FMO DATABASE

FMODB ID: 5NJ2Z

Calculation Name: 1PXY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1PXY

Chain ID: A

ChEMBL ID:

UniProt ID: Q7G188

Base Structure: X-ray

Registration Date: 2023-09-27

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

DOI:

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	470
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8941923.527787
FMO2-HF: Nuclear repulsion	8754506.247024
FMO2-HF: Total energy	-187417.280763
FMO2-MP2: Total energy	-187964.397118

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:124:SER)

Summations of interaction energy for fragment #1(A:124:SER)

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.
-0.817	1.916	0.008	-1.2	-1.54	0.003

Interaction energy analysis for fragmet #1(A:124:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.024 / q_NPA : -0.002

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	126	LYS	1	0.858	0.927	3.298	-2.878	-0.328	0.010	-1.181	-1.379	0.003
4	A	127	GLY	0	0.057	0.031	4.525	-0.157	-0.031	-0.001	-0.013	-0.111	0.000
5	A	128	PRO	0	0.030	0.007	5.111	0.572	0.572	0.000	0.000	0.000	0.000
6	A	129	PHE	0	-0.001	-0.007	7.304	0.420	0.420	0.000	0.000	0.000	0.000
7	A	130	VAL	0	-0.002	0.016	9.137	0.165	0.165	0.000	0.000	0.000	0.000
8	A	131	GLN	0	0.030	0.011	10.694	0.137	0.137	0.000	0.000	0.000	0.000
9	A	132	HIS	0	0.008	0.009	12.116	0.017	0.017	0.000	0.000	0.000	0.000
10	A	133	ILE	0	-0.003	-0.011	12.884	0.063	0.063	0.000	0.000	0.000	0.000
11	A	134	ASN	0	-0.004	-0.004	14.341	0.068	0.068	0.000	0.000	0.000	0.000
12	A	135	ARG	1	0.792	0.866	16.419	0.271	0.271	0.000	0.000	0.000	0.000
13	A	136	TYR	0	-0.008	0.001	17.324	0.011	0.011	0.000	0.000	0.000	0.000
14	A	137	LEU	0	-0.013	-0.007	18.772	0.020	0.020	0.000	0.000	0.000	0.000
15	A	138	GLY	0	0.036	0.028	20.775	0.021	0.021	0.000	0.000	0.000	0.000
16	A	139	ASP	-1	-0.876	-0.937	21.779	-0.086	-0.086	0.000	0.000	0.000	0.000
17	A	140	ASP	-1	-0.775	-0.877	24.230	-0.015	-0.015	0.000	0.000	0.000	0.000
18	A	141	PRO	0	-0.051	-0.040	25.941	0.007	0.007	0.000	0.000	0.000	0.000
19	A	142	PHE	0	-0.024	-0.003	25.032	0.004	0.004	0.000	0.000	0.000	0.000
20	A	143	LEU	0	-0.006	-0.027	20.900	0.009	0.009	0.000	0.000	0.000	0.000
21	A	144	LYS	1	0.887	0.958	22.982	0.036	0.036	0.000	0.000	0.000	0.000
22	A	145	GLN	0	0.000	0.001	24.700	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	146	PHE	0	-0.051	-0.024	20.894	0.006	0.006	0.000	0.000	0.000	0.000
24	A	147	LEU	0	-0.057	0.021	17.691	0.008	0.008	0.000	0.000	0.000	0.000
25	A	148	PRO	0	0.018	-0.003	17.179	-0.003	-0.003	0.000	0.000	0.000	0.000
26	A	149	LEU	0	-0.008	-0.016	14.250	0.032	0.032	0.000	0.000	0.000	0.000
27	A	150	ASP	-1	-0.769	-0.910	12.686	0.017	0.017	0.000	0.000	0.000	0.000
28	A	151	PRO	0	-0.034	-0.013	8.472	0.089	0.089	0.000	0.000	0.000	0.000
29	A	152	HIS	0	0.013	0.005	7.855	0.153	0.153	0.000	0.000	0.000	0.000
30	A	153	SER	0	-0.023	0.013	9.591	0.142	0.142	0.000	0.000	0.000	0.000
31	A	154	ASN	0	-0.009	-0.032	10.407	0.199	0.199	0.000	0.000	0.000	0.000
32	A	155	GLN	0	0.085	0.038	12.390	-0.018	-0.018	0.000	0.000	0.000	0.000
33	A	156	LEU	0	0.025	0.024	9.592	-0.022	-0.022	0.000	0.000	0.000	0.000
34	A	157	TYR	0	-0.014	-0.030	7.244	0.034	0.034	0.000	0.000	0.000	0.000
35	A	158	GLU	-1	-0.803	-0.887	13.893	0.215	0.215	0.000	0.000	0.000	0.000
36	A	159	LEU	0	-0.026	0.006	16.815	-0.030	-0.030	0.000	0.000	0.000	0.000
37	A	160	VAL	0	-0.035	-0.019	14.801	-0.027	-0.027	0.000	0.000	0.000	0.000
38	A	161	LYS	1	0.851	0.924	17.716	-0.260	-0.260	0.000	0.000	0.000	0.000
39	A	162	ASP	-1	-0.789	-0.895	20.168	0.080	0.080	0.000	0.000	0.000	0.000
40	A	163	GLY	0	0.050	0.026	21.419	-0.012	-0.012	0.000	0.000	0.000	0.000
41	A	164	VAL	0	-0.002	-0.002	22.463	-0.012	-0.012	0.000	0.000	0.000	0.000
42	A	165	LEU	0	0.022	0.021	16.018	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	166	LEU	0	0.047	0.004	15.111	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	167	CYS	0	-0.038	-0.007	19.064	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	168	LYS	1	0.832	0.885	22.195	0.006	0.006	0.000	0.000	0.000	0.000
46	A	169	LEU	0	-0.014	-0.004	14.903	-0.013	-0.013	0.000	0.000	0.000	0.000
47	A	170	ILE	0	0.011	-0.003	19.616	-0.024	-0.024	0.000	0.000	0.000	0.000
48	A	171	ASN	0	-0.052	-0.026	21.195	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	172	VAL	0	-0.018	-0.004	19.864	-0.008	-0.008	0.000	0.000	0.000	0.000
50	A	173	ALA	0	-0.062	-0.031	19.005	-0.019	-0.019	0.000	0.000	0.000	0.000
