FMO DATABASE

FMODB ID: QVZ8Y

Calculation Name: 4LCD-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LCD

Chain ID: A

ChEMBL ID:

UniProt ID: P39940

Base Structure: X-ray

Registration Date: 2023-09-23

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	424
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7962352.167294
FMO2-HF: Nuclear repulsion	7788935.135224
FMO2-HF: Total energy	-173417.03207
FMO2-MP2: Total energy	-173927.779775

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:383:VAL)

Summations of interaction energy for fragment #1(A:383:VAL)

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.
-4.509	0.198	2.601	-2.647	-4.658	-0.004

Interaction energy analysis for fragmet #1(A:383:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.066 / q_NPA : 0.015

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	385	GLN	0	-0.009	0.003	3.199	-3.000	-0.097	0.009	-1.327	-1.585	0.001
4	A	386	LEU	0	0.021	0.027	3.689	-0.274	0.200	0.002	-0.069	-0.407	0.000
5	A	387	GLY	0	0.025	0.033	6.227	0.110	0.110	0.000	0.000	0.000	0.000
6	A	388	PRO	0	-0.005	-0.005	5.594	-0.267	-0.267	0.000	0.000	0.000	0.000
7	A	389	LEU	0	0.004	-0.004	5.655	-0.265	-0.265	0.000	0.000	0.000	0.000
8	A	390	PRO	0	0.024	0.029	7.845	0.126	0.126	0.000	0.000	0.000	0.000
9	A	391	SER	0	0.018	-0.009	11.547	0.015	0.015	0.000	0.000	0.000	0.000
10	A	392	GLY	0	0.027	0.031	14.330	-0.026	-0.026	0.000	0.000	0.000	0.000
11	A	393	TRP	0	0.029	0.007	10.220	-0.074	-0.074	0.000	0.000	0.000	0.000
12	A	394	GLU	-1	-0.810	-0.879	9.932	-0.139	-0.139	0.000	0.000	0.000	0.000
13	A	395	MET	0	-0.075	-0.028	2.705	-0.637	-0.174	0.225	-0.108	-0.579	-0.001
14	A	396	ARG	1	0.830	0.899	7.735	0.288	0.288	0.000	0.000	0.000	0.000
15	A	397	LEU	0	0.025	0.012	7.120	-0.148	-0.148	0.000	0.000	0.000	0.000
16	A	398	THR	0	0.033	0.014	10.493	0.080	0.080	0.000	0.000	0.000	0.000
17	A	399	ASN	0	0.000	-0.014	14.035	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	400	THR	0	-0.006	-0.003	14.697	0.033	0.033	0.000	0.000	0.000	0.000
19	A	401	ALA	0	-0.005	0.001	10.742	-0.020	-0.020	0.000	0.000	0.000	0.000
20	A	402	ARG	1	0.894	0.964	9.688	0.524	0.524	0.000	0.000	0.000	0.000
21	A	403	VAL	0	0.017	0.006	4.582	0.045	0.109	-0.001	-0.002	-0.061	0.000
22	A	404	TYR	0	-0.047	-0.026	7.968	0.095	0.095	0.000	0.000	0.000	0.000
23	A	405	PHE	0	0.030	0.017	4.626	-0.160	-0.078	-0.001	-0.002	-0.078	0.000
24	A	406	VAL	0	0.005	-0.009	9.992	0.075	0.075	0.000	0.000	0.000	0.000
25	A	407	ASP	-1	-0.709	-0.823	12.540	-0.196	-0.196	0.000	0.000	0.000	0.000
26	A	408	HIS	0	-0.007	-0.011	14.275	0.031	0.031	0.000	0.000	0.000	0.000
27	A	409	ASN	0	-0.090	-0.047	16.182	0.055	0.055	0.000	0.000	0.000	0.000
28	A	410	THR	0	0.012	-0.018	18.339	0.021	0.021	0.000	0.000	0.000	0.000
29	A	411	LYS	1	0.824	0.922	19.492	0.085	0.085	0.000	0.000	0.000	0.000
30	A	412	THR	0	0.018	0.014	18.332	-0.006	-0.006	0.000	0.000	0.000	0.000
31	A	413	THR	0	-0.004	-0.009	14.700	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	414	THR	0	0.012	0.009	11.834	0.018	0.018	0.000	0.000	0.000	0.000
33	A	415	TRP	0	0.014	-0.013	11.167	-0.082	-0.082	0.000	0.000	0.000	0.000
34	A	416	ASP	-1	-0.792	-0.862	9.805	-0.636	-0.636	0.000	0.000	0.000	0.000
35	A	417	ASP	-1	-0.762	-0.860	4.651	-1.765	-1.711	-0.001	-0.007	-0.045	0.000
36	A	418	PRO	0	-0.005	0.006	7.574	0.082	0.082	0.000	0.000	0.000	0.000
37	A	419	ARG	1	0.748	0.827	2.116	1.155	1.822	2.368	-1.132	-1.903	-0.004
38	A	420	LEU	0	-0.084	-0.041	6.878	0.045	0.045	0.000	0.000	0.000	0.000
39	A	421	PRO	0	0.040	0.030	10.659	0.033	0.033	0.000	0.000	0.000	0.000
40	A	422	SER	0	-0.023	-0.017	13.151	-0.056	-0.056	0.000	0.000	0.000	0.000
41	A	423	SER	0	-0.039	-0.075	14.523	0.032	0.032	0.000	0.000	0.000	0.000
42	A	424	LEU	0	-0.018	0.004	15.878	0.029	0.029	0.000	0.000	0.000	0.000
43	A	425	ASP	-1	-0.891	-0.930	19.152	-0.226	-0.226	0.000	0.000	0.000	0.000
44	A	426	GLN	0	-0.019	-0.025	21.680	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	427	ASN	0	0.014	-0.006	24.344	0.011	0.011	0.000	0.000	0.000	0.000
46	A	428	VAL	0	0.010	0.030	22.169	0.011	0.011	0.000	0.000	0.000	0.000
