FMO DATABASE

FMODB ID: 821RY

Calculation Name: 2GP4-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GP4

Chain ID: A

ChEMBL ID:

UniProt ID: Q8EEA0

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	OptH
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	534
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-10294764.559821
FMO2-HF: Nuclear repulsion	10095006.761438
FMO2-HF: Total energy	-199757.798383
FMO2-MP2: Total energy	-200336.328346

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:0:HIS)

Summations of interaction energy for fragment #1(A:0:HIS)

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.
1.919	3.126	-0.014	-0.547	-0.647	0.001

Interaction energy analysis for fragmet #1(A:0:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.024 / q_NPA : -0.028

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	2	HIS	0	0.037	0.020	3.838	-1.101	0.106	-0.014	-0.547	-0.647	0.001
4	A	3	SER	0	0.009	-0.012	6.750	0.655	0.655	0.000	0.000	0.000	0.000
5	A	4	VAL	0	0.023	0.017	8.401	0.265	0.265	0.000	0.000	0.000	0.000
6	A	5	VAL	0	0.045	0.021	8.905	0.113	0.113	0.000	0.000	0.000	0.000
7	A	6	GLN	0	-0.043	-0.007	6.694	1.358	1.358	0.000	0.000	0.000	0.000
8	A	7	SER	0	0.004	0.005	9.150	0.053	0.053	0.000	0.000	0.000	0.000
9	A	8	VAL	0	0.000	-0.001	12.255	0.003	0.003	0.000	0.000	0.000	0.000
10	A	9	THR	0	0.003	-0.010	11.252	-0.027	-0.027	0.000	0.000	0.000	0.000
11	A	10	ASP	-1	-0.847	-0.922	11.663	1.592	1.592	0.000	0.000	0.000	0.000
12	A	11	ARG	1	0.746	0.870	14.216	-0.405	-0.405	0.000	0.000	0.000	0.000
13	A	12	ILE	0	-0.032	-0.013	16.433	-0.058	-0.058	0.000	0.000	0.000	0.000
14	A	13	ILE	0	0.016	0.019	13.438	-0.041	-0.041	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.047	-0.020	17.705	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	15	ARG	1	0.762	0.860	19.947	-0.413	-0.413	0.000	0.000	0.000	0.000
17	A	16	SER	0	0.011	0.005	20.920	-0.061	-0.061	0.000	0.000	0.000	0.000
18	A	17	LYS	1	0.900	0.985	21.315	-0.545	-0.545	0.000	0.000	0.000	0.000
19	A	18	ALA	0	0.025	0.014	22.900	0.001	0.001	0.000	0.000	0.000	0.000
20	A	19	SER	0	-0.008	-0.030	24.985	-0.008	-0.008	0.000	0.000	0.000	0.000
21	A	20	ARG	1	0.860	0.924	19.706	-0.589	-0.589	0.000	0.000	0.000	0.000
22	A	21	GLU	-1	-0.904	-0.965	23.719	0.491	0.491	0.000	0.000	0.000	0.000
23	A	22	ALA	0	-0.011	0.000	25.568	-0.014	-0.014	0.000	0.000	0.000	0.000
24	A	23	TYR	0	-0.056	-0.054	24.714	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	24	LEU	0	0.001	-0.014	21.554	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	25	ALA	0	-0.021	0.005	26.256	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	26	ALA	0	0.037	0.024	29.404	-0.016	-0.016	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.028	-0.013	26.036	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	28	ASN	0	-0.044	-0.026	28.944	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	29	ASP	-1	-0.834	-0.897	30.540	0.257	0.257	0.000	0.000	0.000	0.000
31	A	30	ALA	0	-0.065	-0.038	32.414	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	31	ARG	1	0.929	0.971	26.684	-0.381	-0.381	0.000	0.000	0.000	0.000
33	A	32	ASN	0	-0.074	-0.020	33.302	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	33	HIS	0	-0.050	-0.009	35.943	-0.013	-0.013	0.000	0.000	0.000	0.000
35	A	90	LEU	0	0.025	0.010	38.662	0.002	0.002	0.000	0.000	0.000	0.000
36	A	91	LEU	0	0.042	0.003	39.320	-0.002	-0.002	0.000	0.000	0.000	0.000
37	A	92	LYS	1	0.789	0.891	34.044	-0.120	-0.120	0.000	0.000	0.000	0.000
38	A	93	LYS	1	1.000	1.054	35.542	-0.072	-0.072	0.000	0.000	0.000	0.000
39	A	94	ALA	0	0.177	-0.006	39.462	0.002	0.002	0.000	0.000	0.000	0.000
40	A	95	CYS	0	-0.001	-0.029	42.841	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	96	GLN	0	-0.173	-0.116	43.588	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	97	GLU	-1	-0.839	-0.794	39.238	0.085	0.085	0.000	0.000	0.000	0.000
43	A	98	VAL	0	-0.027	-0.007	40.835	0.000	0.000	0.000	0.000	0.000	0.000
44	A	99	GLY	0	-0.006	0.004	37.748	0.003	0.003	0.000	0.000	0.000	0.000
45	A	100	SER	0	0.001	-0.001	37.395	0.000	0.000	0.000	0.000	0.000	0.000
46	A	101	VAL	0	0.033	0.011	34.827	0.006	0.006	0.000	0.000	0.000	0.000
47	A	102	ALA	0	-0.032	-0.004	35.748	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	103	GLN	0	0.031	0.006	35.319	0.019	0.019	0.000	0.000	0.000	0.000
49	A	104	VAL	0	-0.092	-0.100	33.518	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	105	ALA	0	-0.001	0.013	36.351	0.000	0.000	0.000	0.000	0.000	0.000
51	A	106	GLY	0	0.323	0.311	38.491	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	107	GLY	0	-0.232	-0.219	38.816	0.001	0.001	0.000	0.000	0.000	0.000
