FMO DATABASE

FMODB ID: LNL29

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	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	467
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7690044.315547
FMO2-HF: Nuclear repulsion	7500473.212278
FMO2-HF: Total energy	-189571.103269
FMO2-MP2: Total energy	-190125.812808

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.
-7.182	-2.125	0.681	-2.493	-3.245	0.006

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 : 0.029 / q_NPA : 0.007

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	0.006	3.819	-3.245	-0.115	-0.015	-1.701	-1.415	0.003
4	A	77	LEU	0	0.017	0.003	2.533	-1.850	-0.108	0.697	-0.773	-1.665	0.003
5	A	78	SER	0	0.003	0.016	4.608	-0.763	-0.578	-0.001	-0.019	-0.165	0.000
6	A	79	GLN	0	0.032	0.005	6.423	-0.304	-0.304	0.000	0.000	0.000	0.000
7	A	80	PHE	0	0.013	-0.005	8.105	-0.190	-0.190	0.000	0.000	0.000	0.000
8	A	81	ASP	-1	-0.873	-0.915	8.748	-0.090	-0.090	0.000	0.000	0.000	0.000
9	A	82	LEU	0	0.004	0.002	10.458	-0.065	-0.065	0.000	0.000	0.000	0.000
10	A	83	LEU	0	-0.018	-0.008	12.411	-0.054	-0.054	0.000	0.000	0.000	0.000
11	A	84	ARG	1	0.909	0.948	10.554	0.216	0.216	0.000	0.000	0.000	0.000
12	A	85	GLN	0	-0.013	0.007	14.508	-0.030	-0.030	0.000	0.000	0.000	0.000
13	A	86	ALA	0	-0.010	-0.012	16.326	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	87	GLU	-1	-0.764	-0.879	18.113	0.033	0.033	0.000	0.000	0.000	0.000
15	A	88	THR	0	-0.078	-0.041	18.141	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	89	LYS	1	0.794	0.889	20.251	-0.178	-0.178	0.000	0.000	0.000	0.000
17	A	90	VAL	0	-0.053	-0.032	22.148	-0.004	-0.004	0.000	0.000	0.000	0.000
18	A	91	LEU	0	0.005	0.012	24.161	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	102	LEU	0	0.064	0.027	25.592	0.002	0.002	0.000	0.000	0.000	0.000
20	A	103	ASP	-1	-0.781	-0.885	21.079	0.224	0.224	0.000	0.000	0.000	0.000
21	A	104	ALA	0	0.027	0.008	19.946	0.037	0.037	0.000	0.000	0.000	0.000
22	A	105	ILE	0	0.066	0.036	20.084	0.025	0.025	0.000	0.000	0.000	0.000
23	A	106	ALA	0	0.057	0.027	21.331	0.021	0.021	0.000	0.000	0.000	0.000
24	A	107	GLN	0	0.001	-0.002	14.325	0.040	0.040	0.000	0.000	0.000	0.000
25	A	108	LEU	0	0.051	0.020	16.528	0.056	0.056	0.000	0.000	0.000	0.000
26	A	109	ARG	1	0.916	0.968	18.191	-0.281	-0.281	0.000	0.000	0.000	0.000
27	A	110	LYS	1	0.873	0.928	15.510	-0.481	-0.481	0.000	0.000	0.000	0.000
28	A	111	ILE	0	0.013	0.018	12.712	0.075	0.075	0.000	0.000	0.000	0.000
29	A	112	ILE	0	0.003	0.000	14.392	0.009	0.009	0.000	0.000	0.000	0.000
30	A	113	ARG	1	0.937	0.970	16.827	-0.442	-0.442	0.000	0.000	0.000	0.000
31	A	114	TYR	0	0.012	0.006	11.328	0.018	0.018	0.000	0.000	0.000	0.000
32	A	115	PHE	0	0.000	0.007	9.804	0.056	0.056	0.000	0.000	0.000	0.000
33	A	116	MET	0	-0.061	-0.012	13.631	-0.057	-0.057	0.000	0.000	0.000	0.000
34	A	117	SER	0	-0.072	-0.045	12.723	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	133	SER	0	0.017	-0.002	22.624	0.004	0.004	0.000	0.000	0.000	0.000
36	A	134	LEU	0	0.034	0.001	19.201	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	135	LEU	0	0.007	0.005	22.518	0.002	0.002	0.000	0.000	0.000	0.000
38	A	136	ALA	0	0.048	0.026	24.140	-0.001	-0.001	0.000	0.000	0.000	0.000
39	A	137	LYS	1	0.840	0.938	23.563	-0.053	-0.053	0.000	0.000	0.000	0.000
40	A	138	ALA	0	-0.020	-0.020	25.346	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	139	GLN	0	-0.010	-0.021	27.476	0.007	0.007	0.000	0.000	0.000	0.000
42	A	140	SER	0	0.018	-0.001	29.679	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	141	LYS	1	0.832	0.905	30.730	-0.061	-0.061	0.000	0.000	0.000	0.000
44	A	142	LEU	0	-0.004	0.008	30.461	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	143	GLU	-1	-0.780	-0.883	32.451	0.079	0.079	0.000	0.000	0.000	0.000
46	A	144	GLU	-1	-0.892	-0.949	35.467	0.048	0.048	0.000	0.000	0.000	0.000
47	A	145	GLU	-1	-0.871	-0.917	34.064	0.050	0.050	0.000	0.000	0.000	0.000
48	A	146	PHE	0	0.012	0.006	36.301	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	147	LYS	1	0.855	0.916	38.197	-0.054	-0.054	0.000	0.000	0.000	0.000
50	A	148	GLN	0	-0.030	-0.006	37.581	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	149	LEU	0	0.001	0.007	38.170	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	150	LEU	0	-0.016	-0.005	41.178	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	151	ALA	0	-0.008	0.000	43.832	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	152	SER	0	-0.040	-0.008	42.854	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	153	TYR	0	-0.014	-0.008	42.504	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	154	SER	0	-0.005	-0.012	47.298	0.001	0.001	0.000	0.000	0.000	0.000
