FMO DATABASE

FMODB ID: LZZ89

Calculation Name: 5JPZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5JPZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q15020

Base Structure: X-ray

Registration Date: 2023-06-21

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	483
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8979327.637505
FMO2-HF: Nuclear repulsion	8778865.772437
FMO2-HF: Total energy	-200461.865069
FMO2-MP2: Total energy	-201043.915571

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:92:GLY)

Summations of interaction energy for fragment #1(A:92:GLY)

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.
-1.115	0.83	0.144	-0.729	-1.359	0

Interaction energy analysis for fragmet #1(A:92:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : 0.003

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	94	GLY	0	0.055	0.038	3.727	-1.336	-0.153	0.007	-0.474	-0.715	0.001
4	A	95	ILE	0	0.046	0.022	2.911	-0.483	0.119	0.138	-0.223	-0.517	-0.001
5	A	96	LEU	0	-0.002	0.004	4.478	0.589	0.749	-0.001	-0.032	-0.127	0.000
6	A	97	GLU	-1	-0.842	-0.910	6.706	0.140	0.140	0.000	0.000	0.000	0.000
7	A	98	ILE	0	-0.009	-0.005	7.623	0.235	0.235	0.000	0.000	0.000	0.000
8	A	99	GLU	-1	-0.910	-0.958	8.736	-0.838	-0.838	0.000	0.000	0.000	0.000
9	A	100	ARG	1	0.814	0.904	10.786	0.388	0.388	0.000	0.000	0.000	0.000
10	A	101	LEU	0	-0.041	-0.024	12.576	0.085	0.085	0.000	0.000	0.000	0.000
11	A	102	GLU	-1	-0.826	-0.931	13.404	-0.255	-0.255	0.000	0.000	0.000	0.000
12	A	103	GLU	-1	-0.911	-0.947	15.253	-0.211	-0.211	0.000	0.000	0.000	0.000
13	A	104	GLN	0	-0.081	-0.059	16.907	0.017	0.017	0.000	0.000	0.000	0.000
14	A	105	LEU	0	-0.040	-0.030	18.220	0.028	0.028	0.000	0.000	0.000	0.000
15	A	106	SER	0	-0.042	-0.012	19.588	0.026	0.026	0.000	0.000	0.000	0.000
16	A	107	ILE	0	-0.073	-0.017	21.225	0.016	0.016	0.000	0.000	0.000	0.000
17	A	108	ASN	0	-0.032	-0.027	22.799	0.019	0.019	0.000	0.000	0.000	0.000
18	A	109	VAL	0	0.039	0.018	23.361	0.001	0.001	0.000	0.000	0.000	0.000
19	A	110	TYR	0	-0.032	-0.017	24.638	0.008	0.008	0.000	0.000	0.000	0.000
20	A	111	ASP	-1	-0.829	-0.909	21.735	-0.065	-0.065	0.000	0.000	0.000	0.000
21	A	112	TYR	0	0.030	0.006	22.470	-0.002	-0.002	0.000	0.000	0.000	0.000
22	A	113	ASN	0	0.029	-0.013	20.996	0.007	0.007	0.000	0.000	0.000	0.000
23	A	114	CYS	0	-0.010	0.024	18.024	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	115	HIS	0	0.009	0.002	17.485	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	116	VAL	0	-0.010	-0.003	18.364	0.005	0.005	0.000	0.000	0.000	0.000
26	A	117	ASP	-1	-0.845	-0.910	14.854	0.081	0.081	0.000	0.000	0.000	0.000
27	A	118	LEU	0	-0.012	0.002	12.951	0.014	0.014	0.000	0.000	0.000	0.000
28	A	119	ILE	0	-0.020	-0.014	13.748	0.003	0.003	0.000	0.000	0.000	0.000
29	A	120	ARG	1	0.855	0.909	13.016	-0.154	-0.154	0.000	0.000	0.000	0.000
30	A	121	LEU	0	-0.036	-0.011	9.220	0.073	0.073	0.000	0.000	0.000	0.000
31	A	122	LEU	0	0.036	0.011	10.280	0.039	0.039	0.000	0.000	0.000	0.000
32	A	123	ARG	1	0.803	0.882	12.038	-0.079	-0.079	0.000	0.000	0.000	0.000
33	A	124	LEU	0	-0.094	-0.036	9.883	0.030	0.030	0.000	0.000	0.000	0.000
34	A	125	GLU	-1	-0.922	-0.968	5.371	0.203	0.203	0.000	0.000	0.000	0.000
35	A	126	GLY	0	-0.036	-0.003	9.346	-0.023	-0.023	0.000	0.000	0.000	0.000
36	A	127	GLU	-1	-0.855	-0.922	10.608	-0.249	-0.249	0.000	0.000	0.000	0.000
37	A	128	LEU	0	0.009	-0.007	13.475	-0.015	-0.015	0.000	0.000	0.000	0.000
38	A	129	THR	0	0.002	-0.015	17.132	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	130	LYS	1	0.831	0.906	11.889	0.288	0.288	0.000	0.000	0.000	0.000
40	A	131	VAL	0	0.031	0.031	14.988	-0.006	-0.006	0.000	0.000	0.000	0.000
41	A	132	ARG	1	0.866	0.935	17.281	0.003	0.003	0.000	0.000	0.000	0.000
42	A	133	MET	0	0.037	0.005	19.931	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	134	ALA	0	-0.026	0.002	17.589	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	135	ARG	1	0.806	0.866	19.719	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	136	GLN	0	-0.019	-0.009	22.165	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	137	LYS	1	0.961	0.983	20.603	0.091	0.091	0.000	0.000	0.000	0.000
47	A	138	MET	0	0.025	0.034	22.367	0.003	0.003	0.000	0.000	0.000	0.000
48	A	139	SER	0	-0.063	-0.023	24.396	0.005	0.005	0.000	0.000	0.000	0.000
49	A	140	GLU	-1	-0.867	-0.930	27.320	-0.030	-0.030	0.000	0.000	0.000	0.000
50	A	141	ILE	0	-0.064	-0.005	26.201	0.001	0.001	0.000	0.000	0.000	0.000
51	A	142	PHE	0	-0.014	-0.025	24.810	0.003	0.003	0.000	0.000	0.000	0.000
52	A	143	PRO	0	-0.028	-0.009	29.379	0.001	0.001	0.000	0.000	0.000	0.000
53	A	144	LEU	0	-0.034	-0.019	25.845	0.000	0.000	0.000	0.000	0.000	0.000