53	A	108	VAL	0	-0.010	-0.017	39.701	-0.010	-0.010	0.000	0.000	0.000	0.000
54	A	109	PRO	0	-0.006	0.003	40.191	0.007	0.007	0.000	0.000	0.000	0.000
55	A	110	ALA	0	0.068	0.038	40.327	0.000	0.000	0.000	0.000	0.000	0.000
56	A	111	MET	0	-0.075	-0.051	41.778	-0.004	-0.004	0.000	0.000	0.000	0.000
57	A	112	CYS	0	0.005	-0.011	37.877	0.007	0.007	0.000	0.000	0.000	0.000
58	A	113	ASP	-1	-0.916	-0.937	40.265	0.094	0.094	0.000	0.000	0.000	0.000
59	A	114	GLY	0	0.020	-0.001	38.940	0.005	0.005	0.000	0.000	0.000	0.000
60	A	115	VAL	0	-0.042	-0.020	37.408	0.004	0.004	0.000	0.000	0.000	0.000
61	A	116	THR	0	0.008	0.006	39.889	-0.005	-0.005	0.000	0.000	0.000	0.000
62	A	117	GLN	0	0.019	-0.022	39.268	0.003	0.003	0.000	0.000	0.000	0.000
63	A	118	GLY	0	-0.006	0.018	42.361	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	119	GLN	0	0.035	0.002	45.372	0.000	0.000	0.000	0.000	0.000	0.000
65	A	120	PRO	0	0.044	0.009	46.507	0.001	0.001	0.000	0.000	0.000	0.000
66	A	121	GLY	0	0.038	0.022	46.305	0.003	0.003	0.000	0.000	0.000	0.000
67	A	122	MET	0	-0.039	0.011	38.197	0.006	0.006	0.000	0.000	0.000	0.000
68	A	123	GLU	-1	-0.867	-0.934	41.684	0.057	0.057	0.000	0.000	0.000	0.000
69	A	124	LEU	0	-0.008	-0.007	42.784	0.004	0.004	0.000	0.000	0.000	0.000
70	A	125	SER	0	-0.017	0.001	37.837	0.009	0.009	0.000	0.000	0.000	0.000
71	A	126	LEU	0	0.017	0.016	34.205	0.006	0.006	0.000	0.000	0.000	0.000
72	A	127	LEU	0	0.010	-0.008	36.831	0.008	0.008	0.000	0.000	0.000	0.000
73	A	128	SER	0	-0.011	-0.011	38.400	0.005	0.005	0.000	0.000	0.000	0.000
74	A	129	ARG	1	0.804	0.911	31.012	-0.154	-0.154	0.000	0.000	0.000	0.000
75	A	130	GLU	-1	-0.745	-0.864	34.622	0.167	0.167	0.000	0.000	0.000	0.000
76	A	131	VAL	0	0.017	0.006	37.017	0.004	0.004	0.000	0.000	0.000	0.000
77	A	132	ILE	0	-0.008	0.000	34.841	0.005	0.005	0.000	0.000	0.000	0.000
78	A	133	ALA	0	-0.008	0.010	34.020	0.005	0.005	0.000	0.000	0.000	0.000
79	A	134	MET	0	-0.017	-0.011	35.357	0.004	0.004	0.000	0.000	0.000	0.000
80	A	135	ALA	0	-0.001	-0.008	38.665	0.001	0.001	0.000	0.000	0.000	0.000
81	A	136	THR	0	-0.027	-0.024	33.483	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	137	ALA	0	0.010	0.009	36.680	0.004	0.004	0.000	0.000	0.000	0.000
83	A	138	VAL	0	-0.014	-0.008	37.515	0.000	0.000	0.000	0.000	0.000	0.000
84	A	139	GLY	0	-0.020	0.006	39.702	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	140	LEU	0	0.043	-0.007	33.618	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	141	SER	0	-0.061	-0.026	37.846	0.003	0.003	0.000	0.000	0.000	0.000
87	A	142	HIS	0	-0.069	-0.034	40.270	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	143	ASN	0	-0.058	-0.030	38.138	0.005	0.005	0.000	0.000	0.000	0.000
89	A	144	MET	0	-0.023	-0.002	39.827	-0.004	-0.004	0.000	0.000	0.000	0.000
90	A	145	PHE	0	-0.033	-0.016	35.927	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	146	ASP	-1	-0.865	-0.920	34.102	0.208	0.208	0.000	0.000	0.000	0.000
92	A	147	GLY	0	0.016	-0.002	31.684	0.022	0.022	0.000	0.000	0.000	0.000
93	A	148	ALA	0	-0.050	-0.018	31.158	-0.019	-0.019	0.000	0.000	0.000	0.000
94	A	149	LEU	0	-0.023	-0.019	30.563	0.011	0.011	0.000	0.000	0.000	0.000
95	A	150	LEU	0	0.019	0.017	28.980	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	151	LEU	0	0.035	0.025	31.395	0.000	0.000	0.000	0.000	0.000	0.000
97	A	152	GLY	0	0.017	-0.012	32.139	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	153	ILE	0	-0.061	-0.035	31.766	0.003	0.003	0.000	0.000	0.000	0.000
99	A	154	CYS	0	-0.012	0.016	29.643	0.008	0.008	0.000	0.000	0.000	0.000
100	A	155	ASP	-1	-0.865	-0.952	29.907	0.091	0.091	0.000	0.000	0.000	0.000
101	A	156	LYS	1	0.912	0.982	31.196	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	157	ILE	0	0.012	0.004	33.436	0.009	0.009	0.000	0.000	0.000	0.000
103	A	158	VAL	0	-0.023	-0.014	27.140	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	159	PRO	0	0.023	0.019	28.174	0.018	0.018	0.000	0.000	0.000	0.000
105	A	160	GLY	0	0.062	0.030	29.199	0.011	0.011	0.000	0.000	0.000	0.000
106	A	161	LEU	0	-0.010	-0.003	30.925	0.004	0.004	0.000	0.000	0.000	0.000
107	A	162	LEU	0	-0.011	-0.009	23.814	0.008	0.008	0.000	0.000	0.000	0.000
108	A	163	ILE	0	0.007	0.000	28.408	0.014	0.014	0.000	0.000	0.000	0.000
109	A	164	GLY	0	0.010	0.007	29.942	0.006	0.006	0.000	0.000	0.000	0.000
110	A	165	ALA	0	-0.002	-0.017	28.904	0.001	0.001	0.000	0.000	0.000	0.000
111	A	166	LEU	0	-0.025	0.000	24.554	0.010	0.010	0.000	0.000	0.000	0.000
112	A	167	SER	0	0.021	0.032	28.557	0.010	0.010	0.000	0.000	0.000	0.000