51	A	174	VAL	0	0.002	-0.010	20.893	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	175	PRO	0	0.037	0.038	24.400	0.015	0.015	0.000	0.000	0.000	0.000
53	A	176	GLY	0	-0.018	-0.010	27.121	0.002	0.002	0.000	0.000	0.000	0.000
54	A	177	THR	0	-0.055	-0.031	25.171	0.005	0.005	0.000	0.000	0.000	0.000
55	A	178	ILE	0	-0.062	-0.040	24.230	0.007	0.007	0.000	0.000	0.000	0.000
56	A	179	ASP	-1	-0.769	-0.857	28.522	-0.019	-0.019	0.000	0.000	0.000	0.000
57	A	180	GLU	-1	-0.775	-0.898	26.643	-0.022	-0.022	0.000	0.000	0.000	0.000
58	A	181	ARG	1	0.821	0.897	30.227	0.018	0.018	0.000	0.000	0.000	0.000
59	A	182	ALA	0	-0.050	-0.025	31.706	0.003	0.003	0.000	0.000	0.000	0.000
60	A	183	ILE	0	-0.011	0.009	26.188	0.005	0.005	0.000	0.000	0.000	0.000
61	A	184	ASN	0	-0.056	-0.028	29.469	-0.007	-0.007	0.000	0.000	0.000	0.000
62	A	185	THR	0	0.017	0.003	27.906	0.005	0.005	0.000	0.000	0.000	0.000
63	A	186	LYS	1	0.841	0.913	29.921	-0.035	-0.035	0.000	0.000	0.000	0.000
64	A	187	ARG	1	0.914	0.945	29.482	-0.017	-0.017	0.000	0.000	0.000	0.000
65	A	188	VAL	0	0.031	0.025	29.093	0.006	0.006	0.000	0.000	0.000	0.000
66	A	189	LEU	0	-0.008	-0.001	26.902	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	190	ASN	0	-0.032	-0.017	30.118	0.002	0.002	0.000	0.000	0.000	0.000
68	A	191	PRO	0	0.051	0.009	29.064	0.002	0.002	0.000	0.000	0.000	0.000
69	A	192	TRP	0	0.027	0.009	29.367	0.003	0.003	0.000	0.000	0.000	0.000
70	A	193	GLU	-1	-0.789	-0.889	30.622	0.034	0.034	0.000	0.000	0.000	0.000
71	A	194	ARG	1	0.843	0.921	23.838	-0.097	-0.097	0.000	0.000	0.000	0.000
72	A	195	ASN	0	0.040	0.019	25.954	0.009	0.009	0.000	0.000	0.000	0.000
73	A	196	GLU	-1	-0.829	-0.898	27.344	0.027	0.027	0.000	0.000	0.000	0.000
74	A	197	ASN	0	-0.019	0.007	24.993	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	198	HIS	0	0.052	0.025	20.818	-0.011	-0.011	0.000	0.000	0.000	0.000
76	A	199	THR	0	-0.034	-0.018	23.635	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	200	LEU	0	-0.019	-0.014	26.209	-0.006	-0.006	0.000	0.000	0.000	0.000
78	A	201	CYS	0	-0.024	0.003	20.105	-0.012	-0.012	0.000	0.000	0.000	0.000
79	A	202	LEU	0	0.028	0.004	19.768	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	203	ASN	0	-0.030	-0.019	22.532	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	204	SER	0	-0.020	-0.026	24.329	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	205	ALA	0	0.026	0.008	19.701	-0.012	-0.012	0.000	0.000	0.000	0.000
83	A	206	LYS	1	0.882	0.949	21.730	-0.023	-0.023	0.000	0.000	0.000	0.000
84	A	207	ALA	0	-0.053	-0.025	23.720	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	208	VAL	0	0.010	0.008	21.226	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	209	GLY	0	-0.023	-0.006	22.436	-0.014	-0.014	0.000	0.000	0.000	0.000
87	A	210	CYS	0	-0.061	-0.011	18.081	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	211	SER	0	-0.008	-0.009	17.500	0.015	0.015	0.000	0.000	0.000	0.000
89	A	212	VAL	0	0.014	-0.013	17.324	0.012	0.012	0.000	0.000	0.000	0.000
90	A	213	VAL	0	-0.005	-0.005	19.209	0.011	0.011	0.000	0.000	0.000	0.000
91	A	214	ASN	0	0.005	0.006	15.604	-0.014	-0.014	0.000	0.000	0.000	0.000
92	A	215	ILE	0	-0.057	-0.019	14.982	0.018	0.018	0.000	0.000	0.000	0.000
93	A	216	GLY	0	0.071	0.045	18.804	-0.018	-0.018	0.000	0.000	0.000	0.000
94	A	217	THR	0	-0.006	-0.034	20.649	0.018	0.018	0.000	0.000	0.000	0.000
95	A	218	GLN	0	0.040	0.007	22.374	0.007	0.007	0.000	0.000	0.000	0.000
96	A	219	ASP	-1	-0.813	-0.901	17.184	0.175	0.175	0.000	0.000	0.000	0.000
97	A	220	LEU	0	-0.047	-0.016	16.387	0.045	0.045	0.000	0.000	0.000	0.000
98	A	221	ALA	0	-0.035	-0.011	18.461	0.014	0.014	0.000	0.000	0.000	0.000
99	A	222	GLU	-1	-0.876	-0.912	18.384	0.194	0.194	0.000	0.000	0.000	0.000
100	A	223	GLY	0	0.017	0.013	15.697	0.018	0.018	0.000	0.000	0.000	0.000
101	A	224	ARG	1	0.801	0.869	13.593	-0.117	-0.117	0.000	0.000	0.000	0.000
102	A	225	PRO	0	0.093	0.042	8.037	-0.017	-0.017	0.000	0.000	0.000	0.000
103	A	226	HIS	0	-0.006	-0.005	8.411	0.168	0.168	0.000	0.000	0.000	0.000
104	A	227	LEU	0	-0.021	-0.006	9.449	-0.128	-0.128	0.000	0.000	0.000	0.000
105	A	228	VAL	0	0.013	0.004	11.183	-0.069	-0.069	0.000	0.000	0.000	0.000
106	A	229	LEU	0	-0.013	-0.010	4.855	-0.121	-0.064	-0.001	-0.006	-0.050	0.000
107	A	230	GLY	0	0.048	0.026	8.724	-0.227	-0.227	0.000	0.000	0.000	0.000
108	A	231	LEU	0	-0.003	0.001	10.153	-0.123	-0.123	0.000	0.000	0.000	0.000
109	A	232	ILE	0	0.017	-0.009	10.785	-0.067	-0.067	0.000	0.000	0.000	0.000
110	A	233	SER	0	0.005	0.012	8.759	-0.105	-0.105	0.000	0.000	0.000	0.000
