FMO DATABASE

FMODB ID: 6N4GZ

Calculation Name: 4PK1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4PK1

Chain ID: A

ChEMBL ID:

UniProt ID: P0A940

Base Structure: X-ray

Registration Date: 2023-06-22

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	494
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8857432.461226
FMO2-HF: Nuclear repulsion	8670586.589406
FMO2-HF: Total energy	-186845.87182
FMO2-MP2: Total energy	-187397.284933

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:176:GLU)

Summations of interaction energy for fragment #1(A:176:GLU)

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.
91.376	80.56	45.074	-16.842	-17.418	0.06

Interaction energy analysis for fragmet #1(A:176:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.908 / q_NPA : -0.926

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	178	GLN	0	0.001	-0.003	1.741	-22.421	-24.748	12.685	-5.406	-4.953	0.055
4	A	179	GLN	0	-0.027	-0.011	4.599	-4.671	-4.547	-0.001	-0.008	-0.115	0.000
5	A	180	ILE	0	0.014	0.012	7.902	-0.239	-0.239	0.000	0.000	0.000	0.000
6	A	181	ASN	0	-0.077	-0.055	10.689	-0.553	-0.553	0.000	0.000	0.000	0.000
7	A	182	ILE	0	0.018	0.019	14.095	-0.356	-0.356	0.000	0.000	0.000	0.000
8	A	183	VAL	0	-0.039	-0.019	17.660	-0.431	-0.431	0.000	0.000	0.000	0.000
9	A	184	GLY	0	0.038	-0.005	20.198	-0.443	-0.443	0.000	0.000	0.000	0.000
10	A	185	ASN	0	-0.078	-0.031	20.206	-0.025	-0.025	0.000	0.000	0.000	0.000
11	A	186	HIS	0	-0.009	-0.006	23.658	0.213	0.213	0.000	0.000	0.000	0.000
12	A	187	ALA	0	-0.044	-0.016	26.512	-0.197	-0.197	0.000	0.000	0.000	0.000
13	A	188	PHE	0	-0.012	-0.018	23.529	-0.297	-0.297	0.000	0.000	0.000	0.000
14	A	189	THR	0	-0.005	0.002	20.016	0.065	0.065	0.000	0.000	0.000	0.000
15	A	190	THR	0	0.064	0.018	16.027	0.127	0.127	0.000	0.000	0.000	0.000
16	A	191	ASP	-1	-0.876	-0.937	15.748	17.601	17.601	0.000	0.000	0.000	0.000
17	A	192	GLU	-1	-0.931	-0.966	16.712	13.293	13.293	0.000	0.000	0.000	0.000
18	A	193	LEU	0	-0.041	0.013	18.746	-0.075	-0.075	0.000	0.000	0.000	0.000
19	A	194	ILE	0	0.004	-0.009	12.202	0.179	0.179	0.000	0.000	0.000	0.000
20	A	195	SER	0	-0.075	-0.044	14.171	0.576	0.576	0.000	0.000	0.000	0.000
21	A	196	HIS	0	-0.073	-0.046	15.970	-0.779	-0.779	0.000	0.000	0.000	0.000
22	A	197	PHE	0	-0.016	-0.004	12.245	-0.289	-0.289	0.000	0.000	0.000	0.000
23	A	198	GLN	0	-0.019	-0.006	11.774	0.771	0.771	0.000	0.000	0.000	0.000
24	A	199	LEU	0	-0.015	-0.027	8.103	-0.115	-0.115	0.000	0.000	0.000	0.000
25	A	200	ARG	1	0.854	0.937	4.876	-36.000	-36.000	0.000	0.000	0.000	0.000
26	A	201	ASP	-1	-0.907	-0.955	5.072	28.964	29.119	-0.001	-0.005	-0.149	0.000
27	A	202	GLU	-1	-0.918	-0.943	2.048	51.577	50.123	8.120	-2.775	-3.891	-0.021
28	A	215	GLN	0	0.029	-0.005	5.246	-1.979	-1.979	0.000	0.000	0.000	0.000
29	A	216	LYS	1	0.898	0.945	8.888	-17.766	-17.766	0.000	0.000	0.000	0.000
30	A	217	GLN	0	0.024	0.004	11.649	-0.085	-0.085	0.000	0.000	0.000	0.000
31	A	218	LYS	1	0.812	0.905	10.790	-17.877	-17.877	0.000	0.000	0.000	0.000
32	A	219	LEU	0	0.044	0.022	10.296	-0.561	-0.561	0.000	0.000	0.000	0.000
33	A	220	ALA	0	0.035	0.018	12.890	-0.487	-0.487	0.000	0.000	0.000	0.000
34	A	221	GLY	0	0.032	0.018	16.082	-0.623	-0.623	0.000	0.000	0.000	0.000
35	A	222	ASP	-1	-0.749	-0.854	14.104	16.862	16.862	0.000	0.000	0.000	0.000
36	A	223	LEU	0	0.020	0.010	16.194	-0.299	-0.299	0.000	0.000	0.000	0.000
37	A	224	GLU	-1	-0.896	-0.935	18.290	10.931	10.931	0.000	0.000	0.000	0.000
38	A	225	THR	0	-0.041	-0.026	18.497	-0.526	-0.526	0.000	0.000	0.000	0.000
39	A	226	LEU	0	-0.010	-0.001	18.596	-0.389	-0.389	0.000	0.000	0.000	0.000
40	A	227	ARG	1	0.896	0.930	20.883	-12.187	-12.187	0.000	0.000	0.000	0.000
41	A	228	SER	0	-0.042	-0.026	23.847	-0.504	-0.504	0.000	0.000	0.000	0.000
42	A	229	TYR	0	-0.014	0.000	22.274	-0.577	-0.577	0.000	0.000	0.000	0.000
43	A	230	TYR	0	0.026	-0.023	22.957	-0.232	-0.232	0.000	0.000	0.000	0.000
44	A	231	LEU	0	0.012	0.009	27.017	-0.482	-0.482	0.000	0.000	0.000	0.000
45	A	232	ASP	-1	-0.815	-0.865	27.531	9.748	9.748	0.000	0.000	0.000	0.000
46	A	233	ARG	1	0.826	0.914	25.595	-11.149	-11.149	0.000	0.000	0.000	0.000
47	A	234	GLY	0	0.032	0.015	31.157	-0.116	-0.116	0.000	0.000	0.000	0.000
48	A	235	TYR	0	0.008	0.023	29.649	-0.228	-0.228	0.000	0.000	0.000	0.000
49	A	236	ALA	0	-0.015	-0.013	30.769	0.226	0.226	0.000	0.000	0.000	0.000
50	A	237	ARG	1	0.817	0.857	32.381	-8.002	-8.002	0.000	0.000	0.000	0.000
51	A	238	PHE	0	0.017	0.028	23.045	0.031	0.031	0.000	0.000	0.000	0.000
52	A	239	ASN	0	-0.051	-0.033	26.784	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	240	ILE	0	-0.014	-0.011	20.077	0.315	0.315	0.000	0.000	0.000	0.000
54	A	241	ASP	-1	-0.828	-0.873	23.304	11.037	11.037	0.000	0.000	0.000	0.000