57	A	155	LYS	1	0.831	0.901	49.483	-0.039	-0.039	0.000	0.000	0.000	0.000
58	A	157	ALA	0	0.024	0.013	53.219	0.001	0.001	0.000	0.000	0.000	0.000
59	A	158	VAL	0	-0.040	-0.019	56.842	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	159	GLU	-1	-0.786	-0.879	58.413	0.022	0.022	0.000	0.000	0.000	0.000
61	A	160	PRO	0	-0.029	-0.024	61.493	0.001	0.001	0.000	0.000	0.000	0.000
62	A	161	ASP	-1	-0.914	-0.959	62.703	0.023	0.023	0.000	0.000	0.000	0.000
63	A	162	ARG	1	0.824	0.938	55.295	-0.030	-0.030	0.000	0.000	0.000	0.000
64	A	198	LEU	0	-0.004	-0.013	54.322	0.000	0.000	0.000	0.000	0.000	0.000
65	A	199	PRO	0	0.075	0.032	56.727	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	200	ILE	0	-0.037	-0.010	50.338	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	201	LEU	0	0.077	0.059	51.879	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	202	ILE	0	0.004	0.011	45.572	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	203	PRO	0	0.005	0.000	45.810	0.001	0.001	0.000	0.000	0.000	0.000
70	A	204	SER	0	0.063	0.024	46.190	0.002	0.002	0.000	0.000	0.000	0.000
71	A	205	ARG	1	0.944	0.972	39.098	-0.050	-0.050	0.000	0.000	0.000	0.000
72	A	206	VAL	0	-0.014	-0.018	40.833	0.004	0.004	0.000	0.000	0.000	0.000
73	A	207	LEU	0	0.035	0.036	41.238	0.002	0.002	0.000	0.000	0.000	0.000
74	A	208	PRO	0	0.054	0.019	38.650	0.003	0.003	0.000	0.000	0.000	0.000
75	A	209	LEU	0	-0.031	-0.007	36.088	0.004	0.004	0.000	0.000	0.000	0.000
76	A	210	LEU	0	0.023	0.009	36.850	0.004	0.004	0.000	0.000	0.000	0.000
77	A	211	HIS	0	-0.001	0.007	38.051	0.002	0.002	0.000	0.000	0.000	0.000
78	A	212	ASP	-1	-0.898	-0.926	32.308	0.130	0.130	0.000	0.000	0.000	0.000
79	A	213	LEU	0	-0.006	-0.020	33.075	0.005	0.005	0.000	0.000	0.000	0.000
80	A	214	ALA	0	0.013	-0.001	34.915	0.002	0.002	0.000	0.000	0.000	0.000
81	A	215	GLN	0	-0.034	-0.012	33.181	-0.003	-0.003	0.000	0.000	0.000	0.000
82	A	216	GLN	0	-0.117	-0.073	29.432	0.012	0.012	0.000	0.000	0.000	0.000
83	A	217	MET	0	-0.065	-0.002	32.104	0.001	0.001	0.000	0.000	0.000	0.000
84	A	218	VAL	0	-0.049	-0.016	34.127	0.003	0.003	0.000	0.000	0.000	0.000
85	A	219	GLN	0	-0.010	0.021	36.171	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	220	ALA	0	0.112	0.020	36.028	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	221	GLY	0	-0.095	-0.024	37.822	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	222	HIS	0	0.037	0.022	38.991	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	223	GLN	0	0.013	-0.003	41.142	-0.003	-0.003	0.000	0.000	0.000	0.000
90	A	224	GLN	0	-0.068	-0.034	42.013	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	225	GLN	0	0.032	0.004	38.017	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	226	LEU	0	0.005	0.007	39.492	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	227	LEU	0	0.009	-0.010	41.987	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	228	GLN	0	-0.068	-0.032	44.805	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	229	ILE	0	0.010	0.001	41.209	-0.003	-0.003	0.000	0.000	0.000	0.000
96	A	230	TYR	0	0.000	-0.007	44.648	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	231	ARG	1	0.840	0.913	46.928	-0.049	-0.049	0.000	0.000	0.000	0.000
98	A	232	ASP	-1	-0.856	-0.912	48.698	0.037	0.037	0.000	0.000	0.000	0.000
99	A	233	THR	0	-0.061	-0.048	47.175	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	234	ARG	1	0.902	0.936	47.696	-0.047	-0.047	0.000	0.000	0.000	0.000
101	A	235	SER	0	0.060	0.048	51.176	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	236	PHE	0	-0.029	0.000	53.522	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	237	VAL	0	-0.025	-0.024	52.236	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	238	LEU	0	-0.012	0.020	55.056	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	239	GLU	-1	-0.850	-0.909	56.873	0.028	0.028	0.000	0.000	0.000	0.000
106	A	240	GLU	-1	-0.895	-0.956	58.328	0.022	0.022	0.000	0.000	0.000	0.000
107	A	241	SER	0	-0.038	-0.038	57.299	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	242	LEU	0	-0.003	-0.004	59.932	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	243	LYS	1	0.794	0.882	61.474	-0.026	-0.026	0.000	0.000	0.000	0.000
110	A	244	LYS	1	0.772	0.884	60.802	-0.024	-0.024	0.000	0.000	0.000	0.000
