0.032	-0.017	3.291	4.465	4.761	0.007	-0.048	-0.255	0.000
66	A	274	VAL	0	0.048	0.038	5.590	5.145	5.145	0.000	0.000	0.000	0.000
67	A	275	GLY	0	-0.010	0.009	8.998	-0.106	-0.106	0.000	0.000	0.000	0.000
68	A	276	THR	0	0.023	-0.006	12.076	0.415	0.415	0.000	0.000	0.000	0.000
69	A	277	LYS	1	0.977	0.984	14.627	21.290	21.290	0.000	0.000	0.000	0.000
70	A	278	LYS	1	0.879	0.920	17.336	16.306	16.306	0.000	0.000	0.000	0.000
71	A	279	LEU	0	0.018	0.023	17.544	0.694	0.694	0.000	0.000	0.000	0.000
72	A	280	THR	0	0.108	0.059	18.781	0.372	0.372	0.000	0.000	0.000	0.000
73	A	281	LYS	1	0.913	0.962	21.156	12.742	12.742	0.000	0.000	0.000	0.000
74	A	282	SER	0	-0.057	-0.030	22.581	0.599	0.599	0.000	0.000	0.000	0.000
75	A	283	PHE	0	-0.044	-0.030	21.122	0.343	0.343	0.000	0.000	0.000	0.000
76	A	284	GLY	0	-0.038	-0.004	25.465	0.434	0.434	0.000	0.000	0.000	0.000
77	A	285	TRP	0	-0.028	-0.011	21.424	-0.026	-0.026	0.000	0.000	0.000	0.000
78	A	286	GLU	-1	-0.918	-0.957	25.514	-10.614	-10.614	0.000	0.000	0.000	0.000
79	A	287	THR	0	-0.045	-0.047	22.810	-0.324	-0.324	0.000	0.000	0.000	0.000
80	A	288	LEU	0	0.028	0.006	23.903	-0.464	-0.464	0.000	0.000	0.000	0.000
81	A	289	ASP	-1	-0.804	-0.899	24.593	-11.794	-11.794	0.000	0.000	0.000	0.000
82	A	290	SER	0	-0.090	-0.045	19.782	-0.692	-0.692	0.000	0.000	0.000	0.000
83	A	291	PHE	0	-0.033	-0.025	19.967	-0.969	-0.969	0.000	0.000	0.000	0.000
84	A	292	MET	0	0.007	0.024	22.245	0.306	0.306	0.000	0.000	0.000	0.000
85	A	293	GLN	0	-0.006	-0.003	21.233	-1.031	-1.031	0.000	0.000	0.000	0.000
86	A	294	HIS	0	0.014	-0.012	22.012	1.004	1.004	0.000	0.000	0.000	0.000
87	A	295	ASP	-1	-0.688	-0.810	22.515	-13.117	-13.117	0.000	0.000	0.000	0.000
88	A	296	VAL	0	-0.017	-0.021	18.414	-0.066	-0.066	0.000	0.000	0.000	0.000
89	A	297	GLN	0	-0.012	-0.028	21.535	-0.148	-0.148	0.000	0.000	0.000	0.000
90	A	298	GLU	-1	-0.911	-0.949	24.333	-11.128	-11.128	0.000	0.000	0.000	0.000
91	A	299	LEU	0	-0.026	-0.018	20.150	0.097	0.097	0.000	0.000	0.000	0.000
92	A	300	CYS	0	-0.065	-0.030	22.615	0.035	0.035	0.000	0.000	0.000	0.000
93	A	301	ARG	1	0.896	0.929	23.830	11.599	11.599	0.000	0.000	0.000	0.000
94	A	302	VAL	0	0.032	0.030	26.532	0.338	0.338	0.000	0.000	0.000	0.000
95	A	303	LEU	0	-0.037	-0.013	21.609	0.194	0.194	0.000	0.000	0.000	0.000
96	A	304	LEU	0	-0.012	-0.026	22.966	0.155	0.155	0.000	0.000	0.000	0.000
97	A	305	ASP	-1	-0.897	-0.933	26.192	-9.609	-9.609	0.000	0.000	0.000	0.000
98	A	306	ASN	0	0.009	0.015	27.229	0.113	0.113	0.000	0.000	0.000	0.000
99	A	307	VAL	0	0.001	-0.014	24.033	0.199	0.199	0.000	0.000	0.000	0.000
100	A	308	GLU	-1	-0.798	-0.874	27.504	-9.393	-9.393	0.000	0.000	0.000	0.000
101	A	309	ASN	0	-0.023	-0.031	30.030	0.465	0.465	0.000	0.000	0.000	0.000
102	A	310	LYS	1	0.900	0.942	28.271	10.875	10.875	0.000	0.000	0.000	0.000
103	A	311	MET	0	-0.045	-0.011	25.436	0.075	0.075	0.000	0.000	0.000	0.000
104	A	312	LYS	1	0.835	0.940	30.831	9.292	9.292	0.000	0.000	0.000	0.000
105	A	313	GLY	0	-0.010	0.000	34.589	0.029	0.029	0.000	0.000	0.000	0.000
106	A	314	THR	0	-0.093	-0.066	31.335	-0.105	-0.105	0.000	0.000	0.000	0.000
107	A	315	CYS	0	0.005	0.003	30.256	0.145	0.145	0.000	0.000	0.000	0.000
108	A	316	VAL	0	-0.023	-0.004	27.354	0.085	0.085	0.000	0.000	0.000	0.000
109	A	317	GLU	-1	-0.804	-0.879	30.121	-8.908	-8.908	0.000	0.000	0.000	0.000
110	A	318	GLY	0	0.001	-0.004	32.276	0.144	0.144	0.000	0.000	0.000	0.000
111	A	319	THR	0	-0.037	-0.045	26.056	-0.042	-0.042	0.000	0.000	0.000	0.000
112	A	320	ILE	0	0.022	0.005	25.793	-0.112	-0.112	0.000	0.000	0.000	0.000
113	A	321	PRO	0	-0.020	-0.021	28.084	-0.021	-0.021	0.000	0.000	0.000	0.000
114	A	322	LYS	1	0.854	0.940	28.213	10.569	10.569	0.000	0.000	0.000	0.000
115	A	323	LEU	0	-0.020	-0.013	23.923	0.006	0.006	0.000	0.000	0.000	0.000
116	A	324	PHE	0	0.016	-0.010	22.327	-0.174	-0.174	0.000	0.000	0.000	0.000
117	A	325	ARG	1	0.852	0.944	28.355	8.999	8.999	0.000	0.000	0.000	0.000
118	A	326	GLY	0	-0.006	0.004	32.118	0.034	0.034	0.000	0.000	0.000	0.000
119	A	327	LYS	1	0.874	0.916	34.467	7.951	7.951	0.000	0.000	0.000	0.000
120	A	328	MET	0	0.016	0.012	38.119	-0.104	-0.104	0.000	0.000	0.000	0.000
121	A	329	VAL	0	-0.038	-0.021	40.106	0.104	0.104	0.000	0.000	0.000	0.000
122	A	330	SER	0	0.070	0.024	43.621	-0.102	-0.102	0.000	0.000	0.000	0.000
123	A	331	TYR	0	-0.126	-0.085	45.487	0.183	0.183	0.000	0.000	0.000	0.000
124	A	332	ILE	0	0.031	0.016	48.820	-0.065	-0.065	0.000	0.000	0.000	0.000
125	A	333	GLN	0	0.029	0.005	51.385	0.110	0.110	0.000	0.000	0.000	0.000
126	A	334	CYS	0	-0.017	0.011	54.599	-0.067	-0.067	0.000	0.000	0.000	0.000
127	A	335	LYS	1	0.815	0.886	55.173	5.791	5.791	0.000	0.000	0.000	0.000
128	A	336	GLU	-1	-0.864	-0.926	58.897	-5.150	-5.150	0.000	0.000	0.000	0.000