55	A	242	SER	0	-0.014	-0.014	21.098	0.046	0.046	0.000	0.000	0.000	0.000
56	A	243	THR	0	-0.009	0.002	15.096	0.364	0.364	0.000	0.000	0.000	0.000
57	A	244	GLN	0	0.014	0.012	15.246	-0.065	-0.065	0.000	0.000	0.000	0.000
58	A	245	VAL	0	-0.013	-0.011	9.142	0.701	0.701	0.000	0.000	0.000	0.000
59	A	246	SER	0	0.003	-0.003	10.300	-1.567	-1.567	0.000	0.000	0.000	0.000
60	A	247	LEU	0	-0.014	-0.010	6.053	2.175	2.175	0.000	0.000	0.000	0.000
61	A	248	THR	0	-0.012	-0.008	7.368	-1.744	-1.744	0.000	0.000	0.000	0.000
62	A	249	PRO	0	0.025	0.006	9.627	0.377	0.377	0.000	0.000	0.000	0.000
63	A	250	ASP	-1	-0.773	-0.861	6.852	40.121	40.121	0.000	0.000	0.000	0.000
64	A	251	LYS	1	0.843	0.922	8.572	-21.564	-21.564	0.000	0.000	0.000	0.000
65	A	252	LYS	1	0.829	0.868	1.835	-92.509	-102.765	23.730	-7.125	-6.349	0.037
66	A	253	GLY	0	0.060	0.044	2.716	3.293	5.472	0.520	-1.341	-1.359	-0.011
67	A	254	ILE	0	-0.074	-0.033	3.304	-7.806	-7.043	0.021	-0.182	-0.602	0.000
68	A	255	TYR	0	-0.013	-0.028	5.648	3.927	3.927	0.000	0.000	0.000	0.000
69	A	256	VAL	0	-0.041	-0.020	8.496	-1.815	-1.815	0.000	0.000	0.000	0.000
70	A	257	THR	0	-0.014	-0.012	11.174	0.639	0.639	0.000	0.000	0.000	0.000
71	A	258	VAL	0	-0.006	-0.010	14.642	-0.595	-0.595	0.000	0.000	0.000	0.000
72	A	259	ASN	0	-0.056	-0.037	17.479	-0.341	-0.341	0.000	0.000	0.000	0.000
73	A	260	ILE	0	-0.053	-0.024	20.823	-0.192	-0.192	0.000	0.000	0.000	0.000
74	A	261	THR	0	-0.006	-0.029	23.592	-0.215	-0.215	0.000	0.000	0.000	0.000
75	A	262	GLU	-1	-0.757	-0.845	26.076	11.142	11.142	0.000	0.000	0.000	0.000
76	A	263	GLY	0	0.030	0.025	28.424	-0.243	-0.243	0.000	0.000	0.000	0.000
77	A	264	ASP	-1	-0.779	-0.886	31.866	8.397	8.397	0.000	0.000	0.000	0.000
78	A	265	GLN	0	-0.073	-0.048	32.802	-0.097	-0.097	0.000	0.000	0.000	0.000
79	A	266	TYR	0	-0.059	-0.055	35.062	-0.225	-0.225	0.000	0.000	0.000	0.000
80	A	267	LYS	1	0.924	0.962	37.427	-7.433	-7.433	0.000	0.000	0.000	0.000
81	A	268	LEU	0	0.001	-0.005	38.763	0.015	0.015	0.000	0.000	0.000	0.000
82	A	269	SER	0	-0.015	-0.021	41.472	-0.089	-0.089	0.000	0.000	0.000	0.000
83	A	270	GLY	0	-0.037	-0.022	44.152	-0.195	-0.195	0.000	0.000	0.000	0.000
84	A	271	VAL	0	-0.007	0.002	42.320	0.184	0.184	0.000	0.000	0.000	0.000
85	A	272	GLU	-1	-0.846	-0.914	44.567	6.152	6.152	0.000	0.000	0.000	0.000
86	A	273	VAL	0	0.050	0.028	44.576	0.113	0.113	0.000	0.000	0.000	0.000
87	A	274	SER	0	-0.048	-0.032	45.859	-0.193	-0.193	0.000	0.000	0.000	0.000
88	A	275	GLY	0	0.067	0.036	46.251	0.126	0.126	0.000	0.000	0.000	0.000
89	A	276	ASN	0	-0.086	-0.038	47.813	-0.196	-0.196	0.000	0.000	0.000	0.000
90	A	277	LEU	0	0.013	0.011	46.142	0.055	0.055	0.000	0.000	0.000	0.000
91	A	278	ALA	0	-0.002	-0.009	48.883	0.031	0.031	0.000	0.000	0.000	0.000
92	A	279	GLY	0	-0.003	-0.012	51.989	-0.052	-0.052	0.000	0.000	0.000	0.000
93	A	280	HIS	0	0.010	0.006	49.704	-0.033	-0.033	0.000	0.000	0.000	0.000
94	A	281	SER	0	0.004	0.004	50.027	0.089	0.089	0.000	0.000	0.000	0.000
95	A	282	ALA	0	0.087	0.044	50.350	0.088	0.088	0.000	0.000	0.000	0.000
96	A	283	GLU	-1	-0.902	-0.947	49.691	5.882	5.882	0.000	0.000	0.000	0.000
97	A	284	ILE	0	-0.073	-0.037	44.821	0.125	0.125	0.000	0.000	0.000	0.000
98	A	285	GLU	-1	-0.948	-0.969	45.983	5.974	5.974	0.000	0.000	0.000	0.000
99	A	286	GLN	0	-0.091	-0.033	46.507	0.024	0.024	0.000	0.000	0.000	0.000
100	A	294	GLU	-1	-0.912	-0.968	39.622	7.185	7.185	0.000	0.000	0.000	0.000
101	A	295	LEU	0	-0.089	-0.033	33.933	-0.075	-0.075	0.000	0.000	0.000	0.000
102	A	296	TYR	0	0.071	0.042	32.565	0.071	0.071	0.000	0.000	0.000	0.000
103	A	297	ASN	0	0.006	-0.017	32.675	0.263	0.263	0.000	0.000	0.000	0.000
104	A	298	GLY	0	0.072	0.043	30.315	-0.169	-0.169	0.000	0.000	0.000	0.000
105	A	299	THR	0	-0.018	-0.032	28.257	-0.250	-0.250	0.000	0.000	0.000	0.000
106	A	300	LYS	1	0.849	0.918	30.808	-9.005	-9.005	0.000	0.000	0.000	0.000
107	A	301	VAL	0	0.021	0.019	34.048	-0.235	-0.235	0.000	0.000	0.000	0.000
108	A	302	THR	0	0.014	-0.007	30.119	-0.122	-0.122	0.000	0.000	0.000	0.000
109	A	303	LYS	1	0.855	0.904	33.132	-8.094	-8.094	0.000	0.000	0.000	0.000
110	A	304	MET	0	0.013	0.014	34.496	-0.194	-0.194	0.000	0.000	0.000	0.000
111	A	305	GLU	-1	-0.785	-0.867	34.971	7.944	7.944	0.000	0.000	0.000	0.000
112	A	306	ASP	-1	-0.852	-0.924	32.415	8.510	8.510	0.000	0.000	0.000	0.000
113	A	307	ASP	-1	-0.892	-0.923	36.017	7.618	7.618	0.000	0.000	0.000	0.000
114	A	308	ILE	0	-0.007	0.002	39.081	-0.197	-0.197	0.000	0.000	0.000	0.000
115	A	309	LYS	1	0.817	0.896	33.806	-8.431	-8.431	0.000	0.000	0.000	0.000
116	A	310	LYS	1	0.949	0.971	36.606	-7.896	-7.896	0.000	0.000	0.000	0.000
117	A	311	LEU	0	-0.051	-0.016	40.099	-0.121	-0.121	0.000	0.000	0.000	0.000
118	A	312	LEU	0	0.034	0.004	43.146	-0.151	-0.151	0.000	0.000	0.000	0.000