111	A	245	LEU	0	-0.044	-0.014	63.764	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	246	GLY	0	-0.002	-0.023	66.982	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	247	VAL	0	-0.020	-0.001	65.060	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	248	GLU	-1	-0.800	-0.877	67.414	0.025	0.025	0.000	0.000	0.000	0.000
115	A	249	LYS	1	0.902	0.961	67.246	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	250	LEU	0	-0.077	-0.050	69.668	0.000	0.000	0.000	0.000	0.000	0.000
117	A	251	SER	0	0.025	0.020	69.807	0.000	0.000	0.000	0.000	0.000	0.000
118	A	252	LYS	1	0.975	0.979	71.827	-0.019	-0.019	0.000	0.000	0.000	0.000
119	A	253	GLU	-1	-0.778	-0.870	74.656	0.020	0.020	0.000	0.000	0.000	0.000
120	A	254	ASP	-1	-0.946	-0.971	77.433	0.017	0.017	0.000	0.000	0.000	0.000
121	A	255	VAL	0	-0.004	-0.007	76.842	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	256	GLN	0	0.074	0.041	78.433	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	257	ARG	1	0.974	0.998	80.000	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	258	MET	0	-0.028	0.010	78.484	0.000	0.000	0.000	0.000	0.000	0.000
125	A	259	GLN	0	-0.029	-0.020	84.117	0.000	0.000	0.000	0.000	0.000	0.000
126	A	260	TRP	0	0.099	0.026	83.920	0.001	0.001	0.000	0.000	0.000	0.000
127	A	261	GLU	-1	-0.802	-0.906	85.393	0.014	0.014	0.000	0.000	0.000	0.000
128	A	262	VAL	0	-0.017	-0.007	81.105	0.000	0.000	0.000	0.000	0.000	0.000
129	A	263	LEU	0	-0.053	-0.025	79.993	0.000	0.000	0.000	0.000	0.000	0.000
130	A	264	GLU	-1	-0.858	-0.933	80.657	0.018	0.018	0.000	0.000	0.000	0.000
131	A	265	ALA	0	0.054	0.020	80.688	0.001	0.001	0.000	0.000	0.000	0.000
132	A	266	LYS	1	0.873	0.925	76.431	-0.018	-0.018	0.000	0.000	0.000	0.000
133	A	267	ILE	0	0.014	0.035	76.121	0.001	0.001	0.000	0.000	0.000	0.000
134	A	268	GLY	0	0.041	0.022	76.185	0.001	0.001	0.000	0.000	0.000	0.000
135	A	269	ASN	0	-0.072	-0.042	74.272	0.001	0.001	0.000	0.000	0.000	0.000
136	A	270	TRP	0	0.018	0.004	70.392	0.001	0.001	0.000	0.000	0.000	0.000
137	A	271	ILE	0	0.011	0.021	71.643	0.001	0.001	0.000	0.000	0.000	0.000
138	A	272	HIS	0	0.028	0.014	71.319	0.002	0.002	0.000	0.000	0.000	0.000
139	A	273	PHE	0	0.015	0.008	68.583	0.001	0.001	0.000	0.000	0.000	0.000
140	A	274	MET	0	0.035	0.032	67.177	0.002	0.002	0.000	0.000	0.000	0.000
141	A	275	ARG	1	0.872	0.936	66.610	-0.025	-0.025	0.000	0.000	0.000	0.000
142	A	276	ILE	0	-0.029	-0.023	64.388	0.001	0.001	0.000	0.000	0.000	0.000
143	A	277	ALA	0	0.040	0.020	63.027	0.001	0.001	0.000	0.000	0.000	0.000
144	A	278	VAL	0	0.075	0.029	61.706	0.002	0.002	0.000	0.000	0.000	0.000
145	A	279	LYS	1	0.773	0.862	61.039	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	280	LEU	0	-0.038	-0.005	58.667	0.000	0.000	0.000	0.000	0.000	0.000
147	A	281	LEU	0	-0.016	-0.008	57.298	0.002	0.002	0.000	0.000	0.000	0.000
148	A	282	PHE	0	0.005	0.013	56.456	0.002	0.002	0.000	0.000	0.000	0.000
149	A	283	ALA	0	-0.027	-0.014	54.723	0.002	0.002	0.000	0.000	0.000	0.000
150	A	284	GLY	0	0.006	-0.003	52.818	0.002	0.002	0.000	0.000	0.000	0.000
151	A	285	GLU	-1	-0.766	-0.864	51.581	0.058	0.058	0.000	0.000	0.000	0.000
152	A	286	ARG	1	0.897	0.945	47.895	-0.061	-0.061	0.000	0.000	0.000	0.000
153	A	287	GLN	0	0.002	-0.006	46.817	0.001	0.001	0.000	0.000	0.000	0.000
154	A	288	VAL	0	-0.005	-0.007	46.963	0.003	0.003	0.000	0.000	0.000	0.000
155	A	289	CYS	0	-0.040	-0.019	46.345	0.004	0.004	0.000	0.000	0.000	0.000
156	A	290	ASP	-1	-1.001	-0.988	45.268	0.073	0.073	0.000	0.000	0.000	0.000
157	A	291	GLN	0	-0.031	-0.035	41.311	0.000	0.000	0.000	0.000	0.000	0.000
158	A	292	ILE	0	-0.011	0.010	41.375	0.005	0.005	0.000	0.000	0.000	0.000
159	A	293	PHE	0	0.037	0.015	40.424	0.000	0.000	0.000	0.000	0.000	0.000
160	A	294	ARG	1	0.916	0.959	41.325	-0.083	-0.083	0.000	0.000	0.000	0.000
161	A	295	GLY	0	0.044	0.038	37.912	0.006	0.006	0.000	0.000	0.000	0.000
162	A	296	PHE	0	-0.053	-0.045	36.893	-0.005	-0.005	0.000	0.000	0.000	0.000
163	A	297	ASP	-1	-0.867	-0.935	36.129	0.117	0.117	0.000	0.000	0.000	0.000
164	A	298	SER	0	-0.003	-0.014	38.258	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	299	LEU	0	-0.025	-0.016	41.167	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	300	SER	0	0.017	-0.004	44.940	0.000	0.000	0.000	0.000	0.000	0.000
167	A	301	ASP	-1	-0.857	-0.942	47.090	0.062	0.062	0.000	0.000	0.000	0.000
168	A	302	GLN	0	-0.030	-0.027	48.464	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	303	CYS	0	-0.015	0.008	46.505	-0.003	-0.003	0.000	0.000	0.000	0.000
170	A	304	PHE	0	0.073	0.033	49.111	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	305	ALA	0	0.052	0.025	52.038	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	306	GLU	-1	-0.824	-0.902	49.488	0.050	0.050	0.000	0.000	0.000	0.000