47	A	429	PRO	0	0.029	0.003	25.139	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	430	GLN	0	-0.004	-0.021	22.146	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	431	TYR	0	0.050	0.027	23.079	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	432	LYS	1	0.954	0.977	21.828	0.163	0.163	0.000	0.000	0.000	0.000
51	A	433	ARG	1	0.868	0.945	19.153	0.226	0.226	0.000	0.000	0.000	0.000
52	A	434	ASP	-1	-0.822	-0.910	18.278	-0.258	-0.258	0.000	0.000	0.000	0.000
53	A	435	PHE	0	0.061	0.043	18.810	-0.018	-0.018	0.000	0.000	0.000	0.000
54	A	436	ARG	1	0.844	0.907	11.919	0.531	0.531	0.000	0.000	0.000	0.000
55	A	437	ARG	1	0.848	0.907	14.515	0.207	0.207	0.000	0.000	0.000	0.000
56	A	438	LYS	1	0.803	0.889	14.155	0.138	0.138	0.000	0.000	0.000	0.000
57	A	439	VAL	0	0.047	0.025	13.620	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	440	ILE	0	-0.067	-0.032	8.829	-0.039	-0.039	0.000	0.000	0.000	0.000
59	A	441	TYR	0	0.016	0.013	10.199	-0.050	-0.050	0.000	0.000	0.000	0.000
60	A	442	PHE	0	0.043	0.032	11.953	0.012	0.012	0.000	0.000	0.000	0.000
61	A	443	ARG	1	0.929	0.952	10.353	0.393	0.393	0.000	0.000	0.000	0.000
62	A	444	SER	0	-0.067	-0.040	7.726	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	445	GLN	0	0.021	0.021	8.868	0.143	0.143	0.000	0.000	0.000	0.000
64	A	446	PRO	0	-0.020	-0.026	10.917	0.023	0.023	0.000	0.000	0.000	0.000
65	A	447	ALA	0	0.032	0.025	12.342	0.026	0.026	0.000	0.000	0.000	0.000
66	A	448	LEU	0	0.023	0.022	13.663	0.009	0.009	0.000	0.000	0.000	0.000
67	A	449	ARG	1	0.832	0.918	8.267	-0.250	-0.250	0.000	0.000	0.000	0.000
68	A	450	ILE	0	-0.031	-0.013	12.557	0.032	0.032	0.000	0.000	0.000	0.000
69	A	451	LEU	0	0.011	0.014	13.417	0.088	0.088	0.000	0.000	0.000	0.000
70	A	452	PRO	0	-0.028	-0.030	14.395	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	453	GLY	0	0.021	0.021	16.509	-0.030	-0.030	0.000	0.000	0.000	0.000
72	A	454	GLN	0	-0.044	-0.041	19.117	-0.021	-0.021	0.000	0.000	0.000	0.000
73	A	455	LEU	0	0.046	0.032	21.877	0.005	0.005	0.000	0.000	0.000	0.000
74	A	456	HIS	0	-0.020	-0.012	24.558	-0.020	-0.020	0.000	0.000	0.000	0.000
75	A	457	ILE	0	0.005	0.013	26.511	0.000	0.000	0.000	0.000	0.000	0.000
76	A	458	LYS	1	0.829	0.907	29.460	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	459	VAL	0	0.036	0.029	32.248	0.000	0.000	0.000	0.000	0.000	0.000
78	A	460	ARG	1	0.884	0.913	34.743	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	461	ARG	1	0.837	0.884	33.106	0.010	0.010	0.000	0.000	0.000	0.000
80	A	462	LYS	1	0.912	0.948	36.821	0.001	0.001	0.000	0.000	0.000	0.000
81	A	463	ASN	0	-0.043	-0.023	38.909	0.000	0.000	0.000	0.000	0.000	0.000
82	A	464	ILE	0	0.022	0.025	31.905	0.002	0.002	0.000	0.000	0.000	0.000
83	A	465	PHE	0	0.079	0.043	35.130	0.002	0.002	0.000	0.000	0.000	0.000
84	A	466	GLU	-1	-0.782	-0.882	36.420	0.008	0.008	0.000	0.000	0.000	0.000
85	A	467	ASP	-1	-0.770	-0.847	36.112	0.017	0.017	0.000	0.000	0.000	0.000
86	A	468	ALA	0	0.011	-0.011	31.943	0.005	0.005	0.000	0.000	0.000	0.000
87	A	469	TYR	0	0.031	0.020	32.990	0.004	0.004	0.000	0.000	0.000	0.000
88	A	470	GLN	0	0.001	-0.008	34.941	0.005	0.005	0.000	0.000	0.000	0.000
89	A	471	GLU	-1	-0.808	-0.896	31.400	0.049	0.049	0.000	0.000	0.000	0.000
90	A	472	ILE	0	-0.033	-0.015	28.499	0.007	0.007	0.000	0.000	0.000	0.000
91	A	473	MET	0	0.020	0.025	30.556	0.004	0.004	0.000	0.000	0.000	0.000
92	A	474	ARG	1	0.747	0.893	30.576	-0.050	-0.050	0.000	0.000	0.000	0.000
93	A	475	GLN	0	-0.053	-0.030	27.899	0.011	0.011	0.000	0.000	0.000	0.000
94	A	476	THR	0	0.022	-0.008	25.697	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	477	PRO	0	0.065	0.019	24.217	0.000	0.000	0.000	0.000	0.000	0.000
96	A	478	GLU	-1	-0.858	-0.916	21.522	0.107	0.107	0.000	0.000	0.000	0.000
97	A	479	ASP	-1	-0.832	-0.911	21.629	0.127	0.127	0.000	0.000	0.000	0.000
98	A	480	LEU	0	-0.002	0.003	22.992	0.003	0.003	0.000	0.000	0.000	0.000
99	A	481	LYS	1	0.861	0.942	18.225	-0.057	-0.057	0.000	0.000	0.000	0.000
100	A	482	LYS	1	0.818	0.931	17.953	-0.136	-0.136	0.000	0.000	0.000	0.000
101	A	483	ARG	1	0.920	0.958	17.150	-0.112	-0.112	0.000	0.000	0.000	0.000