129	A	337	VAL	0	-0.030	-0.015	61.239	0.100	0.100	0.000	0.000	0.000	0.000
130	A	338	ASP	-1	-0.963	-0.964	60.947	-5.251	-5.251	0.000	0.000	0.000	0.000
131	A	339	TYR	0	0.037	-0.003	56.187	0.025	0.025	0.000	0.000	0.000	0.000
132	A	340	ARG	1	0.911	0.970	51.287	5.940	5.940	0.000	0.000	0.000	0.000
133	A	341	SER	0	-0.023	-0.006	52.395	0.010	0.010	0.000	0.000	0.000	0.000
134	A	342	ASP	-1	-0.850	-0.921	48.844	-6.587	-6.587	0.000	0.000	0.000	0.000
135	A	343	ARG	1	0.926	0.973	45.297	6.665	6.665	0.000	0.000	0.000	0.000
136	A	344	ARG	1	0.859	0.911	43.254	6.684	6.684	0.000	0.000	0.000	0.000
137	A	345	GLU	-1	-0.914	-0.949	40.245	-7.472	-7.472	0.000	0.000	0.000	0.000
138	A	346	ASP	-1	-0.821	-0.900	36.299	-8.283	-8.283	0.000	0.000	0.000	0.000
139	A	347	TYR	0	-0.033	-0.030	31.963	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	348	TYR	0	-0.023	-0.053	29.124	0.052	0.052	0.000	0.000	0.000	0.000
141	A	349	ASP	-1	-0.825	-0.868	27.814	-11.220	-11.220	0.000	0.000	0.000	0.000
142	A	350	ILE	0	-0.014	-0.005	29.321	0.399	0.399	0.000	0.000	0.000	0.000
143	A	351	GLN	0	0.024	0.009	29.802	-0.428	-0.428	0.000	0.000	0.000	0.000
144	A	352	LEU	0	-0.036	0.003	29.446	0.322	0.322	0.000	0.000	0.000	0.000
145	A	353	SER	0	0.049	0.023	31.627	-0.257	-0.257	0.000	0.000	0.000	0.000
146	A	354	ILE	0	0.016	0.034	29.304	-0.038	-0.038	0.000	0.000	0.000	0.000
147	A	355	LYS	1	0.890	0.923	32.619	9.049	9.049	0.000	0.000	0.000	0.000
148	A	356	GLY	0	-0.014	-0.003	35.161	0.212	0.212	0.000	0.000	0.000	0.000
149	A	357	LYS	1	0.769	0.898	34.132	8.509	8.509	0.000	0.000	0.000	0.000
150	A	358	LYS	1	0.856	0.906	33.840	8.001	8.001	0.000	0.000	0.000	0.000
151	A	359	ASN	0	0.011	-0.002	30.733	-0.366	-0.366	0.000	0.000	0.000	0.000
152	A	360	ILE	0	0.038	0.025	27.530	0.232	0.232	0.000	0.000	0.000	0.000
153	A	361	PHE	0	-0.032	-0.006	31.145	0.171	0.171	0.000	0.000	0.000	0.000
154	A	362	GLU	-1	-0.775	-0.887	34.352	-8.069	-8.069	0.000	0.000	0.000	0.000
155	A	363	SER	0	-0.029	-0.030	32.848	0.191	0.191	0.000	0.000	0.000	0.000
156	A	364	PHE	0	0.024	0.001	30.713	0.044	0.044	0.000	0.000	0.000	0.000
157	A	365	VAL	0	-0.030	-0.017	35.688	0.223	0.223	0.000	0.000	0.000	0.000
158	A	366	ASP	-1	-0.874	-0.941	37.883	-7.855	-7.855	0.000	0.000	0.000	0.000
159	A	367	TYR	0	-0.014	0.004	36.196	0.070	0.070	0.000	0.000	0.000	0.000
160	A	368	VAL	0	-0.055	-0.036	38.588	0.123	0.123	0.000	0.000	0.000	0.000
161	A	369	ALA	0	-0.052	-0.003	41.090	0.221	0.221	0.000	0.000	0.000	0.000
162	A	370	VAL	0	-0.049	-0.024	43.534	-0.020	-0.020	0.000	0.000	0.000	0.000
163	A	371	GLU	-1	-0.825	-0.886	42.967	-7.289	-7.289	0.000	0.000	0.000	0.000
164	A	372	GLN	0	0.002	-0.008	47.098	0.145	0.145	0.000	0.000	0.000	0.000
165	A	373	LEU	0	-0.049	-0.012	48.324	-0.101	-0.101	0.000	0.000	0.000	0.000
166	A	374	ASP	-1	-0.810	-0.921	51.526	-5.629	-5.629	0.000	0.000	0.000	0.000
167	A	375	GLY	0	-0.007	-0.017	53.419	-0.082	-0.082	0.000	0.000	0.000	0.000
168	A	376	ASP	-1	-0.953	-0.976	52.761	-5.814	-5.814	0.000	0.000	0.000	0.000
169	A	377	ASN	0	-0.113	-0.050	49.336	-0.126	-0.126	0.000	0.000	0.000	0.000
170	A	378	LYS	1	0.819	0.899	52.083	5.360	5.360	0.000	0.000	0.000	0.000
171	A	379	TYR	0	0.014	0.000	52.122	-0.091	-0.091	0.000	0.000	0.000	0.000
172	A	380	ASP	-1	-0.866	-0.932	54.340	-5.500	-5.500	0.000	0.000	0.000	0.000
173	A	381	ALA	0	-0.039	-0.020	56.115	-0.060	-0.060	0.000	0.000	0.000	0.000
174	A	382	GLY	0	-0.001	0.009	58.243	0.058	0.058	0.000	0.000	0.000	0.000
175	A	383	GLU	-1	-1.006	-1.000	60.198	-4.896	-4.896	0.000	0.000	0.000	0.000
176	A	384	HIS	0	-0.068	-0.050	62.024	0.106	0.106	0.000	0.000	0.000	0.000
177	A	385	GLY	0	0.000	0.015	61.635	0.015	0.015	0.000	0.000	0.000	0.000
178	A	386	LEU	0	-0.018	-0.016	56.468	-0.061	-0.061	0.000	0.000	0.000	0.000
179	A	387	GLN	0	-0.027	-0.035	57.988	0.113	0.113	0.000	0.000	0.000	0.000
180	A	388	GLU	-1	-0.845	-0.895	56.540	-5.521	-5.521	0.000	0.000	0.000	0.000
181	A	389	ALA	0	-0.058	-0.029	53.700	0.059	0.059	0.000	0.000	0.000	0.000
182	A	390	GLU	-1	-0.851	-0.901	51.445	-5.966	-5.966	0.000	0.000	0.000	0.000
183	A	391	LYS	1	0.860	0.914	42.712	7.314	7.314	0.000	0.000	0.000	0.000
184	A	392	GLY	0	0.024	0.012	45.781	-0.062	-0.062	0.000	0.000	0.000	0.000
185	A	393	VAL	0	0.015	0.007	40.228	0.032	0.032	0.000	0.000	0.000	0.000
186	A	394	LYS	1	0.885	0.934	41.542	7.304	7.304	0.000	0.000	0.000	0.000
187	A	395	PHE	0	0.045	0.036	35.382	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	396	LEU	0	-0.067	-0.035	39.306	0.168	0.168	0.000	0.000	0.000	0.000
189	A	397	THR	0	-0.057	-0.031	34.731	0.056	0.056	0.000	0.000	0.000	0.000
190	A	398	LEU	0	0.045	0.037	32.108	-0.055	-0.055	0.000	0.000	0.000	0.000