119	A	313	GLY	0	0.020	0.008	42.076	-0.108	-0.108	0.000	0.000	0.000	0.000
120	A	314	ARG	1	0.877	0.940	43.011	-6.644	-6.644	0.000	0.000	0.000	0.000
121	A	315	TYR	0	-0.074	-0.038	45.889	-0.126	-0.126	0.000	0.000	0.000	0.000
122	A	316	GLY	0	0.023	0.014	46.359	-0.084	-0.084	0.000	0.000	0.000	0.000
123	A	317	TYR	0	-0.045	-0.021	44.609	0.045	0.045	0.000	0.000	0.000	0.000
124	A	318	ALA	0	-0.016	-0.018	41.143	0.125	0.125	0.000	0.000	0.000	0.000
125	A	319	TYR	0	-0.056	-0.029	37.389	0.079	0.079	0.000	0.000	0.000	0.000
126	A	320	PRO	0	0.009	0.029	40.592	-0.073	-0.073	0.000	0.000	0.000	0.000
127	A	321	ARG	1	0.852	0.923	37.552	-7.060	-7.060	0.000	0.000	0.000	0.000
128	A	322	VAL	0	0.020	0.002	37.597	-0.191	-0.191	0.000	0.000	0.000	0.000
129	A	323	GLN	0	-0.023	-0.009	34.635	0.300	0.300	0.000	0.000	0.000	0.000
130	A	324	SER	0	-0.024	-0.037	36.497	-0.263	-0.263	0.000	0.000	0.000	0.000
131	A	325	MET	0	-0.078	-0.032	36.610	0.158	0.158	0.000	0.000	0.000	0.000
132	A	326	PRO	0	0.016	-0.007	34.812	-0.170	-0.170	0.000	0.000	0.000	0.000
133	A	327	GLU	-1	-0.813	-0.858	38.166	6.672	6.672	0.000	0.000	0.000	0.000
134	A	328	ILE	0	-0.021	-0.020	36.417	0.029	0.029	0.000	0.000	0.000	0.000
135	A	329	ASN	0	-0.022	-0.015	41.013	-0.027	-0.027	0.000	0.000	0.000	0.000
136	A	330	ASP	-1	-0.759	-0.850	38.769	7.794	7.794	0.000	0.000	0.000	0.000
137	A	331	ALA	0	-0.042	-0.008	41.762	0.030	0.030	0.000	0.000	0.000	0.000
138	A	332	ASP	-1	-0.859	-0.902	44.684	6.658	6.658	0.000	0.000	0.000	0.000
139	A	333	LYS	1	0.802	0.908	38.211	-7.888	-7.888	0.000	0.000	0.000	0.000
140	A	334	THR	0	-0.062	-0.039	41.070	0.075	0.075	0.000	0.000	0.000	0.000
141	A	335	VAL	0	-0.008	-0.011	37.538	0.055	0.055	0.000	0.000	0.000	0.000
142	A	336	LYS	1	0.872	0.941	40.960	-6.440	-6.440	0.000	0.000	0.000	0.000
143	A	337	LEU	0	0.022	-0.002	37.856	0.083	0.083	0.000	0.000	0.000	0.000
144	A	338	ARG	1	0.841	0.903	41.349	-6.714	-6.714	0.000	0.000	0.000	0.000
145	A	339	VAL	0	-0.002	-0.006	40.267	0.168	0.168	0.000	0.000	0.000	0.000
146	A	340	ASN	0	0.007	0.009	41.982	-0.258	-0.258	0.000	0.000	0.000	0.000
147	A	341	VAL	0	0.012	-0.004	41.921	0.186	0.186	0.000	0.000	0.000	0.000
148	A	342	ASP	-1	-0.879	-0.943	42.364	6.705	6.705	0.000	0.000	0.000	0.000
149	A	343	ALA	0	0.050	0.031	43.817	0.125	0.125	0.000	0.000	0.000	0.000
150	A	344	GLY	0	-0.012	-0.008	44.929	0.005	0.005	0.000	0.000	0.000	0.000
151	A	345	ASN	0	-0.050	-0.051	45.495	-0.103	-0.103	0.000	0.000	0.000	0.000
152	A	346	ARG	1	0.955	1.007	44.000	-6.545	-6.545	0.000	0.000	0.000	0.000
153	A	1032	MET	0	-0.020	0.006	12.866	0.117	0.117	0.000	0.000	0.000	0.000
154	A	1033	SER	0	-0.072	-0.047	14.898	-0.869	-0.869	0.000	0.000	0.000	0.000
155	A	1034	PRO	0	-0.005	-0.024	18.636	0.304	0.304	0.000	0.000	0.000	0.000
156	A	1035	LEU	0	0.017	0.022	20.598	-0.111	-0.111	0.000	0.000	0.000	0.000
157	A	1036	PRO	0	0.004	0.025	22.581	-0.408	-0.408	0.000	0.000	0.000	0.000
158	A	1037	THR	0	0.006	-0.008	26.026	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	1038	VAL	0	-0.016	-0.016	28.431	-0.196	-0.196	0.000	0.000	0.000	0.000
160	A	1039	GLU	-1	-0.956	-0.968	31.134	8.758	8.758	0.000	0.000	0.000	0.000
161	A	1040	ASN	0	-0.076	-0.034	32.282	-0.021	-0.021	0.000	0.000	0.000	0.000
162	A	1041	GLN	0	0.041	0.004	34.422	-0.063	-0.063	0.000	0.000	0.000	0.000
163	A	1042	PHE	0	-0.033	-0.013	32.531	-0.177	-0.177	0.000	0.000	0.000	0.000
164	A	1043	THR	0	0.021	0.016	33.724	0.256	0.256	0.000	0.000	0.000	0.000
165	A	1044	PRO	0	-0.052	-0.006	30.244	-0.257	-0.257	0.000	0.000	0.000	0.000
166	A	1045	THR	0	-0.009	-0.015	31.103	0.216	0.216	0.000	0.000	0.000	0.000
167	A	1046	THR	0	0.027	0.009	27.608	0.048	0.048	0.000	0.000	0.000	0.000
168	A	1047	ALA	0	-0.046	-0.011	30.278	-0.265	-0.265	0.000	0.000	0.000	0.000
169	A	1048	TRP	0	-0.026	-0.016	27.923	-0.118	-0.118	0.000	0.000	0.000	0.000
170	A	1049	SER	0	-0.012	-0.017	26.155	0.277	0.277	0.000	0.000	0.000	0.000
171	A	1050	THR	0	-0.045	-0.028	26.494	-0.290	-0.290	0.000	0.000	0.000	0.000
172	A	1051	SER	0	0.028	0.026	22.516	0.246	0.246	0.000	0.000	0.000	0.000
173	A	1052	VAL	0	-0.002	-0.005	21.944	-0.717	-0.717	0.000	0.000	0.000	0.000
174	A	1053	GLY	0	-0.005	0.002	20.790	0.562	0.562	0.000	0.000	0.000	0.000
175	A	1054	SER	0	-0.055	-0.039	15.362	0.130	0.130	0.000	0.000	0.000	0.000
176	A	1055	GLY	0	0.027	0.032	15.559	1.269	1.269	0.000	0.000	0.000	0.000
177	A	1056	ILE	0	-0.005	-0.002	12.880	-0.393	-0.393	0.000	0.000	0.000	0.000
178	A	1057	GLY	0	0.003	0.004	10.653	2.033	2.033	0.000	0.000	0.000	0.000
179	A	1058	ASN	0	-0.012	-0.024	5.630	-4.164	-4.164	0.000	0.000	0.000	0.000
180	A	1059	PHE	0	-0.018	0.003	7.000	3.879	3.879	0.000	0.000	0.000	0.000
181	A	1060	TYR	0	0.010	0.005	8.264	-2.543	-2.543	0.000	0.000	0.000	0.000
182	A	1061	SER	0	0.009	0.000	10.216	-1.394	-1.394	0.000	0.000	0.000	0.000