102	A	484	LEU	0	0.027	0.014	19.009	0.005	0.005	0.000	0.000	0.000	0.000
103	A	485	MET	0	-0.067	-0.033	21.820	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	486	ILE	0	0.009	0.004	24.397	0.003	0.003	0.000	0.000	0.000	0.000
105	A	487	LYS	1	0.833	0.929	27.131	-0.054	-0.054	0.000	0.000	0.000	0.000
106	A	488	PHE	0	0.019	0.012	30.134	0.000	0.000	0.000	0.000	0.000	0.000
107	A	489	ASP	-1	-0.917	-0.977	33.445	0.027	0.027	0.000	0.000	0.000	0.000
108	A	490	GLY	0	-0.051	-0.030	36.419	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	491	GLU	-1	-0.882	-0.918	34.836	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	492	GLU	-1	-0.832	-0.897	30.888	0.022	0.022	0.000	0.000	0.000	0.000
111	A	493	GLY	0	-0.049	-0.033	32.273	0.002	0.002	0.000	0.000	0.000	0.000
112	A	494	LEU	0	-0.119	-0.068	27.816	0.010	0.010	0.000	0.000	0.000	0.000
113	A	495	ASP	-1	-0.777	-0.893	26.735	0.019	0.019	0.000	0.000	0.000	0.000
114	A	496	TYR	0	0.012	-0.028	20.110	0.010	0.010	0.000	0.000	0.000	0.000
115	A	497	GLY	0	-0.011	0.003	20.458	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	498	GLY	0	0.048	0.001	21.369	-0.015	-0.015	0.000	0.000	0.000	0.000
117	A	499	VAL	0	0.073	0.052	23.611	-0.009	-0.009	0.000	0.000	0.000	0.000
118	A	500	SER	0	-0.069	-0.021	22.379	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	501	ARG	1	0.791	0.878	21.153	0.073	0.073	0.000	0.000	0.000	0.000
120	A	502	GLU	-1	-0.765	-0.865	24.859	-0.024	-0.024	0.000	0.000	0.000	0.000
121	A	503	PHE	0	-0.028	-0.015	26.975	0.002	0.002	0.000	0.000	0.000	0.000
122	A	504	PHE	0	0.011	-0.004	23.038	0.002	0.002	0.000	0.000	0.000	0.000
123	A	505	PHE	0	-0.010	0.031	27.651	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	506	LEU	0	0.016	0.003	29.750	0.002	0.002	0.000	0.000	0.000	0.000
125	A	507	LEU	0	-0.032	-0.003	30.061	0.002	0.002	0.000	0.000	0.000	0.000
126	A	508	SER	0	-0.023	-0.040	30.211	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	509	HIS	0	-0.009	-0.015	32.193	0.003	0.003	0.000	0.000	0.000	0.000
128	A	510	GLU	-1	-0.899	-0.926	35.300	-0.011	-0.011	0.000	0.000	0.000	0.000
129	A	511	MET	0	-0.086	-0.033	30.455	0.003	0.003	0.000	0.000	0.000	0.000
130	A	512	PHE	0	-0.014	-0.014	30.890	0.000	0.000	0.000	0.000	0.000	0.000
131	A	513	ASN	0	0.057	0.042	36.858	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	514	PRO	0	-0.006	-0.011	40.179	0.003	0.003	0.000	0.000	0.000	0.000
133	A	515	PHE	0	-0.058	-0.005	43.129	0.002	0.002	0.000	0.000	0.000	0.000
134	A	516	TYR	0	-0.058	-0.052	40.470	0.003	0.003	0.000	0.000	0.000	0.000
135	A	517	GLY	0	-0.002	0.006	43.579	0.002	0.002	0.000	0.000	0.000	0.000
136	A	518	LEU	0	-0.031	-0.024	38.770	0.000	0.000	0.000	0.000	0.000	0.000
137	A	519	PHE	0	0.013	-0.018	35.165	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	520	GLU	-1	-0.843	-0.921	40.901	-0.018	-0.018	0.000	0.000	0.000	0.000
139	A	521	TYR	0	0.014	-0.004	40.234	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	522	SER	0	-0.026	-0.025	41.776	0.001	0.001	0.000	0.000	0.000	0.000
141	A	523	ALA	0	-0.015	0.008	43.858	0.001	0.001	0.000	0.000	0.000	0.000
142	A	524	TYR	0	-0.030	-0.020	45.899	0.000	0.000	0.000	0.000	0.000	0.000
143	A	525	ASP	-1	-0.908	-0.956	46.553	-0.035	-0.035	0.000	0.000	0.000	0.000
144	A	526	ASN	0	0.019	-0.003	40.204	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	527	TYR	0	-0.030	-0.008	40.885	0.002	0.002	0.000	0.000	0.000	0.000
146	A	528	THR	0	-0.013	0.004	36.680	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	529	ILE	0	-0.053	-0.021	35.497	0.003	0.003	0.000	0.000	0.000	0.000
148	A	530	GLN	0	0.006	0.002	37.708	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	531	ILE	0	0.004	-0.011	35.892	0.002	0.002	0.000	0.000	0.000	0.000
150	A	532	ASN	0	0.030	0.032	39.836	0.001	0.001	0.000	0.000	0.000	0.000
151	A	533	PRO	0	0.014	0.010	43.438	0.002	0.002	0.000	0.000	0.000	0.000
152	A	534	ASN	0	0.006	0.000	45.699	0.003	0.003	0.000	0.000	0.000	0.000
153	A	535	SER	0	0.016	-0.008	43.347	0.001	0.001	0.000	0.000	0.000	0.000
154	A	536	GLY	0	-0.041	-0.023	45.365	0.002	0.002	0.000	0.000	0.000	0.000
155	A	537	ILE	0	-0.006	0.007	47.062	0.002	0.002	0.000	0.000	0.000	0.000