111	A	234	GLN	0	-0.025	-0.013	10.764	-0.092	-0.092	0.000	0.000	0.000	0.000
112	A	235	LEU	0	0.032	0.018	14.230	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	236	ILE	0	0.023	0.025	12.109	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	237	LYS	1	0.894	0.957	14.010	0.382	0.382	0.000	0.000	0.000	0.000
115	A	238	ILE	0	-0.030	-0.017	15.644	0.007	0.007	0.000	0.000	0.000	0.000
116	A	239	GLN	0	0.046	0.039	17.882	0.002	0.002	0.000	0.000	0.000	0.000
117	A	240	LEU	0	-0.041	-0.013	15.525	0.002	0.002	0.000	0.000	0.000	0.000
118	A	241	LEU	0	-0.055	-0.035	17.393	0.008	0.008	0.000	0.000	0.000	0.000
119	A	242	ALA	0	0.055	0.046	20.674	0.017	0.017	0.000	0.000	0.000	0.000
120	A	243	ASP	-1	-0.862	-0.943	23.493	-0.123	-0.123	0.000	0.000	0.000	0.000
121	A	244	LEU	0	-0.082	-0.040	22.857	0.006	0.006	0.000	0.000	0.000	0.000
122	A	245	ASN	0	-0.090	-0.065	26.688	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	246	LEU	0	0.018	0.009	29.199	0.008	0.008	0.000	0.000	0.000	0.000
124	A	247	LYS	1	0.905	0.992	27.807	0.141	0.141	0.000	0.000	0.000	0.000
125	A	248	LYS	1	0.930	0.962	32.264	0.090	0.090	0.000	0.000	0.000	0.000
126	A	266	LEU	0	0.021	0.002	32.038	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	267	ARG	1	0.979	0.985	31.109	0.080	0.080	0.000	0.000	0.000	0.000
128	A	268	LEU	0	-0.043	-0.018	27.614	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	269	PRO	0	0.061	0.025	23.075	0.001	0.001	0.000	0.000	0.000	0.000
130	A	270	PRO	0	0.105	0.051	21.589	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	271	GLU	-1	-0.788	-0.896	17.205	-0.316	-0.316	0.000	0.000	0.000	0.000
132	A	272	LYS	1	0.896	0.931	19.994	0.239	0.239	0.000	0.000	0.000	0.000
133	A	273	VAL	0	-0.039	-0.008	24.525	0.011	0.011	0.000	0.000	0.000	0.000
134	A	274	LEU	0	0.030	0.023	20.545	0.015	0.015	0.000	0.000	0.000	0.000
135	A	275	LEU	0	0.039	0.024	22.065	0.008	0.008	0.000	0.000	0.000	0.000
136	A	276	LYS	1	0.907	0.964	25.148	0.116	0.116	0.000	0.000	0.000	0.000
137	A	277	TRP	0	-0.057	-0.024	24.445	0.011	0.011	0.000	0.000	0.000	0.000
138	A	278	MET	0	0.057	0.038	22.820	0.007	0.007	0.000	0.000	0.000	0.000
139	A	279	ASN	0	0.005	-0.022	27.228	0.014	0.014	0.000	0.000	0.000	0.000
140	A	280	PHE	0	-0.080	-0.032	29.631	0.012	0.012	0.000	0.000	0.000	0.000
141	A	281	HIS	1	0.851	0.933	29.242	0.130	0.130	0.000	0.000	0.000	0.000
142	A	282	LEU	0	0.038	0.030	26.662	0.006	0.006	0.000	0.000	0.000	0.000
143	A	283	LYS	1	0.928	0.972	31.267	0.100	0.100	0.000	0.000	0.000	0.000
144	A	284	LYS	1	0.924	0.962	34.598	0.085	0.085	0.000	0.000	0.000	0.000
145	A	285	GLY	0	0.048	0.041	33.477	0.004	0.004	0.000	0.000	0.000	0.000
146	A	286	GLY	0	0.009	0.010	34.452	0.000	0.000	0.000	0.000	0.000	0.000
147	A	287	TYR	0	0.016	0.007	26.300	0.004	0.004	0.000	0.000	0.000	0.000
148	A	288	LYS	1	0.867	0.924	32.765	0.077	0.077	0.000	0.000	0.000	0.000
149	A	289	LYS	1	0.926	0.967	25.998	0.128	0.128	0.000	0.000	0.000	0.000
150	A	290	THR	0	-0.037	-0.014	28.907	0.001	0.001	0.000	0.000	0.000	0.000
151	A	291	VAL	0	-0.006	0.000	23.301	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	292	SER	0	-0.087	-0.050	24.424	0.005	0.005	0.000	0.000	0.000	0.000
153	A	293	ASN	0	-0.059	-0.041	19.445	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	294	PHE	0	0.051	-0.002	16.608	0.015	0.015	0.000	0.000	0.000	0.000
155	A	295	SER	0	0.049	0.029	15.311	-0.037	-0.037	0.000	0.000	0.000	0.000
156	A	296	ALA	0	0.041	0.012	16.802	0.009	0.009	0.000	0.000	0.000	0.000
157	A	297	ASP	-1	-0.806	-0.896	19.754	-0.153	-0.153	0.000	0.000	0.000	0.000
158	A	298	LEU	0	-0.060	-0.037	18.009	0.007	0.007	0.000	0.000	0.000	0.000
159	A	299	LYS	1	0.980	1.014	16.936	0.152	0.152	0.000	0.000	0.000	0.000
160	A	300	ASP	-1	-0.808	-0.900	18.856	-0.144	-0.144	0.000	0.000	0.000	0.000
161	A	301	ALA	0	0.032	0.014	20.498	0.013	0.013	0.000	0.000	0.000	0.000
162	A	302	GLN	0	0.007	0.004	21.949	0.005	0.005	0.000	0.000	0.000	0.000
163	A	303	ALA	0	-0.027	-0.018	23.665	0.006	0.006	0.000	0.000	0.000	0.000
164	A	304	TYR	0	0.004	-0.036	16.915	0.009	0.009	0.000	0.000	0.000	0.000
165	A	305	ALA	0	0.101	0.050	23.631	0.005	0.005	0.000	0.000	0.000	0.000
166	A	306	PHE	0	-0.026	-0.004	26.404	0.010	0.010	0.000	0.000	0.000	0.000
167	A	307	LEU	0	-0.038	-0.020	24.310	0.007	0.007	0.000	0.000	0.000	0.000
168	A	308	LEU	0	0.036	0.014	23.096	0.007	0.007	0.000	0.000	0.000	0.000
169	A	309	ASN	0	0.039	0.021	27.533	0.012	0.012	0.000	0.000	0.000	0.000
170	A	310	VAL	0	-0.089	-0.032	30.658	0.008	0.008	0.000	0.000	0.000	0.000