191	A	399	PRO	0	0.009	0.028	29.084	0.069	0.069	0.000	0.000	0.000	0.000
192	A	400	PRO	0	-0.016	-0.006	26.935	-0.125	-0.125	0.000	0.000	0.000	0.000
193	A	401	VAL	0	0.006	0.004	22.342	-0.339	-0.339	0.000	0.000	0.000	0.000
194	A	402	LEU	0	0.005	0.000	25.199	0.286	0.286	0.000	0.000	0.000	0.000
195	A	403	HIS	0	0.015	0.006	21.489	-0.272	-0.272	0.000	0.000	0.000	0.000
196	A	404	LEU	0	-0.002	-0.004	24.957	0.508	0.508	0.000	0.000	0.000	0.000
197	A	405	GLN	0	0.023	-0.004	25.015	-0.378	-0.378	0.000	0.000	0.000	0.000
198	A	406	LEU	0	-0.036	-0.022	24.643	0.509	0.509	0.000	0.000	0.000	0.000
199	A	407	MET	0	0.020	0.021	27.648	-0.300	-0.300	0.000	0.000	0.000	0.000
200	A	408	ARG	1	0.815	0.896	25.287	12.014	12.014	0.000	0.000	0.000	0.000
201	A	409	PHE	0	0.052	-0.001	28.024	-0.154	-0.154	0.000	0.000	0.000	0.000
202	A	410	MET	0	-0.054	-0.012	31.814	0.205	0.205	0.000	0.000	0.000	0.000
203	A	411	TYR	0	-0.019	-0.034	35.556	-0.116	-0.116	0.000	0.000	0.000	0.000
204	A	412	ASP	-1	-0.802	-0.883	37.549	-7.954	-7.954	0.000	0.000	0.000	0.000
205	A	413	PRO	0	-0.007	-0.020	39.285	0.059	0.059	0.000	0.000	0.000	0.000
206	A	414	GLN	0	-0.121	-0.042	41.373	0.248	0.248	0.000	0.000	0.000	0.000
207	A	415	THR	0	-0.065	-0.071	38.547	0.036	0.036	0.000	0.000	0.000	0.000
208	A	416	ASP	-1	-0.892	-0.898	40.610	-7.459	-7.459	0.000	0.000	0.000	0.000
209	A	417	GLN	0	-0.031	-0.015	35.856	-0.316	-0.316	0.000	0.000	0.000	0.000
210	A	418	ASN	0	-0.012	-0.010	34.202	0.224	0.224	0.000	0.000	0.000	0.000
211	A	419	ILE	0	0.000	0.002	32.617	-0.193	-0.193	0.000	0.000	0.000	0.000
212	A	420	LYS	1	0.858	0.926	23.178	13.152	13.152	0.000	0.000	0.000	0.000
213	A	421	ILE	0	-0.100	-0.027	29.859	0.180	0.180	0.000	0.000	0.000	0.000
214	A	422	ASN	0	0.031	0.005	26.719	-0.656	-0.656	0.000	0.000	0.000	0.000
215	A	423	ASP	-1	-0.751	-0.850	28.533	-9.439	-9.439	0.000	0.000	0.000	0.000
216	A	424	ARG	1	0.851	0.920	28.007	10.205	10.205	0.000	0.000	0.000	0.000
217	A	425	PHE	0	-0.017	-0.010	27.223	0.312	0.312	0.000	0.000	0.000	0.000
218	A	426	GLU	-1	-0.850	-0.897	26.709	-10.596	-10.596	0.000	0.000	0.000	0.000
219	A	427	PHE	0	0.012	-0.014	20.767	0.347	0.347	0.000	0.000	0.000	0.000
220	A	428	PRO	0	0.022	0.016	25.258	-0.331	-0.331	0.000	0.000	0.000	0.000
221	A	429	GLU	-1	-0.788	-0.855	21.101	-13.636	-13.636	0.000	0.000	0.000	0.000
222	A	430	GLN	0	-0.038	-0.029	24.283	-0.399	-0.399	0.000	0.000	0.000	0.000
223	A	431	LEU	0	-0.018	-0.008	27.000	0.258	0.258	0.000	0.000	0.000	0.000
224	A	432	PRO	0	0.029	0.024	29.205	0.014	0.014	0.000	0.000	0.000	0.000
225	A	433	LEU	0	0.035	-0.003	30.343	0.070	0.070	0.000	0.000	0.000	0.000
226	A	434	ASP	-1	-0.811	-0.923	34.377	-8.120	-8.120	0.000	0.000	0.000	0.000
227	A	435	GLU	-1	-0.940	-0.966	37.589	-7.851	-7.851	0.000	0.000	0.000	0.000
228	A	436	PHE	0	0.003	0.000	35.052	0.197	0.197	0.000	0.000	0.000	0.000
229	A	437	LEU	0	0.005	0.013	36.795	0.029	0.029	0.000	0.000	0.000	0.000
230	A	438	GLN	0	-0.005	0.030	39.874	0.195	0.195	0.000	0.000	0.000	0.000
231	A	439	LYS	1	0.833	0.908	42.466	7.430	7.430	0.000	0.000	0.000	0.000
232	A	440	THR	0	0.039	0.032	40.782	-0.091	-0.091	0.000	0.000	0.000	0.000
233	A	441	ASP	-1	-0.849	-0.951	39.101	-7.364	-7.364	0.000	0.000	0.000	0.000
234	A	442	PRO	0	-0.019	-0.005	39.520	-0.136	-0.136	0.000	0.000	0.000	0.000
235	A	443	LYS	1	0.899	0.949	39.576	7.064	7.064	0.000	0.000	0.000	0.000
236	A	444	ASP	-1	-0.796	-0.852	33.709	-9.222	-9.222	0.000	0.000	0.000	0.000
237	A	445	PRO	0	0.051	0.032	34.685	0.036	0.036	0.000	0.000	0.000	0.000
238	A	446	ALA	0	-0.044	-0.017	32.966	-0.275	-0.275	0.000	0.000	0.000	0.000
239	A	447	ASN	0	-0.023	-0.017	30.220	0.078	0.078	0.000	0.000	0.000	0.000
240	A	448	TYR	0	-0.057	-0.037	26.499	-0.026	-0.026	0.000	0.000	0.000	0.000
241	A	449	ILE	0	0.013	0.009	21.291	0.066	0.066	0.000	0.000	0.000	0.000
242	A	450	LEU	0	-0.014	0.002	19.727	-0.233	-0.233	0.000	0.000	0.000	0.000
243	A	451	HIS	0	-0.046	-0.033	15.968	-0.563	-0.563	0.000	0.000	0.000	0.000
244	A	452	ALA	0	0.014	-0.011	16.078	-1.193	-1.193	0.000	0.000	0.000	0.000
245	A	453	VAL	0	-0.001	0.010	16.132	1.081	1.081	0.000	0.000	0.000	0.000
246	A	454	LEU	0	-0.007	-0.011	15.937	-1.375	-1.375	0.000	0.000	0.000	0.000
247	A	455	VAL	0	0.005	0.002	15.958	1.172	1.172	0.000	0.000	0.000	0.000
248	A	456	HIS	0	0.057	0.047	17.209	-0.784	-0.784	0.000	0.000	0.000	0.000
249	A	457	SER	0	0.002	-0.028	18.328	0.244	0.244	0.000	0.000	0.000	0.000
250	A	458	GLY	0	-0.016	-0.031	20.200	-0.233	-0.233	0.000	0.000	0.000	0.000
251	A	459	ASP	-1	-0.874	-0.939	23.299	-10.648	-10.648	0.000	0.000	0.000	0.000
252	A	460	ASN	0	-0.056	-0.043	25.791	-0.317	-0.317	0.000	0.000	0.000	0.000
253	A	461	HIS	0	0.000	0.016	27.304	-0.085	-0.085	0.000	0.000	0.000	0.000