173	A	307	VAL	0	-0.037	-0.012	50.610	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	308	THR	0	-0.009	-0.025	53.512	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	309	VAL	0	-0.002	0.005	56.832	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	310	SER	0	0.016	-0.018	58.356	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	311	SER	0	0.044	0.006	59.273	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	312	VAL	0	-0.015	-0.011	60.431	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	313	SER	0	0.015	0.017	62.573	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	314	MET	0	-0.059	-0.005	62.395	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	315	LEU	0	0.041	0.021	63.851	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	316	LEU	0	-0.017	-0.028	65.528	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	317	SER	0	-0.063	-0.035	68.420	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	318	PHE	0	-0.029	-0.027	70.205	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	319	GLY	0	-0.034	-0.006	72.202	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	320	ASP	-1	-0.852	-0.868	72.594	0.025	0.025	0.000	0.000	0.000	0.000
187	A	321	ALA	0	-0.096	-0.076	75.492	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	322	ILE	0	0.024	-0.013	78.228	0.000	0.000	0.000	0.000	0.000	0.000
189	A	323	ALA	0	0.083	0.045	78.871	0.000	0.000	0.000	0.000	0.000	0.000
190	A	324	ARG	1	0.779	0.885	80.585	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	325	SER	0	-0.050	-0.043	82.744	0.000	0.000	0.000	0.000	0.000	0.000
192	A	326	LYS	1	0.969	0.967	81.246	-0.019	-0.019	0.000	0.000	0.000	0.000
193	A	327	ARG	1	0.740	0.813	84.337	-0.019	-0.019	0.000	0.000	0.000	0.000
194	A	328	SER	0	-0.052	0.012	87.011	-0.001	-0.001	0.000	0.000	0.000	0.000
195	A	329	PRO	0	0.071	0.031	88.425	0.000	0.000	0.000	0.000	0.000	0.000
196	A	330	GLU	-1	-0.856	-0.916	89.960	0.015	0.015	0.000	0.000	0.000	0.000
197	A	331	LYS	1	0.767	0.879	84.936	-0.016	-0.016	0.000	0.000	0.000	0.000
198	A	332	LEU	0	0.008	0.010	84.544	0.001	0.001	0.000	0.000	0.000	0.000
199	A	333	PHE	0	0.013	-0.005	84.550	0.001	0.001	0.000	0.000	0.000	0.000
200	A	334	VAL	0	0.091	0.049	80.704	0.000	0.000	0.000	0.000	0.000	0.000
201	A	335	LEU	0	-0.064	-0.012	79.759	0.001	0.001	0.000	0.000	0.000	0.000
202	A	336	LEU	0	-0.006	-0.019	79.791	0.001	0.001	0.000	0.000	0.000	0.000
203	A	337	ASP	-1	-0.754	-0.839	79.154	0.022	0.022	0.000	0.000	0.000	0.000
204	A	338	MET	0	-0.064	-0.030	75.700	0.001	0.001	0.000	0.000	0.000	0.000
205	A	339	TYR	0	-0.040	-0.018	75.200	0.001	0.001	0.000	0.000	0.000	0.000
206	A	340	GLU	-1	-0.832	-0.879	75.534	0.025	0.025	0.000	0.000	0.000	0.000
207	A	341	ILE	0	-0.048	-0.017	71.488	0.001	0.001	0.000	0.000	0.000	0.000
208	A	342	MET	0	-0.028	-0.011	69.221	0.001	0.001	0.000	0.000	0.000	0.000
209	A	343	ARG	1	0.875	0.931	70.646	-0.028	-0.028	0.000	0.000	0.000	0.000
210	A	344	GLU	-1	-0.952	-0.974	70.427	0.030	0.030	0.000	0.000	0.000	0.000
211	A	345	LEU	0	0.012	0.006	66.664	0.001	0.001	0.000	0.000	0.000	0.000
212	A	346	HIS	0	0.033	0.025	66.101	0.001	0.001	0.000	0.000	0.000	0.000
213	A	347	THR	0	0.052	0.013	64.672	0.002	0.002	0.000	0.000	0.000	0.000
214	A	348	GLU	-1	-0.821	-0.882	62.689	0.038	0.038	0.000	0.000	0.000	0.000
215	A	349	ILE	0	0.021	0.015	61.383	0.002	0.002	0.000	0.000	0.000	0.000
216	A	350	GLU	-1	-0.874	-0.944	60.804	0.044	0.044	0.000	0.000	0.000	0.000
217	A	351	THR	0	-0.076	-0.045	58.153	0.002	0.002	0.000	0.000	0.000	0.000
218	A	352	ILE	0	-0.054	-0.028	57.005	0.003	0.003	0.000	0.000	0.000	0.000
219	A	353	PHE	0	0.026	-0.007	55.946	0.002	0.002	0.000	0.000	0.000	0.000
220	A	354	LYS	1	0.802	0.901	53.291	-0.054	-0.054	0.000	0.000	0.000	0.000
221	A	355	GLY	0	-0.008	0.032	54.628	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	356	LYS	1	0.912	0.944	53.253	-0.045	-0.045	0.000	0.000	0.000	0.000
223	A	357	ALA	0	-0.008	-0.014	52.321	-0.003	-0.003	0.000	0.000	0.000	0.000
224	A	358	CYS	0	0.000	-0.010	54.305	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	359	LEU	0	-0.007	-0.005	56.731	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	360	GLU	-1	-0.747	-0.866	59.054	0.043	0.043	0.000	0.000	0.000	0.000
227	A	361	ILE	0	-0.012	0.017	58.357	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	362	ARG	1	0.830	0.927	59.486	-0.046	-0.046	0.000	0.000	0.000	0.000
229	A	363	ASP	-1	-0.904	-0.965	63.405	0.037	0.037	0.000	0.000	0.000	0.000