113	A	168	PHE	0	-0.046	-0.015	31.275	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	169	GLY	0	0.034	0.013	27.726	0.004	0.004	0.000	0.000	0.000	0.000
115	A	170	HIS	0	0.086	0.047	26.839	0.039	0.039	0.000	0.000	0.000	0.000
116	A	171	LEU	0	0.033	0.035	28.950	0.007	0.007	0.000	0.000	0.000	0.000
117	A	172	PRO	0	0.006	0.035	26.504	0.018	0.018	0.000	0.000	0.000	0.000
118	A	173	MET	0	-0.039	-0.032	26.351	-0.033	-0.033	0.000	0.000	0.000	0.000
119	A	174	LEU	0	-0.016	0.002	25.184	0.021	0.021	0.000	0.000	0.000	0.000
120	A	175	PHE	0	-0.006	-0.012	25.813	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	176	VAL	0	-0.011	-0.014	27.576	0.004	0.004	0.000	0.000	0.000	0.000
122	A	177	PRO	0	-0.036	0.000	27.545	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	178	ALA	0	0.002	-0.018	30.508	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	179	GLY	0	0.047	0.045	31.328	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	180	PRO	0	-0.060	-0.025	31.457	0.000	0.000	0.000	0.000	0.000	0.000
126	A	200	GLY	0	0.023	-0.004	42.461	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	201	LYS	1	0.958	0.985	41.465	0.008	0.008	0.000	0.000	0.000	0.000
128	A	202	VAL	0	-0.006	-0.017	39.334	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	203	ASP	-1	-0.806	-0.893	39.439	0.007	0.007	0.000	0.000	0.000	0.000
130	A	204	ARG	1	0.911	0.937	36.523	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	205	ALA	0	-0.014	-0.022	34.125	0.000	0.000	0.000	0.000	0.000	0.000
132	A	206	GLN	0	0.033	0.019	34.126	0.000	0.000	0.000	0.000	0.000	0.000
133	A	207	LEU	0	0.012	0.003	36.001	0.002	0.002	0.000	0.000	0.000	0.000
134	A	208	LEU	0	-0.056	-0.015	28.841	0.001	0.001	0.000	0.000	0.000	0.000
135	A	209	GLU	-1	-0.849	-0.958	31.269	0.064	0.064	0.000	0.000	0.000	0.000
136	A	210	ALA	0	0.005	-0.001	32.049	0.009	0.009	0.000	0.000	0.000	0.000
137	A	211	GLU	-1	-0.965	-0.968	32.109	0.018	0.018	0.000	0.000	0.000	0.000
138	A	212	ALA	0	-0.002	0.026	33.115	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	213	GLN	0	-0.056	-0.029	34.529	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	214	SER	0	0.034	0.002	30.249	0.002	0.002	0.000	0.000	0.000	0.000
141	A	215	TYR	0	0.058	0.014	24.529	0.006	0.006	0.000	0.000	0.000	0.000
142	A	216	HIS	0	0.060	0.032	29.113	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	217	SER	0	-0.002	-0.015	31.219	0.000	0.000	0.000	0.000	0.000	0.000
144	A	218	ALA	0	0.047	0.030	30.961	0.003	0.003	0.000	0.000	0.000	0.000
145	A	219	GLY	0	0.064	0.025	30.813	0.003	0.003	0.000	0.000	0.000	0.000
146	A	220	THR	0	-0.037	-0.002	31.492	0.000	0.000	0.000	0.000	0.000	0.000
147	A	221	CYS	0	-0.072	-0.042	34.786	0.003	0.003	0.000	0.000	0.000	0.000
148	A	222	THR	0	-0.064	-0.045	32.787	0.003	0.003	0.000	0.000	0.000	0.000
149	A	223	PHE	0	0.011	0.025	32.819	0.003	0.003	0.000	0.000	0.000	0.000
150	A	224	TYR	0	-0.077	-0.034	35.015	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	225	GLY	0	0.142	0.075	38.142	0.006	0.006	0.000	0.000	0.000	0.000
152	A	226	THR	0	-0.111	-0.045	37.512	0.005	0.005	0.000	0.000	0.000	0.000
153	A	227	ALA	0	0.079	0.039	36.338	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	228	ASN	0	-0.053	-0.047	33.535	0.013	0.013	0.000	0.000	0.000	0.000
155	A	229	SER	0	-0.013	-0.017	29.878	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	230	ASN	0	0.074	0.033	26.215	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	231	GLN	0	-0.032	-0.065	25.883	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	232	LEU	0	-0.004	-0.010	21.944	0.014	0.014	0.000	0.000	0.000	0.000
159	A	233	MET	0	0.015	0.009	20.565	0.011	0.011	0.000	0.000	0.000	0.000
160	A	234	LEU	0	0.028	0.005	20.218	0.032	0.032	0.000	0.000	0.000	0.000
161	A	235	GLU	-1	-0.834	-0.893	19.145	0.220	0.220	0.000	0.000	0.000	0.000
162	A	236	VAL	0	0.005	0.000	15.597	0.027	0.027	0.000	0.000	0.000	0.000
163	A	237	MET	0	-0.065	-0.024	15.351	0.052	0.052	0.000	0.000	0.000	0.000
164	A	238	GLY	0	0.027	0.027	17.591	0.043	0.043	0.000	0.000	0.000	0.000
165	A	239	LEU	0	0.038	-0.001	18.451	0.005	0.005	0.000	0.000	0.000	0.000
166	A	240	GLN	0	0.004	-0.004	21.890	-0.031	-0.031	0.000	0.000	0.000	0.000
167	A	241	LEU	0	0.025	0.019	21.980	0.023	0.023	0.000	0.000	0.000	0.000
168	A	242	PRO	0	0.052	0.042	19.447	-0.021	-0.021	0.000	0.000	0.000	0.000
169	A	243	GLY	0	0.064	0.017	21.492	-0.019	-0.019	0.000	0.000	0.000	0.000
170	A	244	SER	0	-0.038	-0.030	23.662	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	245	SER	0	0.020	0.008	25.369	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	246	PHE	0	-0.019	-0.026	23.433	-0.011	-0.011	0.000	0.000	0.000	0.000