254	A	462	GLY	0	0.015	-0.005	24.191	0.079	0.079	0.000	0.000	0.000	0.000
255	A	463	GLY	0	-0.039	-0.018	21.661	0.284	0.284	0.000	0.000	0.000	0.000
256	A	464	HIS	0	-0.032	-0.011	12.558	1.158	1.158	0.000	0.000	0.000	0.000
257	A	465	TYR	0	0.014	0.002	16.070	0.598	0.598	0.000	0.000	0.000	0.000
258	A	466	VAL	0	-0.020	-0.007	11.059	-1.717	-1.717	0.000	0.000	0.000	0.000
259	A	467	VAL	0	-0.004	0.017	11.342	1.611	1.611	0.000	0.000	0.000	0.000
260	A	468	TYR	0	0.017	0.012	11.014	-2.991	-2.991	0.000	0.000	0.000	0.000
261	A	469	LEU	0	0.044	0.007	11.299	1.148	1.148	0.000	0.000	0.000	0.000
262	A	470	ASN	0	0.013	0.016	11.916	-1.523	-1.523	0.000	0.000	0.000	0.000
263	A	471	PRO	0	-0.008	0.001	9.879	1.320	1.320	0.000	0.000	0.000	0.000
264	A	472	LYS	1	0.830	0.913	9.803	23.369	23.369	0.000	0.000	0.000	0.000
265	A	473	GLY	0	0.039	0.028	14.465	0.890	0.890	0.000	0.000	0.000	0.000
266	A	474	ASP	-1	-0.851	-0.926	14.582	-17.290	-17.290	0.000	0.000	0.000	0.000
267	A	475	GLY	0	0.016	0.009	16.463	0.701	0.701	0.000	0.000	0.000	0.000
268	A	476	LYS	1	0.800	0.894	12.392	15.588	15.588	0.000	0.000	0.000	0.000
269	A	477	TRP	0	0.076	0.036	12.186	-1.297	-1.297	0.000	0.000	0.000	0.000
270	A	478	CYS	0	-0.066	-0.044	7.025	-1.115	-1.115	0.000	0.000	0.000	0.000
271	A	479	LYS	1	0.908	0.956	8.141	27.956	27.956	0.000	0.000	0.000	0.000
272	A	480	PHE	0	-0.036	-0.033	6.521	-5.868	-5.868	0.000	0.000	0.000	0.000
273	A	481	ASP	-1	-0.776	-0.892	6.778	-23.059	-23.059	0.000	0.000	0.000	0.000
274	A	482	ASP	-1	-0.752	-0.864	7.687	-29.051	-29.051	0.000	0.000	0.000	0.000
275	A	483	ASP	-1	-0.814	-0.874	5.573	-42.526	-42.526	0.000	0.000	0.000	0.000
276	A	484	VAL	0	-0.023	-0.011	2.876	-17.769	-16.525	0.093	-0.542	-0.795	-0.004
277	A	485	VAL	0	-0.024	0.001	1.835	10.348	10.625	3.079	-1.111	-2.245	-0.003
278	A	486	SER	0	0.010	-0.005	2.473	-12.732	-10.795	1.444	-1.371	-2.010	-0.023
279	A	487	ARG	1	0.922	0.955	5.234	30.724	30.782	-0.001	-0.003	-0.053	0.000
280	A	488	CYS	0	-0.041	0.006	7.950	-0.688	-0.688	0.000	0.000	0.000	0.000
281	A	489	THR	0	-0.077	-0.057	11.509	0.832	0.832	0.000	0.000	0.000	0.000
282	A	490	LYS	1	0.861	0.901	15.043	13.271	13.271	0.000	0.000	0.000	0.000
283	A	491	GLU	-1	-0.868	-0.954	17.401	-14.390	-14.390	0.000	0.000	0.000	0.000
284	A	492	GLU	-1	-0.837	-0.894	14.458	-19.905	-19.905	0.000	0.000	0.000	0.000
285	A	493	ALA	0	-0.032	-0.014	14.904	-0.332	-0.332	0.000	0.000	0.000	0.000
286	A	494	ILE	0	0.004	0.007	16.461	0.217	0.217	0.000	0.000	0.000	0.000
287	A	495	GLU	-1	-0.820	-0.901	20.253	-12.309	-12.309	0.000	0.000	0.000	0.000
288	A	496	HIS	0	-0.083	-0.041	18.730	-0.013	-0.013	0.000	0.000	0.000	0.000
289	A	497	ASN	0	-0.069	-0.030	16.732	-0.219	-0.219	0.000	0.000	0.000	0.000
290	A	498	TYR	0	-0.011	-0.022	20.912	0.365	0.365	0.000	0.000	0.000	0.000
291	A	499	GLY	0	0.011	0.013	24.313	0.275	0.275	0.000	0.000	0.000	0.000
292	A	500	GLY	0	0.110	0.020	24.864	0.376	0.376	0.000	0.000	0.000	0.000
293	A	501	HIS	0	-0.136	-0.049	24.046	0.101	0.101	0.000	0.000	0.000	0.000
294	A	502	ASP	-1	-0.865	-0.933	27.734	-10.386	-10.386	0.000	0.000	0.000	0.000
295	A	503	ASP	-1	-0.863	-0.917	29.073	-10.546	-10.546	0.000	0.000	0.000	0.000
296	A	504	ASP	-1	-0.943	-0.988	28.138	-10.771	-10.771	0.000	0.000	0.000	0.000
297	A	505	LEU	0	-0.063	-0.020	27.689	-0.382	-0.382	0.000	0.000	0.000	0.000
298	A	506	SER	0	0.058	0.024	23.566	-0.214	-0.214	0.000	0.000	0.000	0.000
299	A	507	VAL	0	0.044	-0.001	19.118	0.188	0.188	0.000	0.000	0.000	0.000
300	A	508	ARG	1	0.822	0.891	21.626	11.887	11.887	0.000	0.000	0.000	0.000
301	A	509	HIS	0	-0.014	0.011	22.525	0.073	0.073	0.000	0.000	0.000	0.000
302	A	510	CYS	0	-0.044	-0.006	24.272	0.097	0.097	0.000	0.000	0.000	0.000
303	A	511	THR	0	-0.023	0.007	18.329	-0.632	-0.632	0.000	0.000	0.000	0.000
304	A	512	ASN	0	-0.042	-0.030	21.082	0.205	0.205	0.000	0.000	0.000	0.000
305	A	513	ALA	0	0.013	0.019	20.169	-0.470	-0.470	0.000	0.000	0.000	0.000
306	A	514	TYR	0	-0.073	-0.057	20.774	0.614	0.614	0.000	0.000	0.000	0.000
307	A	515	MET	0	-0.003	-0.006	20.800	0.415	0.415	0.000	0.000	0.000	0.000
308	A	516	LEU	0	-0.012	0.013	20.375	-0.764	-0.764	0.000	0.000	0.000	0.000
309	A	517	VAL	0	0.011	0.005	19.653	0.471	0.471	0.000	0.000	0.000	0.000
310	A	518	TYR	0	0.002	-0.013	21.028	-0.420	-0.420	0.000	0.000	0.000	0.000
311	A	519	ILE	0	-0.005	-0.005	20.195	0.116	0.116	0.000	0.000	0.000	0.000
312	A	520	ARG	1	0.831	0.920	24.208	9.436	9.436	0.000	0.000	0.000	0.000
313	A	521	GLU	-1	-0.850	-0.933	26.378	-10.277	-10.277	0.000	0.000	0.000	0.000
314	A	522	SER	0	-0.058	-0.062	27.170	-0.205	-0.205	0.000	0.000	0.000	0.000
315	A	523	LYS	1	0.858	0.914	27.077	9.836	9.836	0.000	0.000	0.000	0.000