230	A	364	SER	0	0.029	0.008	64.754	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	365	ALA	0	0.001	0.006	65.974	-0.002	-0.002	0.000	0.000	0.000	0.000
232	A	366	THR	0	0.004	0.003	67.460	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	367	GLY	0	-0.016	0.000	69.265	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	368	LEU	0	0.020	0.002	69.459	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	369	THR	0	-0.028	-0.015	71.275	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	370	LYS	1	0.936	0.964	73.679	-0.030	-0.030	0.000	0.000	0.000	0.000
237	A	371	ARG	1	0.816	0.890	75.187	-0.024	-0.024	0.000	0.000	0.000	0.000
238	A	372	LEU	0	0.025	0.032	75.405	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	373	ALA	0	0.037	0.013	77.960	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	374	GLN	0	-0.082	-0.046	79.692	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	375	THR	0	0.024	-0.016	80.307	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	376	ALA	0	0.043	0.017	82.260	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	377	GLN	0	-0.017	0.000	83.622	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	378	GLU	-1	-0.817	-0.888	85.454	0.020	0.020	0.000	0.000	0.000	0.000
245	A	379	THR	0	-0.037	-0.034	86.083	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	380	PHE	0	-0.014	-0.011	87.365	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	381	GLY	0	0.018	0.014	90.338	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	382	ASP	-1	-0.815	-0.907	89.574	0.017	0.017	0.000	0.000	0.000	0.000
249	A	383	PHE	0	-0.036	-0.032	92.505	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	384	GLU	-1	-0.915	-0.971	94.297	0.017	0.017	0.000	0.000	0.000	0.000
251	A	385	GLU	-1	-0.834	-0.907	95.950	0.015	0.015	0.000	0.000	0.000	0.000
252	A	386	ALA	0	-0.026	-0.010	96.103	0.000	0.000	0.000	0.000	0.000	0.000
253	A	387	VAL	0	-0.038	-0.016	98.041	0.000	0.000	0.000	0.000	0.000	0.000
254	A	388	GLU	-1	-0.889	-0.932	100.264	0.014	0.014	0.000	0.000	0.000	0.000
255	A	389	LYS	1	0.786	0.882	99.127	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	390	ASP	-1	-0.822	-0.897	102.603	0.013	0.013	0.000	0.000	0.000	0.000
257	A	391	ALA	0	-0.003	-0.024	103.960	0.000	0.000	0.000	0.000	0.000	0.000
258	A	392	THR	0	-0.127	-0.041	105.792	0.000	0.000	0.000	0.000	0.000	0.000
259	A	393	LYS	1	1.086	1.014	106.596	-0.010	-0.010	0.000	0.000	0.000	0.000
260	A	394	THR	0	-0.045	-0.009	110.066	0.000	0.000	0.000	0.000	0.000	0.000
261	A	395	ALA	0	0.040	0.004	110.998	0.000	0.000	0.000	0.000	0.000	0.000
262	A	396	VAL	0	-0.001	0.014	113.007	0.000	0.000	0.000	0.000	0.000	0.000
263	A	397	LEU	0	-0.045	-0.037	115.948	0.000	0.000	0.000	0.000	0.000	0.000
264	A	398	ASP	-1	-0.719	-0.857	115.596	0.010	0.010	0.000	0.000	0.000	0.000
265	A	399	GLY	0	-0.021	-0.020	116.669	0.000	0.000	0.000	0.000	0.000	0.000
266	A	400	THR	0	0.025	0.028	112.379	0.000	0.000	0.000	0.000	0.000	0.000
267	A	401	VAL	0	-0.054	-0.031	107.778	0.000	0.000	0.000	0.000	0.000	0.000
268	A	402	HIS	0	0.013	0.004	107.558	0.000	0.000	0.000	0.000	0.000	0.000
269	A	403	PRO	0	0.057	0.005	104.713	0.000	0.000	0.000	0.000	0.000	0.000
270	A	404	LEU	0	0.042	0.040	101.696	0.000	0.000	0.000	0.000	0.000	0.000
271	A	405	THR	0	0.036	-0.010	102.441	0.000	0.000	0.000	0.000	0.000	0.000
272	A	406	SER	0	-0.029	-0.019	102.723	0.000	0.000	0.000	0.000	0.000	0.000
273	A	407	TYR	0	0.020	0.023	94.771	0.000	0.000	0.000	0.000	0.000	0.000
274	A	408	VAL	0	0.034	0.022	98.068	0.000	0.000	0.000	0.000	0.000	0.000
275	A	409	ILE	0	-0.058	-0.034	98.059	0.000	0.000	0.000	0.000	0.000	0.000
276	A	410	ASN	0	-0.034	-0.030	96.640	0.000	0.000	0.000	0.000	0.000	0.000
277	A	411	TYR	0	0.061	0.040	90.807	0.000	0.000	0.000	0.000	0.000	0.000
278	A	412	VAL	0	0.007	-0.009	93.307	0.001	0.001	0.000	0.000	0.000	0.000
279	A	413	LYS	1	0.787	0.887	92.043	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	414	PHE	0	-0.003	0.001	89.950	0.000	0.000	0.000	0.000	0.000	0.000
281	A	415	LEU	0	-0.039	-0.009	89.233	0.001	0.001	0.000	0.000	0.000	0.000
282	A	416	PHE	0	-0.061	-0.036	89.548	0.001	0.001	0.000	0.000	0.000	0.000
283	A	417	ASP	-1	-0.811	-0.885	87.978	0.018	0.018	0.000	0.000	0.000	0.000
284	A	418	TYR	0	-0.079	-0.053	83.342	0.000	0.000	0.000	0.000	0.000	0.000
285	A	419	GLN	0	0.059	0.042	85.824	0.001	0.001	0.000	0.000	0.000	0.000
286	A	420	THR	0	-0.022	-0.019	82.157	0.000	0.000	0.000	0.000	0.000	0.000
287	A	421	THR	0	-0.040	-0.062	80.283	0.001	0.001	0.000	0.000	0.000	0.000