171	A	311	LEU	0	-0.089	-0.047	27.189	0.006	0.006	0.000	0.000	0.000	0.000
172	A	312	ALA	0	0.010	-0.002	29.333	0.005	0.005	0.000	0.000	0.000	0.000
173	A	313	PRO	0	0.044	0.037	31.348	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	314	GLU	-1	-0.820	-0.889	33.144	-0.094	-0.094	0.000	0.000	0.000	0.000
175	A	315	HIS	0	-0.016	-0.019	29.724	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	316	CYS	0	-0.038	-0.008	30.245	-0.006	-0.006	0.000	0.000	0.000	0.000
177	A	317	ASP	-1	-0.808	-0.901	29.494	-0.087	-0.087	0.000	0.000	0.000	0.000
178	A	318	PRO	0	-0.008	-0.021	30.988	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	319	ALA	0	0.072	0.052	30.077	0.002	0.002	0.000	0.000	0.000	0.000
180	A	320	THR	0	-0.048	-0.031	26.658	0.000	0.000	0.000	0.000	0.000	0.000
181	A	321	LEU	0	-0.066	-0.024	29.002	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	322	ASP	-1	-0.924	-0.948	31.725	-0.059	-0.059	0.000	0.000	0.000	0.000
183	A	323	ALA	0	-0.019	0.004	26.426	0.004	0.004	0.000	0.000	0.000	0.000
184	A	324	LYS	1	0.863	0.928	28.426	0.061	0.061	0.000	0.000	0.000	0.000
185	A	325	ASP	-1	-0.832	-0.920	22.304	-0.096	-0.096	0.000	0.000	0.000	0.000
186	A	326	PRO	0	-0.042	-0.039	21.039	-0.007	-0.007	0.000	0.000	0.000	0.000
187	A	327	LEU	0	0.031	0.017	16.769	-0.022	-0.022	0.000	0.000	0.000	0.000
188	A	328	GLU	-1	-0.856	-0.931	20.256	-0.099	-0.099	0.000	0.000	0.000	0.000
189	A	329	ARG	1	0.843	0.914	23.238	0.113	0.113	0.000	0.000	0.000	0.000
190	A	330	ALA	0	-0.014	-0.009	18.229	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	331	GLU	-1	-0.894	-0.941	18.742	-0.231	-0.231	0.000	0.000	0.000	0.000
192	A	332	LEU	0	0.028	0.010	20.681	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	333	VAL	0	-0.036	-0.012	20.373	0.002	0.002	0.000	0.000	0.000	0.000
194	A	334	LEU	0	0.002	-0.004	16.326	-0.005	-0.005	0.000	0.000	0.000	0.000
195	A	335	SER	0	-0.004	0.006	20.385	0.004	0.004	0.000	0.000	0.000	0.000
196	A	336	HIS	0	-0.067	-0.033	23.462	0.002	0.002	0.000	0.000	0.000	0.000
197	A	337	ALA	0	0.015	-0.015	21.329	0.006	0.006	0.000	0.000	0.000	0.000
198	A	338	GLU	-1	-0.834	-0.888	20.816	-0.216	-0.216	0.000	0.000	0.000	0.000
199	A	339	ARG	1	0.808	0.895	23.360	0.118	0.118	0.000	0.000	0.000	0.000
200	A	340	MET	0	-0.097	-0.039	25.613	0.010	0.010	0.000	0.000	0.000	0.000
201	A	341	ASN	0	-0.028	-0.020	25.140	0.004	0.004	0.000	0.000	0.000	0.000
202	A	342	CYS	0	0.012	0.059	21.079	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	343	LYS	1	0.891	0.938	19.303	0.138	0.138	0.000	0.000	0.000	0.000
204	A	344	ARG	1	0.863	0.930	16.617	0.231	0.231	0.000	0.000	0.000	0.000
205	A	345	TYR	0	-0.063	-0.051	10.620	-0.002	-0.002	0.000	0.000	0.000	0.000
206	A	346	LEU	0	-0.035	0.020	11.369	-0.073	-0.073	0.000	0.000	0.000	0.000
207	A	347	THR	0	0.024	-0.028	10.757	0.165	0.165	0.000	0.000	0.000	0.000
208	A	348	ALA	0	0.058	0.010	13.271	-0.020	-0.020	0.000	0.000	0.000	0.000
209	A	349	GLU	-1	-0.888	-0.954	11.958	-0.120	-0.120	0.000	0.000	0.000	0.000
210	A	350	GLU	-1	-0.836	-0.902	8.464	-1.039	-1.039	0.000	0.000	0.000	0.000
211	A	351	ILE	0	-0.071	-0.032	11.370	-0.021	-0.021	0.000	0.000	0.000	0.000
212	A	352	VAL	0	0.020	0.011	14.848	0.022	0.022	0.000	0.000	0.000	0.000
213	A	353	GLU	-1	-0.940	-0.956	11.701	-0.082	-0.082	0.000	0.000	0.000	0.000
214	A	354	GLY	0	-0.084	-0.033	13.255	0.000	0.000	0.000	0.000	0.000	0.000
215	A	355	SER	0	0.029	0.009	8.303	0.015	0.015	0.000	0.000	0.000	0.000
216	A	356	SER	0	0.030	0.009	11.227	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	357	THR	0	-0.045	-0.026	7.605	0.163	0.163	0.000	0.000	0.000	0.000
218	A	358	LEU	0	0.043	0.024	6.860	0.062	0.062	0.000	0.000	0.000	0.000
219	A	359	ASN	0	0.040	0.022	11.002	0.165	0.165	0.000	0.000	0.000	0.000
220	A	360	LEU	0	-0.051	-0.014	14.437	0.072	0.072	0.000	0.000	0.000	0.000
221	A	361	ALA	0	0.015	0.004	13.445	0.069	0.069	0.000	0.000	0.000	0.000
222	A	362	PHE	0	0.072	0.041	15.229	0.066	0.066	0.000	0.000	0.000	0.000
223	A	363	VAL	0	0.005	-0.009	16.925	0.058	0.058	0.000	0.000	0.000	0.000
224	A	364	ALA	0	-0.031	-0.016	18.692	0.038	0.038	0.000	0.000	0.000	0.000
225	A	365	GLN	0	-0.018	-0.034	16.779	0.001	0.001	0.000	0.000	0.000	0.000
226	A	366	ILE	0	0.000	0.010	20.373	0.028	0.028	0.000	0.000	0.000	0.000
227	A	367	PHE	0	-0.059	-0.048	23.005	0.030	0.030	0.000	0.000	0.000	0.000
228	A	368	HIS	0	-0.065	-0.060	21.556	0.029	0.029	0.000	0.000	0.000	0.000
229	A	369	GLU	-1	-0.910	-0.924	24.438	-0.137	-0.137	0.000	0.000	0.000	0.000