316	A	524	LEU	0	0.067	0.036	21.016	-0.345	-0.345	0.000	0.000	0.000	0.000
317	A	525	SER	0	-0.021	-0.008	22.011	-0.359	-0.359	0.000	0.000	0.000	0.000
318	A	526	GLU	-1	-0.857	-0.915	22.871	-10.799	-10.799	0.000	0.000	0.000	0.000
319	A	527	VAL	0	0.044	0.018	20.965	-0.260	-0.260	0.000	0.000	0.000	0.000
320	A	528	LEU	0	0.013	0.010	17.200	-0.492	-0.492	0.000	0.000	0.000	0.000
321	A	529	GLN	0	-0.051	-0.012	18.582	-0.226	-0.226	0.000	0.000	0.000	0.000
322	A	530	ALA	0	0.002	-0.009	16.750	-0.554	-0.554	0.000	0.000	0.000	0.000
323	A	531	VAL	0	-0.009	-0.013	15.580	0.685	0.685	0.000	0.000	0.000	0.000
324	A	532	THR	0	-0.032	-0.003	15.031	-0.889	-0.889	0.000	0.000	0.000	0.000
325	A	533	ASP	-1	-0.772	-0.888	14.929	-17.278	-17.278	0.000	0.000	0.000	0.000
326	A	534	HIS	0	-0.038	-0.020	17.573	0.206	0.206	0.000	0.000	0.000	0.000
327	A	535	ASP	-1	-0.803	-0.891	19.334	-12.894	-12.894	0.000	0.000	0.000	0.000
328	A	536	ILE	0	-0.060	-0.021	16.155	-0.089	-0.089	0.000	0.000	0.000	0.000
329	A	537	PRO	0	0.002	0.007	20.649	0.228	0.228	0.000	0.000	0.000	0.000
330	A	538	GLN	0	-0.003	-0.012	22.471	-0.243	-0.243	0.000	0.000	0.000	0.000
331	A	539	GLN	0	0.000	-0.023	23.574	-0.314	-0.314	0.000	0.000	0.000	0.000
332	A	540	LEU	0	0.011	0.017	19.571	-0.187	-0.187	0.000	0.000	0.000	0.000
333	A	541	VAL	0	0.036	0.009	17.994	-0.611	-0.611	0.000	0.000	0.000	0.000
334	A	542	GLU	-1	-0.878	-0.942	20.029	-11.855	-11.855	0.000	0.000	0.000	0.000
335	A	543	ARG	1	0.867	0.949	22.690	11.887	11.887	0.000	0.000	0.000	0.000
336	A	544	LEU	0	-0.005	-0.018	17.885	-0.164	-0.164	0.000	0.000	0.000	0.000
337	A	545	GLN	0	-0.016	-0.005	17.660	-0.530	-0.530	0.000	0.000	0.000	0.000
338	A	546	GLU	-1	-0.832	-0.898	19.764	-12.794	-12.794	0.000	0.000	0.000	0.000
339	A	547	GLU	-1	-0.829	-0.857	20.734	-14.472	-14.472	0.000	0.000	0.000	0.000
340	A	548	LYS	1	0.850	0.903	13.874	21.177	21.177	0.000	0.000	0.000	0.000
341	A	549	ARG	1	0.807	0.881	19.724	13.736	13.736	0.000	0.000	0.000	0.000
342	A	550	ILE	0	-0.065	-0.025	22.892	0.438	0.438	0.000	0.000	0.000	0.000
343	A	551	GLU	-1	-0.901	-0.959	19.236	-15.920	-15.920	0.000	0.000	0.000	0.000
344	A	552	ALA	0	-0.078	-0.027	22.708	-0.243	-0.243	0.000	0.000	0.000	0.000
345	A	553	GLN	0	-0.043	-0.023	23.796	0.700	0.700	0.000	0.000	0.000	0.000
346	A	554	LYS	1	0.980	0.999	20.561	15.175	15.175	0.000	0.000	0.000	0.000
347	A	885	ILE	0	-0.019	-0.007	22.666	-0.004	-0.004	0.000	0.000	0.000	0.000
348	A	886	THR	0	-0.073	-0.077	24.843	0.363	0.363	0.000	0.000	0.000	0.000
349	A	887	ASP	-1	-0.873	-0.913	22.814	-13.080	-13.080	0.000	0.000	0.000	0.000
350	A	888	PHE	0	-0.038	-0.014	17.558	-0.689	-0.689	0.000	0.000	0.000	0.000
351	A	889	GLU	-1	-0.797	-0.921	13.704	-22.310	-22.310	0.000	0.000	0.000	0.000
352	A	890	ASN	0	-0.091	-0.015	12.271	0.878	0.878	0.000	0.000	0.000	0.000
353	A	891	ARG	1	0.881	0.931	12.639	16.295	16.295	0.000	0.000	0.000	0.000
354	A	892	ARG	1	0.951	0.988	9.648	27.916	27.916	0.000	0.000	0.000	0.000
355	A	893	SER	0	0.029	0.017	14.166	0.799	0.799	0.000	0.000	0.000	0.000
356	A	894	PHE	0	-0.047	-0.035	13.648	-0.976	-0.976	0.000	0.000	0.000	0.000
357	A	895	LYS	1	0.846	0.919	16.941	14.228	14.228	0.000	0.000	0.000	0.000
358	A	896	CYS	0	-0.077	-0.025	19.372	-0.625	-0.625	0.000	0.000	0.000	0.000
359	A	897	ILE	0	0.020	0.013	21.367	0.573	0.573	0.000	0.000	0.000	0.000
360	A	898	TRP	0	0.035	0.002	24.018	-0.651	-0.651	0.000	0.000	0.000	0.000
361	A	899	LEU	0	-0.046	-0.026	26.180	0.415	0.415	0.000	0.000	0.000	0.000
362	A	900	ASN	0	0.008	-0.001	28.799	0.002	0.002	0.000	0.000	0.000	0.000
363	A	901	SER	0	0.067	0.021	31.548	0.059	0.059	0.000	0.000	0.000	0.000
364	A	902	GLN	0	-0.030	-0.017	34.143	-0.002	-0.002	0.000	0.000	0.000	0.000
365	A	903	PHE	0	0.008	0.000	32.177	0.109	0.109	0.000	0.000	0.000	0.000
366	A	904	ARG	1	0.877	0.935	33.707	8.562	8.562	0.000	0.000	0.000	0.000
367	A	905	GLU	-1	-0.866	-0.944	28.786	-11.475	-11.475	0.000	0.000	0.000	0.000
368	A	906	GLU	-1	-0.874	-0.919	29.189	-9.882	-9.882	0.000	0.000	0.000	0.000
369	A	907	GLU	-1	-0.882	-0.928	25.499	-13.265	-13.265	0.000	0.000	0.000	0.000
370	A	908	ILE	0	0.038	0.024	23.249	0.299	0.299	0.000	0.000	0.000	0.000
371	A	909	THR	0	-0.088	-0.061	20.370	-0.500	-0.500	0.000	0.000	0.000	0.000
372	A	910	LEU	0	0.030	0.035	19.073	0.445	0.445	0.000	0.000	0.000	0.000
373	A	911	TYR	0	0.029	0.008	17.589	-0.742	-0.742	0.000	0.000	0.000	0.000
374	A	912	PRO	0	0.025	0.038	13.837	0.343	0.343	0.000	0.000	0.000	0.000
375	A	913	ASP	-1	-0.811	-0.943	11.397	-28.017	-28.017	0.000	0.000	0.000	0.000
376	A	914	LYS	1	0.821	0.912	6.414	37.619	37.619	0.000	0.000	0.000	0.000
377	A	915	HIS	0	-0.050	-0.043	5.826	-1.488	-1.488	0.000	0.000	0.000	0.000