156	A	538	ASN	0	-0.015	0.005	44.291	0.003	0.003	0.000	0.000	0.000	0.000
157	A	539	PRO	0	0.029	-0.003	45.913	0.000	0.000	0.000	0.000	0.000	0.000
158	A	540	GLU	-1	-0.842	-0.917	42.628	0.015	0.015	0.000	0.000	0.000	0.000
159	A	541	HIS	0	0.023	0.037	41.554	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	542	LEU	0	0.003	0.005	39.510	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	543	ASN	0	-0.011	-0.018	37.599	0.001	0.001	0.000	0.000	0.000	0.000
162	A	544	TYR	0	-0.075	-0.054	36.523	0.001	0.001	0.000	0.000	0.000	0.000
163	A	545	PHE	0	-0.004	-0.004	35.860	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	546	LYS	1	0.836	0.918	31.151	-0.025	-0.025	0.000	0.000	0.000	0.000
165	A	547	PHE	0	0.005	-0.012	31.822	0.001	0.001	0.000	0.000	0.000	0.000
166	A	548	ILE	0	0.026	-0.006	31.276	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	549	GLY	0	0.032	0.019	30.108	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	550	ARG	1	0.720	0.823	27.548	-0.041	-0.041	0.000	0.000	0.000	0.000
169	A	551	VAL	0	-0.015	-0.012	26.487	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	552	VAL	0	0.019	0.002	26.287	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	553	GLY	0	0.021	0.010	23.664	-0.011	-0.011	0.000	0.000	0.000	0.000
172	A	554	LEU	0	-0.063	-0.028	22.111	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	555	GLY	0	0.075	0.040	21.721	0.001	0.001	0.000	0.000	0.000	0.000
174	A	556	VAL	0	0.036	0.020	19.374	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	557	PHE	0	-0.017	0.001	16.503	-0.024	-0.024	0.000	0.000	0.000	0.000
176	A	558	HIS	1	0.728	0.852	16.679	-0.030	-0.030	0.000	0.000	0.000	0.000
177	A	559	ARG	1	0.793	0.900	11.010	0.182	0.182	0.000	0.000	0.000	0.000
178	A	560	ARG	1	0.810	0.897	17.634	0.072	0.072	0.000	0.000	0.000	0.000
179	A	561	PHE	0	0.020	0.021	20.520	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	562	LEU	0	-0.005	0.005	24.035	0.010	0.010	0.000	0.000	0.000	0.000
181	A	563	ASP	-1	-0.753	-0.900	27.589	-0.066	-0.066	0.000	0.000	0.000	0.000
182	A	564	ALA	0	-0.042	-0.025	29.333	0.005	0.005	0.000	0.000	0.000	0.000
183	A	565	PHE	0	0.046	0.019	31.258	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	566	PHE	0	-0.017	-0.006	30.162	0.004	0.004	0.000	0.000	0.000	0.000
185	A	567	VAL	0	0.079	0.052	34.588	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	568	GLY	0	0.020	-0.003	33.601	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	569	ALA	0	0.048	0.010	33.408	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	570	LEU	0	0.004	0.009	32.463	0.002	0.002	0.000	0.000	0.000	0.000
189	A	571	TYR	0	-0.002	-0.030	28.650	0.001	0.001	0.000	0.000	0.000	0.000
190	A	572	LYS	1	0.808	0.888	29.447	0.053	0.053	0.000	0.000	0.000	0.000
191	A	573	MET	0	0.034	0.035	31.185	0.001	0.001	0.000	0.000	0.000	0.000
192	A	574	MET	0	-0.060	-0.031	26.898	0.003	0.003	0.000	0.000	0.000	0.000
193	A	575	LEU	0	-0.086	-0.022	24.771	-0.004	-0.004	0.000	0.000	0.000	0.000
194	A	576	ARG	1	0.792	0.859	27.987	0.023	0.023	0.000	0.000	0.000	0.000
195	A	577	LYS	1	0.820	0.920	27.709	0.089	0.089	0.000	0.000	0.000	0.000
196	A	578	LYS	1	0.850	0.915	32.335	0.035	0.035	0.000	0.000	0.000	0.000
197	A	579	VAL	0	0.012	0.019	36.154	-0.004	-0.004	0.000	0.000	0.000	0.000
198	A	580	VAL	0	-0.022	-0.020	38.406	0.002	0.002	0.000	0.000	0.000	0.000
199	A	581	LEU	0	0.059	0.021	41.004	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	582	GLN	0	-0.004	-0.008	40.308	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	583	ASP	-1	-0.782	-0.869	37.338	-0.051	-0.051	0.000	0.000	0.000	0.000
202	A	584	MET	0	-0.020	0.001	40.136	0.001	0.001	0.000	0.000	0.000	0.000
203	A	585	GLU	-1	-0.917	-0.923	42.251	-0.046	-0.046	0.000	0.000	0.000	0.000
204	A	586	GLY	0	-0.012	-0.011	40.488	0.000	0.000	0.000	0.000	0.000	0.000
205	A	587	VAL	0	-0.062	-0.026	40.612	0.001	0.001	0.000	0.000	0.000	0.000
206	A	588	ASP	-1	-0.769	-0.893	42.824	-0.023	-0.023	0.000	0.000	0.000	0.000
207	A	589	ALA	0	0.063	0.028	46.447	0.000	0.000	0.000	0.000	0.000	0.000