173	A	247	VAL	0	0.001	0.022	28.549	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	248	ASN	0	-0.021	-0.019	31.085	0.005	0.005	0.000	0.000	0.000	0.000
175	A	249	PRO	0	-0.003	-0.016	34.646	0.004	0.004	0.000	0.000	0.000	0.000
176	A	250	ASP	-1	-0.911	-0.956	36.657	0.059	0.059	0.000	0.000	0.000	0.000
177	A	251	ASP	-1	-0.883	-0.922	35.348	0.049	0.049	0.000	0.000	0.000	0.000
178	A	252	PRO	0	0.019	0.006	36.844	0.008	0.008	0.000	0.000	0.000	0.000
179	A	253	LEU	0	0.025	0.023	29.611	0.009	0.009	0.000	0.000	0.000	0.000
180	A	254	ARG	1	0.788	0.886	29.900	-0.096	-0.096	0.000	0.000	0.000	0.000
181	A	255	GLU	-1	-0.913	-0.958	33.758	0.095	0.095	0.000	0.000	0.000	0.000
182	A	256	ALA	0	-0.004	-0.013	33.012	0.009	0.009	0.000	0.000	0.000	0.000
183	A	257	LEU	0	-0.017	-0.016	27.659	0.015	0.015	0.000	0.000	0.000	0.000
184	A	258	ASN	0	0.005	0.005	30.574	0.020	0.020	0.000	0.000	0.000	0.000
185	A	259	LYS	1	0.848	0.934	33.220	-0.098	-0.098	0.000	0.000	0.000	0.000
186	A	260	MET	0	-0.025	-0.007	26.727	0.003	0.003	0.000	0.000	0.000	0.000
187	A	261	ALA	0	0.028	0.012	28.629	0.016	0.016	0.000	0.000	0.000	0.000
188	A	262	ALA	0	0.019	0.008	29.693	0.012	0.012	0.000	0.000	0.000	0.000
189	A	263	LYS	1	0.926	0.953	31.271	-0.145	-0.145	0.000	0.000	0.000	0.000
190	A	264	GLN	0	-0.011	-0.012	23.483	-0.015	-0.015	0.000	0.000	0.000	0.000
191	A	265	VAL	0	0.031	0.013	27.609	0.020	0.020	0.000	0.000	0.000	0.000
192	A	266	CYS	0	-0.027	-0.012	29.165	0.009	0.009	0.000	0.000	0.000	0.000
193	A	267	ARG	1	0.896	0.938	24.032	-0.306	-0.306	0.000	0.000	0.000	0.000
194	A	268	LEU	0	-0.036	-0.001	23.482	0.019	0.019	0.000	0.000	0.000	0.000
195	A	269	THR	0	0.021	0.014	26.796	0.012	0.012	0.000	0.000	0.000	0.000
196	A	270	GLU	-1	-0.881	-0.966	28.784	0.304	0.304	0.000	0.000	0.000	0.000
197	A	271	LEU	0	-0.040	-0.008	30.086	0.002	0.002	0.000	0.000	0.000	0.000
198	A	272	GLY	0	0.040	0.037	28.450	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	273	THR	0	-0.121	-0.071	26.374	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	274	GLN	0	0.040	0.017	21.050	0.010	0.010	0.000	0.000	0.000	0.000
201	A	275	TYR	0	-0.020	-0.014	24.250	0.004	0.004	0.000	0.000	0.000	0.000
202	A	276	SER	0	-0.017	0.000	21.752	0.063	0.063	0.000	0.000	0.000	0.000
203	A	277	PRO	0	0.021	0.037	23.076	-0.029	-0.029	0.000	0.000	0.000	0.000
204	A	278	ILE	0	0.045	0.008	23.113	0.041	0.041	0.000	0.000	0.000	0.000
205	A	279	GLY	0	0.015	-0.008	22.963	0.019	0.019	0.000	0.000	0.000	0.000
206	A	280	GLU	-1	-0.963	-0.983	20.368	0.588	0.588	0.000	0.000	0.000	0.000
207	A	281	VAL	0	-0.049	-0.019	18.604	0.073	0.073	0.000	0.000	0.000	0.000
208	A	282	VAL	0	-0.038	0.002	18.040	0.040	0.040	0.000	0.000	0.000	0.000
209	A	283	ASN	0	0.002	-0.013	14.990	0.076	0.076	0.000	0.000	0.000	0.000
210	A	284	GLU	-1	-0.820	-0.935	15.334	0.783	0.783	0.000	0.000	0.000	0.000
211	A	285	LYS	1	0.942	0.980	8.783	-2.528	-2.528	0.000	0.000	0.000	0.000
212	A	286	SER	0	0.000	-0.007	12.889	-0.076	-0.076	0.000	0.000	0.000	0.000
213	A	287	ILE	0	0.011	0.003	14.989	-0.102	-0.102	0.000	0.000	0.000	0.000
214	A	288	VAL	0	-0.008	-0.007	12.323	-0.096	-0.096	0.000	0.000	0.000	0.000
215	A	289	ASN	0	0.023	0.005	10.737	-0.086	-0.086	0.000	0.000	0.000	0.000
216	A	290	GLY	0	0.012	0.005	13.784	-0.096	-0.096	0.000	0.000	0.000	0.000
217	A	291	ILE	0	-0.031	-0.015	17.028	-0.069	-0.069	0.000	0.000	0.000	0.000
218	A	292	VAL	0	0.028	0.012	12.419	-0.062	-0.062	0.000	0.000	0.000	0.000
219	A	293	ALA	0	0.046	0.033	15.727	-0.076	-0.076	0.000	0.000	0.000	0.000
220	A	294	LEU	0	-0.063	0.004	17.308	-0.038	-0.038	0.000	0.000	0.000	0.000
221	A	295	LEU	0	-0.041	-0.024	17.656	-0.028	-0.028	0.000	0.000	0.000	0.000
222	A	296	ALA	0	0.059	0.029	16.553	-0.028	-0.028	0.000	0.000	0.000	0.000
223	A	297	THR	0	-0.088	-0.061	18.686	-0.023	-0.023	0.000	0.000	0.000	0.000
224	A	298	GLY	0	-0.005	0.009	21.828	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	299	GLY	0	-0.027	-0.014	23.568	0.004	0.004	0.000	0.000	0.000	0.000
226	A	300	SER	0	0.010	-0.001	25.335	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	301	THR	0	0.049	0.011	26.857	0.015	0.015	0.000	0.000	0.000	0.000
228	A	302	ASN	0	0.017	0.010	28.452	0.011	0.011	0.000	0.000	0.000	0.000
229	A	303	LEU	0	0.027	0.003	24.042	0.010	0.010	0.000	0.000	0.000	0.000
230	A	304	THR	0	-0.048	-0.022	24.386	0.020	0.020	0.000	0.000	0.000	0.000
231	A	305	MET	0	-0.011	0.004	25.758	0.015	0.015	0.000	0.000	0.000	0.000
232	A	306	HIS	0	0.059	0.025	27.292	0.020	0.020	0.000	0.000	0.000	0.000
233	A	307	ILE	0	0.004	0.012	20.792	0.014	0.014	0.000	0.000	0.000	0.000