378	A	916	GLY	0	0.023	0.016	8.024	0.142	0.142	0.000	0.000	0.000	0.000
379	A	917	CYS	0	-0.133	-0.075	9.282	-2.508	-2.508	0.000	0.000	0.000	0.000
380	A	918	VAL	0	0.060	0.021	11.280	1.591	1.591	0.000	0.000	0.000	0.000
381	A	919	ARG	1	0.856	0.914	13.943	19.779	19.779	0.000	0.000	0.000	0.000
382	A	920	ASP	-1	-0.831	-0.901	13.569	-20.829	-20.829	0.000	0.000	0.000	0.000
383	A	921	LEU	0	-0.018	0.004	15.047	0.913	0.913	0.000	0.000	0.000	0.000
384	A	922	LEU	0	-0.005	-0.014	16.820	1.008	1.008	0.000	0.000	0.000	0.000
385	A	923	GLU	-1	-0.841	-0.923	19.434	-12.598	-12.598	0.000	0.000	0.000	0.000
386	A	924	GLU	-1	-0.937	-0.981	18.316	-14.963	-14.963	0.000	0.000	0.000	0.000
387	A	925	CYS	0	-0.041	-0.013	20.815	0.605	0.605	0.000	0.000	0.000	0.000
388	A	926	LYS	1	0.853	0.937	22.906	12.942	12.942	0.000	0.000	0.000	0.000
389	A	927	LYS	1	0.888	0.938	24.896	12.808	12.808	0.000	0.000	0.000	0.000
390	A	928	ALA	0	-0.004	0.002	25.003	0.120	0.120	0.000	0.000	0.000	0.000
391	A	929	VAL	0	-0.030	-0.007	26.704	0.178	0.178	0.000	0.000	0.000	0.000
392	A	930	GLU	-1	-0.959	-0.974	29.262	-8.932	-8.932	0.000	0.000	0.000	0.000
393	A	931	LEU	0	-0.036	-0.030	29.573	-0.243	-0.243	0.000	0.000	0.000	0.000
394	A	932	GLY	0	0.053	0.044	31.740	-0.014	-0.014	0.000	0.000	0.000	0.000
395	A	933	GLU	-1	-0.936	-0.950	34.813	-7.890	-7.890	0.000	0.000	0.000	0.000
396	A	934	LYS	1	0.846	0.888	36.365	7.930	7.930	0.000	0.000	0.000	0.000
397	A	935	ALA	0	0.001	0.009	33.304	0.143	0.143	0.000	0.000	0.000	0.000
398	A	936	SER	0	-0.011	-0.028	29.518	0.095	0.095	0.000	0.000	0.000	0.000
399	A	937	GLY	0	-0.015	0.007	29.601	-0.118	-0.118	0.000	0.000	0.000	0.000
400	A	938	LYS	1	0.918	0.956	24.820	11.070	11.070	0.000	0.000	0.000	0.000
401	A	939	LEU	0	0.021	0.013	22.997	0.295	0.295	0.000	0.000	0.000	0.000
402	A	940	ARG	1	0.822	0.895	20.974	11.523	11.523	0.000	0.000	0.000	0.000
403	A	941	LEU	0	0.038	0.023	15.637	0.286	0.286	0.000	0.000	0.000	0.000
404	A	942	LEU	0	-0.032	-0.016	18.978	-0.280	-0.280	0.000	0.000	0.000	0.000
405	A	943	GLU	-1	-0.760	-0.851	15.097	-20.300	-20.300	0.000	0.000	0.000	0.000
406	A	944	ILE	0	-0.032	-0.019	19.178	0.681	0.681	0.000	0.000	0.000	0.000
407	A	945	VAL	0	0.029	0.009	20.686	-0.378	-0.378	0.000	0.000	0.000	0.000
408	A	946	SER	0	-0.012	-0.016	22.657	0.296	0.296	0.000	0.000	0.000	0.000
409	A	947	TYR	0	-0.004	0.002	26.154	0.447	0.447	0.000	0.000	0.000	0.000
410	A	948	LYS	1	0.954	0.993	25.989	11.677	11.677	0.000	0.000	0.000	0.000
411	A	949	ILE	0	0.016	0.015	22.596	-0.483	-0.483	0.000	0.000	0.000	0.000
412	A	950	ILE	0	-0.069	-0.034	18.621	0.505	0.505	0.000	0.000	0.000	0.000
413	A	951	GLY	0	0.012	0.006	18.612	-0.598	-0.598	0.000	0.000	0.000	0.000
414	A	952	VAL	0	-0.029	-0.017	18.888	-0.019	-0.019	0.000	0.000	0.000	0.000
415	A	953	HIS	0	-0.022	-0.015	12.723	-0.662	-0.662	0.000	0.000	0.000	0.000
416	A	954	GLN	0	0.011	-0.003	13.285	1.262	1.262	0.000	0.000	0.000	0.000
417	A	955	GLU	-1	-0.861	-0.943	13.940	-16.895	-16.895	0.000	0.000	0.000	0.000
418	A	956	ASP	-1	-0.867	-0.936	11.175	-20.446	-20.446	0.000	0.000	0.000	0.000
419	A	957	GLU	-1	-0.939	-0.956	7.628	-34.709	-34.709	0.000	0.000	0.000	0.000
420	A	958	LEU	0	0.016	0.001	4.616	1.318	1.426	-0.001	-0.002	-0.105	0.000
421	A	959	LEU	0	0.003	-0.014	8.236	-0.034	-0.034	0.000	0.000	0.000	0.000
422	A	960	GLU	-1	-0.868	-0.912	1.710	-152.907	-161.681	30.387	-13.169	-8.444	-0.157
423	A	961	CYS	0	-0.088	-0.033	4.792	-4.572	-4.346	0.002	-0.040	-0.188	0.000
424	A	962	LEU	0	0.027	0.037	6.925	4.401	4.401	0.000	0.000	0.000	0.000
425	A	963	SER	0	-0.017	-0.018	9.898	-1.157	-1.157	0.000	0.000	0.000	0.000
426	A	964	PRO	0	0.030	0.005	10.027	1.594	1.594	0.000	0.000	0.000	0.000
427	A	965	ALA	0	-0.036	-0.009	12.944	1.392	1.392	0.000	0.000	0.000	0.000
428	A	966	THR	0	0.067	0.015	15.685	0.216	0.216	0.000	0.000	0.000	0.000
429	A	967	SER	0	-0.073	-0.031	19.237	0.300	0.300	0.000	0.000	0.000	0.000
430	A	968	ARG	1	0.846	0.917	15.826	18.319	18.319	0.000	0.000	0.000	0.000
431	A	969	THR	0	0.025	0.014	18.786	0.174	0.174	0.000	0.000	0.000	0.000
432	A	970	PHE	0	0.000	-0.003	14.221	0.333	0.333	0.000	0.000	0.000	0.000
433	A	971	ARG	1	0.762	0.873	19.727	12.244	12.244	0.000	0.000	0.000	0.000
434	A	972	ILE	0	0.022	0.017	19.512	-0.362	-0.362	0.000	0.000	0.000	0.000
435	A	973	GLU	-1	-0.764	-0.868	22.833	-11.242	-11.242	0.000	0.000	0.000	0.000
436	A	974	GLU	-1	-0.809	-0.921	25.415	-10.913	-10.913	0.000	0.000	0.000	0.000
437	A	975	ILE	0	-0.060	-0.014	23.748	0.238	0.238	0.000	0.000	0.000	0.000
438	A	976	PRO	0	0.044	0.034	27.900	0.268	0.268	0.000	0.000	0.000	0.000
439	A	977	LEU	0	0.069	0.013	30.896	-0.109	-0.109	0.000	0.000	0.000	0.000
440	A	978	ASP	-1	-0.852	-0.913	32.941	-9.137	-9.137	0.000	0.000	0.000	0.000