183	A	1062	ASN	0	-0.021	-0.022	13.872	-0.051	-0.051	0.000	0.000	0.000	0.000
184	A	1063	LEU	0	-0.045	0.001	17.093	-1.011	-1.011	0.000	0.000	0.000	0.000
185	A	1064	HIS	1	0.807	0.895	18.428	-13.098	-13.098	0.000	0.000	0.000	0.000
186	A	1065	PRO	0	0.027	0.004	21.193	-0.455	-0.455	0.000	0.000	0.000	0.000
187	A	1066	ALA	0	-0.022	0.012	24.727	0.048	0.048	0.000	0.000	0.000	0.000
188	A	1067	LEU	0	-0.031	-0.016	27.954	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	1068	ALA	0	0.028	0.015	31.534	-0.035	-0.035	0.000	0.000	0.000	0.000
190	A	1069	ASP	-1	-0.911	-0.956	34.963	8.129	8.129	0.000	0.000	0.000	0.000
191	A	1070	ASN	0	-0.060	-0.035	37.042	-0.193	-0.193	0.000	0.000	0.000	0.000
192	A	1071	VAL	0	-0.039	-0.015	34.169	0.022	0.022	0.000	0.000	0.000	0.000
193	A	1072	VAL	0	0.006	-0.007	28.057	0.112	0.112	0.000	0.000	0.000	0.000
194	A	1073	TYR	0	0.034	0.013	28.661	-0.040	-0.040	0.000	0.000	0.000	0.000
195	A	1074	ALA	0	0.002	-0.007	23.624	0.312	0.312	0.000	0.000	0.000	0.000
196	A	1075	ALA	0	0.005	-0.007	21.802	-0.455	-0.455	0.000	0.000	0.000	0.000
197	A	1076	ASP	-1	-0.795	-0.877	18.152	17.119	17.119	0.000	0.000	0.000	0.000
198	A	1077	ARG	1	0.857	0.908	11.900	-23.626	-23.626	0.000	0.000	0.000	0.000
199	A	1078	ALA	0	-0.027	-0.022	17.218	-0.094	-0.094	0.000	0.000	0.000	0.000
200	A	1079	GLY	0	0.004	-0.017	18.709	-0.527	-0.527	0.000	0.000	0.000	0.000
201	A	1080	LEU	0	-0.037	-0.007	22.085	-0.676	-0.676	0.000	0.000	0.000	0.000
202	A	1081	VAL	0	0.016	-0.002	23.299	0.453	0.453	0.000	0.000	0.000	0.000
203	A	1082	LYS	1	0.807	0.885	25.890	-12.062	-12.062	0.000	0.000	0.000	0.000
204	A	1083	ALA	0	0.040	0.033	28.397	0.167	0.167	0.000	0.000	0.000	0.000
205	A	1084	LEU	0	-0.004	-0.007	27.676	-0.169	-0.169	0.000	0.000	0.000	0.000
206	A	1085	ASN	0	0.033	0.011	32.101	-0.072	-0.072	0.000	0.000	0.000	0.000
207	A	1086	ALA	0	0.077	0.037	33.280	0.164	0.164	0.000	0.000	0.000	0.000
208	A	1087	ASP	-1	-0.867	-0.899	34.278	8.663	8.663	0.000	0.000	0.000	0.000
209	A	1088	ASP	-1	-0.845	-0.905	35.512	8.297	8.297	0.000	0.000	0.000	0.000
210	A	1089	GLY	0	0.037	0.027	31.872	0.022	0.022	0.000	0.000	0.000	0.000
211	A	1090	LYS	1	0.789	0.875	31.440	-8.118	-8.118	0.000	0.000	0.000	0.000
212	A	1091	GLU	-1	-0.808	-0.867	29.769	10.561	10.561	0.000	0.000	0.000	0.000
213	A	1092	ILE	0	-0.061	-0.026	33.201	-0.322	-0.322	0.000	0.000	0.000	0.000
214	A	1093	TRP	0	-0.023	-0.016	29.721	-0.067	-0.067	0.000	0.000	0.000	0.000
215	A	1094	SER	0	-0.022	-0.044	29.786	0.424	0.424	0.000	0.000	0.000	0.000
216	A	1095	VAL	0	-0.030	0.001	28.858	-0.309	-0.309	0.000	0.000	0.000	0.000
217	A	1096	SER	0	-0.015	-0.017	25.631	0.612	0.612	0.000	0.000	0.000	0.000
218	A	1097	LEU	0	-0.015	0.005	24.944	-0.457	-0.457	0.000	0.000	0.000	0.000
219	A	1098	ALA	0	-0.032	-0.029	23.243	-0.122	-0.122	0.000	0.000	0.000	0.000
220	A	1107	GLU	-1	-0.838	-0.886	21.620	13.187	13.187	0.000	0.000	0.000	0.000
221	A	1108	PRO	0	0.035	0.015	17.518	-0.260	-0.260	0.000	0.000	0.000	0.000
222	A	1109	ALA	0	0.044	0.033	19.599	0.224	0.224	0.000	0.000	0.000	0.000
223	A	1110	LEU	0	-0.017	-0.010	14.718	0.039	0.039	0.000	0.000	0.000	0.000
224	A	1111	LEU	0	-0.037	-0.006	17.598	-0.033	-0.033	0.000	0.000	0.000	0.000
225	A	1112	SER	0	-0.030	-0.047	14.819	1.003	1.003	0.000	0.000	0.000	0.000
226	A	1113	GLY	0	0.087	0.055	17.646	0.525	0.525	0.000	0.000	0.000	0.000
227	A	1114	GLY	0	-0.015	-0.012	20.483	-0.781	-0.781	0.000	0.000	0.000	0.000
228	A	1115	VAL	0	0.000	0.021	21.985	0.536	0.536	0.000	0.000	0.000	0.000
229	A	1116	THR	0	-0.040	-0.049	25.170	0.054	0.054	0.000	0.000	0.000	0.000
230	A	1117	VAL	0	-0.013	-0.002	28.421	-0.046	-0.046	0.000	0.000	0.000	0.000
231	A	1118	SER	0	-0.016	-0.007	32.032	-0.132	-0.132	0.000	0.000	0.000	0.000
232	A	1119	GLY	0	0.036	0.019	35.292	0.043	0.043	0.000	0.000	0.000	0.000
233	A	1120	GLY	0	0.014	0.022	37.824	-0.113	-0.113	0.000	0.000	0.000	0.000
234	A	1121	HIS	1	0.809	0.903	33.933	-8.649	-8.649	0.000	0.000	0.000	0.000
235	A	1122	VAL	0	0.031	0.018	28.658	0.074	0.074	0.000	0.000	0.000	0.000
236	A	1123	TYR	0	-0.052	-0.056	28.785	0.061	0.061	0.000	0.000	0.000	0.000
237	A	1124	ILE	0	0.003	-0.008	22.729	0.319	0.319	0.000	0.000	0.000	0.000
238	A	1125	GLY	0	0.021	0.016	23.022	-0.453	-0.453	0.000	0.000	0.000	0.000
239	A	1126	SER	0	0.038	0.004	19.796	0.565	0.565	0.000	0.000	0.000	0.000
240	A	1127	GLU	-1	-0.765	-0.859	13.639	21.393	21.393	0.000	0.000	0.000	0.000
241	A	1128	LYS	1	0.884	0.917	17.943	-14.756	-14.756	0.000	0.000	0.000	0.000
242	A	1129	ALA	0	-0.045	-0.016	20.414	-0.668	-0.668	0.000	0.000	0.000	0.000
243	A	1130	GLN	0	0.007	0.023	22.467	-1.037	-1.037	0.000	0.000	0.000	0.000
244	A	1131	VAL	0	0.003	-0.001	24.036	0.557	0.557	0.000	0.000	0.000	0.000