234	A	308	VAL	0	-0.024	0.000	23.754	0.029	0.029	0.000	0.000	0.000	0.000
235	A	309	ALA	0	-0.004	-0.003	25.277	0.013	0.013	0.000	0.000	0.000	0.000
236	A	310	ALA	0	-0.027	-0.012	24.625	0.005	0.005	0.000	0.000	0.000	0.000
237	A	311	ALA	0	0.026	0.008	21.965	0.016	0.016	0.000	0.000	0.000	0.000
238	A	312	ARG	1	0.761	0.873	23.569	-0.268	-0.268	0.000	0.000	0.000	0.000
239	A	313	ALA	0	0.006	0.005	26.564	0.002	0.002	0.000	0.000	0.000	0.000
240	A	314	ALA	0	-0.014	0.006	23.386	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	315	GLY	0	0.061	0.028	23.918	0.039	0.039	0.000	0.000	0.000	0.000
242	A	316	ILE	0	-0.057	-0.003	19.510	0.026	0.026	0.000	0.000	0.000	0.000
243	A	317	ILE	0	-0.016	-0.017	22.610	-0.044	-0.044	0.000	0.000	0.000	0.000
244	A	318	VAL	0	0.019	0.008	19.905	0.029	0.029	0.000	0.000	0.000	0.000
245	A	319	ASN	0	0.006	-0.010	22.452	-0.022	-0.022	0.000	0.000	0.000	0.000
246	A	320	TRP	0	-0.012	-0.037	23.014	0.001	0.001	0.000	0.000	0.000	0.000
247	A	321	ASP	-1	-0.885	-0.943	22.363	0.136	0.136	0.000	0.000	0.000	0.000
248	A	322	ASP	-1	-0.739	-0.848	18.853	0.347	0.347	0.000	0.000	0.000	0.000
249	A	323	PHE	0	0.001	-0.008	18.695	-0.015	-0.015	0.000	0.000	0.000	0.000
250	A	324	SER	0	0.016	0.008	20.148	-0.039	-0.039	0.000	0.000	0.000	0.000
251	A	325	GLU	-1	-0.828	-0.907	17.576	0.138	0.138	0.000	0.000	0.000	0.000
252	A	326	LEU	0	0.015	0.012	13.892	-0.038	-0.038	0.000	0.000	0.000	0.000
253	A	327	SER	0	0.018	0.010	16.042	-0.066	-0.066	0.000	0.000	0.000	0.000
254	A	328	ASP	-1	-0.886	-0.920	17.940	-0.115	-0.115	0.000	0.000	0.000	0.000
255	A	329	ALA	0	-0.037	-0.017	12.474	-0.060	-0.060	0.000	0.000	0.000	0.000
256	A	330	VAL	0	-0.051	-0.013	13.375	-0.096	-0.096	0.000	0.000	0.000	0.000
257	A	331	PRO	0	0.004	0.011	13.845	0.032	0.032	0.000	0.000	0.000	0.000
258	A	332	LEU	0	-0.022	-0.009	16.817	0.042	0.042	0.000	0.000	0.000	0.000
259	A	333	LEU	0	-0.002	-0.035	15.444	-0.030	-0.030	0.000	0.000	0.000	0.000
260	A	334	ALA	0	-0.022	-0.006	19.774	0.003	0.003	0.000	0.000	0.000	0.000
261	A	335	ARG	1	0.902	0.963	23.109	0.120	0.120	0.000	0.000	0.000	0.000
262	A	336	VAL	0	0.035	0.018	25.908	0.004	0.004	0.000	0.000	0.000	0.000
263	A	337	TYR	0	0.003	-0.011	28.644	0.005	0.005	0.000	0.000	0.000	0.000
264	A	338	PRO	0	-0.040	-0.008	30.743	-0.003	-0.003	0.000	0.000	0.000	0.000
265	A	339	ASN	0	-0.087	-0.040	27.946	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	340	GLY	0	0.035	0.012	30.094	-0.011	-0.011	0.000	0.000	0.000	0.000
267	A	341	HIS	0	0.001	-0.018	32.646	0.009	0.009	0.000	0.000	0.000	0.000
268	A	342	ALA	0	0.028	0.044	30.309	0.006	0.006	0.000	0.000	0.000	0.000
269	A	343	ASP	-1	-0.834	-0.901	31.249	0.005	0.005	0.000	0.000	0.000	0.000
270	A	344	ILE	0	-0.008	-0.012	26.420	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	345	ASN	0	-0.025	-0.020	28.612	0.000	0.000	0.000	0.000	0.000	0.000
272	A	346	HIS	0	-0.009	0.002	29.568	0.005	0.005	0.000	0.000	0.000	0.000
273	A	347	PHE	0	-0.009	-0.010	21.543	-0.007	-0.007	0.000	0.000	0.000	0.000
274	A	348	HIS	0	-0.046	-0.038	25.014	-0.014	-0.014	0.000	0.000	0.000	0.000
275	A	349	ALA	0	0.014	0.012	25.788	-0.003	-0.003	0.000	0.000	0.000	0.000
276	A	350	ALA	0	-0.024	-0.002	25.363	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	351	GLY	0	0.017	-0.005	22.060	-0.025	-0.025	0.000	0.000	0.000	0.000
278	A	352	GLY	0	0.043	0.034	21.805	0.018	0.018	0.000	0.000	0.000	0.000
279	A	353	MET	0	-0.024	-0.015	18.603	-0.027	-0.027	0.000	0.000	0.000	0.000
280	A	354	ALA	0	0.037	0.035	17.763	0.006	0.006	0.000	0.000	0.000	0.000
281	A	355	PHE	0	-0.020	-0.005	16.560	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	356	LEU	0	0.007	-0.003	15.635	-0.034	-0.034	0.000	0.000	0.000	0.000
283	A	357	ILE	0	0.003	-0.009	12.947	-0.039	-0.039	0.000	0.000	0.000	0.000
284	A	358	LYS	1	0.904	0.947	11.984	0.286	0.286	0.000	0.000	0.000	0.000
285	A	359	GLU	-1	-0.854	-0.918	10.650	-0.557	-0.557	0.000	0.000	0.000	0.000
286	A	360	LEU	0	-0.012	-0.015	10.412	-0.163	-0.163	0.000	0.000	0.000	0.000
287	A	361	LEU	0	-0.017	-0.014	7.667	-0.159	-0.159	0.000	0.000	0.000	0.000
288	A	362	ASP	-1	-0.835	-0.895	6.189	-0.708	-0.708	0.000	0.000	0.000	0.000
289	A	363	ALA	0	-0.050	-0.017	6.088	-0.482	-0.482	0.000	0.000	0.000	0.000
290	A	364	GLY	0	0.019	0.026	4.849	-0.602	-0.602	0.000	0.000	0.000	0.000
291	A	365	LEU	0	-0.042	-0.044	5.660	0.647	0.647	0.000	0.000	0.000	0.000
292	A	366	LEU	0	-0.045	-0.014	8.099	0.236	0.236	0.000	0.000	0.000	0.000
293	A	367	HIS	0	-0.018	-0.028	6.726	0.365	0.365	0.000	0.000	0.000	0.000
294	A	368	GLU	-1	-0.878	-0.954	6.235	1.079	1.079	0.000	0.000	0.000	0.000