230	A	370	ARG	1	0.818	0.888	26.272	0.130	0.130	0.000	0.000	0.000	0.000
231	A	371	ASN	0	0.036	0.020	28.389	0.002	0.002	0.000	0.000	0.000	0.000
232	A	372	GLY	0	0.082	0.027	29.719	0.001	0.001	0.000	0.000	0.000	0.000
233	A	373	LEU	0	-0.077	-0.038	32.082	0.004	0.004	0.000	0.000	0.000	0.000
234	A	374	ASN	0	0.072	0.051	35.009	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	388	ASP	-1	-0.930	-0.975	43.655	-0.042	-0.042	0.000	0.000	0.000	0.000
236	A	389	VAL	0	0.048	0.021	39.770	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	390	GLU	-1	-0.877	-0.954	39.603	-0.036	-0.036	0.000	0.000	0.000	0.000
238	A	391	THR	0	-0.042	-0.018	38.943	0.000	0.000	0.000	0.000	0.000	0.000
239	A	392	CYS	0	-0.009	-0.013	34.531	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	393	ARG	1	0.808	0.877	34.825	0.034	0.034	0.000	0.000	0.000	0.000
241	A	394	ASP	-1	-0.872	-0.947	35.018	-0.033	-0.033	0.000	0.000	0.000	0.000
242	A	395	GLU	-1	-0.870	-0.927	31.347	-0.067	-0.067	0.000	0.000	0.000	0.000
243	A	396	ARG	1	0.925	0.957	29.612	0.045	0.045	0.000	0.000	0.000	0.000
244	A	397	CYS	0	-0.040	-0.019	30.593	0.001	0.001	0.000	0.000	0.000	0.000
245	A	398	TYR	0	0.023	-0.012	31.788	0.003	0.003	0.000	0.000	0.000	0.000
246	A	399	ARG	1	0.891	0.954	25.881	0.081	0.081	0.000	0.000	0.000	0.000
247	A	400	LEU	0	-0.043	-0.024	25.811	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	401	TRP	0	-0.005	0.009	27.509	0.003	0.003	0.000	0.000	0.000	0.000
249	A	402	ILE	0	0.035	0.003	28.432	0.004	0.004	0.000	0.000	0.000	0.000
250	A	403	ASN	0	0.009	0.006	23.909	0.004	0.004	0.000	0.000	0.000	0.000
251	A	404	SER	0	-0.076	-0.035	24.104	0.004	0.004	0.000	0.000	0.000	0.000
252	A	405	LEU	0	-0.031	-0.016	26.005	0.007	0.007	0.000	0.000	0.000	0.000
253	A	406	GLY	0	0.017	0.020	24.736	0.004	0.004	0.000	0.000	0.000	0.000
254	A	407	ILE	0	-0.121	-0.027	25.539	0.002	0.002	0.000	0.000	0.000	0.000
255	A	408	ASP	-1	-0.823	-0.914	23.901	-0.023	-0.023	0.000	0.000	0.000	0.000
256	A	409	SER	0	-0.092	-0.061	23.491	-0.011	-0.011	0.000	0.000	0.000	0.000
257	A	410	TYR	0	-0.055	-0.037	21.279	0.002	0.002	0.000	0.000	0.000	0.000
258	A	411	VAL	0	-0.054	-0.024	23.920	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	412	ASN	0	-0.020	-0.020	23.335	-0.011	-0.011	0.000	0.000	0.000	0.000
260	A	413	ASN	0	-0.048	-0.046	26.159	0.004	0.004	0.000	0.000	0.000	0.000
261	A	414	VAL	0	0.043	0.032	29.960	0.002	0.002	0.000	0.000	0.000	0.000
262	A	415	PHE	0	-0.033	-0.027	32.354	0.003	0.003	0.000	0.000	0.000	0.000
263	A	416	GLU	-1	-0.873	-0.929	32.182	-0.058	-0.058	0.000	0.000	0.000	0.000
264	A	417	ASP	-1	-0.819	-0.908	28.139	-0.081	-0.081	0.000	0.000	0.000	0.000
265	A	418	VAL	0	0.002	0.002	31.225	0.003	0.003	0.000	0.000	0.000	0.000
266	A	419	ARG	1	0.802	0.894	34.043	0.054	0.054	0.000	0.000	0.000	0.000
267	A	420	ASN	0	-0.067	-0.042	31.680	0.005	0.005	0.000	0.000	0.000	0.000
268	A	421	GLY	0	0.059	-0.003	35.988	0.002	0.002	0.000	0.000	0.000	0.000
269	A	422	TRP	0	0.027	0.018	29.321	0.003	0.003	0.000	0.000	0.000	0.000
270	A	423	ILE	0	0.071	0.034	28.488	0.003	0.003	0.000	0.000	0.000	0.000
271	A	424	LEU	0	0.010	-0.007	31.760	0.003	0.003	0.000	0.000	0.000	0.000
272	A	425	LEU	0	-0.021	0.002	34.995	0.003	0.003	0.000	0.000	0.000	0.000
273	A	426	GLU	-1	-0.754	-0.865	28.346	-0.035	-0.035	0.000	0.000	0.000	0.000
274	A	427	VAL	0	-0.027	-0.013	31.759	0.003	0.003	0.000	0.000	0.000	0.000
275	A	428	LEU	0	-0.024	-0.013	33.430	0.003	0.003	0.000	0.000	0.000	0.000
276	A	429	ASP	-1	-0.822	-0.916	33.958	-0.007	-0.007	0.000	0.000	0.000	0.000
277	A	430	LYS	1	0.786	0.887	27.350	0.016	0.016	0.000	0.000	0.000	0.000
278	A	431	VAL	0	-0.042	-0.013	33.675	0.003	0.003	0.000	0.000	0.000	0.000
279	A	432	SER	0	-0.026	-0.017	36.478	0.002	0.002	0.000	0.000	0.000	0.000
280	A	433	PRO	0	0.035	0.020	35.999	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	434	SER	0	-0.037	-0.009	37.518	0.001	0.001	0.000	0.000	0.000	0.000
282	A	435	SER	0	-0.059	-0.019	39.308	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	436	VAL	0	-0.036	-0.010	36.920	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	437	ASN	0	-0.002	0.000	39.238	0.001	0.001	0.000	0.000	0.000	0.000
285	A	438	TRP	0	0.033	-0.031	33.365	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	439	LYS	1	0.924	0.980	37.876	0.008	0.008	0.000	0.000	0.000	0.000
287	A	440	HIS	0	-0.050	-0.025	40.341	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	441	ALA	0	0.027	0.030	36.997	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	442	SER	0	-0.028	-0.023	36.389	0.000	0.000	0.000	0.000	0.000	0.000
