FMO DATABASE

FMODB ID: 98Y62

Calculation Name: 4RL5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4RL5

Chain ID: A

ChEMBL ID:

UniProt ID: Q9LZD3

Base Structure: X-ray

Registration Date: 2023-09-20

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	467
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7693032.528364
FMO2-HF: Nuclear repulsion	7503459.137896
FMO2-HF: Total energy	-189573.390468
FMO2-MP2: Total energy	-190127.635336

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:74:SER)

Summations of interaction energy for fragment #1(A:74: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.
-5.403	-1.7	1.355	-1.949	-3.109	0.009

Interaction energy analysis for fragmet #1(A:74:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / q_NPA : 0.011

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	76	ILE	0	0.065	0.034	3.923	-1.690	-0.041	-0.006	-0.783	-0.860	0.001
4	A	77	LEU	0	0.016	0.003	2.181	-2.016	-0.148	1.362	-1.152	-2.078	0.008
5	A	78	SER	0	0.006	0.017	4.943	-0.559	-0.373	-0.001	-0.014	-0.171	0.000
6	A	79	GLN	0	0.011	-0.004	6.701	-0.176	-0.176	0.000	0.000	0.000	0.000
7	A	80	PHE	0	0.022	-0.001	8.096	-0.144	-0.144	0.000	0.000	0.000	0.000
8	A	81	ASP	-1	-0.879	-0.914	8.637	0.038	0.038	0.000	0.000	0.000	0.000
9	A	82	LEU	0	0.009	-0.002	10.453	-0.079	-0.079	0.000	0.000	0.000	0.000
10	A	83	LEU	0	-0.022	-0.002	12.445	-0.056	-0.056	0.000	0.000	0.000	0.000
11	A	84	ARG	1	0.914	0.947	10.101	0.201	0.201	0.000	0.000	0.000	0.000
12	A	85	GLN	0	-0.026	-0.005	14.441	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	86	ALA	0	-0.005	-0.005	16.282	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	87	GLU	-1	-0.752	-0.876	18.118	0.030	0.030	0.000	0.000	0.000	0.000
15	A	88	THR	0	-0.101	-0.057	18.171	-0.024	-0.024	0.000	0.000	0.000	0.000
16	A	89	LYS	1	0.824	0.891	20.483	-0.198	-0.198	0.000	0.000	0.000	0.000
17	A	90	VAL	0	-0.062	-0.009	22.205	-0.002	-0.002	0.000	0.000	0.000	0.000
18	A	91	LEU	0	0.016	0.013	24.425	-0.016	-0.016	0.000	0.000	0.000	0.000
19	A	102	LEU	0	0.078	0.036	25.856	0.002	0.002	0.000	0.000	0.000	0.000
20	A	103	ASP	-1	-0.792	-0.892	21.307	0.256	0.256	0.000	0.000	0.000	0.000
21	A	104	ALA	0	0.039	0.019	19.979	0.039	0.039	0.000	0.000	0.000	0.000
22	A	105	ILE	0	0.051	0.033	20.305	0.019	0.019	0.000	0.000	0.000	0.000
23	A	106	ALA	0	0.046	0.021	21.639	0.018	0.018	0.000	0.000	0.000	0.000
24	A	107	GLN	0	0.009	0.017	14.963	0.057	0.057	0.000	0.000	0.000	0.000
25	A	108	LEU	0	0.035	0.014	16.876	0.051	0.051	0.000	0.000	0.000	0.000
26	A	109	ARG	1	0.921	0.959	18.156	-0.273	-0.273	0.000	0.000	0.000	0.000
27	A	110	LYS	1	0.855	0.922	15.611	-0.533	-0.533	0.000	0.000	0.000	0.000
28	A	111	ILE	0	0.027	0.013	12.892	0.063	0.063	0.000	0.000	0.000	0.000
29	A	112	ILE	0	0.001	0.001	14.243	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	113	ARG	1	0.946	0.975	16.624	-0.463	-0.463	0.000	0.000	0.000	0.000
31	A	114	TYR	0	0.009	0.011	11.116	0.015	0.015	0.000	0.000	0.000	0.000
32	A	115	PHE	0	0.006	-0.006	10.129	0.028	0.028	0.000	0.000	0.000	0.000
33	A	116	MET	0	-0.049	-0.008	13.649	-0.059	-0.059	0.000	0.000	0.000	0.000
34	A	117	SER	0	-0.077	-0.039	12.964	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	133	SER	0	0.024	0.006	22.644	0.005	0.005	0.000	0.000	0.000	0.000
36	A	134	LEU	0	0.041	0.009	19.165	0.005	0.005	0.000	0.000	0.000	0.000
37	A	135	LEU	0	0.027	0.012	22.534	0.007	0.007	0.000	0.000	0.000	0.000
38	A	136	ALA	0	0.032	0.021	24.202	0.001	0.001	0.000	0.000	0.000	0.000
39	A	137	LYS	1	0.803	0.901	23.664	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	138	ALA	0	-0.017	-0.014	25.193	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	139	GLN	0	-0.045	-0.030	27.334	0.006	0.006	0.000	0.000	0.000	0.000
42	A	140	SER	0	0.009	-0.008	29.851	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	141	LYS	1	0.848	0.905	30.547	-0.065	-0.065	0.000	0.000	0.000	0.000
44	A	142	LEU	0	0.002	0.012	30.580	-0.004	-0.004	0.000	0.000	0.000	0.000
45	A	143	GLU	-1	-0.768	-0.886	32.534	0.084	0.084	0.000	0.000	0.000	0.000
46	A	144	GLU	-1	-0.886	-0.941	35.330	0.047	0.047	0.000	0.000	0.000	0.000
47	A	145	GLU	-1	-0.870	-0.900	34.002	0.057	0.057	0.000	0.000	0.000	0.000
48	A	146	PHE	0	0.027	0.008	36.241	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	147	LYS	1	0.843	0.909	38.255	-0.058	-0.058	0.000	0.000	0.000	0.000