295	A	369	ASP	-1	-0.901	-0.943	7.390	2.773	2.773	0.000	0.000	0.000	0.000
296	A	370	VAL	0	0.000	0.001	9.006	-0.088	-0.088	0.000	0.000	0.000	0.000
297	A	371	ASN	0	-0.009	-0.029	12.430	-0.055	-0.055	0.000	0.000	0.000	0.000
298	A	372	THR	0	-0.005	0.006	15.308	-0.060	-0.060	0.000	0.000	0.000	0.000
299	A	373	VAL	0	0.040	0.015	17.957	-0.009	-0.009	0.000	0.000	0.000	0.000
300	A	374	ALA	0	-0.007	0.007	19.431	-0.036	-0.036	0.000	0.000	0.000	0.000
301	A	375	GLY	0	-0.060	-0.035	18.909	-0.019	-0.019	0.000	0.000	0.000	0.000
302	A	376	TYR	0	0.020	0.018	10.574	-0.034	-0.034	0.000	0.000	0.000	0.000
303	A	377	GLY	0	0.045	0.047	11.351	-0.044	-0.044	0.000	0.000	0.000	0.000
304	A	378	LEU	0	0.025	0.000	10.607	-0.148	-0.148	0.000	0.000	0.000	0.000
305	A	379	ARG	1	0.918	0.959	7.203	-0.371	-0.371	0.000	0.000	0.000	0.000
306	A	380	ARG	1	0.867	0.939	12.332	-0.636	-0.636	0.000	0.000	0.000	0.000
307	A	381	TYR	0	-0.053	-0.052	15.039	-0.036	-0.036	0.000	0.000	0.000	0.000
308	A	382	THR	0	-0.100	-0.049	13.102	-0.056	-0.056	0.000	0.000	0.000	0.000
309	A	383	GLN	0	-0.026	-0.016	16.361	-0.020	-0.020	0.000	0.000	0.000	0.000
310	A	384	GLU	-1	-0.939	-0.986	19.551	0.048	0.048	0.000	0.000	0.000	0.000
311	A	385	PRO	0	-0.072	-0.012	23.083	-0.001	-0.001	0.000	0.000	0.000	0.000
312	A	386	LYS	1	0.924	0.961	26.180	-0.055	-0.055	0.000	0.000	0.000	0.000
313	A	387	LEU	0	-0.020	-0.013	29.277	0.013	0.013	0.000	0.000	0.000	0.000
314	A	388	LEU	0	0.010	0.001	29.637	-0.009	-0.009	0.000	0.000	0.000	0.000
315	A	389	ASP	-1	-0.860	-0.921	33.773	0.049	0.049	0.000	0.000	0.000	0.000
316	A	390	GLY	0	-0.061	-0.026	36.782	0.003	0.003	0.000	0.000	0.000	0.000
317	A	391	GLU	-1	-0.980	-0.991	32.118	0.113	0.113	0.000	0.000	0.000	0.000
318	A	392	LEU	0	-0.066	-0.034	28.447	-0.002	-0.002	0.000	0.000	0.000	0.000
319	A	393	ARG	1	0.926	0.963	27.612	-0.092	-0.092	0.000	0.000	0.000	0.000
320	A	394	TRP	0	-0.009	-0.013	22.279	-0.002	-0.002	0.000	0.000	0.000	0.000
321	A	395	VAL	0	-0.035	-0.014	23.348	0.002	0.002	0.000	0.000	0.000	0.000
322	A	396	ASP	-1	-0.865	-0.938	18.703	0.114	0.114	0.000	0.000	0.000	0.000
323	A	397	GLY	0	0.005	0.018	19.101	-0.015	-0.015	0.000	0.000	0.000	0.000
324	A	398	PRO	0	-0.032	-0.008	19.373	-0.020	-0.020	0.000	0.000	0.000	0.000
325	A	399	THR	0	-0.004	-0.019	16.453	0.001	0.001	0.000	0.000	0.000	0.000
326	A	400	VAL	0	-0.030	-0.011	17.541	-0.052	-0.052	0.000	0.000	0.000	0.000
327	A	401	SER	0	-0.024	-0.024	20.257	0.037	0.037	0.000	0.000	0.000	0.000
328	A	402	LEU	0	-0.034	-0.030	22.328	-0.012	-0.012	0.000	0.000	0.000	0.000
329	A	403	ASP	-1	-0.793	-0.908	25.396	-0.090	-0.090	0.000	0.000	0.000	0.000
330	A	404	THR	0	0.002	0.006	23.110	0.011	0.011	0.000	0.000	0.000	0.000
331	A	405	GLU	-1	-0.966	-0.969	25.372	-0.115	-0.115	0.000	0.000	0.000	0.000
332	A	406	VAL	0	-0.068	-0.032	26.221	0.010	0.010	0.000	0.000	0.000	0.000
333	A	407	LEU	0	-0.039	-0.014	20.186	0.010	0.010	0.000	0.000	0.000	0.000
334	A	408	THR	0	-0.032	0.008	19.362	-0.012	-0.012	0.000	0.000	0.000	0.000
335	A	409	SER	0	0.048	0.025	16.011	0.012	0.012	0.000	0.000	0.000	0.000
336	A	410	VAL	0	0.007	-0.020	11.189	0.015	0.015	0.000	0.000	0.000	0.000
337	A	411	ALA	0	-0.041	-0.012	14.381	-0.028	-0.028	0.000	0.000	0.000	0.000
338	A	412	THR	0	-0.063	-0.038	15.316	0.003	0.003	0.000	0.000	0.000	0.000
339	A	413	PRO	0	0.014	0.038	17.298	0.048	0.048	0.000	0.000	0.000	0.000
340	A	414	PHE	0	-0.031	-0.014	19.463	0.008	0.008	0.000	0.000	0.000	0.000
341	A	415	GLN	0	-0.056	-0.051	21.128	0.016	0.016	0.000	0.000	0.000	0.000
342	A	416	ASN	0	0.012	0.020	17.140	0.039	0.039	0.000	0.000	0.000	0.000
343	A	417	ASN	0	-0.027	-0.014	17.211	0.007	0.007	0.000	0.000	0.000	0.000
344	A	418	GLY	0	0.084	0.040	19.088	0.009	0.009	0.000	0.000	0.000	0.000
345	A	419	GLY	0	-0.033	-0.013	20.778	0.024	0.024	0.000	0.000	0.000	0.000
346	A	420	LEU	0	-0.031	-0.029	22.908	0.013	0.013	0.000	0.000	0.000	0.000
347	A	421	LYS	1	0.827	0.903	21.968	0.030	0.030	0.000	0.000	0.000	0.000
348	A	422	LEU	0	-0.032	-0.016	25.599	0.009	0.009	0.000	0.000	0.000	0.000
349	A	423	LEU	0	-0.055	-0.014	27.319	-0.013	-0.013	0.000	0.000	0.000	0.000
350	A	424	LYS	1	0.956	0.960	27.462	-0.060	-0.060	0.000	0.000	0.000	0.000
351	A	425	GLY	0	0.066	0.036	32.351	-0.011	-0.011	0.000	0.000	0.000	0.000
352	A	426	ASN	0	0.013	0.005	35.839	0.008	0.008	0.000	0.000	0.000	0.000
353	A	427	LEU	0	0.001	-0.005	38.525	0.004	0.004	0.000	0.000	0.000	0.000
354	A	428	GLY	0	-0.014	0.016	36.405	0.004	0.004	0.000	0.000	0.000	0.000
355	A	429	ARG	1	0.767	0.842	26.983	-0.135	-0.135	0.000	0.000	0.000	0.000