245	A	1132	TYR	0	-0.012	-0.009	24.088	-0.416	-0.416	0.000	0.000	0.000	0.000
246	A	1133	ALA	0	0.023	0.013	28.505	0.174	0.174	0.000	0.000	0.000	0.000
247	A	1134	LEU	0	-0.003	-0.001	28.952	-0.194	-0.194	0.000	0.000	0.000	0.000
248	A	1135	ASN	0	-0.016	-0.018	32.432	-0.096	-0.096	0.000	0.000	0.000	0.000
249	A	1136	THR	0	0.050	0.015	34.450	0.114	0.114	0.000	0.000	0.000	0.000
250	A	1137	SER	0	-0.057	-0.015	35.753	0.068	0.068	0.000	0.000	0.000	0.000
251	A	1138	ASP	-1	-0.849	-0.910	37.235	8.276	8.276	0.000	0.000	0.000	0.000
252	A	1139	GLY	0	0.029	0.027	33.101	0.084	0.084	0.000	0.000	0.000	0.000
253	A	1140	THR	0	-0.053	-0.055	32.636	0.269	0.269	0.000	0.000	0.000	0.000
254	A	1141	VAL	0	-0.006	-0.010	30.751	0.033	0.033	0.000	0.000	0.000	0.000
255	A	1142	ALA	0	-0.036	-0.002	33.425	-0.238	-0.238	0.000	0.000	0.000	0.000
256	A	1143	TRP	0	-0.046	-0.027	30.517	-0.075	-0.075	0.000	0.000	0.000	0.000
257	A	1144	GLN	0	-0.028	-0.030	28.016	0.129	0.129	0.000	0.000	0.000	0.000
258	A	1145	THR	0	-0.030	-0.022	29.667	-0.286	-0.286	0.000	0.000	0.000	0.000
259	A	1146	LYS	1	0.880	0.954	24.432	-11.483	-11.483	0.000	0.000	0.000	0.000
260	A	1147	VAL	0	0.020	0.019	24.399	-0.334	-0.334	0.000	0.000	0.000	0.000
261	A	1148	ALA	0	-0.008	-0.026	25.753	0.167	0.167	0.000	0.000	0.000	0.000
262	A	1149	GLY	0	0.038	0.025	21.772	0.080	0.080	0.000	0.000	0.000	0.000
263	A	1150	GLU	-1	-0.797	-0.840	14.988	18.990	18.990	0.000	0.000	0.000	0.000
264	A	1151	ALA	0	0.004	0.008	19.480	-0.032	-0.032	0.000	0.000	0.000	0.000
265	A	1152	LEU	0	0.009	0.009	15.302	0.063	0.063	0.000	0.000	0.000	0.000
266	A	1153	SER	0	0.025	0.039	18.859	0.000	0.000	0.000	0.000	0.000	0.000
267	A	1154	ARG	1	0.914	0.960	21.664	-11.871	-11.871	0.000	0.000	0.000	0.000
268	A	1155	PRO	0	0.039	0.010	23.608	-0.353	-0.353	0.000	0.000	0.000	0.000
269	A	1156	VAL	0	-0.024	0.020	26.843	-0.093	-0.093	0.000	0.000	0.000	0.000
270	A	1157	VAL	0	-0.005	0.000	29.652	-0.118	-0.118	0.000	0.000	0.000	0.000
271	A	1158	SER	0	-0.021	-0.008	33.229	-0.092	-0.092	0.000	0.000	0.000	0.000
272	A	1159	ASP	-1	-0.915	-0.959	36.639	8.021	8.021	0.000	0.000	0.000	0.000
273	A	1160	GLY	0	0.013	0.021	38.952	-0.136	-0.136	0.000	0.000	0.000	0.000
274	A	1161	LEU	0	-0.061	-0.025	35.339	0.043	0.043	0.000	0.000	0.000	0.000
275	A	1162	VAL	0	0.031	0.005	29.757	0.131	0.131	0.000	0.000	0.000	0.000
276	A	1163	LEU	0	-0.028	-0.022	30.238	-0.032	-0.032	0.000	0.000	0.000	0.000
277	A	1164	ILE	0	-0.008	-0.010	24.733	0.334	0.334	0.000	0.000	0.000	0.000
278	A	1165	HIS	0	-0.019	-0.014	23.724	-0.347	-0.347	0.000	0.000	0.000	0.000
279	A	1166	THR	0	-0.003	-0.016	21.439	0.347	0.347	0.000	0.000	0.000	0.000
280	A	1167	SER	0	0.021	-0.021	16.408	-0.359	-0.359	0.000	0.000	0.000	0.000
281	A	1168	ASN	0	-0.051	-0.036	18.649	0.370	0.370	0.000	0.000	0.000	0.000
282	A	1169	GLY	0	0.058	0.038	21.361	-0.538	-0.538	0.000	0.000	0.000	0.000
283	A	1170	GLN	0	-0.003	0.017	23.299	-0.640	-0.640	0.000	0.000	0.000	0.000
284	A	1171	LEU	0	0.040	0.032	25.849	0.272	0.272	0.000	0.000	0.000	0.000
285	A	1172	GLN	0	-0.009	-0.034	27.577	-0.029	-0.029	0.000	0.000	0.000	0.000
286	A	1173	ALA	0	0.046	0.031	30.189	0.174	0.174	0.000	0.000	0.000	0.000
287	A	1174	LEU	0	-0.014	-0.007	29.905	-0.170	-0.170	0.000	0.000	0.000	0.000
288	A	1175	ASN	0	-0.020	-0.008	34.286	0.039	0.039	0.000	0.000	0.000	0.000
289	A	1176	GLU	-1	-0.747	-0.862	35.265	8.788	8.788	0.000	0.000	0.000	0.000
290	A	1177	ALA	0	-0.062	-0.019	36.700	0.043	0.043	0.000	0.000	0.000	0.000
291	A	1178	ASP	-1	-0.861	-0.939	38.048	8.012	8.012	0.000	0.000	0.000	0.000
292	A	1179	GLY	0	0.058	0.043	34.177	0.098	0.098	0.000	0.000	0.000	0.000
293	A	1180	ALA	0	-0.028	-0.013	33.983	0.231	0.231	0.000	0.000	0.000	0.000
294	A	1181	VAL	0	-0.020	-0.022	31.797	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	1182	LYS	1	0.819	0.899	34.735	-8.029	-8.029	0.000	0.000	0.000	0.000
296	A	1183	TRP	0	-0.013	-0.013	32.577	-0.134	-0.134	0.000	0.000	0.000	0.000
297	A	1184	THR	0	-0.056	-0.037	30.114	0.408	0.408	0.000	0.000	0.000	0.000
298	A	1185	VAL	0	0.014	0.026	30.590	-0.279	-0.279	0.000	0.000	0.000	0.000
299	A	1186	ASN	0	-0.034	-0.015	25.212	0.263	0.263	0.000	0.000	0.000	0.000
300	A	1187	LEU	0	0.003	-0.004	25.785	-0.421	-0.421	0.000	0.000	0.000	0.000
301	A	1188	ASP	-1	-0.874	-0.914	24.281	11.693	11.693	0.000	0.000	0.000	0.000
302	A	1189	MET	0	-0.016	-0.013	17.274	0.202	0.202	0.000	0.000	0.000	0.000
303	A	1190	PRO	0	-0.012	0.021	17.055	-0.352	-0.352	0.000	0.000	0.000	0.000
304	A	1191	SER	0	-0.008	-0.028	15.761	0.592	0.592	0.000	0.000	0.000	0.000
305	A	1192	LEU	0	-0.071	-0.046	9.281	0.614	0.614	0.000	0.000	0.000	0.000
306	A	1193	SER	0	-0.029	-0.013	12.796	-0.811	-0.811	0.000	0.000	0.000	0.000
307	A	1194	LEU	0	0.011	0.015	12.728	1.747	1.747	0.000	0.000	0.000	0.000