288	A	422	LEU	0	-0.012	-0.014	82.242	0.000	0.000	0.000	0.000	0.000	0.000
289	A	423	LYS	1	0.891	0.949	84.016	-0.022	-0.022	0.000	0.000	0.000	0.000
290	A	424	GLN	0	-0.060	-0.026	77.636	0.001	0.001	0.000	0.000	0.000	0.000
291	A	425	LEU	0	-0.013	-0.001	80.959	0.000	0.000	0.000	0.000	0.000	0.000
292	A	426	PHE	0	-0.005	0.017	80.197	0.000	0.000	0.000	0.000	0.000	0.000
293	A	434	ASP	-1	-0.847	-0.920	85.254	0.024	0.024	0.000	0.000	0.000	0.000
294	A	435	SER	0	-0.018	-0.020	85.245	0.000	0.000	0.000	0.000	0.000	0.000
295	A	436	ASN	0	-0.060	-0.045	86.687	0.000	0.000	0.000	0.000	0.000	0.000
296	A	437	SER	0	0.006	0.003	89.985	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	438	GLN	0	-0.005	-0.022	85.927	0.000	0.000	0.000	0.000	0.000	0.000
298	A	439	LEU	0	0.040	0.039	89.205	0.000	0.000	0.000	0.000	0.000	0.000
299	A	440	ALA	0	0.059	0.028	91.155	-0.001	-0.001	0.000	0.000	0.000	0.000
300	A	441	SER	0	-0.011	-0.012	93.481	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	442	VAL	0	-0.004	0.005	90.805	0.000	0.000	0.000	0.000	0.000	0.000
302	A	443	THR	0	0.011	0.007	94.176	-0.001	-0.001	0.000	0.000	0.000	0.000
303	A	444	MET	0	-0.039	-0.031	96.318	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	445	ARG	1	0.929	0.973	95.877	-0.018	-0.018	0.000	0.000	0.000	0.000
305	A	446	ILE	0	0.070	0.040	95.333	0.000	0.000	0.000	0.000	0.000	0.000
306	A	447	MET	0	-0.061	-0.020	98.614	-0.001	-0.001	0.000	0.000	0.000	0.000
307	A	448	GLN	0	-0.076	-0.058	101.651	0.000	0.000	0.000	0.000	0.000	0.000
308	A	449	ALA	0	0.066	0.046	100.575	0.000	0.000	0.000	0.000	0.000	0.000
309	A	450	LEU	0	0.005	0.004	102.333	0.000	0.000	0.000	0.000	0.000	0.000
310	A	451	GLN	0	-0.037	-0.050	103.865	0.000	0.000	0.000	0.000	0.000	0.000
311	A	452	ASN	0	-0.006	0.000	104.675	0.000	0.000	0.000	0.000	0.000	0.000
312	A	453	ASN	0	0.002	0.017	105.077	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	454	LEU	0	-0.049	-0.026	107.174	0.000	0.000	0.000	0.000	0.000	0.000
314	A	455	ASP	-1	-0.891	-0.956	109.553	0.012	0.012	0.000	0.000	0.000	0.000
315	A	456	GLY	0	0.025	0.019	110.422	0.000	0.000	0.000	0.000	0.000	0.000
316	A	457	LYS	1	0.778	0.886	106.631	-0.012	-0.012	0.000	0.000	0.000	0.000
317	A	458	SER	0	-0.025	0.001	112.375	0.000	0.000	0.000	0.000	0.000	0.000
318	A	459	LYS	1	0.826	0.899	114.098	-0.012	-0.012	0.000	0.000	0.000	0.000
319	A	460	GLN	0	-0.059	-0.022	112.146	0.000	0.000	0.000	0.000	0.000	0.000
320	A	461	TYR	0	-0.015	-0.018	114.965	0.000	0.000	0.000	0.000	0.000	0.000
321	A	462	LYS	1	0.907	0.968	120.019	-0.009	-0.009	0.000	0.000	0.000	0.000
322	A	463	ASP	-1	-0.790	-0.898	123.679	0.009	0.009	0.000	0.000	0.000	0.000
323	A	464	PRO	0	0.049	-0.003	122.797	0.000	0.000	0.000	0.000	0.000	0.000
324	A	465	ALA	0	0.024	0.032	122.407	0.000	0.000	0.000	0.000	0.000	0.000
325	A	466	LEU	0	0.029	0.030	119.684	0.000	0.000	0.000	0.000	0.000	0.000
326	A	467	THR	0	-0.039	-0.018	118.377	0.000	0.000	0.000	0.000	0.000	0.000
327	A	468	HIS	0	-0.042	-0.046	117.588	0.000	0.000	0.000	0.000	0.000	0.000
328	A	469	LEU	0	0.024	0.016	118.369	0.000	0.000	0.000	0.000	0.000	0.000
329	A	470	PHE	0	0.068	0.038	111.183	0.000	0.000	0.000	0.000	0.000	0.000
330	A	471	LEU	0	-0.032	-0.011	112.792	0.000	0.000	0.000	0.000	0.000	0.000
331	A	472	MET	0	-0.047	-0.006	113.400	0.000	0.000	0.000	0.000	0.000	0.000
332	A	473	ASN	0	0.020	-0.011	113.285	0.000	0.000	0.000	0.000	0.000	0.000
333	A	474	ASN	0	0.028	0.030	109.398	0.000	0.000	0.000	0.000	0.000	0.000
334	A	475	ILE	0	0.023	0.007	108.820	0.000	0.000	0.000	0.000	0.000	0.000
335	A	476	HIS	0	-0.043	-0.031	109.424	0.000	0.000	0.000	0.000	0.000	0.000
336	A	477	TYR	0	-0.013	0.003	103.348	0.000	0.000	0.000	0.000	0.000	0.000
337	A	478	MET	0	-0.014	0.007	104.101	0.000	0.000	0.000	0.000	0.000	0.000
338	A	479	VAL	0	-0.010	-0.011	104.870	0.000	0.000	0.000	0.000	0.000	0.000
339	A	480	ARG	1	0.950	0.977	104.959	-0.013	-0.013	0.000	0.000	0.000	0.000
340	A	481	SER	0	0.019	-0.006	101.306	0.000	0.000	0.000	0.000	0.000	0.000
341	A	482	VAL	0	0.008	0.005	101.065	0.000	0.000	0.000	0.000	0.000	0.000
342	A	483	ARG	1	0.920	0.968	101.599	-0.013	-0.013	0.000	0.000	0.000	0.000
343	A	484	ARG	1	0.861	0.929	100.372	-0.015	-0.015	0.000	0.000	0.000	0.000
344	A	485	SER	0	0.005	0.008	96.804	0.000	0.000	0.000	0.000	0.000	0.000
345	A	486	GLU	-1	-0.875	-0.931	93.685	0.019	0.019	0.000	0.000	0.000	0.000
346	A	487	ALA	0	0.018	0.019	97.921	0.000	0.000	0.000	0.000	0.000	0.000
347	A	488	LYS	1	0.855	0.902	95.841	-0.018	-0.018	0.000	0.000	0.000	0.000