50	A	148	GLN	0	-0.021	-0.009	37.946	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	149	LEU	0	-0.025	-0.005	38.126	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	150	LEU	0	0.017	0.007	41.125	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	151	ALA	0	-0.005	0.022	43.851	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	152	SER	0	-0.026	-0.021	42.524	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	153	TYR	0	-0.009	0.004	42.533	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	154	SER	0	-0.018	-0.022	47.221	0.001	0.001	0.000	0.000	0.000	0.000
57	A	155	LYS	1	0.813	0.896	49.756	-0.045	-0.045	0.000	0.000	0.000	0.000
58	A	157	ALA	0	0.031	0.010	53.299	0.002	0.002	0.000	0.000	0.000	0.000
59	A	158	VAL	0	-0.027	-0.005	56.785	0.000	0.000	0.000	0.000	0.000	0.000
60	A	159	GLU	-1	-0.773	-0.882	58.577	0.025	0.025	0.000	0.000	0.000	0.000
61	A	160	PRO	0	-0.029	-0.020	61.766	0.001	0.001	0.000	0.000	0.000	0.000
62	A	161	ASP	-1	-0.945	-0.967	62.323	0.027	0.027	0.000	0.000	0.000	0.000
63	A	162	ARG	1	0.835	0.927	55.340	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	198	LEU	0	0.013	-0.003	54.306	0.000	0.000	0.000	0.000	0.000	0.000
65	A	199	PRO	0	0.059	0.025	56.788	0.000	0.000	0.000	0.000	0.000	0.000
66	A	200	ILE	0	-0.038	-0.007	50.570	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	201	LEU	0	0.091	0.056	52.191	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	202	ILE	0	-0.011	0.005	45.796	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	203	PRO	0	0.009	0.004	45.793	0.001	0.001	0.000	0.000	0.000	0.000
70	A	204	SER	0	0.079	0.031	45.934	0.002	0.002	0.000	0.000	0.000	0.000
71	A	205	ARG	1	0.922	0.951	39.229	-0.060	-0.060	0.000	0.000	0.000	0.000
72	A	206	VAL	0	-0.006	-0.012	40.916	0.004	0.004	0.000	0.000	0.000	0.000
73	A	207	LEU	0	0.022	0.035	41.546	0.001	0.001	0.000	0.000	0.000	0.000
74	A	208	PRO	0	0.047	0.015	38.998	0.003	0.003	0.000	0.000	0.000	0.000
75	A	209	LEU	0	-0.030	-0.008	36.321	0.005	0.005	0.000	0.000	0.000	0.000
76	A	210	LEU	0	0.020	0.009	37.195	0.003	0.003	0.000	0.000	0.000	0.000
77	A	211	HIS	0	0.016	0.014	37.721	0.001	0.001	0.000	0.000	0.000	0.000
78	A	212	ASP	-1	-0.924	-0.941	32.495	0.145	0.145	0.000	0.000	0.000	0.000
79	A	213	LEU	0	-0.005	-0.021	33.113	0.004	0.004	0.000	0.000	0.000	0.000
80	A	214	ALA	0	0.023	0.007	35.159	0.000	0.000	0.000	0.000	0.000	0.000
81	A	215	GLN	0	-0.022	-0.006	32.560	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	216	GLN	0	-0.106	-0.062	29.491	0.013	0.013	0.000	0.000	0.000	0.000
83	A	217	MET	0	-0.015	0.007	32.255	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	218	VAL	0	-0.041	-0.004	33.545	0.005	0.005	0.000	0.000	0.000	0.000
85	A	219	GLN	0	-0.039	-0.005	35.598	-0.013	-0.013	0.000	0.000	0.000	0.000
86	A	220	ALA	0	0.071	0.014	35.736	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	221	GLY	0	-0.073	-0.015	37.821	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	222	HIS	0	0.006	0.006	38.964	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	223	GLN	0	0.007	-0.004	41.240	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	224	GLN	0	-0.052	-0.029	42.362	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	225	GLN	0	0.004	-0.007	37.846	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	226	LEU	0	-0.005	0.001	39.759	-0.003	-0.003	0.000	0.000	0.000	0.000
93	A	227	LEU	0	0.017	-0.005	42.229	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	228	GLN	0	-0.023	-0.004	45.058	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	229	ILE	0	0.001	0.004	41.188	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	230	TYR	0	0.015	0.009	44.873	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	231	ARG	1	0.768	0.866	46.970	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	232	ASP	-1	-0.815	-0.894	48.940	0.038	0.038	0.000	0.000	0.000	0.000
99	A	233	THR	0	-0.073	-0.049	46.921	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	234	ARG	1	0.861	0.898	47.819	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	235	SER	0	0.053	0.037	51.445	0.000	0.000	0.000	0.000	0.000	0.000
102	A	236	PHE	0	-0.035	-0.002	53.524	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	237	VAL	0	-0.002	-0.007	52.333	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	238	LEU	0	-0.009	0.023	55.087	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	239	GLU	-1	-0.798	-0.873	56.768	0.029	0.029	0.000	0.000	0.000	0.000
106	A	240	GLU	-1	-0.877	-0.942	58.424	0.024	0.024	0.000	0.000	0.000	0.000
107	A	241	SER	0	-0.035	-0.039	57.336	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	242	LEU	0	-0.004	0.006	60.025	0.000	0.000	0.000	0.000	0.000	0.000
109	A	243	LYS	1	0.742	0.842	61.260	-0.028	-0.028	0.000	0.000	0.000	0.000