290	A	443	LYS	1	0.968	0.979	27.371	0.050	0.050	0.000	0.000	0.000	0.000
291	A	444	PRO	0	-0.004	0.012	29.193	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	445	PRO	0	0.047	0.011	28.185	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	446	ILE	0	0.001	0.016	30.840	0.004	0.004	0.000	0.000	0.000	0.000
294	A	447	LYS	1	0.956	0.980	34.607	0.044	0.044	0.000	0.000	0.000	0.000
295	A	448	MET	0	0.020	-0.010	36.938	0.000	0.000	0.000	0.000	0.000	0.000
296	A	449	PRO	0	0.058	0.018	39.802	0.000	0.000	0.000	0.000	0.000	0.000
297	A	450	PHE	0	0.032	0.020	41.710	0.000	0.000	0.000	0.000	0.000	0.000
298	A	451	ARG	1	1.002	0.989	38.102	0.028	0.028	0.000	0.000	0.000	0.000
299	A	452	LYS	1	0.905	0.980	35.998	0.049	0.049	0.000	0.000	0.000	0.000
300	A	453	VAL	0	0.030	0.005	39.531	0.001	0.001	0.000	0.000	0.000	0.000
301	A	454	GLU	-1	-0.931	-0.956	41.943	-0.022	-0.022	0.000	0.000	0.000	0.000
302	A	455	ASN	0	0.014	0.008	36.032	0.004	0.004	0.000	0.000	0.000	0.000
303	A	456	CYS	0	-0.027	0.005	39.744	0.001	0.001	0.000	0.000	0.000	0.000
304	A	457	ASN	0	0.046	0.009	41.163	0.002	0.002	0.000	0.000	0.000	0.000
305	A	458	GLN	0	-0.030	0.004	40.800	0.003	0.003	0.000	0.000	0.000	0.000
306	A	459	VAL	0	0.034	0.020	38.456	0.001	0.001	0.000	0.000	0.000	0.000
307	A	460	ILE	0	-0.012	-0.005	41.401	0.001	0.001	0.000	0.000	0.000	0.000
308	A	461	LYS	1	0.905	0.964	44.776	0.015	0.015	0.000	0.000	0.000	0.000
309	A	462	ILE	0	0.071	0.025	41.074	0.001	0.001	0.000	0.000	0.000	0.000
310	A	463	GLY	0	0.035	0.028	43.987	0.001	0.001	0.000	0.000	0.000	0.000
311	A	464	LYS	1	0.926	0.954	44.646	0.018	0.018	0.000	0.000	0.000	0.000
312	A	465	GLN	0	-0.028	-0.010	46.757	0.000	0.000	0.000	0.000	0.000	0.000
313	A	466	LEU	0	-0.036	0.001	42.091	0.001	0.001	0.000	0.000	0.000	0.000
314	A	467	LYS	1	0.871	0.930	46.669	0.008	0.008	0.000	0.000	0.000	0.000
315	A	468	PHE	0	-0.004	0.014	41.717	0.000	0.000	0.000	0.000	0.000	0.000
316	A	469	SER	0	-0.014	-0.010	47.595	0.000	0.000	0.000	0.000	0.000	0.000
317	A	470	LEU	0	-0.022	-0.017	45.017	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	471	VAL	0	0.005	-0.010	49.214	0.001	0.001	0.000	0.000	0.000	0.000
319	A	472	ASN	0	-0.023	-0.018	51.645	0.000	0.000	0.000	0.000	0.000	0.000
320	A	473	VAL	0	-0.002	0.019	47.414	-0.001	-0.001	0.000	0.000	0.000	0.000
321	A	474	ALA	0	-0.011	-0.011	47.808	0.002	0.002	0.000	0.000	0.000	0.000
322	A	475	GLY	0	0.056	0.020	44.005	-0.001	-0.001	0.000	0.000	0.000	0.000
323	A	476	ASN	0	-0.025	-0.031	43.297	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	477	ASP	-1	-0.750	-0.872	44.593	-0.029	-0.029	0.000	0.000	0.000	0.000
325	A	478	ILE	0	-0.011	-0.011	38.769	-0.002	-0.002	0.000	0.000	0.000	0.000
326	A	479	VAL	0	0.001	0.006	39.719	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	480	GLN	0	-0.059	-0.028	40.417	-0.002	-0.002	0.000	0.000	0.000	0.000
328	A	481	GLY	0	0.016	0.022	39.689	-0.001	-0.001	0.000	0.000	0.000	0.000
329	A	482	ASN	0	-0.017	-0.020	40.552	-0.001	-0.001	0.000	0.000	0.000	0.000
330	A	483	LYS	1	1.007	0.998	38.369	0.052	0.052	0.000	0.000	0.000	0.000
331	A	484	LYS	1	0.978	0.995	41.508	0.028	0.028	0.000	0.000	0.000	0.000
332	A	485	LEU	0	0.003	0.011	43.106	0.001	0.001	0.000	0.000	0.000	0.000
333	A	486	ILE	0	0.002	-0.002	37.289	0.001	0.001	0.000	0.000	0.000	0.000
334	A	487	LEU	0	0.009	0.009	37.879	0.001	0.001	0.000	0.000	0.000	0.000
335	A	488	GLY	0	-0.001	0.006	40.319	0.002	0.002	0.000	0.000	0.000	0.000
336	A	489	LEU	0	-0.019	-0.015	40.000	0.002	0.002	0.000	0.000	0.000	0.000
337	A	490	LEU	0	0.028	0.012	35.147	0.002	0.002	0.000	0.000	0.000	0.000
338	A	491	TRP	0	0.023	0.022	38.396	0.002	0.002	0.000	0.000	0.000	0.000
339	A	492	GLN	0	-0.021	-0.021	40.383	0.003	0.003	0.000	0.000	0.000	0.000
340	A	493	LEU	0	0.015	0.022	37.027	0.002	0.002	0.000	0.000	0.000	0.000
341	A	494	MET	0	-0.003	0.005	34.390	0.002	0.002	0.000	0.000	0.000	0.000
342	A	495	ARG	1	0.807	0.860	37.820	0.013	0.013	0.000	0.000	0.000	0.000
343	A	496	PHE	0	0.016	0.001	40.478	0.002	0.002	0.000	0.000	0.000	0.000
344	A	497	HIS	0	0.083	0.030	33.035	0.001	0.001	0.000	0.000	0.000	0.000
345	A	498	MET	0	-0.040	-0.004	37.620	0.002	0.002	0.000	0.000	0.000	0.000
346	A	499	LEU	0	-0.009	-0.014	39.180	0.002	0.002	0.000	0.000	0.000	0.000
347	A	500	GLN	0	0.022	-0.005	40.078	0.001	0.001	0.000	0.000	0.000	0.000
348	A	501	LEU	0	-0.011	0.005	34.913	0.002	0.002	0.000	0.000	0.000	0.000
349	A	502	LEU	0	-0.015	-0.004	39.132	0.002	0.002	0.000	0.000	0.000	0.000