208	A	590	GLU	-1	-0.883	-0.927	47.547	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	591	VAL	0	0.008	-0.014	49.546	0.001	0.001	0.000	0.000	0.000	0.000
210	A	592	TYR	0	-0.068	-0.050	44.870	0.001	0.001	0.000	0.000	0.000	0.000
211	A	593	ASN	0	-0.021	-0.011	48.518	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	594	SER	0	-0.039	-0.016	51.356	0.001	0.001	0.000	0.000	0.000	0.000
213	A	595	LEU	0	-0.012	-0.018	48.767	0.001	0.001	0.000	0.000	0.000	0.000
214	A	596	ASN	0	-0.013	-0.011	48.243	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	597	TRP	0	0.022	0.019	50.733	0.000	0.000	0.000	0.000	0.000	0.000
216	A	598	MET	0	0.012	0.003	53.772	0.000	0.000	0.000	0.000	0.000	0.000
217	A	599	LEU	0	-0.023	-0.003	48.328	0.000	0.000	0.000	0.000	0.000	0.000
218	A	600	GLU	-1	-0.962	-0.965	52.788	-0.032	-0.032	0.000	0.000	0.000	0.000
219	A	601	ASN	0	-0.069	-0.045	54.910	0.001	0.001	0.000	0.000	0.000	0.000
220	A	602	SER	0	-0.017	-0.009	58.319	0.000	0.000	0.000	0.000	0.000	0.000
221	A	603	ILE	0	-0.013	0.005	57.330	0.000	0.000	0.000	0.000	0.000	0.000
222	A	604	ASP	-1	-0.774	-0.892	61.398	-0.016	-0.016	0.000	0.000	0.000	0.000
223	A	605	GLY	0	-0.058	-0.029	64.710	0.000	0.000	0.000	0.000	0.000	0.000
224	A	606	VAL	0	-0.110	-0.051	62.743	0.000	0.000	0.000	0.000	0.000	0.000
225	A	607	LEU	0	-0.034	-0.029	58.452	0.000	0.000	0.000	0.000	0.000	0.000
226	A	608	ASP	-1	-0.916	-0.952	62.841	-0.013	-0.013	0.000	0.000	0.000	0.000
227	A	609	LEU	0	-0.027	-0.006	56.780	0.000	0.000	0.000	0.000	0.000	0.000
228	A	610	THR	0	0.042	0.017	59.115	0.000	0.000	0.000	0.000	0.000	0.000
229	A	611	PHE	0	-0.049	-0.016	52.863	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	612	SER	0	-0.068	-0.040	54.535	0.001	0.001	0.000	0.000	0.000	0.000
231	A	613	ALA	0	0.023	0.010	52.153	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	614	ASP	-1	-0.839	-0.897	54.235	-0.010	-0.010	0.000	0.000	0.000	0.000
233	A	615	ASP	-1	-0.797	-0.875	50.155	-0.013	-0.013	0.000	0.000	0.000	0.000
234	A	616	GLU	-1	-0.870	-0.930	53.093	-0.009	-0.009	0.000	0.000	0.000	0.000
235	A	617	ARG	1	0.730	0.829	46.420	0.009	0.009	0.000	0.000	0.000	0.000
236	A	618	PHE	0	-0.033	-0.023	50.044	0.001	0.001	0.000	0.000	0.000	0.000
237	A	619	GLY	0	-0.025	0.002	55.053	0.001	0.001	0.000	0.000	0.000	0.000
238	A	620	GLU	-1	-1.001	-0.986	57.119	-0.003	-0.003	0.000	0.000	0.000	0.000
239	A	621	VAL	0	0.005	-0.009	56.482	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	622	VAL	0	-0.028	-0.009	54.687	0.001	0.001	0.000	0.000	0.000	0.000
241	A	623	THR	0	0.015	-0.006	55.112	0.000	0.000	0.000	0.000	0.000	0.000
242	A	624	VAL	0	-0.049	-0.015	51.208	0.001	0.001	0.000	0.000	0.000	0.000
243	A	625	ASP	-1	-0.827	-0.900	53.553	-0.009	-0.009	0.000	0.000	0.000	0.000
244	A	626	LEU	0	-0.013	-0.003	49.580	0.000	0.000	0.000	0.000	0.000	0.000
245	A	627	LYS	1	0.798	0.887	49.664	0.015	0.015	0.000	0.000	0.000	0.000
246	A	628	PRO	0	-0.020	-0.033	51.046	0.001	0.001	0.000	0.000	0.000	0.000
247	A	629	ASP	-1	-0.867	-0.923	54.183	-0.007	-0.007	0.000	0.000	0.000	0.000
248	A	630	GLY	0	0.037	0.032	55.476	0.000	0.000	0.000	0.000	0.000	0.000
249	A	631	ARG	1	0.806	0.866	56.451	0.007	0.007	0.000	0.000	0.000	0.000
250	A	632	ASN	0	-0.084	-0.056	59.083	0.000	0.000	0.000	0.000	0.000	0.000
251	A	633	ILE	0	-0.057	-0.006	56.871	0.000	0.000	0.000	0.000	0.000	0.000
252	A	634	GLU	-1	-0.843	-0.928	59.195	-0.012	-0.012	0.000	0.000	0.000	0.000
253	A	635	VAL	0	-0.070	-0.042	56.446	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	636	THR	0	0.038	0.016	59.120	0.000	0.000	0.000	0.000	0.000	0.000
255	A	637	ASP	-1	-0.782	-0.921	58.694	-0.022	-0.022	0.000	0.000	0.000	0.000
256	A	638	GLY	0	-0.061	-0.025	57.856	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	639	ASN	0	-0.008	0.016	56.180	0.000	0.000	0.000	0.000	0.000	0.000
258	A	640	LYS	1	0.797	0.914	54.350	0.024	0.024	0.000	0.000	0.000	0.000
259	A	641	LYS	1	0.856	0.912	50.339	0.028	0.028	0.000	0.000	0.000	0.000
260	A	642	GLU	-1	-0.808	-0.893	49.646	-0.019	-0.019	0.000	0.000	0.000	0.000
261	A	643	TYR	0	0.027	0.023	49.972	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	644	VAL	0	0.062	0.029	48.149	0.000	0.000	0.000	0.000	0.000	0.000