308	A	1195	ARG	1	0.840	0.914	10.660	-20.941	-20.941	0.000	0.000	0.000	0.000
309	A	1196	GLY	0	0.008	0.015	13.977	0.272	0.272	0.000	0.000	0.000	0.000
310	A	1197	GLU	-1	-0.855	-0.931	17.197	17.254	17.254	0.000	0.000	0.000	0.000
311	A	1198	SER	0	-0.016	-0.015	19.890	-0.486	-0.486	0.000	0.000	0.000	0.000
312	A	1199	ALA	0	0.061	0.028	22.836	-0.355	-0.355	0.000	0.000	0.000	0.000
313	A	1200	PRO	0	-0.022	-0.026	25.257	-0.139	-0.139	0.000	0.000	0.000	0.000
314	A	1201	THR	0	0.010	0.000	29.051	-0.062	-0.062	0.000	0.000	0.000	0.000
315	A	1202	THR	0	-0.038	-0.039	31.659	-0.023	-0.023	0.000	0.000	0.000	0.000
316	A	1203	ALA	0	-0.014	-0.011	35.110	-0.077	-0.077	0.000	0.000	0.000	0.000
317	A	1204	PHE	0	-0.027	-0.021	38.393	-0.090	-0.090	0.000	0.000	0.000	0.000
318	A	1205	GLY	0	0.067	0.041	40.417	-0.146	-0.146	0.000	0.000	0.000	0.000
319	A	1206	ALA	0	-0.047	-0.015	37.907	-0.025	-0.025	0.000	0.000	0.000	0.000
320	A	1207	ALA	0	0.034	0.015	32.752	0.085	0.085	0.000	0.000	0.000	0.000
321	A	1208	VAL	0	-0.034	-0.026	31.888	-0.084	-0.084	0.000	0.000	0.000	0.000
322	A	1209	VAL	0	0.028	0.020	26.532	0.191	0.191	0.000	0.000	0.000	0.000
323	A	1210	GLY	0	0.045	0.015	26.426	-0.369	-0.369	0.000	0.000	0.000	0.000
324	A	1211	GLY	0	-0.040	-0.020	22.068	0.101	0.101	0.000	0.000	0.000	0.000
325	A	1212	ASP	-1	-0.742	-0.902	17.702	15.568	15.568	0.000	0.000	0.000	0.000
326	A	1213	ASN	0	-0.065	-0.029	21.234	-0.330	-0.330	0.000	0.000	0.000	0.000
327	A	1214	GLY	0	0.009	0.026	21.982	0.290	0.290	0.000	0.000	0.000	0.000
328	A	1215	ARG	1	0.819	0.899	23.143	-11.057	-11.057	0.000	0.000	0.000	0.000
329	A	1216	VAL	0	0.091	0.054	26.832	0.000	0.000	0.000	0.000	0.000	0.000
330	A	1217	SER	0	-0.018	-0.019	28.714	-0.360	-0.360	0.000	0.000	0.000	0.000
331	A	1218	ALA	0	0.007	0.023	31.173	0.135	0.135	0.000	0.000	0.000	0.000
332	A	1219	VAL	0	0.013	-0.005	33.262	-0.184	-0.184	0.000	0.000	0.000	0.000
333	A	1220	LEU	0	0.009	0.004	36.017	-0.017	-0.017	0.000	0.000	0.000	0.000
334	A	1221	MET	0	-0.001	0.003	36.073	0.207	0.207	0.000	0.000	0.000	0.000
335	A	1222	GLU	-1	-0.813	-0.879	38.447	7.862	7.862	0.000	0.000	0.000	0.000
336	A	1223	GLN	0	-0.041	-0.023	39.180	-0.233	-0.233	0.000	0.000	0.000	0.000
337	A	1224	GLY	0	0.068	0.043	35.965	0.111	0.111	0.000	0.000	0.000	0.000
338	A	1225	GLN	0	-0.065	-0.049	36.066	0.255	0.255	0.000	0.000	0.000	0.000
339	A	1226	MET	0	-0.008	-0.003	33.002	0.114	0.114	0.000	0.000	0.000	0.000
340	A	1227	ILE	0	-0.064	-0.014	36.487	-0.249	-0.249	0.000	0.000	0.000	0.000
341	A	1228	TRP	0	-0.030	-0.020	33.078	-0.065	-0.065	0.000	0.000	0.000	0.000
342	A	1229	GLN	0	-0.021	-0.034	29.765	0.100	0.100	0.000	0.000	0.000	0.000
343	A	1230	GLN	0	-0.042	-0.025	31.407	-0.094	-0.094	0.000	0.000	0.000	0.000
344	A	1231	ARG	1	0.858	0.924	23.812	-11.169	-11.169	0.000	0.000	0.000	0.000
345	A	1232	ILE	0	-0.009	0.004	25.626	-0.315	-0.315	0.000	0.000	0.000	0.000
346	A	1233	SER	0	-0.044	-0.013	23.501	-0.364	-0.364	0.000	0.000	0.000	0.000
347	A	1245	SER	0	-0.030	-0.035	14.147	0.569	0.569	0.000	0.000	0.000	0.000
348	A	1246	ASP	-1	-0.914	-0.959	16.432	13.751	13.751	0.000	0.000	0.000	0.000
349	A	1247	VAL	0	-0.012	0.011	15.997	-0.576	-0.576	0.000	0.000	0.000	0.000
350	A	1248	ASP	-1	-0.794	-0.899	19.149	12.276	12.276	0.000	0.000	0.000	0.000
351	A	1249	THR	0	0.003	-0.029	20.514	0.909	0.909	0.000	0.000	0.000	0.000
352	A	1250	THR	0	-0.033	-0.016	22.798	-0.431	-0.431	0.000	0.000	0.000	0.000
353	A	1251	PRO	0	-0.001	0.020	25.445	-0.191	-0.191	0.000	0.000	0.000	0.000
354	A	1252	VAL	0	0.021	0.031	29.005	-0.105	-0.105	0.000	0.000	0.000	0.000
355	A	1253	VAL	0	-0.014	-0.014	31.579	-0.177	-0.177	0.000	0.000	0.000	0.000
356	A	1254	VAL	0	-0.016	-0.005	35.335	-0.150	-0.150	0.000	0.000	0.000	0.000
357	A	1255	ASN	0	0.050	0.000	37.855	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	1256	GLY	0	-0.025	0.003	40.210	-0.184	-0.184	0.000	0.000	0.000	0.000
359	A	1257	VAL	0	-0.020	-0.007	36.926	-0.061	-0.061	0.000	0.000	0.000	0.000
360	A	1258	VAL	0	-0.014	-0.006	32.309	0.076	0.076	0.000	0.000	0.000	0.000
361	A	1259	PHE	0	0.005	0.003	31.714	-0.088	-0.088	0.000	0.000	0.000	0.000
362	A	1260	ALA	0	0.033	0.011	27.988	0.145	0.145	0.000	0.000	0.000	0.000
363	A	1261	LEU	0	0.009	0.021	23.584	-0.192	-0.192	0.000	0.000	0.000	0.000
364	A	1262	ALA	0	0.017	0.014	21.905	0.114	0.114	0.000	0.000	0.000	0.000
365	A	1263	TYR	0	-0.015	-0.011	12.971	-0.047	-0.047	0.000	0.000	0.000	0.000
366	A	1264	ASN	0	-0.066	-0.040	16.571	-0.319	-0.319	0.000	0.000	0.000	0.000
367	A	1265	GLY	0	0.034	0.016	20.204	-0.377	-0.377	0.000	0.000	0.000	0.000
368	A	1266	ASN	0	0.042	0.006	23.714	-0.220	-0.220	0.000	0.000	0.000	0.000
369	A	1267	LEU	0	-0.038	0.007	25.942	-0.135	-0.135	0.000	0.000	0.000	0.000