356	A	430	ALA	0	0.024	0.005	31.989	0.002	0.002	0.000	0.000	0.000	0.000
357	A	431	VAL	0	0.003	0.010	27.582	0.002	0.002	0.000	0.000	0.000	0.000
358	A	432	ILE	0	0.019	0.016	28.826	-0.006	-0.006	0.000	0.000	0.000	0.000
359	A	433	LYS	1	0.885	0.947	25.164	0.010	0.010	0.000	0.000	0.000	0.000
360	A	434	VAL	0	0.018	-0.004	26.525	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	435	SER	0	0.025	0.008	24.848	-0.004	-0.004	0.000	0.000	0.000	0.000
362	A	436	ALA	0	-0.001	0.021	27.315	-0.014	-0.014	0.000	0.000	0.000	0.000
363	A	437	VAL	0	-0.026	0.008	30.415	0.003	0.003	0.000	0.000	0.000	0.000
364	A	438	GLN	0	0.025	0.006	30.970	-0.005	-0.005	0.000	0.000	0.000	0.000
365	A	439	PRO	0	0.051	0.007	29.830	0.009	0.009	0.000	0.000	0.000	0.000
366	A	440	GLN	0	-0.014	-0.007	32.204	0.001	0.001	0.000	0.000	0.000	0.000
367	A	441	HIS	0	0.013	0.003	35.169	0.007	0.007	0.000	0.000	0.000	0.000
368	A	442	ARG	1	0.893	0.951	26.557	0.106	0.106	0.000	0.000	0.000	0.000
369	A	443	VAL	0	0.018	0.026	33.711	0.005	0.005	0.000	0.000	0.000	0.000
370	A	444	VAL	0	-0.077	-0.042	36.211	-0.004	-0.004	0.000	0.000	0.000	0.000
371	A	445	GLU	-1	-0.866	-0.929	39.625	-0.015	-0.015	0.000	0.000	0.000	0.000
372	A	446	ALA	0	-0.009	0.005	42.250	-0.003	-0.003	0.000	0.000	0.000	0.000
373	A	447	PRO	0	0.003	0.006	45.356	0.003	0.003	0.000	0.000	0.000	0.000
374	A	448	ALA	0	-0.009	0.006	46.670	-0.001	-0.001	0.000	0.000	0.000	0.000
375	A	449	VAL	0	0.008	-0.001	47.203	-0.001	-0.001	0.000	0.000	0.000	0.000
376	A	450	VAL	0	-0.008	0.011	47.644	0.002	0.002	0.000	0.000	0.000	0.000
377	A	451	ILE	0	-0.056	-0.027	47.401	-0.001	-0.001	0.000	0.000	0.000	0.000
378	A	452	ASP	-1	-0.868	-0.948	47.731	0.034	0.034	0.000	0.000	0.000	0.000
379	A	453	ASP	-1	-0.801	-0.900	48.379	0.035	0.035	0.000	0.000	0.000	0.000
380	A	454	GLN	0	0.090	0.037	44.661	-0.006	-0.006	0.000	0.000	0.000	0.000
381	A	455	ASN	0	-0.069	-0.033	47.439	-0.006	-0.006	0.000	0.000	0.000	0.000
382	A	456	LYS	1	0.904	0.962	50.782	-0.029	-0.029	0.000	0.000	0.000	0.000
383	A	457	LEU	0	0.022	0.025	46.293	-0.002	-0.002	0.000	0.000	0.000	0.000
384	A	458	ASP	-1	-0.843	-0.926	50.545	0.003	0.003	0.000	0.000	0.000	0.000
385	A	459	ALA	0	0.001	-0.005	52.588	-0.002	-0.002	0.000	0.000	0.000	0.000
386	A	460	LEU	0	0.030	0.018	51.282	-0.002	-0.002	0.000	0.000	0.000	0.000
387	A	461	PHE	0	-0.010	-0.013	49.322	-0.002	-0.002	0.000	0.000	0.000	0.000
388	A	462	LYS	1	0.882	0.935	52.916	-0.006	-0.006	0.000	0.000	0.000	0.000
389	A	463	SER	0	-0.088	-0.025	56.278	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	464	GLY	0	0.069	0.035	55.240	0.000	0.000	0.000	0.000	0.000	0.000
391	A	465	ALA	0	-0.021	-0.001	54.461	-0.001	-0.001	0.000	0.000	0.000	0.000
392	A	466	LEU	0	-0.020	-0.032	48.586	0.001	0.001	0.000	0.000	0.000	0.000
393	A	467	ASP	-1	-0.942	-0.937	49.784	-0.015	-0.015	0.000	0.000	0.000	0.000
394	A	468	ARG	1	0.869	0.911	50.134	0.004	0.004	0.000	0.000	0.000	0.000
395	A	469	ASP	-1	-0.818	-0.905	46.117	-0.027	-0.027	0.000	0.000	0.000	0.000
396	A	470	CYS	0	-0.097	-0.056	45.694	0.003	0.003	0.000	0.000	0.000	0.000
397	A	471	VAL	0	0.008	0.007	41.545	-0.002	-0.002	0.000	0.000	0.000	0.000
398	A	472	VAL	0	0.001	-0.003	43.764	0.003	0.003	0.000	0.000	0.000	0.000
399	A	473	VAL	0	0.000	-0.014	43.136	0.002	0.002	0.000	0.000	0.000	0.000
400	A	474	VAL	0	-0.010	-0.008	43.032	0.000	0.000	0.000	0.000	0.000	0.000
401	A	475	LYS	1	0.954	0.987	43.043	-0.030	-0.030	0.000	0.000	0.000	0.000
402	A	476	GLY	0	0.004	-0.005	44.603	-0.002	-0.002	0.000	0.000	0.000	0.000
403	A	477	GLN	0	-0.064	-0.035	41.806	0.001	0.001	0.000	0.000	0.000	0.000
404	A	478	GLY	0	0.072	0.046	39.412	0.002	0.002	0.000	0.000	0.000	0.000
405	A	479	PRO	0	-0.036	-0.042	36.782	-0.002	-0.002	0.000	0.000	0.000	0.000
406	A	480	LYS	1	0.867	0.939	39.512	-0.105	-0.105	0.000	0.000	0.000	0.000
407	A	481	ALA	0	-0.047	-0.002	42.642	-0.003	-0.003	0.000	0.000	0.000	0.000
408	A	482	ASN	0	0.032	0.000	43.538	0.002	0.002	0.000	0.000	0.000	0.000
409	A	483	GLY	0	0.035	0.026	41.442	-0.001	-0.001	0.000	0.000	0.000	0.000
410	A	484	MET	0	-0.059	-0.002	34.552	0.004	0.004	0.000	0.000	0.000	0.000
411	A	485	PRO	0	0.012	0.014	38.820	0.003	0.003	0.000	0.000	0.000	0.000
412	A	486	GLU	-1	-0.889	-0.964	35.633	0.057	0.057	0.000	0.000	0.000	0.000
413	A	487	LEU	0	-0.059	-0.026	39.178	-0.004	-0.004	0.000	0.000	0.000	0.000
414	A	488	HIS	0	0.013	-0.008	38.285	-0.008	-0.008	0.000	0.000	0.000	0.000
415	A	489	LYS	1	0.825	0.891	42.025	-0.025	-0.025	0.000	0.000	0.000	0.000
416	A	490	LEU	0	0.039	0.022	41.464	-0.003	-0.003	0.000	0.000	0.000	0.000
417	A	491	THR	0	0.016	-0.002	37.899	-0.003	-0.003	0.000	0.000	0.000	0.000