263	A	645	GLU	-1	-0.845	-0.902	42.780	-0.035	-0.035	0.000	0.000	0.000	0.000
264	A	646	LEU	0	-0.028	-0.022	45.534	0.000	0.000	0.000	0.000	0.000	0.000
265	A	647	TYR	0	0.065	0.026	46.958	0.000	0.000	0.000	0.000	0.000	0.000
266	A	648	THR	0	-0.045	-0.043	42.769	0.000	0.000	0.000	0.000	0.000	0.000
267	A	649	GLN	0	-0.079	-0.036	41.112	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	650	TRP	0	0.070	0.034	43.215	0.000	0.000	0.000	0.000	0.000	0.000
269	A	651	ARG	1	0.794	0.882	45.135	0.023	0.023	0.000	0.000	0.000	0.000
270	A	652	ILE	0	-0.026	-0.008	39.542	0.000	0.000	0.000	0.000	0.000	0.000
271	A	653	VAL	0	-0.017	-0.014	38.312	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	654	ASP	-1	-0.896	-0.954	40.777	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	655	ARG	1	0.785	0.893	43.351	0.018	0.018	0.000	0.000	0.000	0.000
274	A	656	VAL	0	0.029	0.008	40.153	0.002	0.002	0.000	0.000	0.000	0.000
275	A	657	GLN	0	0.011	0.014	39.902	0.000	0.000	0.000	0.000	0.000	0.000
276	A	658	GLU	-1	-0.835	-0.904	39.096	0.003	0.003	0.000	0.000	0.000	0.000
277	A	659	GLN	0	0.035	0.016	38.941	0.002	0.002	0.000	0.000	0.000	0.000
278	A	660	PHE	0	0.042	0.007	31.919	0.000	0.000	0.000	0.000	0.000	0.000
279	A	661	LYS	1	0.809	0.889	34.486	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	662	ALA	0	0.005	0.000	34.326	0.002	0.002	0.000	0.000	0.000	0.000
281	A	663	PHE	0	0.011	0.008	30.266	0.002	0.002	0.000	0.000	0.000	0.000
282	A	664	MET	0	-0.011	-0.002	27.806	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	665	ASP	-1	-0.887	-0.920	29.370	0.019	0.019	0.000	0.000	0.000	0.000
284	A	666	GLY	0	-0.019	-0.004	29.609	0.005	0.005	0.000	0.000	0.000	0.000
285	A	667	PHE	0	-0.002	-0.003	23.776	0.000	0.000	0.000	0.000	0.000	0.000
286	A	668	ASN	0	-0.011	-0.036	25.074	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	669	GLU	-1	-0.815	-0.857	24.649	0.041	0.041	0.000	0.000	0.000	0.000
288	A	670	LEU	0	-0.065	-0.048	21.589	0.013	0.013	0.000	0.000	0.000	0.000
289	A	671	ILE	0	-0.053	-0.028	19.576	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	672	PRO	0	0.015	0.015	19.203	0.001	0.001	0.000	0.000	0.000	0.000
291	A	673	GLU	-1	-0.690	-0.798	21.882	-0.043	-0.043	0.000	0.000	0.000	0.000
292	A	674	ASP	-1	-0.880	-0.945	20.950	-0.029	-0.029	0.000	0.000	0.000	0.000
293	A	675	LEU	0	-0.071	-0.036	16.254	-0.017	-0.017	0.000	0.000	0.000	0.000
294	A	676	VAL	0	0.020	0.002	19.312	-0.026	-0.026	0.000	0.000	0.000	0.000
295	A	677	THR	0	-0.015	-0.029	21.548	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	678	VAL	0	-0.094	-0.024	17.630	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	679	PHE	0	-0.058	-0.038	17.312	-0.025	-0.025	0.000	0.000	0.000	0.000
298	A	680	ASP	-1	-0.820	-0.903	22.523	-0.114	-0.114	0.000	0.000	0.000	0.000
299	A	681	GLU	-1	-0.720	-0.880	25.857	-0.087	-0.087	0.000	0.000	0.000	0.000
300	A	682	ARG	1	0.881	0.938	26.164	0.123	0.123	0.000	0.000	0.000	0.000
301	A	683	GLU	-1	-0.843	-0.909	22.490	-0.176	-0.176	0.000	0.000	0.000	0.000
302	A	684	LEU	0	0.000	0.001	23.434	-0.009	-0.009	0.000	0.000	0.000	0.000
303	A	685	GLU	-1	-0.829	-0.884	24.796	-0.076	-0.076	0.000	0.000	0.000	0.000
304	A	686	LEU	0	-0.019	-0.020	23.727	-0.002	-0.002	0.000	0.000	0.000	0.000
305	A	687	LEU	0	-0.114	-0.047	18.528	-0.011	-0.011	0.000	0.000	0.000	0.000
306	A	688	ILE	0	-0.013	-0.012	22.132	0.000	0.000	0.000	0.000	0.000	0.000
307	A	689	GLY	0	0.044	0.023	24.750	0.006	0.006	0.000	0.000	0.000	0.000
308	A	690	GLY	0	-0.049	-0.011	24.200	0.002	0.002	0.000	0.000	0.000	0.000
309	A	691	ILE	0	-0.060	-0.037	25.053	0.002	0.002	0.000	0.000	0.000	0.000
310	A	692	ALA	0	0.047	0.023	27.742	0.000	0.000	0.000	0.000	0.000	0.000
311	A	693	GLU	-1	-0.900	-0.950	30.882	-0.072	-0.072	0.000	0.000	0.000	0.000
312	A	694	ILE	0	-0.042	-0.020	30.207	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	695	ASP	-1	-0.855	-0.931	29.846	-0.104	-0.104	0.000	0.000	0.000	0.000
314	A	696	ILE	0	0.022	-0.006	30.870	-0.005	-0.005	0.000	0.000	0.000	0.000
315	A	697	GLU	-1	-0.819	-0.893	32.673	-0.091	-0.091	0.000	0.000	0.000	0.000