110	A	244	LYS	1	0.759	0.870	60.688	-0.027	-0.027	0.000	0.000	0.000	0.000
111	A	245	LEU	0	-0.021	-0.005	63.607	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	246	GLY	0	-0.005	-0.005	66.703	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	247	VAL	0	-0.034	-0.010	64.974	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	248	GLU	-1	-0.834	-0.910	67.532	0.027	0.027	0.000	0.000	0.000	0.000
115	A	249	LYS	1	0.906	0.943	67.411	-0.022	-0.022	0.000	0.000	0.000	0.000
116	A	250	LEU	0	-0.077	-0.032	70.157	0.000	0.000	0.000	0.000	0.000	0.000
117	A	251	SER	0	0.042	0.026	70.059	0.000	0.000	0.000	0.000	0.000	0.000
118	A	252	LYS	1	0.889	0.920	71.958	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	253	GLU	-1	-0.755	-0.854	74.769	0.020	0.020	0.000	0.000	0.000	0.000
120	A	254	ASP	-1	-0.835	-0.895	77.624	0.018	0.018	0.000	0.000	0.000	0.000
121	A	255	VAL	0	-0.021	-0.021	76.473	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	256	GLN	0	0.096	0.044	78.624	0.000	0.000	0.000	0.000	0.000	0.000
123	A	257	ARG	1	0.899	0.962	79.951	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	258	MET	0	0.012	0.037	78.709	0.000	0.000	0.000	0.000	0.000	0.000
125	A	259	GLN	0	-0.010	-0.021	84.242	0.000	0.000	0.000	0.000	0.000	0.000
126	A	260	TRP	0	0.059	0.004	83.918	0.000	0.000	0.000	0.000	0.000	0.000
127	A	261	GLU	-1	-0.801	-0.906	85.427	0.016	0.016	0.000	0.000	0.000	0.000
128	A	262	VAL	0	-0.006	0.005	81.247	0.000	0.000	0.000	0.000	0.000	0.000
129	A	263	LEU	0	-0.052	-0.023	80.068	0.001	0.001	0.000	0.000	0.000	0.000
130	A	264	GLU	-1	-0.843	-0.923	80.702	0.020	0.020	0.000	0.000	0.000	0.000
131	A	265	ALA	0	0.048	0.022	80.912	0.001	0.001	0.000	0.000	0.000	0.000
132	A	266	LYS	1	0.842	0.907	76.641	-0.019	-0.019	0.000	0.000	0.000	0.000
133	A	267	ILE	0	0.003	0.019	76.209	0.001	0.001	0.000	0.000	0.000	0.000
134	A	268	GLY	0	0.039	0.024	76.401	0.001	0.001	0.000	0.000	0.000	0.000
135	A	269	ASN	0	-0.049	-0.036	74.099	0.001	0.001	0.000	0.000	0.000	0.000
136	A	270	TRP	0	0.013	0.008	70.680	0.001	0.001	0.000	0.000	0.000	0.000
137	A	271	ILE	0	-0.003	0.004	71.810	0.001	0.001	0.000	0.000	0.000	0.000
138	A	272	HIS	0	0.043	0.025	71.636	0.002	0.002	0.000	0.000	0.000	0.000
139	A	273	PHE	0	0.004	-0.005	68.554	0.001	0.001	0.000	0.000	0.000	0.000
140	A	274	MET	0	0.021	0.025	67.203	0.002	0.002	0.000	0.000	0.000	0.000
141	A	275	ARG	1	0.881	0.940	66.639	-0.028	-0.028	0.000	0.000	0.000	0.000
142	A	276	ILE	0	-0.028	-0.019	64.454	0.002	0.002	0.000	0.000	0.000	0.000
143	A	277	ALA	0	0.035	0.015	62.994	0.001	0.001	0.000	0.000	0.000	0.000
144	A	278	VAL	0	0.032	0.012	61.762	0.002	0.002	0.000	0.000	0.000	0.000
145	A	279	LYS	1	0.809	0.880	61.181	-0.036	-0.036	0.000	0.000	0.000	0.000
146	A	280	LEU	0	-0.046	-0.011	58.813	0.001	0.001	0.000	0.000	0.000	0.000
147	A	281	LEU	0	-0.005	-0.002	57.350	0.002	0.002	0.000	0.000	0.000	0.000
148	A	282	PHE	0	0.002	0.005	56.272	0.003	0.003	0.000	0.000	0.000	0.000
149	A	283	ALA	0	-0.016	-0.015	54.918	0.002	0.002	0.000	0.000	0.000	0.000
150	A	284	GLY	0	0.019	0.014	53.020	0.002	0.002	0.000	0.000	0.000	0.000
151	A	285	GLU	-1	-0.777	-0.880	51.723	0.065	0.065	0.000	0.000	0.000	0.000
152	A	286	ARG	1	0.761	0.859	47.929	-0.067	-0.067	0.000	0.000	0.000	0.000
153	A	287	GLN	0	0.011	0.020	46.885	0.000	0.000	0.000	0.000	0.000	0.000
154	A	288	VAL	0	0.013	-0.003	47.083	0.004	0.004	0.000	0.000	0.000	0.000
155	A	289	CYS	0	-0.040	-0.022	46.264	0.005	0.005	0.000	0.000	0.000	0.000
156	A	290	ASP	-1	-0.894	-0.918	45.420	0.080	0.080	0.000	0.000	0.000	0.000
157	A	291	GLN	0	-0.011	-0.033	41.636	0.000	0.000	0.000	0.000	0.000	0.000
158	A	292	ILE	0	-0.021	0.010	41.602	0.005	0.005	0.000	0.000	0.000	0.000
159	A	293	PHE	0	0.034	0.015	40.539	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	294	ARG	1	0.914	0.956	41.496	-0.089	-0.089	0.000	0.000	0.000	0.000
161	A	295	GLY	0	0.047	0.041	37.934	0.006	0.006	0.000	0.000	0.000	0.000
162	A	296	PHE	0	-0.048	-0.043	36.735	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	297	ASP	-1	-0.878	-0.937	35.982	0.124	0.124	0.000	0.000	0.000	0.000
164	A	298	SER	0	-0.011	-0.024	38.119	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	299	LEU	0	-0.002	-0.004	41.193	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	300	SER	0	0.014	-0.003	45.017	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	301	ASP	-1	-0.849	-0.942	47.091	0.066	0.066	0.000	0.000	0.000	0.000