348	A	489	ASP	-1	-0.763	-0.863	93.656	0.020	0.020	0.000	0.000	0.000	0.000
349	A	490	LEU	0	0.014	0.014	93.605	0.000	0.000	0.000	0.000	0.000	0.000
350	A	491	LEU	0	-0.071	-0.045	96.920	0.000	0.000	0.000	0.000	0.000	0.000
351	A	492	GLY	0	-0.003	-0.006	99.778	0.000	0.000	0.000	0.000	0.000	0.000
352	A	493	ASP	-1	-0.877	-0.940	101.999	0.015	0.015	0.000	0.000	0.000	0.000
353	A	494	ASP	-1	-0.851	-0.933	105.347	0.015	0.015	0.000	0.000	0.000	0.000
354	A	495	TRP	0	0.041	0.017	103.513	0.000	0.000	0.000	0.000	0.000	0.000
355	A	496	VAL	0	0.014	0.003	104.622	0.000	0.000	0.000	0.000	0.000	0.000
356	A	497	GLN	0	-0.022	-0.014	107.238	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	498	ARG	1	0.888	0.957	107.093	-0.015	-0.015	0.000	0.000	0.000	0.000
358	A	499	HIS	0	0.005	0.004	106.266	-0.001	-0.001	0.000	0.000	0.000	0.000
359	A	500	ARG	1	0.917	0.958	110.562	-0.013	-0.013	0.000	0.000	0.000	0.000
360	A	501	ARG	1	0.931	0.965	112.657	-0.013	-0.013	0.000	0.000	0.000	0.000
361	A	502	ILE	0	0.050	0.021	111.504	0.000	0.000	0.000	0.000	0.000	0.000
362	A	503	VAL	0	0.002	0.016	112.470	0.000	0.000	0.000	0.000	0.000	0.000
363	A	504	GLN	0	0.024	0.018	115.375	0.000	0.000	0.000	0.000	0.000	0.000
364	A	505	GLN	0	-0.035	-0.023	117.240	0.000	0.000	0.000	0.000	0.000	0.000
365	A	506	HIS	0	0.058	0.043	115.012	0.000	0.000	0.000	0.000	0.000	0.000
366	A	507	ALA	0	0.063	0.027	119.304	0.000	0.000	0.000	0.000	0.000	0.000
367	A	508	ASN	0	-0.050	-0.033	121.190	0.000	0.000	0.000	0.000	0.000	0.000
368	A	509	GLN	0	0.049	0.041	122.400	0.000	0.000	0.000	0.000	0.000	0.000
369	A	510	TYR	0	0.021	-0.007	122.554	0.000	0.000	0.000	0.000	0.000	0.000
370	A	511	LYS	1	0.920	0.964	123.327	-0.011	-0.011	0.000	0.000	0.000	0.000
371	A	512	ARG	1	0.896	0.953	126.099	-0.010	-0.010	0.000	0.000	0.000	0.000
372	A	513	VAL	0	-0.036	-0.008	125.873	0.000	0.000	0.000	0.000	0.000	0.000
373	A	514	ALA	0	-0.014	0.010	127.563	0.000	0.000	0.000	0.000	0.000	0.000
374	A	515	TRP	0	0.060	0.010	128.277	0.000	0.000	0.000	0.000	0.000	0.000
375	A	516	THR	0	-0.024	-0.031	131.905	0.000	0.000	0.000	0.000	0.000	0.000
376	A	517	LYS	1	0.874	0.930	134.211	-0.008	-0.008	0.000	0.000	0.000	0.000
377	A	518	ILE	0	0.047	0.033	134.811	0.000	0.000	0.000	0.000	0.000	0.000
378	A	519	LEU	0	0.055	0.029	134.404	0.000	0.000	0.000	0.000	0.000	0.000
379	A	520	GLN	0	-0.016	-0.003	137.837	0.000	0.000	0.000	0.000	0.000	0.000
380	A	521	SER	0	-0.050	-0.020	140.115	0.000	0.000	0.000	0.000	0.000	0.000
381	A	522	SER	0	0.012	0.014	140.305	0.000	0.000	0.000	0.000	0.000	0.000
382	A	523	SER	0	-0.040	-0.018	142.138	0.000	0.000	0.000	0.000	0.000	0.000
383	A	524	ALA	0	0.021	-0.007	143.986	0.000	0.000	0.000	0.000	0.000	0.000
384	A	525	GLN	0	-0.006	-0.006	142.275	0.000	0.000	0.000	0.000	0.000	0.000
385	A	526	GLY	0	0.031	0.003	146.202	0.000	0.000	0.000	0.000	0.000	0.000
386	A	527	LEU	0	-0.107	-0.046	148.865	0.000	0.000	0.000	0.000	0.000	0.000
387	A	528	THR	0	0.035	0.034	151.722	0.000	0.000	0.000	0.000	0.000	0.000
388	A	543	VAL	0	0.060	0.028	157.388	0.000	0.000	0.000	0.000	0.000	0.000
389	A	544	SER	0	0.024	-0.008	155.655	0.000	0.000	0.000	0.000	0.000	0.000
390	A	545	ARG	1	0.971	0.987	155.424	-0.006	-0.006	0.000	0.000	0.000	0.000
391	A	546	GLY	0	0.015	-0.006	154.794	0.000	0.000	0.000	0.000	0.000	0.000
392	A	547	LEU	0	0.085	0.028	152.358	0.000	0.000	0.000	0.000	0.000	0.000
393	A	548	LEU	0	-0.046	0.012	149.994	0.000	0.000	0.000	0.000	0.000	0.000
394	A	549	LYS	1	0.906	0.956	150.002	-0.006	-0.006	0.000	0.000	0.000	0.000
395	A	550	GLU	-1	-0.812	-0.888	149.172	0.006	0.006	0.000	0.000	0.000	0.000
396	A	551	ARG	1	0.892	0.963	144.869	-0.007	-0.007	0.000	0.000	0.000	0.000
397	A	552	PHE	0	0.030	0.012	145.348	0.000	0.000	0.000	0.000	0.000	0.000
398	A	553	LYS	1	0.803	0.896	144.714	-0.006	-0.006	0.000	0.000	0.000	0.000
399	A	554	MET	0	-0.002	0.009	140.857	0.000	0.000	0.000	0.000	0.000	0.000
400	A	555	PHE	0	0.020	0.009	139.188	0.000	0.000	0.000	0.000	0.000	0.000
401	A	556	ASN	0	-0.006	-0.029	139.804	0.000	0.000	0.000	0.000	0.000	0.000
402	A	557	MET	0	0.030	0.025	139.237	0.000	0.000	0.000	0.000	0.000	0.000
403	A	558	GLN	0	0.023	-0.001	137.087	0.000	0.000	0.000	0.000	0.000	0.000
404	A	559	PHE	0	0.041	0.008	133.586	0.000	0.000	0.000	0.000	0.000	0.000
405	A	560	ASP	-1	-0.799	-0.887	134.345	0.007	0.007	0.000	0.000	0.000	0.000
406	A	561	GLU	-1	-0.860	-0.915	132.981	0.008	0.008	0.000	0.000	0.000	0.000
407	A	562	LEU	0	-0.049	-0.028	130.099	0.000	0.000	0.000	0.000	0.000	0.000