441	A	979	GLN	0	-0.015	-0.022	28.427	-0.421	-0.421	0.000	0.000	0.000	0.000
442	A	980	VAL	0	-0.050	-0.005	27.779	-0.430	-0.430	0.000	0.000	0.000	0.000
443	A	981	ASP	-1	-0.947	-0.970	27.422	-10.820	-10.820	0.000	0.000	0.000	0.000
444	A	982	ILE	0	-0.055	-0.016	27.934	0.279	0.279	0.000	0.000	0.000	0.000
445	A	983	ASP	-1	-0.823	-0.922	29.942	-8.957	-8.957	0.000	0.000	0.000	0.000
446	A	984	LYS	1	0.813	0.895	26.141	10.493	10.493	0.000	0.000	0.000	0.000
447	A	985	GLU	-1	-0.967	-0.964	30.076	-8.173	-8.173	0.000	0.000	0.000	0.000
448	A	986	ASN	0	0.000	-0.015	32.744	-0.051	-0.051	0.000	0.000	0.000	0.000
449	A	987	GLU	-1	-0.808	-0.912	32.434	-8.616	-8.616	0.000	0.000	0.000	0.000
450	A	988	MET	0	-0.008	0.003	28.302	-0.253	-0.253	0.000	0.000	0.000	0.000
451	A	989	LEU	0	-0.033	-0.006	25.567	0.232	0.232	0.000	0.000	0.000	0.000
452	A	990	VAL	0	-0.005	0.005	27.018	-0.363	-0.363	0.000	0.000	0.000	0.000
453	A	991	THR	0	-0.018	-0.009	24.898	-0.052	-0.052	0.000	0.000	0.000	0.000
454	A	992	VAL	0	0.013	0.007	28.151	0.286	0.286	0.000	0.000	0.000	0.000
455	A	993	ALA	0	0.011	0.000	29.782	-0.305	-0.305	0.000	0.000	0.000	0.000
456	A	994	HIS	0	0.054	0.043	31.877	0.554	0.554	0.000	0.000	0.000	0.000
457	A	995	PHE	0	0.010	0.012	33.847	-0.270	-0.270	0.000	0.000	0.000	0.000
458	A	996	HIS	1	0.823	0.908	36.075	7.988	7.988	0.000	0.000	0.000	0.000
459	A	997	LYS	1	0.772	0.878	39.354	7.501	7.501	0.000	0.000	0.000	0.000
460	A	998	GLU	-1	-0.814	-0.875	36.044	-8.546	-8.546	0.000	0.000	0.000	0.000
461	A	999	VAL	0	0.035	0.008	32.993	-0.079	-0.079	0.000	0.000	0.000	0.000
462	A	1000	PHE	0	-0.027	-0.032	29.901	-0.349	-0.349	0.000	0.000	0.000	0.000
463	A	1001	GLY	0	-0.028	0.007	32.393	-0.190	-0.190	0.000	0.000	0.000	0.000
464	A	1002	THR	0	-0.022	-0.033	29.747	0.315	0.315	0.000	0.000	0.000	0.000
465	A	1003	PHE	0	-0.079	-0.049	32.596	0.000	0.000	0.000	0.000	0.000	0.000
466	A	1004	GLY	0	-0.025	-0.010	32.970	0.000	0.000	0.000	0.000	0.000	0.000
467	A	1005	ILE	0	0.025	0.020	30.486	-0.271	-0.271	0.000	0.000	0.000	0.000
468	A	1006	PRO	0	-0.017	0.000	27.210	0.286	0.286	0.000	0.000	0.000	0.000
469	A	1007	PHE	0	0.051	0.017	28.862	-0.150	-0.150	0.000	0.000	0.000	0.000
470	A	1008	LEU	0	0.014	0.010	24.133	0.011	0.011	0.000	0.000	0.000	0.000
471	A	1009	LEU	0	-0.004	0.001	28.757	0.237	0.237	0.000	0.000	0.000	0.000
472	A	1010	ARG	1	0.813	0.892	31.161	8.469	8.469	0.000	0.000	0.000	0.000
473	A	1011	ILE	0	-0.053	-0.018	32.465	0.300	0.300	0.000	0.000	0.000	0.000
474	A	1012	HIS	0	0.046	0.024	34.199	-0.203	-0.203	0.000	0.000	0.000	0.000
475	A	1013	GLN	0	0.100	0.052	36.001	0.010	0.010	0.000	0.000	0.000	0.000
476	A	1014	GLY	0	-0.040	-0.012	37.989	0.151	0.151	0.000	0.000	0.000	0.000
477	A	1015	GLU	-1	-0.820	-0.873	39.011	-7.676	-7.676	0.000	0.000	0.000	0.000
478	A	1016	HIS	0	0.055	0.020	41.951	0.025	0.025	0.000	0.000	0.000	0.000
479	A	1017	PHE	0	0.058	0.030	38.849	-0.076	-0.076	0.000	0.000	0.000	0.000
480	A	1018	ARG	1	0.923	0.962	42.860	6.651	6.651	0.000	0.000	0.000	0.000
481	A	1019	GLU	-1	-0.843	-0.931	42.492	-6.753	-6.753	0.000	0.000	0.000	0.000
482	A	1020	VAL	0	-0.010	0.008	37.516	-0.144	-0.144	0.000	0.000	0.000	0.000
483	A	1021	MET	0	-0.023	0.000	39.843	-0.122	-0.122	0.000	0.000	0.000	0.000
484	A	1022	LYS	1	0.845	0.922	42.060	6.719	6.719	0.000	0.000	0.000	0.000
485	A	1023	ARG	1	0.761	0.853	36.597	8.089	8.089	0.000	0.000	0.000	0.000
486	A	1024	ILE	0	0.015	-0.002	36.704	-0.128	-0.128	0.000	0.000	0.000	0.000
487	A	1025	GLN	0	0.000	0.003	38.808	-0.037	-0.037	0.000	0.000	0.000	0.000
488	A	1026	SER	0	-0.065	-0.034	40.963	0.040	0.040	0.000	0.000	0.000	0.000
489	A	1027	LEU	0	-0.011	0.004	33.540	-0.089	-0.089	0.000	0.000	0.000	0.000
490	A	1028	LEU	0	-0.081	-0.033	36.493	-0.173	-0.173	0.000	0.000	0.000	0.000
491	A	1029	ASP	-1	-0.933	-0.954	39.288	-7.475	-7.475	0.000	0.000	0.000	0.000
492	A	1030	ILE	0	-0.057	-0.018	41.651	-0.002	-0.002	0.000	0.000	0.000	0.000
493	A	1031	GLN	0	0.004	0.001	44.349	0.241	0.241	0.000	0.000	0.000	0.000
494	A	1032	GLU	-1	-0.796	-0.925	47.377	-6.612	-6.612	0.000	0.000	0.000	0.000
495	A	1033	LYS	1	0.865	0.935	49.348	6.238	6.238	0.000	0.000	0.000	0.000
496	A	1034	GLU	-1	-0.977	-1.017	45.548	-7.104	-7.104	0.000	0.000	0.000	0.000
497	A	1035	PHE	0	0.049	0.024	42.061	-0.124	-0.124	0.000	0.000	0.000	0.000
498	A	1036	GLU	-1	-0.884	-0.934	45.795	-6.253	-6.253	0.000	0.000	0.000	0.000
499	A	1037	LYS	1	0.815	0.921	46.582	6.649	6.649	0.000	0.000	0.000	0.000
500	A	1038	PHE	0	-0.075	-0.036	39.646	-0.116	-0.116	0.000	0.000	0.000	0.000
501	A	1039	LYS	1	0.925	0.988	42.314	7.234	7.234	0.000	0.000	0.000	0.000
502	A	1040	PHE	0	0.041	0.029	38.929	-0.283	-0.283	0.000	0.000	0.000	0.000