54	A	145	THR	0	0.003	-0.031	28.576	0.000	0.000	0.000	0.000	0.000	0.000
55	A	146	GLU	-1	-0.764	-0.899	29.727	0.031	0.031	0.000	0.000	0.000	0.000
56	A	147	GLU	-1	-0.840	-0.913	27.063	0.041	0.041	0.000	0.000	0.000	0.000
57	A	148	LEU	0	0.013	0.010	23.738	0.005	0.005	0.000	0.000	0.000	0.000
58	A	149	TRP	0	-0.009	-0.006	25.507	0.000	0.000	0.000	0.000	0.000	0.000
59	A	150	LEU	0	-0.025	-0.008	28.035	0.000	0.000	0.000	0.000	0.000	0.000
60	A	151	GLU	-1	-0.879	-0.927	20.574	0.086	0.086	0.000	0.000	0.000	0.000
61	A	152	TRP	0	-0.058	-0.034	23.624	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	153	LEU	0	0.016	0.002	24.614	0.000	0.000	0.000	0.000	0.000	0.000
63	A	154	HIS	0	0.018	0.007	25.912	0.000	0.000	0.000	0.000	0.000	0.000
64	A	155	ASP	-1	-0.770	-0.831	20.419	0.086	0.086	0.000	0.000	0.000	0.000
65	A	156	GLU	-1	-0.806	-0.906	23.691	0.012	0.012	0.000	0.000	0.000	0.000
66	A	157	ILE	0	-0.037	-0.015	25.875	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	158	SER	0	-0.116	-0.065	24.626	0.002	0.002	0.000	0.000	0.000	0.000
68	A	159	MET	0	-0.021	-0.004	20.304	0.002	0.002	0.000	0.000	0.000	0.000
69	A	160	ALA	0	-0.030	0.005	25.177	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	161	GLN	0	-0.079	-0.051	25.742	0.008	0.008	0.000	0.000	0.000	0.000
71	A	162	ASP	-1	-0.829	-0.921	30.152	0.010	0.010	0.000	0.000	0.000	0.000
72	A	163	GLY	0	-0.025	-0.006	33.331	0.001	0.001	0.000	0.000	0.000	0.000
73	A	164	LEU	0	-0.031	-0.030	33.460	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	165	ASP	-1	-0.785	-0.884	29.147	0.014	0.014	0.000	0.000	0.000	0.000
75	A	166	ARG	1	0.855	0.946	31.653	-0.023	-0.023	0.000	0.000	0.000	0.000
76	A	167	GLU	-1	-0.835	-0.928	34.451	0.011	0.011	0.000	0.000	0.000	0.000
77	A	168	HIS	0	-0.015	-0.013	30.806	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	169	VAL	0	0.030	0.017	29.722	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	170	TYR	0	-0.064	-0.042	32.000	0.001	0.001	0.000	0.000	0.000	0.000
80	A	171	ASP	-1	-0.885	-0.937	33.749	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	172	LEU	0	-0.037	-0.008	27.496	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	173	PHE	0	0.067	0.018	31.819	0.000	0.000	0.000	0.000	0.000	0.000
83	A	174	GLU	-1	-0.818	-0.852	34.138	0.006	0.006	0.000	0.000	0.000	0.000
84	A	175	LYS	1	0.813	0.902	28.913	0.016	0.016	0.000	0.000	0.000	0.000
85	A	176	ALA	0	0.015	0.015	31.746	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	177	VAL	0	-0.046	-0.044	33.075	0.000	0.000	0.000	0.000	0.000	0.000
87	A	178	LYS	1	0.773	0.886	36.149	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	179	ASP	-1	-0.764	-0.862	31.955	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	180	TYR	0	0.008	-0.013	32.323	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	181	ILE	0	0.008	0.012	37.059	0.001	0.001	0.000	0.000	0.000	0.000
91	A	182	CYS	0	-0.029	-0.001	35.541	0.001	0.001	0.000	0.000	0.000	0.000
92	A	183	PRO	0	0.016	0.000	37.264	0.000	0.000	0.000	0.000	0.000	0.000
93	A	184	ASN	0	0.003	0.000	34.453	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	185	ILE	0	0.056	0.034	32.048	0.001	0.001	0.000	0.000	0.000	0.000
95	A	186	TRP	0	0.003	-0.004	35.088	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	187	LEU	0	0.003	0.008	37.924	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	188	GLU	-1	-0.872	-0.948	32.746	0.046	0.046	0.000	0.000	0.000	0.000
98	A	189	TYR	0	-0.071	-0.048	35.801	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	190	GLY	0	0.033	0.007	37.052	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	191	GLN	0	0.013	0.014	36.275	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	192	TYR	0	0.078	0.035	32.701	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	193	SER	0	-0.112	-0.070	36.599	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	194	VAL	0	0.050	0.016	39.501	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	195	GLY	0	-0.034	-0.015	38.405	0.000	0.000	0.000	0.000	0.000	0.000
105	A	196	GLY	0	-0.064	-0.037	39.482	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	197	ILE	0	-0.027	-0.001	41.275	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	198	GLY	0	-0.008	0.003	44.278	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	199	GLN	0	0.013	0.006	42.141	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	200	LYS	1	0.812	0.881	39.890	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	201	GLY	0	0.016	0.024	44.869	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	202	GLY	0	-0.012	-0.009	44.699	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	203	LEU	0	0.044	0.022	45.148	0.001	0.001	0.000	0.000	0.000	0.000