408	A	563	HIS	0	-0.005	-0.001	129.609	0.000	0.000	0.000	0.000	0.000	0.000
409	A	564	GLN	0	0.022	0.003	129.265	0.000	0.000	0.000	0.000	0.000	0.000
410	A	565	ARG	1	0.757	0.874	127.618	-0.008	-0.008	0.000	0.000	0.000	0.000
411	A	566	GLN	0	0.006	0.012	125.204	0.000	0.000	0.000	0.000	0.000	0.000
412	A	567	SER	0	0.008	0.017	125.192	0.000	0.000	0.000	0.000	0.000	0.000
413	A	568	GLN	0	-0.052	-0.029	123.087	0.000	0.000	0.000	0.000	0.000	0.000
414	A	569	TRP	0	-0.039	-0.009	120.644	0.000	0.000	0.000	0.000	0.000	0.000
415	A	570	THR	0	0.054	0.017	115.680	0.000	0.000	0.000	0.000	0.000	0.000
416	A	571	VAL	0	-0.030	-0.005	116.283	0.000	0.000	0.000	0.000	0.000	0.000
417	A	572	PRO	0	-0.008	-0.007	112.255	0.000	0.000	0.000	0.000	0.000	0.000
418	A	573	ASP	-1	-0.854	-0.915	112.528	0.012	0.012	0.000	0.000	0.000	0.000
419	A	574	THR	0	0.059	0.010	114.119	0.000	0.000	0.000	0.000	0.000	0.000
420	A	575	GLU	-1	-0.932	-0.952	114.799	0.012	0.012	0.000	0.000	0.000	0.000
421	A	576	LEU	0	-0.033	-0.018	115.120	0.000	0.000	0.000	0.000	0.000	0.000
422	A	577	ARG	1	0.845	0.917	116.433	-0.010	-0.010	0.000	0.000	0.000	0.000
423	A	578	GLU	-1	-0.827	-0.908	120.087	0.009	0.009	0.000	0.000	0.000	0.000
424	A	579	SER	0	-0.093	-0.046	120.140	0.000	0.000	0.000	0.000	0.000	0.000
425	A	580	LEU	0	-0.062	-0.046	120.734	0.000	0.000	0.000	0.000	0.000	0.000
426	A	581	ARG	1	0.829	0.898	123.038	-0.010	-0.010	0.000	0.000	0.000	0.000
427	A	582	LEU	0	0.039	0.023	125.457	0.000	0.000	0.000	0.000	0.000	0.000
428	A	583	ALA	0	-0.051	-0.026	125.552	0.000	0.000	0.000	0.000	0.000	0.000
429	A	584	VAL	0	-0.019	-0.026	127.126	0.000	0.000	0.000	0.000	0.000	0.000
430	A	585	ALA	0	0.053	0.029	129.531	0.000	0.000	0.000	0.000	0.000	0.000
431	A	586	GLU	-1	-0.923	-0.972	130.455	0.009	0.009	0.000	0.000	0.000	0.000
432	A	587	VAL	0	-0.090	-0.033	130.792	0.000	0.000	0.000	0.000	0.000	0.000
433	A	588	LEU	0	-0.023	-0.003	133.442	0.000	0.000	0.000	0.000	0.000	0.000
434	A	589	LEU	0	0.006	0.002	135.152	0.000	0.000	0.000	0.000	0.000	0.000
435	A	590	PRO	0	-0.011	-0.010	135.827	0.000	0.000	0.000	0.000	0.000	0.000
436	A	591	ALA	0	0.035	0.020	138.620	0.000	0.000	0.000	0.000	0.000	0.000
437	A	592	TYR	0	0.019	0.006	139.753	0.000	0.000	0.000	0.000	0.000	0.000
438	A	593	ARG	1	0.965	0.987	137.289	-0.008	-0.008	0.000	0.000	0.000	0.000
439	A	594	SER	0	-0.095	-0.051	142.877	0.000	0.000	0.000	0.000	0.000	0.000
440	A	595	PHE	0	-0.033	-0.014	144.217	0.000	0.000	0.000	0.000	0.000	0.000
441	A	596	LEU	0	0.007	-0.014	144.137	0.000	0.000	0.000	0.000	0.000	0.000
442	A	597	LYS	1	0.892	0.972	146.157	-0.007	-0.007	0.000	0.000	0.000	0.000
443	A	598	ARG	1	0.933	0.968	148.868	-0.007	-0.007	0.000	0.000	0.000	0.000
444	A	599	PHE	0	-0.044	-0.020	149.203	0.000	0.000	0.000	0.000	0.000	0.000
445	A	600	GLY	0	0.059	0.057	150.934	0.000	0.000	0.000	0.000	0.000	0.000
446	A	601	PRO	0	-0.010	-0.027	152.323	0.000	0.000	0.000	0.000	0.000	0.000
447	A	602	LEU	0	0.019	0.024	154.143	0.000	0.000	0.000	0.000	0.000	0.000
448	A	610	GLN	0	0.054	0.006	151.807	0.000	0.000	0.000	0.000	0.000	0.000
449	A	611	LYS	1	0.948	0.965	149.481	-0.006	-0.006	0.000	0.000	0.000	0.000
450	A	612	TYR	0	0.059	0.018	148.885	0.000	0.000	0.000	0.000	0.000	0.000
451	A	613	ILE	0	-0.074	-0.025	147.189	0.000	0.000	0.000	0.000	0.000	0.000
452	A	614	LYS	1	0.837	0.938	139.083	-0.007	-0.007	0.000	0.000	0.000	0.000
453	A	615	TYR	0	0.038	-0.002	137.478	0.000	0.000	0.000	0.000	0.000	0.000
454	A	616	THR	0	-0.020	-0.026	141.430	0.000	0.000	0.000	0.000	0.000	0.000
455	A	617	ALA	0	-0.013	-0.021	139.865	0.000	0.000	0.000	0.000	0.000	0.000
456	A	618	GLU	-1	-0.774	-0.882	136.479	0.008	0.008	0.000	0.000	0.000	0.000
457	A	619	ASP	-1	-0.788	-0.856	136.321	0.007	0.007	0.000	0.000	0.000	0.000
458	A	620	LEU	0	-0.058	-0.033	136.111	0.000	0.000	0.000	0.000	0.000	0.000
459	A	621	GLU	-1	-0.940	-0.980	132.815	0.009	0.009	0.000	0.000	0.000	0.000
460	A	622	ARG	1	0.813	0.882	132.053	-0.007	-0.007	0.000	0.000	0.000	0.000
461	A	623	LEU	0	0.013	0.021	131.184	0.000	0.000	0.000	0.000	0.000	0.000
462	A	624	LEU	0	-0.084	-0.042	130.202	0.000	0.000	0.000	0.000	0.000	0.000
463	A	625	GLY	0	-0.012	-0.008	127.018	0.000	0.000	0.000	0.000	0.000	0.000
464	A	626	GLU	-1	-0.892	-0.945	126.338	0.008	0.008	0.000	0.000	0.000	0.000
465	A	627	LEU	0	-0.070	-0.023	125.559	0.000	0.000	0.000	0.000	0.000	0.000
466	A	628	PHE	0	-0.063	-0.042	120.795	0.000	0.000	0.000	0.000	0.000	0.000
467	A	629	GLU	-1	-0.730	-0.816	120.020	0.010	0.010	0.000	0.000	0.000	0.000

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