370	A	1268	THR	0	-0.037	-0.023	28.025	-0.412	-0.412	0.000	0.000	0.000	0.000
371	A	1269	ALA	0	0.023	0.025	31.014	0.103	0.103	0.000	0.000	0.000	0.000
372	A	1270	LEU	0	-0.024	-0.023	31.822	-0.142	-0.142	0.000	0.000	0.000	0.000
373	A	1271	ASP	-1	-0.750	-0.838	36.033	7.526	7.526	0.000	0.000	0.000	0.000
374	A	1272	LEU	0	0.031	0.021	37.239	0.083	0.083	0.000	0.000	0.000	0.000
375	A	1273	ARG	1	0.867	0.927	38.844	-7.213	-7.213	0.000	0.000	0.000	0.000
376	A	1274	SER	0	-0.075	-0.071	40.297	-0.113	-0.113	0.000	0.000	0.000	0.000
377	A	1275	GLY	0	0.098	0.059	36.351	0.038	0.038	0.000	0.000	0.000	0.000
378	A	1276	GLN	0	-0.097	-0.050	36.163	0.087	0.087	0.000	0.000	0.000	0.000
379	A	1277	ILE	0	0.010	0.002	32.777	0.090	0.090	0.000	0.000	0.000	0.000
380	A	1278	MET	0	-0.066	-0.024	36.309	-0.302	-0.302	0.000	0.000	0.000	0.000
381	A	1279	TRP	0	-0.011	-0.004	32.082	0.002	0.002	0.000	0.000	0.000	0.000
382	A	1280	LYS	1	0.957	0.981	30.535	-9.629	-9.629	0.000	0.000	0.000	0.000
383	A	1281	ARG	1	0.847	0.929	28.871	-9.994	-9.994	0.000	0.000	0.000	0.000
384	A	1282	GLU	-1	-0.950	-0.978	26.839	10.668	10.668	0.000	0.000	0.000	0.000
385	A	1283	LEU	0	-0.002	0.001	24.260	0.180	0.180	0.000	0.000	0.000	0.000
386	A	1284	GLY	0	0.027	-0.017	22.776	-0.503	-0.503	0.000	0.000	0.000	0.000
387	A	1285	SER	0	-0.012	-0.021	18.773	1.027	1.027	0.000	0.000	0.000	0.000
388	A	1286	VAL	0	0.005	-0.002	15.241	-0.535	-0.535	0.000	0.000	0.000	0.000
389	A	1287	ASN	0	0.006	0.021	17.755	0.155	0.155	0.000	0.000	0.000	0.000
390	A	1288	ASP	-1	-0.815	-0.873	19.536	13.750	13.750	0.000	0.000	0.000	0.000
391	A	1289	PHE	0	-0.059	-0.039	23.192	0.030	0.030	0.000	0.000	0.000	0.000
392	A	1290	ILE	0	-0.009	0.003	26.473	-0.255	-0.255	0.000	0.000	0.000	0.000
393	A	1291	VAL	0	-0.011	-0.007	29.781	-0.095	-0.095	0.000	0.000	0.000	0.000
394	A	1292	ASP	-1	-0.832	-0.919	33.336	8.785	8.785	0.000	0.000	0.000	0.000
395	A	1293	GLY	0	-0.002	-0.002	35.687	-0.051	-0.051	0.000	0.000	0.000	0.000
396	A	1294	ASN	0	-0.069	-0.032	39.214	-0.115	-0.115	0.000	0.000	0.000	0.000
397	A	1295	ARG	1	0.818	0.877	35.022	-8.649	-8.649	0.000	0.000	0.000	0.000
398	A	1296	ILE	0	0.021	0.013	29.860	0.031	0.031	0.000	0.000	0.000	0.000
399	A	1297	TYR	0	-0.033	-0.020	29.470	-0.006	-0.006	0.000	0.000	0.000	0.000
400	A	1298	LEU	0	-0.006	-0.010	25.057	0.137	0.137	0.000	0.000	0.000	0.000
401	A	1299	VAL	0	0.026	0.016	19.843	-0.208	-0.208	0.000	0.000	0.000	0.000
402	A	1300	ASP	-1	-0.771	-0.877	21.857	14.608	14.608	0.000	0.000	0.000	0.000
403	A	1301	GLN	0	0.020	0.016	16.317	1.625	1.625	0.000	0.000	0.000	0.000
404	A	1302	ASN	0	-0.103	-0.061	16.468	1.653	1.653	0.000	0.000	0.000	0.000
405	A	1303	ASP	-1	-0.770	-0.861	16.016	20.334	20.334	0.000	0.000	0.000	0.000
406	A	1304	ARG	1	0.867	0.938	19.337	-14.452	-14.452	0.000	0.000	0.000	0.000
407	A	1305	VAL	0	0.006	0.010	22.927	0.128	0.128	0.000	0.000	0.000	0.000
408	A	1306	MET	0	-0.036	-0.022	25.435	-0.259	-0.259	0.000	0.000	0.000	0.000
409	A	1307	ALA	0	0.043	0.035	28.721	0.063	0.063	0.000	0.000	0.000	0.000
410	A	1308	LEU	0	-0.028	-0.006	29.537	-0.187	-0.187	0.000	0.000	0.000	0.000
411	A	1309	THR	0	-0.017	-0.035	33.660	0.035	0.035	0.000	0.000	0.000	0.000
412	A	1310	ILE	0	0.030	0.014	35.782	0.167	0.167	0.000	0.000	0.000	0.000
413	A	1311	ASP	-1	-0.870	-0.925	37.370	8.111	8.111	0.000	0.000	0.000	0.000
414	A	1312	GLY	0	0.005	-0.006	37.615	-0.099	-0.099	0.000	0.000	0.000	0.000
415	A	1313	GLY	0	0.008	0.019	33.711	0.136	0.136	0.000	0.000	0.000	0.000
416	A	1314	VAL	0	-0.030	-0.020	33.739	0.239	0.239	0.000	0.000	0.000	0.000
417	A	1315	THR	0	-0.019	-0.023	32.148	0.031	0.031	0.000	0.000	0.000	0.000
418	A	1316	LEU	0	-0.028	0.000	34.459	-0.267	-0.267	0.000	0.000	0.000	0.000
419	A	1317	TRP	0	-0.016	0.001	28.922	0.027	0.027	0.000	0.000	0.000	0.000
420	A	1318	THR	0	-0.065	-0.058	27.773	0.286	0.286	0.000	0.000	0.000	0.000
421	A	1319	GLN	0	0.034	0.028	26.230	0.107	0.107	0.000	0.000	0.000	0.000
422	A	1320	SER	0	-0.038	-0.060	24.049	0.378	0.378	0.000	0.000	0.000	0.000
423	A	1321	ASP	-1	-0.832	-0.906	23.260	12.704	12.704	0.000	0.000	0.000	0.000
424	A	1322	LEU	0	-0.065	-0.036	20.663	0.451	0.451	0.000	0.000	0.000	0.000
425	A	1323	LEU	0	0.011	0.007	19.133	0.763	0.763	0.000	0.000	0.000	0.000
426	A	1324	HIS	0	0.008	-0.008	14.143	0.902	0.902	0.000	0.000	0.000	0.000
427	A	1325	ARG	1	0.717	0.855	13.957	-16.390	-16.390	0.000	0.000	0.000	0.000
428	A	1326	LEU	0	-0.033	-0.014	9.882	0.993	0.993	0.000	0.000	0.000	0.000
429	A	1327	LEU	0	-0.045	-0.027	14.289	-0.245	-0.245	0.000	0.000	0.000	0.000
430	A	1328	THR	0	-0.045	-0.029	17.125	0.034	0.034	0.000	0.000	0.000	0.000
431	A	1329	SER	0	0.024	-0.032	18.608	-0.123	-0.123	0.000	0.000	0.000	0.000
432	A	1330	PRO	0	-0.034	0.002	21.448	-0.170	-0.170	0.000	0.000	0.000	0.000