113	A	204	GLU	-1	-0.825	-0.916	47.673	0.012	0.012	0.000	0.000	0.000	0.000
114	A	205	LYS	1	0.850	0.938	40.240	-0.011	-0.011	0.000	0.000	0.000	0.000
115	A	206	VAL	0	0.038	0.033	43.188	0.000	0.000	0.000	0.000	0.000	0.000
116	A	207	ARG	1	0.816	0.866	44.749	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	208	SER	0	-0.070	-0.021	45.465	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	209	VAL	0	-0.025	-0.013	40.247	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	210	PHE	0	0.072	0.027	42.486	0.000	0.000	0.000	0.000	0.000	0.000
120	A	211	GLU	-1	-0.759	-0.825	45.316	0.013	0.013	0.000	0.000	0.000	0.000
121	A	212	ARG	1	0.765	0.851	41.241	-0.008	-0.008	0.000	0.000	0.000	0.000
122	A	213	ALA	0	0.037	0.023	42.569	0.000	0.000	0.000	0.000	0.000	0.000
123	A	214	LEU	0	-0.034	-0.008	43.885	0.000	0.000	0.000	0.000	0.000	0.000
124	A	215	SER	0	-0.048	-0.020	47.204	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	216	SER	0	-0.070	-0.009	42.885	0.000	0.000	0.000	0.000	0.000	0.000
126	A	217	VAL	0	0.026	-0.010	41.591	0.000	0.000	0.000	0.000	0.000	0.000
127	A	218	GLY	0	0.034	0.012	45.011	0.001	0.001	0.000	0.000	0.000	0.000
128	A	219	LEU	0	-0.002	-0.014	47.992	0.000	0.000	0.000	0.000	0.000	0.000
129	A	220	HIS	0	-0.043	-0.016	42.378	0.000	0.000	0.000	0.000	0.000	0.000
130	A	221	MET	0	-0.003	0.016	46.991	0.001	0.001	0.000	0.000	0.000	0.000
131	A	222	THR	0	0.014	-0.013	44.180	0.000	0.000	0.000	0.000	0.000	0.000
132	A	223	LYS	1	0.922	0.946	37.061	-0.031	-0.031	0.000	0.000	0.000	0.000
133	A	224	GLY	0	0.043	0.042	43.299	0.001	0.001	0.000	0.000	0.000	0.000
134	A	225	LEU	0	-0.010	0.010	45.702	0.000	0.000	0.000	0.000	0.000	0.000
135	A	226	ALA	0	0.066	0.039	41.995	0.000	0.000	0.000	0.000	0.000	0.000
136	A	227	LEU	0	-0.030	-0.019	41.095	0.000	0.000	0.000	0.000	0.000	0.000
137	A	228	TRP	0	-0.021	-0.029	44.465	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	229	GLU	-1	-0.903	-0.951	46.087	0.028	0.028	0.000	0.000	0.000	0.000
139	A	230	ALA	0	0.065	0.031	43.020	0.000	0.000	0.000	0.000	0.000	0.000
140	A	231	TYR	0	-0.097	-0.068	44.956	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	232	ARG	1	0.823	0.877	47.259	-0.023	-0.023	0.000	0.000	0.000	0.000
142	A	233	GLU	-1	-0.901	-0.938	44.571	0.032	0.032	0.000	0.000	0.000	0.000
143	A	234	PHE	0	-0.033	-0.019	45.394	0.000	0.000	0.000	0.000	0.000	0.000
144	A	235	GLU	-1	-0.782	-0.892	47.316	0.015	0.015	0.000	0.000	0.000	0.000
145	A	236	SER	0	-0.105	-0.048	50.175	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	237	ALA	0	-0.011	-0.006	48.273	0.000	0.000	0.000	0.000	0.000	0.000
147	A	238	ILE	0	-0.045	-0.010	49.540	0.000	0.000	0.000	0.000	0.000	0.000
148	A	239	VAL	0	-0.018	-0.009	51.517	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	240	GLU	-1	-0.934	-0.969	54.481	0.015	0.015	0.000	0.000	0.000	0.000
150	A	241	ALA	0	-0.061	-0.026	56.893	0.000	0.000	0.000	0.000	0.000	0.000
151	A	242	ALA	0	-0.001	-0.012	59.264	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	243	ARG	1	0.845	0.925	59.900	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	244	LEU	0	0.071	0.026	57.020	0.000	0.000	0.000	0.000	0.000	0.000
154	A	245	GLU	-1	-0.771	-0.876	59.355	0.012	0.012	0.000	0.000	0.000	0.000
155	A	246	LYS	1	0.852	0.923	54.324	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	247	VAL	0	0.066	0.039	53.729	0.000	0.000	0.000	0.000	0.000	0.000
157	A	248	HIS	0	0.090	0.083	55.742	0.000	0.000	0.000	0.000	0.000	0.000
158	A	249	SER	0	-0.069	-0.027	57.428	0.000	0.000	0.000	0.000	0.000	0.000
159	A	250	LEU	0	0.028	0.015	51.203	0.000	0.000	0.000	0.000	0.000	0.000
160	A	251	PHE	0	0.036	0.023	54.928	0.000	0.000	0.000	0.000	0.000	0.000
161	A	252	ARG	1	0.866	0.924	56.296	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	253	ARG	1	0.751	0.846	52.027	-0.013	-0.013	0.000	0.000	0.000	0.000
163	A	254	GLN	0	0.058	0.033	51.792	0.000	0.000	0.000	0.000	0.000	0.000
164	A	255	LEU	0	0.013	0.012	54.568	0.000	0.000	0.000	0.000	0.000	0.000
165	A	256	ALA	0	-0.096	-0.040	57.638	0.000	0.000	0.000	0.000	0.000	0.000
166	A	257	ILE	0	-0.024	-0.007	52.339	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	258	PRO	0	-0.056	-0.019	54.363	0.001	0.001	0.000	0.000	0.000	0.000
168	A	259	LEU	0	0.007	-0.008	49.132	0.000	0.000	0.000	0.000	0.000	0.000
169	A	260	TYR	0	-0.003	-0.031	49.038	0.000	0.000	0.000	0.000	0.000	0.000
170	A	261	ASP	-1	-0.916	-0.945	50.980	0.026	0.026	0.000	0.000	0.000	0.000
171	A	262	MET	0	0.002	0.038	53.027	0.000	0.000	0.000	0.000	0.000	0.000
172	A	263	GLU	-1	-0.847	-0.924	54.847	0.020	0.020	0.000	0.000	0.000	0.000
173	A	264	ALA	0	-0.018	-0.001	53.370	0.000	0.000	0.000	0.000	0.000	0.000
174	A	265	THR	0	0.009	-0.006	52.292	0.000	0.000	0.000	0.000	0.000	0.000