503	A	1041	ALA	0	-0.009	-0.010	37.603	0.185	0.185	0.000	0.000	0.000	0.000
504	A	1042	ILE	0	0.110	0.066	33.709	-0.251	-0.251	0.000	0.000	0.000	0.000
505	A	1043	VAL	0	-0.027	-0.021	31.570	0.177	0.177	0.000	0.000	0.000	0.000
506	A	1044	MET	0	0.033	0.010	30.185	-0.377	-0.377	0.000	0.000	0.000	0.000
507	A	1045	MET	0	-0.012	-0.008	26.825	0.080	0.080	0.000	0.000	0.000	0.000
508	A	1046	GLY	0	-0.003	0.000	30.171	0.137	0.137	0.000	0.000	0.000	0.000
509	A	1047	ARG	1	0.927	0.970	32.863	8.630	8.630	0.000	0.000	0.000	0.000
510	A	1048	HIS	0	0.009	-0.001	34.531	-0.197	-0.197	0.000	0.000	0.000	0.000
511	A	1049	GLN	0	-0.013	0.000	36.898	0.087	0.087	0.000	0.000	0.000	0.000
512	A	1050	TYR	0	-0.051	-0.048	39.056	-0.094	-0.094	0.000	0.000	0.000	0.000
513	A	1051	ILE	0	0.028	0.022	38.991	0.032	0.032	0.000	0.000	0.000	0.000
514	A	1052	ASN	0	-0.039	-0.031	42.236	0.068	0.068	0.000	0.000	0.000	0.000
515	A	1053	GLU	-1	-0.912	-0.974	44.312	-7.040	-7.040	0.000	0.000	0.000	0.000
516	A	1054	ASP	-1	-0.927	-0.973	45.983	-6.273	-6.273	0.000	0.000	0.000	0.000
517	A	1055	GLU	-1	-0.878	-0.929	46.577	-6.388	-6.388	0.000	0.000	0.000	0.000
518	A	1056	TYR	0	-0.126	-0.072	45.012	-0.040	-0.040	0.000	0.000	0.000	0.000
519	A	1057	GLU	-1	-0.855	-0.929	42.866	-6.897	-6.897	0.000	0.000	0.000	0.000
520	A	1058	VAL	0	-0.039	-0.004	37.548	-0.191	-0.191	0.000	0.000	0.000	0.000
521	A	1059	ASN	0	-0.037	-0.040	37.687	0.079	0.079	0.000	0.000	0.000	0.000
522	A	1060	LEU	0	0.040	0.009	31.866	-0.113	-0.113	0.000	0.000	0.000	0.000
523	A	1061	LYS	1	0.855	0.937	31.450	8.757	8.757	0.000	0.000	0.000	0.000
524	A	1062	ASP	-1	-0.894	-0.946	33.673	-8.123	-8.123	0.000	0.000	0.000	0.000
525	A	1063	PHE	0	-0.100	-0.064	30.772	-0.125	-0.125	0.000	0.000	0.000	0.000
526	A	1064	GLU	-1	-0.817	-0.900	28.559	-9.763	-9.763	0.000	0.000	0.000	0.000
527	A	1065	PRO	0	-0.059	-0.035	24.738	0.139	0.139	0.000	0.000	0.000	0.000
528	A	1066	GLN	0	-0.001	0.007	27.537	0.062	0.062	0.000	0.000	0.000	0.000
529	A	1067	PRO	0	-0.007	-0.026	26.836	-0.367	-0.367	0.000	0.000	0.000	0.000
530	A	1068	GLY	0	0.075	0.045	24.463	0.128	0.128	0.000	0.000	0.000	0.000
531	A	1069	ASN	0	-0.128	-0.056	22.548	-0.378	-0.378	0.000	0.000	0.000	0.000
532	A	1070	MET	0	0.072	0.015	19.696	0.372	0.372	0.000	0.000	0.000	0.000
533	A	1071	SER	0	-0.032	-0.005	16.861	-0.562	-0.562	0.000	0.000	0.000	0.000
534	A	1072	HIS	0	-0.011	0.002	18.701	-0.544	-0.544	0.000	0.000	0.000	0.000
535	A	1073	PRO	0	-0.016	-0.018	22.188	0.011	0.011	0.000	0.000	0.000	0.000
536	A	1074	ARG	1	1.017	1.010	19.540	13.681	13.681	0.000	0.000	0.000	0.000
537	A	1075	PRO	0	0.010	0.002	25.039	-0.040	-0.040	0.000	0.000	0.000	0.000
538	A	1076	TRP	0	-0.058	-0.017	28.085	-0.201	-0.201	0.000	0.000	0.000	0.000
539	A	1077	LEU	0	0.041	0.034	29.982	0.273	0.273	0.000	0.000	0.000	0.000
540	A	1078	GLY	0	-0.018	-0.024	32.843	-0.239	-0.239	0.000	0.000	0.000	0.000
541	A	1079	LEU	0	0.012	0.004	34.914	0.287	0.287	0.000	0.000	0.000	0.000
542	A	1080	ASP	-1	-0.790	-0.880	37.720	-7.793	-7.793	0.000	0.000	0.000	0.000
543	A	1081	HIS	1	0.908	0.937	38.361	8.337	8.337	0.000	0.000	0.000	0.000
544	A	1082	PHE	0	0.009	-0.011	41.150	-0.161	-0.161	0.000	0.000	0.000	0.000
545	A	1083	ASN	0	0.049	0.034	36.782	-0.015	-0.015	0.000	0.000	0.000	0.000
546	A	1084	LYS	1	0.983	0.995	39.866	7.953	7.953	0.000	0.000	0.000	0.000
547	A	1085	ALA	0	-0.007	-0.004	37.731	-0.201	-0.201	0.000	0.000	0.000	0.000
548	A	1086	PRO	0	0.049	0.032	35.271	0.278	0.278	0.000	0.000	0.000	0.000
549	A	1087	LYS	1	0.927	0.954	37.981	7.811	7.811	0.000	0.000	0.000	0.000
550	A	1088	ARG	1	0.968	0.988	36.439	8.390	8.390	0.000	0.000	0.000	0.000
551	A	1089	SER	0	0.027	0.012	39.557	0.110	0.110	0.000	0.000	0.000	0.000
552	A	1090	ARG	1	0.921	0.962	42.052	6.647	6.647	0.000	0.000	0.000	0.000
553	A	1091	TYR	0	0.035	0.025	37.561	0.016	0.016	0.000	0.000	0.000	0.000
554	A	1092	THR	0	-0.011	-0.041	44.011	0.171	0.171	0.000	0.000	0.000	0.000
555	A	1093	TYR	0	0.041	0.038	46.007	-0.125	-0.125	0.000	0.000	0.000	0.000
556	A	1094	LEU	0	0.004	0.014	48.336	0.004	0.004	0.000	0.000	0.000	0.000
557	A	1095	GLU	-1	-0.835	-0.908	44.449	-7.339	-7.339	0.000	0.000	0.000	0.000
558	A	1096	LYS	1	0.869	0.902	44.870	7.108	7.108	0.000	0.000	0.000	0.000
559	A	1097	ALA	0	-0.042	-0.004	49.900	0.124	0.124	0.000	0.000	0.000	0.000
560	A	1098	ILE	0	0.059	0.016	50.380	-0.089	-0.089	0.000	0.000	0.000	0.000
561	A	1099	LYS	1	0.926	0.962	52.579	5.575	5.575	0.000	0.000	0.000	0.000
562	A	1100	ILE	0	0.042	0.027	54.531	-0.029	-0.029	0.000	0.000	0.000	0.000
563	A	1101	HIS	0	-0.010	-0.005	57.926	0.072	0.072	0.000	0.000	0.000	0.000
564	A	1102	ASN	0	0.028	0.030	61.326	0.047	0.047	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:209:LYS)