316	A	698	ASP	-1	-0.823	-0.884	26.032	-0.157	-0.157	0.000	0.000	0.000	0.000
317	A	699	TRP	0	0.014	-0.002	28.038	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	700	LYS	1	0.867	0.929	29.043	0.083	0.083	0.000	0.000	0.000	0.000
319	A	701	LYS	1	0.771	0.872	27.823	0.113	0.113	0.000	0.000	0.000	0.000
320	A	702	HIS	0	-0.111	-0.059	23.713	-0.021	-0.021	0.000	0.000	0.000	0.000
321	A	703	THR	0	-0.016	-0.012	25.524	0.001	0.001	0.000	0.000	0.000	0.000
322	A	704	ASP	-1	-0.849	-0.902	23.605	-0.147	-0.147	0.000	0.000	0.000	0.000
323	A	705	TYR	0	0.044	0.013	27.182	0.011	0.011	0.000	0.000	0.000	0.000
324	A	706	ARG	1	0.787	0.860	26.831	0.062	0.062	0.000	0.000	0.000	0.000
325	A	707	GLY	0	0.028	0.009	31.034	0.005	0.005	0.000	0.000	0.000	0.000
326	A	708	TYR	0	-0.059	-0.052	33.779	0.005	0.005	0.000	0.000	0.000	0.000
327	A	709	GLN	0	-0.017	-0.006	33.975	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	710	GLU	-1	-0.871	-0.947	31.375	-0.086	-0.086	0.000	0.000	0.000	0.000
329	A	711	SER	0	-0.035	-0.017	35.015	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	712	ASP	-1	-0.807	-0.891	38.219	-0.049	-0.049	0.000	0.000	0.000	0.000
331	A	713	GLU	-1	-0.820	-0.898	40.101	-0.047	-0.047	0.000	0.000	0.000	0.000
332	A	714	VAL	0	-0.003	0.003	39.595	-0.001	-0.001	0.000	0.000	0.000	0.000
333	A	715	ILE	0	-0.001	0.008	35.040	0.000	0.000	0.000	0.000	0.000	0.000
334	A	716	GLN	0	-0.049	-0.036	38.070	-0.005	-0.005	0.000	0.000	0.000	0.000
335	A	717	TRP	0	-0.063	-0.044	40.394	0.000	0.000	0.000	0.000	0.000	0.000
336	A	718	PHE	0	0.062	0.027	33.564	0.001	0.001	0.000	0.000	0.000	0.000
337	A	719	TRP	0	0.025	0.004	31.293	0.000	0.000	0.000	0.000	0.000	0.000
338	A	720	LYS	1	0.840	0.940	37.993	0.043	0.043	0.000	0.000	0.000	0.000
339	A	721	ALA	0	-0.015	-0.012	40.578	0.001	0.001	0.000	0.000	0.000	0.000
340	A	722	VAL	0	0.020	0.004	35.051	0.001	0.001	0.000	0.000	0.000	0.000
341	A	723	SER	0	-0.076	-0.052	38.419	-0.002	-0.002	0.000	0.000	0.000	0.000
342	A	724	GLU	-1	-0.849	-0.893	40.152	-0.042	-0.042	0.000	0.000	0.000	0.000
343	A	725	TRP	0	-0.036	-0.007	38.106	0.001	0.001	0.000	0.000	0.000	0.000
344	A	726	ASP	-1	-0.801	-0.892	40.437	-0.049	-0.049	0.000	0.000	0.000	0.000
345	A	727	ASN	0	0.003	-0.020	34.993	-0.006	-0.006	0.000	0.000	0.000	0.000
346	A	728	GLU	-1	-0.773	-0.888	36.379	-0.056	-0.056	0.000	0.000	0.000	0.000
347	A	729	GLN	0	-0.031	-0.010	37.830	0.000	0.000	0.000	0.000	0.000	0.000
348	A	730	ARG	1	0.847	0.935	34.585	0.064	0.064	0.000	0.000	0.000	0.000
349	A	731	ALA	0	0.035	0.016	33.047	-0.002	-0.002	0.000	0.000	0.000	0.000
350	A	732	ARG	1	0.786	0.865	33.375	0.038	0.038	0.000	0.000	0.000	0.000
351	A	733	LEU	0	0.002	0.008	33.681	0.001	0.001	0.000	0.000	0.000	0.000
352	A	734	LEU	0	-0.016	0.006	27.647	0.000	0.000	0.000	0.000	0.000	0.000
353	A	735	GLN	0	0.033	0.023	29.968	0.002	0.002	0.000	0.000	0.000	0.000
354	A	736	PHE	0	0.013	0.004	31.280	0.002	0.002	0.000	0.000	0.000	0.000
355	A	737	THR	0	-0.031	-0.037	29.827	0.001	0.001	0.000	0.000	0.000	0.000
356	A	738	THR	0	-0.068	-0.041	25.601	-0.003	-0.003	0.000	0.000	0.000	0.000
357	A	739	GLY	0	0.006	0.003	26.355	0.001	0.001	0.000	0.000	0.000	0.000
358	A	740	THR	0	-0.040	-0.031	25.305	0.004	0.004	0.000	0.000	0.000	0.000
359	A	741	SER	0	0.017	0.014	28.646	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	742	ARG	1	0.813	0.940	26.149	0.067	0.067	0.000	0.000	0.000	0.000
361	A	743	ILE	0	0.002	0.008	24.616	-0.006	-0.006	0.000	0.000	0.000	0.000
362	A	744	PRO	0	-0.013	-0.014	19.819	-0.003	-0.003	0.000	0.000	0.000	0.000
363	A	745	VAL	0	0.072	0.038	21.141	0.003	0.003	0.000	0.000	0.000	0.000
364	A	746	ASN	0	-0.101	-0.064	16.931	0.021	0.021	0.000	0.000	0.000	0.000
365	A	747	GLY	0	0.040	0.032	21.035	-0.003	-0.003	0.000	0.000	0.000	0.000
366	A	748	PHE	0	0.042	-0.005	22.240	-0.013	-0.013	0.000	0.000	0.000	0.000
367	A	749	LYS	1	0.803	0.904	17.561	0.300	0.300	0.000	0.000	0.000	0.000
368	A	750	ASP	-1	-0.816	-0.884	16.331	-0.352	-0.352	0.000	0.000	0.000	0.000
369	A	751	LEU	0	0.015	0.027	18.610	-0.003	-0.003	0.000	0.000	0.000	0.000
370	A	752	GLN	0	-0.008	-0.005	15.192	-0.006	-0.006	0.000	0.000	0.000	0.000