175	A	266	PHE	0	-0.042	-0.034	55.215	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	267	ALA	0	-0.027	-0.017	58.294	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	268	GLU	-1	-0.832	-0.897	53.224	0.023	0.023	0.000	0.000	0.000	0.000
178	A	269	TYR	0	-0.030	-0.047	57.304	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	270	GLU	-1	-0.929	-0.966	59.025	0.015	0.015	0.000	0.000	0.000	0.000
180	A	271	GLH	0	-0.082	-0.044	59.117	0.000	0.000	0.000	0.000	0.000	0.000
181	A	272	TRP	0	-0.022	-0.024	56.220	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	273	SER	0	-0.077	-0.043	59.866	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	274	GLU	-1	-0.951	-0.967	62.721	0.016	0.016	0.000	0.000	0.000	0.000
184	A	275	ASP	-1	-0.963	-0.984	65.578	0.012	0.012	0.000	0.000	0.000	0.000
185	A	276	PRO	0	-0.041	0.004	66.905	0.000	0.000	0.000	0.000	0.000	0.000
186	A	277	ILE	0	0.029	0.009	62.824	0.000	0.000	0.000	0.000	0.000	0.000
187	A	278	PRO	0	-0.052	-0.030	65.048	0.000	0.000	0.000	0.000	0.000	0.000
188	A	279	GLU	-1	-0.864	-0.944	67.510	0.010	0.010	0.000	0.000	0.000	0.000
189	A	280	SER	0	-0.069	-0.041	67.316	0.000	0.000	0.000	0.000	0.000	0.000
190	A	281	VAL	0	0.051	0.005	62.463	0.000	0.000	0.000	0.000	0.000	0.000
191	A	282	ILE	0	0.081	0.068	63.615	0.000	0.000	0.000	0.000	0.000	0.000
192	A	283	GLN	0	-0.005	0.019	65.357	0.000	0.000	0.000	0.000	0.000	0.000
193	A	284	ASN	0	0.003	-0.012	61.834	0.000	0.000	0.000	0.000	0.000	0.000
194	A	285	TYR	0	0.128	0.069	58.882	0.000	0.000	0.000	0.000	0.000	0.000
195	A	286	ASN	0	-0.034	-0.028	61.351	0.001	0.001	0.000	0.000	0.000	0.000
196	A	287	LYS	1	0.838	0.910	63.157	-0.010	-0.010	0.000	0.000	0.000	0.000
197	A	288	ALA	0	0.048	0.031	57.875	0.000	0.000	0.000	0.000	0.000	0.000
198	A	289	LEU	0	0.055	0.019	58.663	0.000	0.000	0.000	0.000	0.000	0.000
199	A	290	GLN	0	0.032	0.031	60.084	0.000	0.000	0.000	0.000	0.000	0.000
200	A	291	GLN	0	-0.054	-0.051	57.589	0.000	0.000	0.000	0.000	0.000	0.000
201	A	292	LEU	0	0.043	0.022	53.480	0.000	0.000	0.000	0.000	0.000	0.000
202	A	293	GLU	-1	-0.936	-0.978	56.185	0.015	0.015	0.000	0.000	0.000	0.000
203	A	294	LYS	1	0.794	0.910	58.566	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	295	TYR	0	-0.077	-0.092	53.309	0.000	0.000	0.000	0.000	0.000	0.000
205	A	296	LYS	1	0.920	0.999	52.774	-0.021	-0.021	0.000	0.000	0.000	0.000
206	A	297	PRO	0	0.047	0.022	52.795	0.001	0.001	0.000	0.000	0.000	0.000
207	A	298	TYR	0	-0.010	-0.005	51.809	0.000	0.000	0.000	0.000	0.000	0.000
208	A	299	GLU	-1	-0.732	-0.811	47.770	0.020	0.020	0.000	0.000	0.000	0.000
209	A	300	GLU	-1	-0.928	-0.977	47.949	0.022	0.022	0.000	0.000	0.000	0.000
210	A	301	ALA	0	0.005	0.012	49.106	0.001	0.001	0.000	0.000	0.000	0.000
211	A	302	LEU	0	-0.048	-0.026	44.725	0.000	0.000	0.000	0.000	0.000	0.000
212	A	303	LEU	0	-0.049	-0.017	43.362	0.001	0.001	0.000	0.000	0.000	0.000
213	A	304	GLN	0	-0.045	-0.025	44.633	0.001	0.001	0.000	0.000	0.000	0.000
214	A	305	ALA	0	-0.021	0.009	45.271	0.001	0.001	0.000	0.000	0.000	0.000
215	A	306	GLU	-1	-0.955	-0.974	39.007	0.030	0.030	0.000	0.000	0.000	0.000
216	A	307	ALA	0	-0.040	-0.021	37.548	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	308	PRO	0	0.020	0.010	37.633	0.001	0.001	0.000	0.000	0.000	0.000
218	A	309	ARG	1	0.880	0.911	39.322	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	310	LEU	0	0.044	0.050	42.883	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	311	ALA	0	0.020	0.009	44.461	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	312	GLU	-1	-0.834	-0.917	46.380	0.015	0.015	0.000	0.000	0.000	0.000
222	A	313	TYR	0	-0.019	-0.037	41.609	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	314	GLN	0	-0.063	-0.031	46.718	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	315	ALA	0	-0.011	0.001	49.324	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	316	TYR	0	-0.073	-0.071	48.877	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	317	ILE	0	-0.001	-0.009	46.835	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	318	ASP	-1	-0.853	-0.901	51.215	0.005	0.005	0.000	0.000	0.000	0.000
228	A	319	PHE	0	-0.051	-0.023	54.544	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	320	GLU	-1	-0.710	-0.825	52.395	0.010	0.010	0.000	0.000	0.000	0.000
230	A	321	MET	0	-0.017	0.006	54.261	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	322	LYS	1	0.872	0.943	56.030	-0.007	-0.007	0.000	0.000	0.000	0.000
232	A	323	ILE	0	-0.076	-0.042	57.603	0.000	0.000	0.000	0.000	0.000	0.000
233	A	324	GLY	0	-0.033	-0.004	57.961	0.000	0.000	0.000	0.000	0.000	0.000
234	A	325	ASP	-1	-0.860	-0.937	55.941	0.008	0.008	0.000	0.000	0.000	0.000