168	A	302	GLN	0	-0.012	-0.016	48.785	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	303	CYS	0	-0.030	0.004	46.352	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	304	PHE	0	0.045	0.016	49.113	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	305	ALA	0	0.053	0.031	52.106	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	306	GLU	-1	-0.791	-0.882	49.648	0.052	0.052	0.000	0.000	0.000	0.000
173	A	307	VAL	0	-0.034	-0.013	50.382	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	308	THR	0	0.005	-0.021	53.357	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	309	VAL	0	-0.005	0.007	56.939	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	310	SER	0	0.008	-0.025	58.536	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	311	SER	0	0.036	0.008	59.193	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	312	VAL	0	-0.008	-0.013	60.514	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	313	SER	0	0.014	0.013	62.716	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	314	MET	0	-0.060	-0.014	62.686	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	315	LEU	0	0.049	0.023	63.832	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	316	LEU	0	-0.002	-0.009	65.767	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	317	SER	0	-0.042	-0.020	68.720	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	318	PHE	0	-0.019	-0.022	70.618	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	319	GLY	0	-0.016	0.001	72.484	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	320	ASP	-1	-0.837	-0.879	72.668	0.026	0.026	0.000	0.000	0.000	0.000
187	A	321	ALA	0	-0.141	-0.088	75.449	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	322	ILE	0	0.038	-0.005	78.323	0.000	0.000	0.000	0.000	0.000	0.000
189	A	323	ALA	0	0.055	0.031	79.279	0.000	0.000	0.000	0.000	0.000	0.000
190	A	324	ARG	1	0.770	0.888	80.807	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	325	SER	0	0.006	-0.012	82.981	0.000	0.000	0.000	0.000	0.000	0.000
192	A	326	LYS	1	0.935	0.962	81.413	-0.020	-0.020	0.000	0.000	0.000	0.000
193	A	327	ARG	1	0.733	0.827	84.919	-0.020	-0.020	0.000	0.000	0.000	0.000
194	A	328	SER	0	-0.030	-0.002	87.463	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	329	PRO	0	0.058	0.032	88.573	0.000	0.000	0.000	0.000	0.000	0.000
196	A	330	GLU	-1	-0.808	-0.867	90.265	0.016	0.016	0.000	0.000	0.000	0.000
197	A	331	LYS	1	0.758	0.865	85.294	-0.017	-0.017	0.000	0.000	0.000	0.000
198	A	332	LEU	0	0.002	0.004	84.874	0.001	0.001	0.000	0.000	0.000	0.000
199	A	333	PHE	0	0.002	0.002	84.843	0.001	0.001	0.000	0.000	0.000	0.000
200	A	334	VAL	0	0.074	0.042	80.518	0.001	0.001	0.000	0.000	0.000	0.000
201	A	335	LEU	0	-0.039	-0.007	79.969	0.001	0.001	0.000	0.000	0.000	0.000
202	A	336	LEU	0	-0.017	-0.012	80.026	0.001	0.001	0.000	0.000	0.000	0.000
203	A	337	ASP	-1	-0.753	-0.856	79.059	0.024	0.024	0.000	0.000	0.000	0.000
204	A	338	MET	0	-0.070	-0.028	76.053	0.001	0.001	0.000	0.000	0.000	0.000
205	A	339	TYR	0	-0.039	-0.014	75.354	0.001	0.001	0.000	0.000	0.000	0.000
206	A	340	GLU	-1	-0.824	-0.891	75.461	0.027	0.027	0.000	0.000	0.000	0.000
207	A	341	ILE	0	-0.040	-0.008	71.522	0.001	0.001	0.000	0.000	0.000	0.000
208	A	342	MET	0	-0.006	-0.002	68.974	0.001	0.001	0.000	0.000	0.000	0.000
209	A	343	ARG	1	0.849	0.909	70.547	-0.030	-0.030	0.000	0.000	0.000	0.000
210	A	344	GLU	-1	-0.943	-0.969	69.985	0.033	0.033	0.000	0.000	0.000	0.000
211	A	345	LEU	0	0.015	0.005	66.553	0.002	0.002	0.000	0.000	0.000	0.000
212	A	346	HIS	0	0.016	0.024	65.995	0.001	0.001	0.000	0.000	0.000	0.000
213	A	347	THR	0	0.044	0.012	64.639	0.002	0.002	0.000	0.000	0.000	0.000
214	A	348	GLU	-1	-0.838	-0.885	62.549	0.042	0.042	0.000	0.000	0.000	0.000
215	A	349	ILE	0	0.022	0.004	61.303	0.002	0.002	0.000	0.000	0.000	0.000
216	A	350	GLU	-1	-0.863	-0.934	60.810	0.047	0.047	0.000	0.000	0.000	0.000
217	A	351	THR	0	-0.019	-0.022	58.189	0.003	0.003	0.000	0.000	0.000	0.000
218	A	352	ILE	0	-0.078	-0.033	57.045	0.003	0.003	0.000	0.000	0.000	0.000
219	A	353	PHE	0	0.022	-0.014	55.837	0.002	0.002	0.000	0.000	0.000	0.000
220	A	354	LYS	1	0.822	0.927	53.033	-0.059	-0.059	0.000	0.000	0.000	0.000
221	A	355	GLY	0	-0.011	0.013	54.420	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	356	LYS	1	0.862	0.907	53.103	-0.046	-0.046	0.000	0.000	0.000	0.000
223	A	357	ALA	0	0.009	-0.001	52.324	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	358	CYS	0	-0.004	-0.007	54.336	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	359	LEU	0	-0.024	-0.001	56.709	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	360	GLU	-1	-0.715	-0.842	58.769	0.046	0.046	0.000	0.000	0.000	0.000
227	A	361	ILE	0	-0.016	0.010	58.462	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	362	ARG	1	0.821	0.912	59.516	-0.049	-0.049	0.000	0.000	0.000	0.000