350	A	503	LYN	0	0.004	0.039	41.893	0.001	0.001	0.000	0.000	0.000	0.000
351	A	504	SER	0	-0.056	-0.029	39.750	0.001	0.001	0.000	0.000	0.000	0.000
352	A	505	LEU	0	-0.022	-0.019	38.917	0.002	0.002	0.000	0.000	0.000	0.000
353	A	506	ARG	0	0.044	0.050	42.854	0.001	0.001	0.000	0.000	0.000	0.000
354	A	507	SER	0	0.043	0.006	45.923	0.001	0.001	0.000	0.000	0.000	0.000
355	A	508	ARG	1	0.840	0.936	42.476	-0.014	-0.014	0.000	0.000	0.000	0.000
356	A	509	THR	0	0.002	-0.018	43.227	0.001	0.001	0.000	0.000	0.000	0.000
357	A	510	LEU	0	-0.056	-0.029	45.411	0.000	0.000	0.000	0.000	0.000	0.000
358	A	511	GLY	0	0.013	-0.013	45.986	0.000	0.000	0.000	0.000	0.000	0.000
359	A	512	LYN	0	-0.023	-0.018	47.937	0.000	0.000	0.000	0.000	0.000	0.000
360	A	513	GLU	-1	-0.958	-0.978	48.867	-0.001	-0.001	0.000	0.000	0.000	0.000
361	A	514	MET	0	-0.028	0.016	45.445	0.000	0.000	0.000	0.000	0.000	0.000
362	A	515	THR	0	-0.001	-0.028	48.416	-0.001	-0.001	0.000	0.000	0.000	0.000
363	A	516	ASP	-1	-0.786	-0.884	47.402	-0.009	-0.009	0.000	0.000	0.000	0.000
364	A	517	ALA	0	0.037	0.011	48.555	0.000	0.000	0.000	0.000	0.000	0.000
365	A	518	ASP	-1	-0.801	-0.870	49.236	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	519	ILE	0	-0.036	-0.028	44.265	0.001	0.001	0.000	0.000	0.000	0.000
367	A	520	LEU	0	-0.037	-0.001	47.482	0.001	0.001	0.000	0.000	0.000	0.000
368	A	521	SER	0	0.023	0.009	49.740	0.001	0.001	0.000	0.000	0.000	0.000
369	A	522	TRP	0	0.001	-0.008	43.216	0.000	0.000	0.000	0.000	0.000	0.000
370	A	523	ALA	0	0.036	0.021	46.569	0.001	0.001	0.000	0.000	0.000	0.000
371	A	524	ASN	0	0.015	0.001	47.944	0.000	0.000	0.000	0.000	0.000	0.000
372	A	525	ARG	1	0.925	0.961	50.696	-0.002	-0.002	0.000	0.000	0.000	0.000
373	A	526	LYS	1	0.893	0.954	44.982	-0.008	-0.008	0.000	0.000	0.000	0.000
374	A	527	VAL	0	0.026	0.019	48.038	0.001	0.001	0.000	0.000	0.000	0.000
375	A	528	ARG	1	0.907	0.942	50.037	0.000	0.000	0.000	0.000	0.000	0.000
376	A	529	THR	0	-0.102	-0.047	50.209	0.001	0.001	0.000	0.000	0.000	0.000
377	A	530	MET	0	-0.002	0.021	47.181	0.001	0.001	0.000	0.000	0.000	0.000
378	A	531	GLY	0	0.010	0.016	51.575	0.000	0.000	0.000	0.000	0.000	0.000
379	A	532	ARG	1	0.867	0.943	50.405	0.000	0.000	0.000	0.000	0.000	0.000
380	A	533	LYS	1	1.006	0.975	54.045	0.000	0.000	0.000	0.000	0.000	0.000
381	A	534	LEU	0	-0.024	0.016	49.850	0.000	0.000	0.000	0.000	0.000	0.000
382	A	535	GLN	0	-0.037	-0.031	52.754	0.001	0.001	0.000	0.000	0.000	0.000
383	A	536	ILE	0	-0.004	0.008	48.535	-0.001	-0.001	0.000	0.000	0.000	0.000
384	A	537	GLU	-1	-0.877	-0.931	52.867	-0.007	-0.007	0.000	0.000	0.000	0.000
385	A	538	SER	0	-0.019	-0.020	51.934	0.000	0.000	0.000	0.000	0.000	0.000
386	A	539	PHE	0	0.033	0.001	46.498	0.000	0.000	0.000	0.000	0.000	0.000
387	A	540	LYS	1	0.974	0.976	47.467	0.014	0.014	0.000	0.000	0.000	0.000
388	A	541	ASP	-1	-0.843	-0.891	49.996	-0.011	-0.011	0.000	0.000	0.000	0.000
389	A	542	LYS	1	1.070	1.010	50.099	0.013	0.013	0.000	0.000	0.000	0.000
390	A	543	SER	0	-0.021	-0.016	50.503	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	544	LEU	0	-0.013	-0.006	46.180	0.000	0.000	0.000	0.000	0.000	0.000
392	A	545	SER	0	-0.024	0.002	45.831	0.000	0.000	0.000	0.000	0.000	0.000
393	A	546	SER	0	-0.026	-0.011	45.692	0.000	0.000	0.000	0.000	0.000	0.000
394	A	547	GLY	0	0.051	0.012	43.923	0.000	0.000	0.000	0.000	0.000	0.000
395	A	548	LEU	0	0.035	0.003	44.341	0.002	0.002	0.000	0.000	0.000	0.000
396	A	549	PHE	0	0.033	0.020	46.295	0.002	0.002	0.000	0.000	0.000	0.000
397	A	550	PHE	0	0.055	0.018	41.687	0.001	0.001	0.000	0.000	0.000	0.000
398	A	551	LEU	0	0.056	0.036	40.148	0.002	0.002	0.000	0.000	0.000	0.000
399	A	552	ASN	0	-0.014	-0.020	43.207	0.003	0.003	0.000	0.000	0.000	0.000
400	A	553	LEU	0	-0.036	-0.006	43.443	0.002	0.002	0.000	0.000	0.000	0.000
401	A	554	LEU	0	0.007	-0.009	38.061	0.002	0.002	0.000	0.000	0.000	0.000
402	A	555	TRP	0	0.003	0.021	41.432	0.002	0.002	0.000	0.000	0.000	0.000
403	A	556	ALA	0	0.006	-0.021	43.427	0.001	0.001	0.000	0.000	0.000	0.000
404	A	557	VAL	0	-0.106	-0.053	40.002	0.001	0.001	0.000	0.000	0.000	0.000
405	A	558	GLU	-1	-0.864	-0.941	37.732	0.022	0.022	0.000	0.000	0.000	0.000
406	A	559	PRO	0	0.016	0.015	40.307	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	560	ARG	1	0.920	0.962	37.664	-0.028	-0.028	0.000	0.000	0.000	0.000
408	A	561	VAL	0	-0.017	-0.002	35.248	0.001	0.001	0.000	0.000	0.000	0.000
409	A	562	VAL	0	-0.059	-0.021	37.319	-0.002	-0.002	0.000	0.000	0.000	0.000
410	A	563	ASN	0	0.031	0.017	38.830	0.000	0.000	0.000	0.000	0.000	0.000