371	A	753	GLY	0	0.057	0.041	18.415	0.021	0.021	0.000	0.000	0.000	0.000
372	A	754	SER	0	-0.061	-0.050	19.505	0.005	0.005	0.000	0.000	0.000	0.000
373	A	755	ASP	-1	-0.913	-0.940	16.309	-0.075	-0.075	0.000	0.000	0.000	0.000
374	A	756	GLY	0	0.047	0.009	14.075	-0.008	-0.008	0.000	0.000	0.000	0.000
375	A	757	PRO	0	-0.011	0.006	13.210	0.024	0.024	0.000	0.000	0.000	0.000
376	A	758	ARG	1	0.747	0.857	16.194	0.116	0.116	0.000	0.000	0.000	0.000
377	A	759	ARG	1	0.916	0.964	19.819	0.186	0.186	0.000	0.000	0.000	0.000
378	A	760	PHE	0	0.077	0.054	22.451	0.011	0.011	0.000	0.000	0.000	0.000
379	A	761	THR	0	-0.045	-0.023	25.095	-0.004	-0.004	0.000	0.000	0.000	0.000
380	A	762	ILE	0	0.023	0.019	27.687	0.007	0.007	0.000	0.000	0.000	0.000
381	A	763	GLU	-1	-0.816	-0.898	30.076	-0.053	-0.053	0.000	0.000	0.000	0.000
382	A	764	LYS	1	0.789	0.912	32.763	0.051	0.051	0.000	0.000	0.000	0.000
383	A	765	ALA	0	-0.011	-0.004	35.108	0.003	0.003	0.000	0.000	0.000	0.000
384	A	766	GLY	0	0.028	0.002	37.034	0.000	0.000	0.000	0.000	0.000	0.000
385	A	767	GLU	-1	-0.856	-0.909	40.353	-0.018	-0.018	0.000	0.000	0.000	0.000
386	A	768	VAL	0	0.014	0.000	43.923	0.000	0.000	0.000	0.000	0.000	0.000
387	A	769	GLN	0	-0.004	-0.020	45.827	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	770	GLN	0	-0.041	-0.029	41.368	-0.001	-0.001	0.000	0.000	0.000	0.000
389	A	771	LEU	0	0.069	0.047	41.144	-0.002	-0.002	0.000	0.000	0.000	0.000
390	A	772	PRO	0	0.009	0.000	37.385	0.001	0.001	0.000	0.000	0.000	0.000
391	A	773	LYS	1	0.831	0.931	35.665	0.030	0.030	0.000	0.000	0.000	0.000
392	A	774	SER	0	-0.009	-0.010	31.473	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	775	HIS	0	-0.034	-0.023	27.821	0.007	0.007	0.000	0.000	0.000	0.000
394	A	776	THR	0	0.057	0.030	26.950	-0.006	-0.006	0.000	0.000	0.000	0.000
395	A	777	CYS	0	-0.034	-0.013	23.234	-0.004	-0.004	0.000	0.000	0.000	0.000
396	A	778	PHE	0	-0.035	-0.027	22.023	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	779	ASN	0	-0.011	-0.008	22.051	0.001	0.001	0.000	0.000	0.000	0.000
398	A	780	ARG	1	0.840	0.915	25.555	0.040	0.040	0.000	0.000	0.000	0.000
399	A	781	VAL	0	0.034	0.008	28.296	0.006	0.006	0.000	0.000	0.000	0.000
400	A	782	ASP	-1	-0.836	-0.876	32.113	-0.040	-0.040	0.000	0.000	0.000	0.000
401	A	783	LEU	0	0.045	0.008	34.383	0.004	0.004	0.000	0.000	0.000	0.000
402	A	784	PRO	0	0.004	0.022	37.149	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	785	GLN	0	0.048	0.019	40.461	-0.004	-0.004	0.000	0.000	0.000	0.000
404	A	786	TYR	0	-0.051	-0.062	40.837	0.001	0.001	0.000	0.000	0.000	0.000
405	A	787	VAL	0	0.013	-0.001	44.910	-0.001	-0.001	0.000	0.000	0.000	0.000
406	A	788	ASP	-1	-0.850	-0.896	47.899	-0.029	-0.029	0.000	0.000	0.000	0.000
407	A	789	TYR	0	-0.003	-0.026	43.832	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	790	ASP	-1	-0.854	-0.930	46.403	-0.033	-0.033	0.000	0.000	0.000	0.000
409	A	791	SER	0	-0.083	-0.067	48.289	0.000	0.000	0.000	0.000	0.000	0.000
410	A	792	MET	0	-0.026	-0.002	41.787	0.000	0.000	0.000	0.000	0.000	0.000
411	A	793	LYS	1	0.894	0.941	43.539	0.041	0.041	0.000	0.000	0.000	0.000
412	A	794	GLN	0	0.021	0.025	44.537	0.001	0.001	0.000	0.000	0.000	0.000
413	A	795	LYS	1	0.838	0.933	43.553	0.024	0.024	0.000	0.000	0.000	0.000
414	A	796	LEU	0	0.020	-0.003	37.436	0.001	0.001	0.000	0.000	0.000	0.000
415	A	797	THR	0	-0.017	-0.025	40.486	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	798	LEU	0	-0.029	-0.008	42.329	0.000	0.000	0.000	0.000	0.000	0.000
417	A	799	ALA	0	0.001	0.005	39.040	0.001	0.001	0.000	0.000	0.000	0.000
418	A	800	VAL	0	0.002	0.022	36.803	0.001	0.001	0.000	0.000	0.000	0.000
419	A	801	GLU	-1	-0.794	-0.870	38.996	-0.033	-0.033	0.000	0.000	0.000	0.000
420	A	802	GLU	-1	-1.000	-0.992	42.068	-0.014	-0.014	0.000	0.000	0.000	0.000
421	A	803	THR	0	-0.082	-0.053	36.637	0.003	0.003	0.000	0.000	0.000	0.000
422	A	804	ILE	0	-0.029	-0.020	33.918	0.001	0.001	0.000	0.000	0.000	0.000
423	A	805	GLY	0	0.048	0.056	38.313	-0.003	-0.003	0.000	0.000	0.000	0.000
424	A	806	PHE	0	-0.072	-0.047	36.066	0.001	0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:383:VAL)