229	A	363	ASP	-1	-0.887	-0.946	63.494	0.039	0.039	0.000	0.000	0.000	0.000
230	A	364	SER	0	0.020	0.008	64.695	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	365	ALA	0	0.005	0.010	65.996	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	366	THR	0	-0.018	-0.008	67.466	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	367	GLY	0	-0.020	-0.008	69.336	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	368	LEU	0	0.023	0.004	69.671	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	369	THR	0	-0.018	-0.020	71.235	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	370	LYS	1	0.931	0.967	73.451	-0.031	-0.031	0.000	0.000	0.000	0.000
237	A	371	ARG	1	0.802	0.879	75.200	-0.025	-0.025	0.000	0.000	0.000	0.000
238	A	372	LEU	0	0.022	0.026	75.429	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	373	ALA	0	0.036	0.013	77.848	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	374	GLN	0	-0.059	-0.034	79.525	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	375	THR	0	0.005	-0.021	80.571	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	376	ALA	0	0.026	0.005	82.250	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	377	GLN	0	-0.027	-0.009	83.300	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	378	GLU	-1	-0.817	-0.888	85.230	0.021	0.021	0.000	0.000	0.000	0.000
245	A	379	THR	0	-0.057	-0.045	86.464	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	380	PHE	0	-0.004	-0.004	87.069	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	381	GLY	0	0.029	0.026	90.626	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	382	ASP	-1	-0.818	-0.908	89.928	0.018	0.018	0.000	0.000	0.000	0.000
249	A	383	PHE	0	-0.030	-0.022	92.852	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	384	GLU	-1	-0.899	-0.966	94.554	0.018	0.018	0.000	0.000	0.000	0.000
251	A	385	GLU	-1	-0.812	-0.898	96.307	0.015	0.015	0.000	0.000	0.000	0.000
252	A	386	ALA	0	-0.006	-0.005	96.487	0.000	0.000	0.000	0.000	0.000	0.000
253	A	387	VAL	0	-0.032	-0.012	98.285	0.000	0.000	0.000	0.000	0.000	0.000
254	A	388	GLU	-1	-0.876	-0.928	100.542	0.014	0.014	0.000	0.000	0.000	0.000
255	A	389	LYS	1	0.764	0.874	99.041	-0.016	-0.016	0.000	0.000	0.000	0.000
256	A	390	ASP	-1	-0.825	-0.887	102.468	0.013	0.013	0.000	0.000	0.000	0.000
257	A	391	ALA	0	0.018	0.003	103.698	0.000	0.000	0.000	0.000	0.000	0.000
258	A	392	THR	0	-0.115	-0.053	105.968	0.000	0.000	0.000	0.000	0.000	0.000
259	A	393	LYS	1	1.033	1.004	106.972	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	394	THR	0	-0.002	0.009	110.296	0.000	0.000	0.000	0.000	0.000	0.000
261	A	395	ALA	0	0.045	0.008	111.239	0.000	0.000	0.000	0.000	0.000	0.000
262	A	396	VAL	0	-0.010	0.008	113.275	0.000	0.000	0.000	0.000	0.000	0.000
263	A	397	LEU	0	-0.037	-0.033	116.388	0.000	0.000	0.000	0.000	0.000	0.000
264	A	398	ASP	-1	-0.735	-0.865	115.991	0.011	0.011	0.000	0.000	0.000	0.000
265	A	399	GLY	0	0.018	-0.004	116.647	0.000	0.000	0.000	0.000	0.000	0.000
266	A	400	THR	0	0.015	0.028	112.568	0.000	0.000	0.000	0.000	0.000	0.000
267	A	401	VAL	0	-0.051	-0.027	107.853	0.000	0.000	0.000	0.000	0.000	0.000
268	A	402	HIS	0	0.029	0.017	107.586	0.000	0.000	0.000	0.000	0.000	0.000
269	A	403	PRO	0	0.044	0.000	104.979	0.000	0.000	0.000	0.000	0.000	0.000
270	A	404	LEU	0	0.029	0.038	101.653	0.000	0.000	0.000	0.000	0.000	0.000
271	A	405	THR	0	0.025	-0.013	102.571	0.000	0.000	0.000	0.000	0.000	0.000
272	A	406	SER	0	-0.022	-0.013	103.007	0.000	0.000	0.000	0.000	0.000	0.000
273	A	407	TYR	0	-0.022	-0.014	94.593	0.000	0.000	0.000	0.000	0.000	0.000
274	A	408	VAL	0	0.035	0.017	98.247	0.000	0.000	0.000	0.000	0.000	0.000
275	A	409	ILE	0	-0.048	-0.025	98.154	0.000	0.000	0.000	0.000	0.000	0.000
276	A	410	ASN	0	-0.047	-0.035	96.706	0.001	0.001	0.000	0.000	0.000	0.000
277	A	411	TYR	0	0.053	0.041	91.079	0.000	0.000	0.000	0.000	0.000	0.000
278	A	412	VAL	0	0.012	-0.003	93.349	0.001	0.001	0.000	0.000	0.000	0.000
279	A	413	LYS	1	0.792	0.890	91.858	-0.019	-0.019	0.000	0.000	0.000	0.000
280	A	414	PHE	0	-0.004	-0.001	90.257	0.000	0.000	0.000	0.000	0.000	0.000
281	A	415	LEU	0	-0.036	-0.013	89.234	0.001	0.001	0.000	0.000	0.000	0.000
282	A	416	PHE	0	-0.060	-0.043	89.152	0.001	0.001	0.000	0.000	0.000	0.000
283	A	417	ASP	-1	-0.793	-0.875	87.859	0.020	0.020	0.000	0.000	0.000	0.000
284	A	418	TYR	0	-0.050	-0.036	82.829	0.000	0.000	0.000	0.000	0.000	0.000
285	A	419	GLN	0	0.036	0.016	85.627	0.001	0.001	0.000	0.000	0.000	0.000
286	A	420	THR	0	-0.032	-0.020	81.839	0.000	0.000	0.000	0.000	0.000	0.000