411	A	564	TRP	0	0.052	-0.023	40.862	-0.003	-0.003	0.000	0.000	0.000	0.000
412	A	565	ASN	0	-0.047	-0.009	42.742	-0.002	-0.002	0.000	0.000	0.000	0.000
413	A	566	LEU	0	-0.033	-0.009	37.305	-0.002	-0.002	0.000	0.000	0.000	0.000
414	A	567	VAL	0	-0.066	-0.008	41.336	-0.002	-0.002	0.000	0.000	0.000	0.000
415	A	568	THR	0	0.014	0.005	43.284	0.000	0.000	0.000	0.000	0.000	0.000
416	A	569	LYS	1	0.828	0.897	45.718	0.012	0.012	0.000	0.000	0.000	0.000
417	A	570	GLY	0	0.007	-0.002	47.291	-0.001	-0.001	0.000	0.000	0.000	0.000
418	A	571	GLU	-1	-0.842	-0.903	48.271	-0.012	-0.012	0.000	0.000	0.000	0.000
419	A	572	THR	0	0.023	-0.011	47.923	-0.001	-0.001	0.000	0.000	0.000	0.000
420	A	573	ASP	-1	-0.853	-0.933	45.808	-0.023	-0.023	0.000	0.000	0.000	0.000
421	A	574	ASP	-1	-0.894	-0.946	43.273	-0.029	-0.029	0.000	0.000	0.000	0.000
422	A	575	GLU	-1	-0.820	-0.893	42.717	-0.016	-0.016	0.000	0.000	0.000	0.000
423	A	576	LYS	1	0.813	0.906	43.555	0.020	0.020	0.000	0.000	0.000	0.000
424	A	577	ARG	1	0.852	0.908	34.469	0.038	0.038	0.000	0.000	0.000	0.000
425	A	578	LEU	0	0.012	0.019	37.999	-0.001	-0.001	0.000	0.000	0.000	0.000
426	A	579	ASN	0	0.005	0.005	38.773	0.002	0.002	0.000	0.000	0.000	0.000
427	A	580	ALA	0	0.002	0.012	39.174	0.002	0.002	0.000	0.000	0.000	0.000
428	A	581	THR	0	-0.002	-0.021	33.534	0.000	0.000	0.000	0.000	0.000	0.000
429	A	582	TYR	0	0.046	0.032	34.458	0.002	0.002	0.000	0.000	0.000	0.000
430	A	583	ILE	0	-0.049	-0.023	35.785	0.003	0.003	0.000	0.000	0.000	0.000
431	A	584	VAL	0	-0.020	-0.015	32.036	0.003	0.003	0.000	0.000	0.000	0.000
432	A	585	SER	0	0.021	0.011	31.258	0.001	0.001	0.000	0.000	0.000	0.000
433	A	586	VAL	0	0.011	0.008	31.814	0.005	0.005	0.000	0.000	0.000	0.000
434	A	587	ALA	0	0.016	0.006	34.101	0.004	0.004	0.000	0.000	0.000	0.000
435	A	588	ARG	1	0.892	0.942	28.329	0.021	0.021	0.000	0.000	0.000	0.000
436	A	589	LYS	1	0.811	0.908	29.845	-0.014	-0.014	0.000	0.000	0.000	0.000
437	A	590	LEU	0	-0.028	-0.005	31.024	0.005	0.005	0.000	0.000	0.000	0.000
438	A	591	GLY	0	0.037	0.019	30.318	0.004	0.004	0.000	0.000	0.000	0.000
439	A	592	CYS	0	-0.110	-0.027	31.277	-0.001	-0.001	0.000	0.000	0.000	0.000
440	A	593	SER	0	0.035	0.023	28.855	0.000	0.000	0.000	0.000	0.000	0.000
441	A	594	VAL	0	-0.007	0.002	30.576	-0.003	-0.003	0.000	0.000	0.000	0.000
442	A	595	PHE	0	0.059	0.015	27.030	-0.001	-0.001	0.000	0.000	0.000	0.000
443	A	596	LEU	0	-0.002	0.019	31.968	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	597	LEU	0	-0.012	-0.013	32.611	-0.001	-0.001	0.000	0.000	0.000	0.000
445	A	598	PRO	0	0.050	0.029	33.986	0.003	0.003	0.000	0.000	0.000	0.000
446	A	599	GLU	-1	-0.722	-0.875	36.439	-0.036	-0.036	0.000	0.000	0.000	0.000
447	A	600	ASP	-1	-0.854	-0.918	37.549	-0.030	-0.030	0.000	0.000	0.000	0.000
448	A	601	ILE	0	-0.065	-0.035	38.635	0.002	0.002	0.000	0.000	0.000	0.000
449	A	602	VAL	0	-0.013	-0.009	41.442	0.001	0.001	0.000	0.000	0.000	0.000
450	A	603	GLU	-1	-0.788	-0.856	42.603	-0.031	-0.031	0.000	0.000	0.000	0.000
451	A	604	VAL	0	-0.088	-0.029	44.655	0.001	0.001	0.000	0.000	0.000	0.000
452	A	605	ASN	0	0.032	0.016	40.620	0.002	0.002	0.000	0.000	0.000	0.000
453	A	606	GLN	0	0.031	-0.017	43.265	0.002	0.002	0.000	0.000	0.000	0.000
454	A	607	LYS	1	0.917	0.977	42.121	0.022	0.022	0.000	0.000	0.000	0.000
455	A	608	MET	0	0.038	0.015	37.700	0.001	0.001	0.000	0.000	0.000	0.000
456	A	609	ILE	0	-0.018	0.009	40.051	0.002	0.002	0.000	0.000	0.000	0.000
457	A	610	LEU	0	-0.058	-0.007	42.358	0.002	0.002	0.000	0.000	0.000	0.000
458	A	611	ILE	0	0.040	0.000	36.983	0.002	0.002	0.000	0.000	0.000	0.000
459	A	612	LEU	0	0.018	0.023	37.062	0.002	0.002	0.000	0.000	0.000	0.000
460	A	613	THR	0	0.014	-0.010	38.823	0.003	0.003	0.000	0.000	0.000	0.000
461	A	614	ALA	0	-0.005	-0.002	40.606	0.002	0.002	0.000	0.000	0.000	0.000
462	A	615	SER	0	0.054	0.020	35.486	0.002	0.002	0.000	0.000	0.000	0.000
463	A	616	ILE	0	-0.036	-0.028	37.497	0.003	0.003	0.000	0.000	0.000	0.000
464	A	617	MET	0	-0.040	-0.010	39.143	0.002	0.002	0.000	0.000	0.000	0.000
465	A	618	TYR	0	-0.004	-0.012	34.754	0.002	0.002	0.000	0.000	0.000	0.000
466	A	619	TRP	0	0.044	0.023	31.448	0.003	0.003	0.000	0.000	0.000	0.000
467	A	620	SER	0	-0.004	0.000	37.515	0.002	0.002	0.000	0.000	0.000	0.000
468	A	621	LEU	0	-0.078	-0.041	40.800	0.001	0.001	0.000	0.000	0.000	0.000
469	A	622	GLN	0	0.030	0.023	36.130	0.001	0.001	0.000	0.000	0.000	0.000
470	A	623	ARG	1	0.809	0.914	34.352	-0.020	-0.020	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:124:SER)