235	A	326	PRO	0	0.016	-0.017	54.681	0.000	0.000	0.000	0.000	0.000	0.000
236	A	327	ALA	0	0.034	0.025	51.900	0.000	0.000	0.000	0.000	0.000	0.000
237	A	328	ARG	1	0.882	0.931	50.752	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	329	ILE	0	0.002	0.019	50.871	0.001	0.001	0.000	0.000	0.000	0.000
239	A	330	GLN	0	-0.018	-0.017	48.254	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	331	LEU	0	-0.005	0.012	45.657	0.000	0.000	0.000	0.000	0.000	0.000
241	A	332	ILE	0	-0.017	-0.005	45.878	0.001	0.001	0.000	0.000	0.000	0.000
242	A	333	PHE	0	0.035	-0.001	46.153	0.000	0.000	0.000	0.000	0.000	0.000
243	A	334	GLU	-1	-0.791	-0.862	41.292	0.005	0.005	0.000	0.000	0.000	0.000
244	A	335	ARG	1	0.769	0.841	41.389	-0.018	-0.018	0.000	0.000	0.000	0.000
245	A	336	ALA	0	0.041	0.027	41.562	0.001	0.001	0.000	0.000	0.000	0.000
246	A	337	LEU	0	-0.018	-0.017	40.144	0.000	0.000	0.000	0.000	0.000	0.000
247	A	338	VAL	0	-0.060	-0.026	36.628	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	339	GLU	-1	-0.787	-0.859	35.966	0.026	0.026	0.000	0.000	0.000	0.000
249	A	340	ASN	0	-0.077	-0.052	37.337	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	341	CYS	0	0.015	0.013	34.006	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	342	LEU	0	0.056	0.014	32.676	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	343	VAL	0	0.012	0.010	36.947	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	344	PRO	0	0.058	0.031	40.268	0.000	0.000	0.000	0.000	0.000	0.000
254	A	345	ASP	-1	-0.882	-0.961	42.173	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	346	LEU	0	-0.045	-0.012	42.326	0.000	0.000	0.000	0.000	0.000	0.000
256	A	347	TRP	0	0.027	0.005	38.099	0.000	0.000	0.000	0.000	0.000	0.000
257	A	348	ILE	0	-0.022	-0.008	44.089	-0.001	-0.001	0.000	0.000	0.000	0.000
258	A	349	ARG	1	0.757	0.858	47.295	-0.004	-0.004	0.000	0.000	0.000	0.000
259	A	350	TYR	0	-0.015	-0.026	44.158	0.000	0.000	0.000	0.000	0.000	0.000
260	A	351	SER	0	0.015	0.003	46.364	0.000	0.000	0.000	0.000	0.000	0.000
261	A	352	GLN	0	0.007	-0.004	48.173	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	353	TYR	0	0.008	0.010	51.394	0.000	0.000	0.000	0.000	0.000	0.000
263	A	354	LEU	0	0.026	-0.001	48.198	0.000	0.000	0.000	0.000	0.000	0.000
264	A	355	ASP	-1	-0.820	-0.882	51.550	-0.007	-0.007	0.000	0.000	0.000	0.000
265	A	356	ARG	1	0.855	0.920	53.358	0.003	0.003	0.000	0.000	0.000	0.000
266	A	357	GLN	0	-0.030	-0.020	55.884	0.000	0.000	0.000	0.000	0.000	0.000
267	A	358	LEU	0	0.024	0.050	51.633	0.000	0.000	0.000	0.000	0.000	0.000
268	A	359	LYS	1	0.834	0.913	55.404	0.002	0.002	0.000	0.000	0.000	0.000
269	A	360	VAL	0	0.050	0.024	52.230	0.000	0.000	0.000	0.000	0.000	0.000
270	A	361	LYS	1	0.933	0.965	50.401	0.008	0.008	0.000	0.000	0.000	0.000
271	A	362	ASP	-1	-0.882	-0.946	47.827	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	363	LEU	0	-0.002	-0.004	46.848	0.000	0.000	0.000	0.000	0.000	0.000
273	A	364	VAL	0	0.033	0.020	46.858	0.000	0.000	0.000	0.000	0.000	0.000
274	A	365	LEU	0	-0.024	-0.015	46.175	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	366	SER	0	-0.031	-0.001	42.882	-0.001	-0.001	0.000	0.000	0.000	0.000
276	A	367	VAL	0	0.023	0.008	42.295	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	368	HIS	0	-0.026	-0.022	42.926	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	369	ASN	0	-0.027	-0.008	38.388	-0.003	-0.003	0.000	0.000	0.000	0.000
279	A	370	ARG	1	0.801	0.856	38.105	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	371	ALA	0	0.034	0.033	38.199	0.000	0.000	0.000	0.000	0.000	0.000
281	A	372	ILE	0	-0.057	-0.023	38.722	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	373	ARG	1	0.817	0.916	30.755	0.014	0.014	0.000	0.000	0.000	0.000
283	A	374	ASN	0	-0.011	0.003	34.167	0.001	0.001	0.000	0.000	0.000	0.000
284	A	375	CYS	0	-0.036	-0.004	35.037	0.001	0.001	0.000	0.000	0.000	0.000
285	A	376	PRO	0	0.021	0.019	33.973	0.000	0.000	0.000	0.000	0.000	0.000
286	A	377	TRP	0	0.067	0.040	33.626	-0.002	-0.002	0.000	0.000	0.000	0.000
287	A	378	THR	0	0.000	0.001	38.041	0.001	0.001	0.000	0.000	0.000	0.000
288	A	379	VAL	0	0.026	0.023	41.680	0.001	0.001	0.000	0.000	0.000	0.000
289	A	380	ALA	0	0.059	0.025	43.737	0.001	0.001	0.000	0.000	0.000	0.000
290	A	381	LEU	0	-0.050	-0.022	41.050	0.001	0.001	0.000	0.000	0.000	0.000
291	A	382	TRP	0	0.025	-0.010	37.571	0.001	0.001	0.000	0.000	0.000	0.000
292	A	383	SER	0	-0.026	-0.020	44.182	0.000	0.000	0.000	0.000	0.000	0.000
293	A	384	ARG	1	0.876	0.925	47.289	0.008	0.008	0.000	0.000	0.000	0.000
294	A	385	TYR	0	0.037	0.025	41.722	0.000	0.000	0.000	0.000	0.000	0.000
295	A	386	LEU	0	0.014	0.000	46.051	0.000	0.000	0.000	0.000	0.000	0.000