287	A	421	THR	0	-0.090	-0.079	80.155	0.001	0.001	0.000	0.000	0.000	0.000
288	A	422	LEU	0	0.019	0.000	82.354	0.000	0.000	0.000	0.000	0.000	0.000
289	A	423	LYS	1	0.865	0.937	83.506	-0.025	-0.025	0.000	0.000	0.000	0.000
290	A	424	GLN	0	-0.032	-0.007	77.587	0.001	0.001	0.000	0.000	0.000	0.000
291	A	425	LEU	0	0.002	0.012	80.776	0.000	0.000	0.000	0.000	0.000	0.000
292	A	426	PHE	0	0.014	0.028	79.681	0.000	0.000	0.000	0.000	0.000	0.000
293	A	434	ASP	-1	-0.818	-0.900	85.179	0.026	0.026	0.000	0.000	0.000	0.000
294	A	435	SER	0	-0.031	-0.036	85.063	0.000	0.000	0.000	0.000	0.000	0.000
295	A	436	ASN	0	-0.056	-0.049	86.480	0.000	0.000	0.000	0.000	0.000	0.000
296	A	437	SER	0	0.022	0.015	89.663	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	438	GLN	0	-0.055	-0.034	85.778	0.000	0.000	0.000	0.000	0.000	0.000
298	A	439	LEU	0	0.044	0.038	89.321	0.000	0.000	0.000	0.000	0.000	0.000
299	A	440	ALA	0	0.051	0.037	91.144	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	441	SER	0	0.000	0.001	93.290	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	442	VAL	0	0.000	-0.003	90.698	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	443	THR	0	-0.005	-0.016	94.085	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	444	MET	0	-0.034	-0.031	96.271	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	445	ARG	1	0.898	0.970	95.530	-0.019	-0.019	0.000	0.000	0.000	0.000
305	A	446	ILE	0	0.035	0.016	95.219	0.000	0.000	0.000	0.000	0.000	0.000
306	A	447	MET	0	-0.031	-0.007	98.611	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	448	GLN	0	-0.053	-0.029	101.633	0.000	0.000	0.000	0.000	0.000	0.000
308	A	449	ALA	0	0.063	0.033	100.751	0.000	0.000	0.000	0.000	0.000	0.000
309	A	450	LEU	0	0.018	0.012	102.424	0.000	0.000	0.000	0.000	0.000	0.000
310	A	451	GLN	0	-0.030	-0.039	104.040	0.000	0.000	0.000	0.000	0.000	0.000
311	A	452	ASN	0	-0.028	-0.012	104.837	0.000	0.000	0.000	0.000	0.000	0.000
312	A	453	ASN	0	0.019	0.007	105.144	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	454	LEU	0	-0.041	-0.026	107.244	0.000	0.000	0.000	0.000	0.000	0.000
314	A	455	ASP	-1	-0.841	-0.906	109.647	0.012	0.012	0.000	0.000	0.000	0.000
315	A	456	GLY	0	0.039	0.026	110.529	0.000	0.000	0.000	0.000	0.000	0.000
316	A	457	LYS	1	0.786	0.887	106.773	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	458	SER	0	-0.043	-0.034	112.660	0.000	0.000	0.000	0.000	0.000	0.000
318	A	459	LYS	1	0.808	0.877	114.312	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	460	GLN	0	-0.104	-0.038	111.933	0.000	0.000	0.000	0.000	0.000	0.000
320	A	461	TYR	0	-0.028	-0.017	114.723	0.000	0.000	0.000	0.000	0.000	0.000
321	A	462	LYS	1	0.908	0.959	119.752	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	463	ASP	-1	-0.779	-0.883	123.522	0.010	0.010	0.000	0.000	0.000	0.000
323	A	464	PRO	0	0.043	-0.008	123.353	0.000	0.000	0.000	0.000	0.000	0.000
324	A	465	ALA	0	0.009	0.028	122.783	0.000	0.000	0.000	0.000	0.000	0.000
325	A	466	LEU	0	0.021	0.031	119.705	0.000	0.000	0.000	0.000	0.000	0.000
326	A	467	THR	0	-0.032	-0.023	118.557	0.000	0.000	0.000	0.000	0.000	0.000
327	A	468	HIS	0	-0.024	-0.036	117.778	0.000	0.000	0.000	0.000	0.000	0.000
328	A	469	LEU	0	0.023	0.011	118.355	0.000	0.000	0.000	0.000	0.000	0.000
329	A	470	PHE	0	0.063	0.041	111.273	0.000	0.000	0.000	0.000	0.000	0.000
330	A	471	LEU	0	-0.018	-0.001	112.800	0.000	0.000	0.000	0.000	0.000	0.000
331	A	472	MET	0	-0.044	-0.003	113.509	0.000	0.000	0.000	0.000	0.000	0.000
332	A	473	ASN	0	0.018	-0.024	113.351	0.000	0.000	0.000	0.000	0.000	0.000
333	A	474	ASN	0	0.005	0.017	109.566	0.001	0.001	0.000	0.000	0.000	0.000
334	A	475	ILE	0	0.024	0.010	108.931	0.000	0.000	0.000	0.000	0.000	0.000
335	A	476	HIS	0	-0.041	-0.029	109.506	0.000	0.000	0.000	0.000	0.000	0.000
336	A	477	TYR	0	-0.001	0.002	103.530	0.000	0.000	0.000	0.000	0.000	0.000
337	A	478	MET	0	-0.012	0.008	104.141	0.000	0.000	0.000	0.000	0.000	0.000
338	A	479	VAL	0	-0.009	-0.009	104.858	0.000	0.000	0.000	0.000	0.000	0.000
339	A	480	ARG	1	0.897	0.952	104.967	-0.015	-0.015	0.000	0.000	0.000	0.000
340	A	481	SER	0	0.050	0.023	101.029	0.000	0.000	0.000	0.000	0.000	0.000
341	A	482	VAL	0	0.011	0.016	101.112	0.000	0.000	0.000	0.000	0.000	0.000
342	A	483	ARG	1	0.939	0.968	101.566	-0.015	-0.015	0.000	0.000	0.000	0.000
343	A	484	ARG	1	0.871	0.938	100.645	-0.017	-0.017	0.000	0.000	0.000	0.000
344	A	485	SER	0	0.003	-0.003	97.138	0.000	0.000	0.000	0.000	0.000	0.000
345	A	486	GLU	-1	-0.822	-0.916	93.349	0.021	0.021	0.000	0.000	0.000	0.000
346	A	487	ALA	0	-0.010	0.020	98.062	0.000	0.000	0.000	0.000	0.000	0.000