433	A	1331	VAL	0	0.023	0.018	24.922	-0.334	-0.334	0.000	0.000	0.000	0.000
434	A	1332	LEU	0	0.007	-0.002	27.856	0.004	0.004	0.000	0.000	0.000	0.000
435	A	1333	TYR	0	-0.048	-0.040	31.135	-0.029	-0.029	0.000	0.000	0.000	0.000
436	A	1334	ASN	0	-0.022	-0.033	32.844	0.008	0.008	0.000	0.000	0.000	0.000
437	A	1335	GLY	0	0.021	0.016	36.198	-0.083	-0.083	0.000	0.000	0.000	0.000
438	A	1336	ASN	0	-0.027	-0.004	32.783	-0.109	-0.109	0.000	0.000	0.000	0.000
439	A	1337	LEU	0	0.050	0.036	27.108	0.033	0.033	0.000	0.000	0.000	0.000
440	A	1338	VAL	0	-0.039	-0.023	26.003	0.005	0.005	0.000	0.000	0.000	0.000
441	A	1339	VAL	0	0.047	0.035	21.854	0.118	0.118	0.000	0.000	0.000	0.000
442	A	1340	GLY	0	0.045	0.020	20.658	-0.405	-0.405	0.000	0.000	0.000	0.000
443	A	1341	ASP	-1	-0.730	-0.838	17.041	18.036	18.036	0.000	0.000	0.000	0.000
444	A	1342	SER	0	0.008	-0.004	11.800	0.371	0.371	0.000	0.000	0.000	0.000
445	A	1343	GLU	-1	-0.810	-0.888	13.482	20.437	20.437	0.000	0.000	0.000	0.000
446	A	1344	GLY	0	-0.014	0.002	15.854	-0.786	-0.786	0.000	0.000	0.000	0.000
447	A	1345	TYR	0	-0.055	-0.035	18.331	-1.437	-1.437	0.000	0.000	0.000	0.000
448	A	1346	LEU	0	-0.009	-0.012	20.848	0.448	0.448	0.000	0.000	0.000	0.000
449	A	1347	HIS	0	-0.036	-0.035	20.982	-1.141	-1.141	0.000	0.000	0.000	0.000
450	A	1348	TRP	0	-0.002	-0.018	25.694	-0.188	-0.188	0.000	0.000	0.000	0.000
451	A	1349	ILE	0	0.017	0.010	26.202	-0.165	-0.165	0.000	0.000	0.000	0.000
452	A	1350	ASN	0	-0.041	-0.038	30.468	-0.157	-0.157	0.000	0.000	0.000	0.000
453	A	1351	VAL	0	0.047	0.013	32.833	0.146	0.146	0.000	0.000	0.000	0.000
454	A	1352	GLU	-1	-0.845	-0.878	34.632	8.253	8.253	0.000	0.000	0.000	0.000
455	A	1353	ASP	-1	-0.846	-0.914	35.538	9.014	9.014	0.000	0.000	0.000	0.000
456	A	1354	GLY	0	0.064	0.026	31.485	0.098	0.098	0.000	0.000	0.000	0.000
457	A	1355	ARG	1	0.849	0.928	30.575	-8.476	-8.476	0.000	0.000	0.000	0.000
458	A	1356	PHE	0	0.020	-0.004	25.806	-0.074	-0.074	0.000	0.000	0.000	0.000
459	A	1357	VAL	0	-0.038	-0.023	30.760	-0.309	-0.309	0.000	0.000	0.000	0.000
460	A	1358	ALA	0	-0.020	-0.020	31.202	-0.234	-0.234	0.000	0.000	0.000	0.000
461	A	1359	GLN	0	-0.018	-0.010	25.539	0.167	0.167	0.000	0.000	0.000	0.000
462	A	1360	GLN	0	0.036	0.026	25.937	-0.519	-0.519	0.000	0.000	0.000	0.000
463	A	1361	LYS	1	0.851	0.923	19.023	-16.187	-16.187	0.000	0.000	0.000	0.000
464	A	1362	VAL	0	-0.038	-0.016	22.743	-0.591	-0.591	0.000	0.000	0.000	0.000
465	A	1363	ASP	-1	-0.698	-0.799	18.338	16.796	16.796	0.000	0.000	0.000	0.000
466	A	1364	SER	0	-0.045	-0.050	18.067	-0.133	-0.133	0.000	0.000	0.000	0.000
467	A	1365	SER	0	-0.077	-0.029	14.442	1.244	1.244	0.000	0.000	0.000	0.000
468	A	1366	GLY	0	0.038	0.026	13.112	2.104	2.104	0.000	0.000	0.000	0.000
469	A	1367	PHE	0	-0.057	-0.034	14.933	-0.746	-0.746	0.000	0.000	0.000	0.000
470	A	1368	GLN	0	0.022	-0.019	11.445	2.668	2.668	0.000	0.000	0.000	0.000
471	A	1369	THR	0	-0.040	-0.004	14.596	-0.209	-0.209	0.000	0.000	0.000	0.000
472	A	1370	GLU	-1	-0.816	-0.908	17.511	13.104	13.104	0.000	0.000	0.000	0.000
473	A	1371	PRO	0	-0.004	0.003	21.234	-0.174	-0.174	0.000	0.000	0.000	0.000
474	A	1372	VAL	0	-0.017	-0.014	23.607	-0.248	-0.248	0.000	0.000	0.000	0.000
475	A	1373	ALA	0	-0.003	-0.010	26.952	-0.133	-0.133	0.000	0.000	0.000	0.000
476	A	1374	ALA	0	0.010	0.004	30.419	-0.139	-0.139	0.000	0.000	0.000	0.000
477	A	1375	ASP	-1	-0.874	-0.935	33.354	8.831	8.831	0.000	0.000	0.000	0.000
478	A	1376	GLY	0	-0.014	0.000	36.342	-0.153	-0.153	0.000	0.000	0.000	0.000
479	A	1377	LYS	1	0.776	0.871	33.109	-9.155	-9.155	0.000	0.000	0.000	0.000
480	A	1378	LEU	0	0.023	0.021	27.072	0.095	0.095	0.000	0.000	0.000	0.000
481	A	1379	LEU	0	-0.008	-0.005	26.802	-0.118	-0.118	0.000	0.000	0.000	0.000
482	A	1380	ILE	0	0.014	0.013	20.393	0.151	0.151	0.000	0.000	0.000	0.000
483	A	1381	GLN	0	-0.040	-0.029	19.276	-0.673	-0.673	0.000	0.000	0.000	0.000
484	A	1382	ALA	0	0.001	0.016	17.655	0.597	0.597	0.000	0.000	0.000	0.000
485	A	1383	LYS	1	0.902	0.943	9.196	-30.981	-30.981	0.000	0.000	0.000	0.000
486	A	1384	ASP	-1	-0.792	-0.877	14.503	17.150	17.150	0.000	0.000	0.000	0.000
487	A	1385	GLY	0	0.035	0.027	16.449	-0.401	-0.401	0.000	0.000	0.000	0.000
488	A	1386	THR	0	-0.101	-0.079	18.903	-1.240	-1.240	0.000	0.000	0.000	0.000
489	A	1387	VAL	0	-0.021	-0.003	21.531	0.386	0.386	0.000	0.000	0.000	0.000
490	A	1388	TYR	0	-0.026	-0.056	21.455	-0.853	-0.853	0.000	0.000	0.000	0.000
491	A	1389	SER	0	-0.029	-0.004	25.897	-0.092	-0.092	0.000	0.000	0.000	0.000
492	A	1390	ILE	0	-0.029	-0.017	26.385	-0.150	-0.150	0.000	0.000	0.000	0.000
493	A	1391	THR	0	0.016	0.007	30.131	-0.304	-0.304	0.000	0.000	0.000	0.000
494	A	1392	ARG	1	0.856	0.948	33.121	-9.096	-9.096	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:176:GLU)