296	A	387	LEU	0	0.033	0.016	48.439	0.001	0.001	0.000	0.000	0.000	0.000
297	A	388	ALA	0	-0.051	-0.006	48.874	0.001	0.001	0.000	0.000	0.000	0.000
298	A	389	MET	0	-0.050	-0.025	45.522	0.000	0.000	0.000	0.000	0.000	0.000
299	A	390	GLU	-1	-0.780	-0.854	50.091	-0.012	-0.012	0.000	0.000	0.000	0.000
300	A	391	ARG	1	0.757	0.848	52.330	0.008	0.008	0.000	0.000	0.000	0.000
301	A	392	HIS	0	-0.024	-0.009	52.064	0.001	0.001	0.000	0.000	0.000	0.000
302	A	393	GLY	0	0.012	0.014	53.928	0.000	0.000	0.000	0.000	0.000	0.000
303	A	394	VAL	0	-0.104	-0.047	47.764	0.000	0.000	0.000	0.000	0.000	0.000
304	A	395	ASP	-1	-0.846	-0.929	49.238	-0.017	-0.017	0.000	0.000	0.000	0.000
305	A	396	HIS	0	0.068	0.043	49.643	0.000	0.000	0.000	0.000	0.000	0.000
306	A	397	GLN	0	0.008	-0.005	46.509	0.000	0.000	0.000	0.000	0.000	0.000
307	A	398	VAL	0	0.017	0.009	43.998	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	399	ILE	0	0.038	0.027	44.940	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	400	SER	0	-0.004	-0.001	46.112	-0.001	-0.001	0.000	0.000	0.000	0.000
310	A	401	VAL	0	0.026	0.016	40.467	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	402	THR	0	-0.065	-0.053	41.444	-0.002	-0.002	0.000	0.000	0.000	0.000
312	A	403	PHE	0	0.025	0.011	42.135	0.000	0.000	0.000	0.000	0.000	0.000
313	A	404	GLU	-1	-0.791	-0.859	40.804	-0.033	-0.033	0.000	0.000	0.000	0.000
314	A	405	LYS	1	0.908	0.969	37.270	0.022	0.022	0.000	0.000	0.000	0.000
315	A	406	ALA	0	0.012	0.002	38.342	-0.001	-0.001	0.000	0.000	0.000	0.000
316	A	407	LEU	0	-0.057	-0.022	40.218	0.000	0.000	0.000	0.000	0.000	0.000
317	A	408	ASN	0	-0.075	-0.053	35.595	-0.004	-0.004	0.000	0.000	0.000	0.000
318	A	409	ALA	0	-0.011	0.020	35.471	-0.003	-0.003	0.000	0.000	0.000	0.000
319	A	410	GLY	0	0.023	0.006	35.231	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	411	PHE	0	-0.047	-0.016	36.189	0.002	0.002	0.000	0.000	0.000	0.000
321	A	412	ILE	0	0.015	-0.001	37.086	-0.003	-0.003	0.000	0.000	0.000	0.000
322	A	413	GLN	0	-0.013	-0.015	39.641	0.001	0.001	0.000	0.000	0.000	0.000
323	A	414	ALA	0	0.045	0.044	43.315	-0.001	-0.001	0.000	0.000	0.000	0.000
324	A	415	THR	0	0.034	0.007	45.436	0.000	0.000	0.000	0.000	0.000	0.000
325	A	416	ASP	-1	-0.848	-0.936	43.246	-0.020	-0.020	0.000	0.000	0.000	0.000
326	A	417	TYR	0	0.032	0.021	38.937	0.001	0.001	0.000	0.000	0.000	0.000
327	A	418	VAL	0	0.001	0.005	45.588	0.000	0.000	0.000	0.000	0.000	0.000
328	A	419	GLU	-1	-0.878	-0.925	47.893	-0.014	-0.014	0.000	0.000	0.000	0.000
329	A	420	ILE	0	0.035	0.011	44.194	0.001	0.001	0.000	0.000	0.000	0.000
330	A	421	TRP	0	0.012	-0.003	46.025	0.001	0.001	0.000	0.000	0.000	0.000
331	A	422	GLN	0	-0.028	-0.014	49.116	0.001	0.001	0.000	0.000	0.000	0.000
332	A	423	ALA	0	-0.017	-0.001	49.253	0.001	0.001	0.000	0.000	0.000	0.000
333	A	424	TYR	0	-0.006	-0.010	48.478	0.001	0.001	0.000	0.000	0.000	0.000
334	A	425	LEU	0	0.013	0.002	50.555	0.000	0.000	0.000	0.000	0.000	0.000
335	A	426	ASP	-1	-0.854	-0.917	53.735	-0.012	-0.012	0.000	0.000	0.000	0.000
336	A	427	TYR	0	-0.039	-0.032	51.443	0.001	0.001	0.000	0.000	0.000	0.000
337	A	428	LEU	0	-0.033	-0.026	51.800	0.001	0.001	0.000	0.000	0.000	0.000
338	A	429	ARG	1	0.907	0.958	55.225	0.012	0.012	0.000	0.000	0.000	0.000
339	A	430	ARG	1	0.683	0.792	55.333	0.013	0.013	0.000	0.000	0.000	0.000
340	A	431	ARG	1	0.812	0.892	54.783	0.017	0.017	0.000	0.000	0.000	0.000
341	A	432	VAL	0	-0.034	-0.012	59.218	0.000	0.000	0.000	0.000	0.000	0.000
342	A	433	ASP	-1	-0.877	-0.936	62.089	-0.010	-0.010	0.000	0.000	0.000	0.000
343	A	434	PHE	0	-0.005	-0.033	62.479	0.000	0.000	0.000	0.000	0.000	0.000
344	A	435	LYS	1	0.866	0.950	67.298	0.009	0.009	0.000	0.000	0.000	0.000
345	A	436	GLN	0	-0.026	-0.013	67.876	0.000	0.000	0.000	0.000	0.000	0.000
346	A	437	ASP	-1	-0.934	-0.950	68.835	-0.012	-0.012	0.000	0.000	0.000	0.000
347	A	438	SER	0	-0.034	-0.031	65.278	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	439	SER	0	0.007	-0.004	62.612	0.000	0.000	0.000	0.000	0.000	0.000
349	A	440	LYS	1	0.916	0.972	56.944	0.016	0.016	0.000	0.000	0.000	0.000
350	A	441	GLU	-1	-0.804	-0.910	58.118	-0.016	-0.016	0.000	0.000	0.000	0.000
351	A	442	LEU	0	0.007	0.006	58.601	0.000	0.000	0.000	0.000	0.000	0.000
352	A	443	GLU	-1	-0.856	-0.923	59.028	-0.018	-0.018	0.000	0.000	0.000	0.000
353	A	444	GLU	-1	-0.791	-0.872	54.072	-0.020	-0.020	0.000	0.000	0.000	0.000
354	A	445	LEU	0	-0.018	0.008	54.854	-0.001	-0.001	0.000	0.000	0.000	0.000
355	A	446	ARG	1	0.802	0.851	56.097	0.015	0.015	0.000	0.000	0.000	0.000
356	A	447	ALA	0	-0.005	-0.003	53.962	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	448	ALA	0	0.007	0.002	51.845	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	449	PHE	0	0.024	0.002	52.240	0.000	0.000	0.000	0.000	0.000	0.000