347	A	488	LYS	1	0.844	0.894	95.836	-0.020	-0.020	0.000	0.000	0.000	0.000
348	A	489	ASP	-1	-0.758	-0.851	93.417	0.022	0.022	0.000	0.000	0.000	0.000
349	A	490	LEU	0	0.001	-0.026	93.590	-0.001	-0.001	0.000	0.000	0.000	0.000
350	A	491	LEU	0	-0.065	-0.023	96.918	0.000	0.000	0.000	0.000	0.000	0.000
351	A	492	GLY	0	0.021	0.012	99.849	0.000	0.000	0.000	0.000	0.000	0.000
352	A	493	ASP	-1	-0.851	-0.919	101.676	0.016	0.016	0.000	0.000	0.000	0.000
353	A	494	ASP	-1	-0.875	-0.936	105.142	0.017	0.017	0.000	0.000	0.000	0.000
354	A	495	TRP	0	0.044	0.014	103.550	0.000	0.000	0.000	0.000	0.000	0.000
355	A	496	VAL	0	0.001	-0.004	104.388	0.000	0.000	0.000	0.000	0.000	0.000
356	A	497	GLN	0	-0.041	-0.041	106.965	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	498	ARG	1	0.842	0.918	106.612	-0.016	-0.016	0.000	0.000	0.000	0.000
358	A	499	HIS	0	0.017	0.022	106.280	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	500	ARG	1	0.910	0.940	110.506	-0.014	-0.014	0.000	0.000	0.000	0.000
360	A	501	ARG	1	0.936	0.977	112.633	-0.014	-0.014	0.000	0.000	0.000	0.000
361	A	502	ILE	0	0.045	0.017	111.427	0.000	0.000	0.000	0.000	0.000	0.000
362	A	503	VAL	0	0.008	0.014	112.628	0.000	0.000	0.000	0.000	0.000	0.000
363	A	504	GLN	0	0.048	0.036	115.497	0.000	0.000	0.000	0.000	0.000	0.000
364	A	505	GLN	0	-0.045	-0.027	116.971	0.000	0.000	0.000	0.000	0.000	0.000
365	A	506	HIS	0	0.066	0.042	115.408	-0.001	-0.001	0.000	0.000	0.000	0.000
366	A	507	ALA	0	0.062	0.025	119.429	0.000	0.000	0.000	0.000	0.000	0.000
367	A	508	ASN	0	-0.040	-0.027	121.166	0.000	0.000	0.000	0.000	0.000	0.000
368	A	509	GLN	0	0.002	0.019	122.287	0.000	0.000	0.000	0.000	0.000	0.000
369	A	510	TYR	0	0.023	-0.009	122.515	0.000	0.000	0.000	0.000	0.000	0.000
370	A	511	LYS	1	0.899	0.961	123.738	-0.011	-0.011	0.000	0.000	0.000	0.000
371	A	512	ARG	1	0.895	0.953	125.707	-0.011	-0.011	0.000	0.000	0.000	0.000
372	A	513	VAL	0	-0.020	-0.005	125.715	0.000	0.000	0.000	0.000	0.000	0.000
373	A	514	ALA	0	0.000	0.019	127.669	0.000	0.000	0.000	0.000	0.000	0.000
374	A	515	TRP	0	0.079	0.021	128.311	0.000	0.000	0.000	0.000	0.000	0.000
375	A	516	THR	0	-0.052	-0.038	131.944	0.000	0.000	0.000	0.000	0.000	0.000
376	A	517	LYS	1	0.883	0.923	134.336	-0.009	-0.009	0.000	0.000	0.000	0.000
377	A	518	ILE	0	0.029	0.032	134.877	0.000	0.000	0.000	0.000	0.000	0.000
378	A	519	LEU	0	0.044	0.015	134.459	0.000	0.000	0.000	0.000	0.000	0.000
379	A	520	GLN	0	0.013	0.014	137.912	0.000	0.000	0.000	0.000	0.000	0.000
380	A	521	SER	0	-0.028	0.006	140.229	0.000	0.000	0.000	0.000	0.000	0.000
381	A	522	SER	0	0.015	0.004	140.474	0.000	0.000	0.000	0.000	0.000	0.000
382	A	523	SER	0	-0.030	-0.019	142.347	0.000	0.000	0.000	0.000	0.000	0.000
383	A	524	ALA	0	0.016	-0.012	144.322	0.000	0.000	0.000	0.000	0.000	0.000
384	A	525	GLN	0	0.005	0.002	141.853	0.000	0.000	0.000	0.000	0.000	0.000
385	A	526	GLY	0	0.047	0.030	146.263	0.000	0.000	0.000	0.000	0.000	0.000
386	A	527	LEU	0	-0.047	-0.031	149.059	0.000	0.000	0.000	0.000	0.000	0.000
387	A	528	THR	0	0.025	0.034	151.807	0.000	0.000	0.000	0.000	0.000	0.000
388	A	543	VAL	0	0.071	0.036	157.705	0.000	0.000	0.000	0.000	0.000	0.000
389	A	544	SER	0	-0.027	-0.034	155.429	0.000	0.000	0.000	0.000	0.000	0.000
390	A	545	ARG	1	0.932	0.961	155.656	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	546	GLY	0	0.018	0.004	154.888	0.000	0.000	0.000	0.000	0.000	0.000
392	A	547	LEU	0	0.090	0.026	152.154	0.000	0.000	0.000	0.000	0.000	0.000
393	A	548	LEU	0	-0.018	0.023	149.871	0.000	0.000	0.000	0.000	0.000	0.000
394	A	549	LYS	1	0.889	0.947	149.956	-0.006	-0.006	0.000	0.000	0.000	0.000
395	A	550	GLU	-1	-0.809	-0.880	149.067	0.007	0.007	0.000	0.000	0.000	0.000
396	A	551	ARG	1	0.839	0.924	145.151	-0.008	-0.008	0.000	0.000	0.000	0.000
397	A	552	PHE	0	0.026	0.007	145.322	0.000	0.000	0.000	0.000	0.000	0.000
398	A	553	LYS	1	0.809	0.892	144.829	-0.007	-0.007	0.000	0.000	0.000	0.000
399	A	554	MET	0	-0.014	0.008	140.832	0.000	0.000	0.000	0.000	0.000	0.000
400	A	555	PHE	0	0.032	0.012	139.160	0.000	0.000	0.000	0.000	0.000	0.000
401	A	556	ASN	0	-0.014	-0.023	139.832	0.000	0.000	0.000	0.000	0.000	0.000
402	A	557	MET	0	0.028	0.023	139.325	0.000	0.000	0.000	0.000	0.000	0.000
403	A	558	GLN	0	0.012	-0.007	137.192	0.000	0.000	0.000	0.000	0.000	0.000
404	A	559	PHE	0	0.026	0.008	133.744	0.000	0.000	0.000	0.000	0.000	0.000
405	A	560	ASP	-1	-0.816	-0.894	134.546	0.008	0.008	0.000	0.000	0.000	0.000
406	A	561	GLU	-1	-0.848	-0.889	132.740	0.009	0.009	0.000	0.000	0.000	0.000