359	A	450	THR	0	-0.042	-0.021	53.433	0.000	0.000	0.000	0.000	0.000	0.000
360	A	451	ARG	1	0.806	0.876	43.946	0.030	0.030	0.000	0.000	0.000	0.000
361	A	452	ALA	0	0.015	0.015	49.236	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	453	LEU	0	-0.041	-0.033	49.954	0.000	0.000	0.000	0.000	0.000	0.000
363	A	454	GLU	-1	-0.814	-0.895	48.368	-0.032	-0.032	0.000	0.000	0.000	0.000
364	A	455	TYR	0	0.026	0.010	41.001	0.000	0.000	0.000	0.000	0.000	0.000
365	A	456	LEU	0	-0.049	-0.040	45.890	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	457	LYS	1	0.785	0.871	47.852	0.031	0.031	0.000	0.000	0.000	0.000
367	A	458	GLN	0	-0.038	-0.006	44.605	0.001	0.001	0.000	0.000	0.000	0.000
368	A	459	GLU	-1	-0.807	-0.911	41.033	-0.040	-0.040	0.000	0.000	0.000	0.000
369	A	460	VAL	0	-0.077	-0.038	42.029	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	461	GLU	-1	-0.796	-0.884	44.016	-0.027	-0.027	0.000	0.000	0.000	0.000
371	A	462	GLU	-1	-0.931	-0.963	41.647	-0.043	-0.043	0.000	0.000	0.000	0.000
372	A	463	ARG	1	0.819	0.930	35.882	0.039	0.039	0.000	0.000	0.000	0.000
373	A	464	PHE	0	-0.068	-0.046	40.177	0.000	0.000	0.000	0.000	0.000	0.000
374	A	465	ASN	0	-0.107	-0.038	42.500	0.002	0.002	0.000	0.000	0.000	0.000
375	A	466	GLU	-1	-0.895	-0.960	45.505	-0.021	-0.021	0.000	0.000	0.000	0.000
376	A	467	SER	0	-0.019	-0.029	47.929	-0.001	-0.001	0.000	0.000	0.000	0.000
377	A	468	GLY	0	0.011	0.022	48.441	0.000	0.000	0.000	0.000	0.000	0.000
378	A	469	ASP	-1	-0.846	-0.912	49.021	-0.017	-0.017	0.000	0.000	0.000	0.000
379	A	470	PRO	0	0.009	-0.003	52.361	0.000	0.000	0.000	0.000	0.000	0.000
380	A	471	SER	0	0.000	-0.021	54.644	0.001	0.001	0.000	0.000	0.000	0.000
381	A	472	CYS	0	-0.039	0.005	56.330	0.000	0.000	0.000	0.000	0.000	0.000
382	A	473	VAL	0	0.058	0.016	55.534	0.001	0.001	0.000	0.000	0.000	0.000
383	A	474	ILE	0	-0.015	-0.006	52.570	0.001	0.001	0.000	0.000	0.000	0.000
384	A	475	MET	0	0.006	0.001	56.064	0.000	0.000	0.000	0.000	0.000	0.000
385	A	476	GLN	0	-0.023	-0.011	58.638	0.001	0.001	0.000	0.000	0.000	0.000
386	A	477	ASN	0	-0.011	0.002	57.106	0.001	0.001	0.000	0.000	0.000	0.000
387	A	478	TRP	0	-0.014	-0.008	57.616	0.000	0.000	0.000	0.000	0.000	0.000
388	A	479	ALA	0	0.032	0.013	60.688	0.000	0.000	0.000	0.000	0.000	0.000
389	A	480	ARG	1	0.898	0.926	61.510	0.013	0.013	0.000	0.000	0.000	0.000
390	A	481	ILE	0	-0.034	-0.008	60.500	0.001	0.001	0.000	0.000	0.000	0.000
391	A	482	GLU	-1	-0.738	-0.837	62.897	-0.015	-0.015	0.000	0.000	0.000	0.000
392	A	483	ALA	0	0.008	0.000	65.881	0.000	0.000	0.000	0.000	0.000	0.000
393	A	484	ARG	1	0.853	0.943	68.343	0.010	0.010	0.000	0.000	0.000	0.000
394	A	485	LEU	0	-0.070	-0.037	64.703	0.000	0.000	0.000	0.000	0.000	0.000
395	A	486	CYS	0	-0.028	0.013	65.936	0.000	0.000	0.000	0.000	0.000	0.000
396	A	487	ASN	0	0.006	0.003	68.625	0.001	0.001	0.000	0.000	0.000	0.000
397	A	488	ASN	0	-0.063	-0.038	65.774	0.000	0.000	0.000	0.000	0.000	0.000
398	A	489	MET	0	0.077	0.038	68.760	0.000	0.000	0.000	0.000	0.000	0.000
399	A	490	GLN	0	-0.060	-0.040	67.722	0.000	0.000	0.000	0.000	0.000	0.000
400	A	491	LYS	1	0.911	0.950	61.174	0.019	0.019	0.000	0.000	0.000	0.000
401	A	492	ALA	0	0.028	0.014	65.204	0.000	0.000	0.000	0.000	0.000	0.000
402	A	493	ARG	1	0.804	0.881	66.427	0.012	0.012	0.000	0.000	0.000	0.000
403	A	494	GLU	-1	-0.785	-0.869	64.279	-0.018	-0.018	0.000	0.000	0.000	0.000
404	A	495	LEU	0	-0.036	-0.019	60.105	0.000	0.000	0.000	0.000	0.000	0.000
405	A	496	TRP	0	0.055	0.005	62.511	0.000	0.000	0.000	0.000	0.000	0.000
406	A	497	ASP	-1	-0.924	-0.946	64.892	-0.016	-0.016	0.000	0.000	0.000	0.000
407	A	498	SER	0	-0.047	-0.031	59.466	-0.001	-0.001	0.000	0.000	0.000	0.000
408	A	499	ILE	0	-0.035	-0.006	60.413	0.000	0.000	0.000	0.000	0.000	0.000
409	A	500	MET	0	-0.037	-0.015	61.444	0.000	0.000	0.000	0.000	0.000	0.000
410	A	501	THR	0	-0.041	-0.020	61.565	0.000	0.000	0.000	0.000	0.000	0.000
411	A	502	ARG	1	0.876	0.948	52.854	0.022	0.022	0.000	0.000	0.000	0.000
412	A	503	GLY	0	0.009	0.004	58.975	0.000	0.000	0.000	0.000	0.000	0.000
413	A	504	ASN	0	-0.029	-0.033	58.861	0.001	0.001	0.000	0.000	0.000	0.000
414	A	505	ALA	0	0.045	0.016	62.625	0.001	0.001	0.000	0.000	0.000	0.000
415	A	506	LYS	1	0.893	0.974	61.262	0.015	0.015	0.000	0.000	0.000	0.000
416	A	507	TYR	0	0.020	0.016	61.087	0.000	0.000	0.000	0.000	0.000	0.000
417	A	508	ALA	0	0.061	0.029	66.733	0.000	0.000	0.000	0.000	0.000	0.000
418	A	509	ASN	0	-0.003	-0.012	64.636	0.000	0.000	0.000	0.000	0.000	0.000
419	A	510	MET	0	0.041	0.033	61.641	0.000	0.000	0.000	0.000	0.000	0.000
420	A	511	TRP	0	-0.004	-0.026	66.426	0.000	0.000	0.000	0.000	0.000	0.000
421	A	512	LEU	0	0.005	-0.005	69.762	0.000	0.000	0.000	0.000	0.000	0.000
422	A	513	GLU	-1	-0.947	-0.964	65.581	-0.011	-0.011	0.000	0.000	0.000	0.000
423	A	514	TYR	0	-0.079	-0.058	68.179	0.000	0.000	0.000	0.000	0.000	0.000
424	A	515	TYR	0	0.031	0.006	69.524	0.000	0.000	0.000	0.000	0.000	0.000
425	A	516	ASN	0	0.026	-0.002	71.572	0.001	0.001	0.000	0.000	0.000	0.000
426	A	517	LEU	0	-0.004	0.011	67.324	0.000	0.000	0.000	0.000	0.000	0.000
427	A	518	GLU	-1	-0.745	-0.852	71.349	-0.012	-0.012	0.000	0.000	0.000	0.000
428	A	519	ARG	1	0.889	0.942	73.999	0.008	0.008	0.000	0.000	0.000	0.000
429	A	520	ALA	0	-0.089	-0.028	73.314	0.000	0.000	0.000	0.000	0.000	0.000
430	A	521	HIS	0	0.044	-0.002	70.848	0.000	0.000	0.000	0.000	0.000	0.000
431	A	522	GLY	0	0.007	0.015	74.928	0.000	0.000	0.000	0.000	0.000	0.000
432	A	523	ASP	-1	-0.818	-0.889	76.131	-0.010	-0.010	0.000	0.000	0.000	0.000
433	A	524	THR	0	0.068	-0.004	79.013	0.000	0.000	0.000	0.000	0.000	0.000
434	A	525	GLN	0	-0.012	0.012	80.399	0.000	0.000	0.000	0.000	0.000	0.000
435	A	526	HIS	0	-0.101	-0.094	74.607	-0.001	-0.001	0.000	0.000	0.000	0.000
436	A	527	CYS	0	0.015	0.018	76.398	0.000	0.000	0.000	0.000	0.000	0.000
437	A	528	ARG	1	0.838	0.912	77.792	0.008	0.008	0.000	0.000	0.000	0.000
438	A	529	LYS	1	0.840	0.935	73.784	0.012	0.012	0.000	0.000	0.000	0.000
439	A	530	ALA	0	-0.047	-0.029	73.558	0.000	0.000	0.000	0.000	0.000	0.000
440	A	531	LEU	0	0.050	0.021	74.443	0.000	0.000	0.000	0.000	0.000	0.000
441	A	532	HIS	0	0.049	0.032	76.737	0.000	0.000	0.000	0.000	0.000	0.000
442	A	533	ARG	1	0.940	0.970	70.864	0.013	0.013	0.000	0.000	0.000	0.000
443	A	534	ALA	0	0.042	0.037	72.602	0.000	0.000	0.000	0.000	0.000	0.000
444	A	535	VAL	0	0.033	0.031	73.532	0.000	0.000	0.000	0.000	0.000	0.000
445	A	536	GLN	0	-0.051	-0.027	74.656	0.000	0.000	0.000	0.000	0.000	0.000
446	A	537	CYS	0	-0.086	-0.040	69.625	0.000	0.000	0.000	0.000	0.000	0.000
447	A	538	THR	0	-0.055	-0.019	69.970	0.000	0.000	0.000	0.000	0.000	0.000
448	A	539	SER	0	-0.051	-0.034	67.501	0.000	0.000	0.000	0.000	0.000	0.000
449	A	540	ASP	-1	-0.798	-0.886	67.251	-0.010	-0.010	0.000	0.000	0.000	0.000
450	A	541	TYR	0	-0.009	-0.015	67.747	0.001	0.001	0.000	0.000	0.000	0.000
451	A	542	PRO	0	0.004	-0.001	72.428	0.000	0.000	0.000	0.000	0.000	0.000
452	A	543	GLU	-1	-0.770	-0.904	74.858	-0.008	-0.008	0.000	0.000	0.000	0.000
453	A	544	HIS	0	0.035	0.029	72.835	0.000	0.000	0.000	0.000	0.000	0.000
454	A	545	VAL	0	-0.020	-0.018	73.097	0.000	0.000	0.000	0.000	0.000	0.000
455	A	546	CYS	0	-0.045	-0.026	76.160	0.000	0.000	0.000	0.000	0.000	0.000
456	A	547	GLU	-1	-0.918	-0.954	79.376	-0.007	-0.007	0.000	0.000	0.000	0.000
457	A	548	VAL	0	-0.037	-0.005	76.198	0.000	0.000	0.000	0.000	0.000	0.000
458	A	549	LEU	0	-0.008	-0.003	79.405	0.000	0.000	0.000	0.000	0.000	0.000
459	A	550	LEU	0	0.015	0.005	81.038	0.000	0.000	0.000	0.000	0.000	0.000
460	A	551	THR	0	-0.053	-0.043	82.212	0.000	0.000	0.000	0.000	0.000	0.000
461	A	552	MET	0	-0.031	0.001	81.105	0.000	0.000	0.000	0.000	0.000	0.000
462	A	553	GLU	-1	-0.745	-0.870	83.411	-0.008	-0.008	0.000	0.000	0.000	0.000
463	A	554	ARG	1	0.920	0.973	86.288	0.006	0.006	0.000	0.000	0.000	0.000
464	A	555	THR	0	-0.113	-0.067	85.573	0.000	0.000	0.000	0.000	0.000	0.000
465	A	556	GLU	-1	-0.914	-0.941	83.795	-0.008	-0.008	0.000	0.000	0.000	0.000
466	A	557	GLY	0	-0.071	-0.015	87.886	0.000	0.000	0.000	0.000	0.000	0.000
467	A	558	SER	0	-0.055	-0.048	88.516	0.000	0.000	0.000	0.000	0.000	0.000
468	A	559	LEU	0	0.021	0.012	91.159	0.000	0.000	0.000	0.000	0.000	0.000
469	A	560	GLU	-1	-0.856	-0.945	91.893	-0.007	-0.007	0.000	0.000	0.000	0.000
470	A	561	ASP	-1	-0.839	-0.902	87.178	-0.008	-0.008	0.000	0.000	0.000	0.000
471	A	562	TRP	0	-0.014	-0.004	87.672	0.000	0.000	0.000	0.000	0.000	0.000
472	A	563	ASP	-1	-0.879	-0.941	89.012	-0.007	-0.007	0.000	0.000	0.000	0.000
473	A	564	ILE	0	-0.065	-0.042	85.364	0.000	0.000	0.000	0.000	0.000	0.000
474	A	565	ALA	0	-0.001	0.001	84.588	0.000	0.000	0.000	0.000	0.000	0.000
475	A	566	VAL	0	0.019	0.014	84.910	0.000	0.000	0.000	0.000	0.000	0.000
476	A	567	GLN	0	-0.015	0.001	86.433	0.000	0.000	0.000	0.000	0.000	0.000
477	A	568	LYS	1	0.859	0.939	80.854	0.009	0.009	0.000	0.000	0.000	0.000
478	A	569	THR	0	0.002	-0.006	81.879	0.000	0.000	0.000	0.000	0.000	0.000
479	A	570	GLU	-1	-0.919	-0.955	82.594	-0.007	-0.007	0.000	0.000	0.000	0.000
480	A	571	THR	0	-0.091	-0.066	82.444	0.000	0.000	0.000	0.000	0.000	0.000
481	A	572	ARG	1	0.776	0.884	73.078	0.010	0.010	0.000	0.000	0.000	0.000
482	A	573	LEU	0	-0.017	-0.025	78.765	0.000	0.000	0.000	0.000	0.000	0.000
483	A	574	ALA	0	-0.087	-0.015	80.719	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:92:GLY)