407	A	562	LEU	0	-0.006	0.000	130.015	0.000	0.000	0.000	0.000	0.000	0.000
408	A	563	HIS	0	-0.006	-0.006	129.928	0.000	0.000	0.000	0.000	0.000	0.000
409	A	564	GLN	0	0.009	-0.004	129.295	0.000	0.000	0.000	0.000	0.000	0.000
410	A	565	ARG	1	0.731	0.836	127.816	-0.009	-0.009	0.000	0.000	0.000	0.000
411	A	566	GLN	0	0.027	0.023	125.377	0.000	0.000	0.000	0.000	0.000	0.000
412	A	567	SER	0	-0.031	-0.005	124.904	0.000	0.000	0.000	0.000	0.000	0.000
413	A	568	GLN	0	-0.063	-0.031	123.499	0.000	0.000	0.000	0.000	0.000	0.000
414	A	569	TRP	0	-0.014	-0.006	120.645	0.000	0.000	0.000	0.000	0.000	0.000
415	A	570	THR	0	-0.004	-0.005	115.905	0.000	0.000	0.000	0.000	0.000	0.000
416	A	571	VAL	0	-0.014	-0.001	116.138	0.000	0.000	0.000	0.000	0.000	0.000
417	A	572	PRO	0	0.008	0.005	112.264	0.000	0.000	0.000	0.000	0.000	0.000
418	A	573	ASP	-1	-0.844	-0.900	112.417	0.013	0.013	0.000	0.000	0.000	0.000
419	A	574	THR	0	0.065	0.014	114.249	0.000	0.000	0.000	0.000	0.000	0.000
420	A	575	GLU	-1	-0.948	-0.957	114.388	0.013	0.013	0.000	0.000	0.000	0.000
421	A	576	LEU	0	-0.044	-0.020	115.091	0.000	0.000	0.000	0.000	0.000	0.000
422	A	577	ARG	1	0.789	0.867	116.319	-0.012	-0.012	0.000	0.000	0.000	0.000
423	A	578	GLU	-1	-0.810	-0.889	120.207	0.011	0.011	0.000	0.000	0.000	0.000
424	A	579	SER	0	-0.070	-0.045	119.679	0.000	0.000	0.000	0.000	0.000	0.000
425	A	580	LEU	0	-0.066	-0.036	121.044	0.000	0.000	0.000	0.000	0.000	0.000
426	A	581	ARG	1	0.814	0.870	122.540	-0.011	-0.011	0.000	0.000	0.000	0.000
427	A	582	LEU	0	0.043	0.023	125.725	0.000	0.000	0.000	0.000	0.000	0.000
428	A	583	ALA	0	-0.072	-0.044	125.443	0.000	0.000	0.000	0.000	0.000	0.000
429	A	584	VAL	0	-0.016	-0.006	127.226	0.000	0.000	0.000	0.000	0.000	0.000
430	A	585	ALA	0	0.072	0.039	129.568	0.000	0.000	0.000	0.000	0.000	0.000
431	A	586	GLU	-1	-0.812	-0.905	131.045	0.009	0.009	0.000	0.000	0.000	0.000
432	A	587	VAL	0	-0.075	-0.034	131.120	0.000	0.000	0.000	0.000	0.000	0.000
433	A	588	LEU	0	-0.014	-0.001	133.656	0.000	0.000	0.000	0.000	0.000	0.000
434	A	589	LEU	0	0.001	0.009	135.213	0.000	0.000	0.000	0.000	0.000	0.000
435	A	590	PRO	0	-0.024	-0.013	135.761	0.000	0.000	0.000	0.000	0.000	0.000
436	A	591	ALA	0	0.010	0.019	138.590	0.000	0.000	0.000	0.000	0.000	0.000
437	A	592	TYR	0	0.019	0.005	139.901	0.000	0.000	0.000	0.000	0.000	0.000
438	A	593	ARG	1	0.841	0.899	136.588	-0.009	-0.009	0.000	0.000	0.000	0.000
439	A	594	SER	0	-0.077	-0.040	142.611	0.000	0.000	0.000	0.000	0.000	0.000
440	A	595	PHE	0	-0.010	-0.011	144.446	0.000	0.000	0.000	0.000	0.000	0.000
441	A	596	LEU	0	0.000	-0.017	144.058	0.000	0.000	0.000	0.000	0.000	0.000
442	A	597	LYS	1	0.907	0.967	145.694	-0.008	-0.008	0.000	0.000	0.000	0.000
443	A	598	ARG	1	0.908	0.972	149.074	-0.008	-0.008	0.000	0.000	0.000	0.000
444	A	599	PHE	0	-0.054	-0.034	149.082	0.000	0.000	0.000	0.000	0.000	0.000
445	A	600	GLY	0	0.065	0.049	150.750	0.000	0.000	0.000	0.000	0.000	0.000
446	A	601	PRO	0	0.026	-0.004	152.479	0.000	0.000	0.000	0.000	0.000	0.000
447	A	602	LEU	0	0.014	0.031	153.995	0.000	0.000	0.000	0.000	0.000	0.000
448	A	610	GLN	0	0.074	0.016	151.908	0.000	0.000	0.000	0.000	0.000	0.000
449	A	611	LYS	1	0.936	0.955	149.408	-0.007	-0.007	0.000	0.000	0.000	0.000
450	A	612	TYR	0	0.065	0.019	148.628	0.000	0.000	0.000	0.000	0.000	0.000
451	A	613	ILE	0	-0.078	-0.016	147.546	0.000	0.000	0.000	0.000	0.000	0.000
452	A	614	LYS	1	0.840	0.931	139.475	-0.008	-0.008	0.000	0.000	0.000	0.000
453	A	615	TYR	0	0.029	-0.004	137.787	0.000	0.000	0.000	0.000	0.000	0.000
454	A	616	THR	0	-0.022	-0.028	141.624	0.000	0.000	0.000	0.000	0.000	0.000
455	A	617	ALA	0	-0.007	-0.023	139.905	0.000	0.000	0.000	0.000	0.000	0.000
456	A	618	GLU	-1	-0.788	-0.873	136.405	0.009	0.009	0.000	0.000	0.000	0.000
457	A	619	ASP	-1	-0.781	-0.858	136.426	0.008	0.008	0.000	0.000	0.000	0.000
458	A	620	LEU	0	-0.037	-0.018	136.025	0.000	0.000	0.000	0.000	0.000	0.000
459	A	621	GLU	-1	-0.934	-0.973	132.801	0.010	0.010	0.000	0.000	0.000	0.000
460	A	622	ARG	1	0.824	0.884	132.055	-0.008	-0.008	0.000	0.000	0.000	0.000
461	A	623	LEU	0	-0.007	0.000	131.155	0.000	0.000	0.000	0.000	0.000	0.000
462	A	624	LEU	0	-0.076	-0.041	130.033	0.000	0.000	0.000	0.000	0.000	0.000
463	A	625	GLY	0	0.014	0.005	127.488	0.000	0.000	0.000	0.000	0.000	0.000
464	A	626	GLU	-1	-0.902	-0.945	126.417	0.009	0.009	0.000	0.000	0.000	0.000
465	A	627	LEU	0	-0.064	-0.022	126.080	0.000	0.000	0.000	0.000	0.000	0.000
466	A	628	PHE	0	-0.039	-0.027	121.114	0.000	0.000	0.000	0.000	0.000	0.000
467	A	629	GLU	-1	-0.719	-0.807	119.840	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:74:SER)