418	A	492	PRO	0	0.012	0.015	41.130	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	493	LEU	0	0.033	0.018	43.586	-0.004	-0.004	0.000	0.000	0.000	0.000
420	A	494	LEU	0	0.087	0.051	42.279	-0.003	-0.003	0.000	0.000	0.000	0.000
421	A	495	GLY	0	-0.009	-0.002	41.393	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	496	SER	0	-0.048	-0.036	42.193	-0.004	-0.004	0.000	0.000	0.000	0.000
423	A	497	LEU	0	0.022	0.000	45.635	-0.002	-0.002	0.000	0.000	0.000	0.000
424	A	498	GLN	0	0.020	0.001	37.589	0.001	0.001	0.000	0.000	0.000	0.000
425	A	499	ASP	-1	-0.871	-0.926	42.150	-0.042	-0.042	0.000	0.000	0.000	0.000
426	A	500	LYS	1	0.876	0.938	44.258	0.017	0.017	0.000	0.000	0.000	0.000
427	A	501	GLY	0	-0.013	0.002	45.058	-0.001	-0.001	0.000	0.000	0.000	0.000
428	A	502	PHE	0	-0.032	0.010	45.805	-0.001	-0.001	0.000	0.000	0.000	0.000
429	A	503	LYS	1	0.888	0.943	39.512	0.039	0.039	0.000	0.000	0.000	0.000
430	A	504	VAL	0	0.010	0.001	41.768	0.004	0.004	0.000	0.000	0.000	0.000
431	A	505	ALA	0	0.002	-0.005	38.712	-0.003	-0.003	0.000	0.000	0.000	0.000
432	A	506	LEU	0	-0.031	-0.007	38.719	0.003	0.003	0.000	0.000	0.000	0.000
433	A	507	MET	0	0.024	0.031	38.323	0.002	0.002	0.000	0.000	0.000	0.000
434	A	508	THR	0	-0.036	-0.028	38.189	0.001	0.001	0.000	0.000	0.000	0.000
435	A	509	ASP	-1	-0.741	-0.879	37.904	0.056	0.056	0.000	0.000	0.000	0.000
436	A	510	GLY	0	0.031	0.034	38.182	0.008	0.008	0.000	0.000	0.000	0.000
437	A	511	ARG	1	0.823	0.894	34.043	-0.078	-0.078	0.000	0.000	0.000	0.000
438	A	512	MET	0	0.061	0.034	35.838	-0.001	-0.001	0.000	0.000	0.000	0.000
439	A	513	SER	0	0.018	-0.009	36.062	0.006	0.006	0.000	0.000	0.000	0.000
440	A	514	GLY	0	0.011	0.028	32.277	0.005	0.005	0.000	0.000	0.000	0.000
441	A	515	ALA	0	0.007	0.002	30.687	0.000	0.000	0.000	0.000	0.000	0.000
442	A	516	SER	0	-0.001	-0.005	29.167	0.002	0.002	0.000	0.000	0.000	0.000
443	A	517	GLY	0	0.018	0.016	31.601	-0.004	-0.004	0.000	0.000	0.000	0.000
444	A	518	LYS	1	0.871	0.914	33.325	0.034	0.034	0.000	0.000	0.000	0.000
445	A	519	VAL	0	-0.041	-0.002	35.431	-0.005	-0.005	0.000	0.000	0.000	0.000
446	A	520	PRO	0	-0.015	0.015	34.445	0.005	0.005	0.000	0.000	0.000	0.000
447	A	521	ALA	0	0.037	-0.004	34.350	0.004	0.004	0.000	0.000	0.000	0.000
448	A	522	ALA	0	0.002	0.010	33.807	0.002	0.002	0.000	0.000	0.000	0.000
449	A	523	ILE	0	-0.017	-0.015	31.371	0.003	0.003	0.000	0.000	0.000	0.000
450	A	524	HIS	1	0.866	0.920	30.801	-0.076	-0.076	0.000	0.000	0.000	0.000
451	A	525	LEU	0	0.015	0.030	34.514	0.009	0.009	0.000	0.000	0.000	0.000
452	A	526	THR	0	-0.042	-0.018	34.588	0.006	0.006	0.000	0.000	0.000	0.000
453	A	527	PRO	0	0.055	-0.008	36.381	0.000	0.000	0.000	0.000	0.000	0.000
454	A	528	GLU	-1	-0.766	-0.891	38.986	0.073	0.073	0.000	0.000	0.000	0.000
455	A	529	ALA	0	-0.006	-0.014	40.901	0.000	0.000	0.000	0.000	0.000	0.000
456	A	530	ILE	0	-0.020	-0.020	44.555	-0.001	-0.001	0.000	0.000	0.000	0.000
457	A	531	ASP	-1	-0.838	-0.906	41.053	0.094	0.094	0.000	0.000	0.000	0.000
458	A	532	GLY	0	-0.044	-0.012	43.743	0.002	0.002	0.000	0.000	0.000	0.000
459	A	533	GLY	0	-0.021	0.006	41.965	-0.001	-0.001	0.000	0.000	0.000	0.000
460	A	534	LEU	0	0.019	0.005	42.225	-0.004	-0.004	0.000	0.000	0.000	0.000
461	A	535	ILE	0	0.026	0.009	41.508	-0.005	-0.005	0.000	0.000	0.000	0.000
462	A	536	ALA	0	-0.060	-0.035	43.834	-0.004	-0.004	0.000	0.000	0.000	0.000
463	A	537	LYS	1	0.859	0.922	46.898	-0.043	-0.043	0.000	0.000	0.000	0.000
464	A	538	VAL	0	-0.022	0.012	44.612	-0.003	-0.003	0.000	0.000	0.000	0.000
465	A	539	GLN	0	-0.025	-0.018	47.961	0.003	0.003	0.000	0.000	0.000	0.000
466	A	540	ASP	-1	-0.871	-0.950	50.222	0.012	0.012	0.000	0.000	0.000	0.000
467	A	541	GLY	0	-0.050	-0.020	50.875	0.000	0.000	0.000	0.000	0.000	0.000
468	A	542	ASP	-1	-0.748	-0.841	47.865	0.013	0.013	0.000	0.000	0.000	0.000
469	A	543	LEU	0	0.022	0.013	45.557	-0.001	-0.001	0.000	0.000	0.000	0.000
470	A	544	ILE	0	0.013	0.007	40.803	0.004	0.004	0.000	0.000	0.000	0.000
471	A	545	ARG	1	0.865	0.938	37.910	0.008	0.008	0.000	0.000	0.000	0.000
472	A	546	VAL	0	-0.020	-0.013	35.136	0.006	0.006	0.000	0.000	0.000	0.000
473	A	547	ASP	-1	-0.799	-0.918	33.093	-0.049	-0.049	0.000	0.000	0.000	0.000
474	A	548	ALA	0	-0.009	-0.024	30.197	0.006	0.006	0.000	0.000	0.000	0.000
475	A	549	LEU	0	-0.067	-0.027	28.540	-0.008	-0.008	0.000	0.000	0.000	0.000
476	A	550	THR	0	-0.032	-0.020	28.440	-0.002	-0.002	0.000	0.000	0.000	0.000
477	A	551	GLY	0	0.001	0.012	29.015	0.008	0.008	0.000	0.000	0.000	0.000
478	A	552	GLU	-1	-0.860	-0.914	29.902	0.010	0.010	0.000	0.000	0.000	0.000
479	A	553	LEU	0	-0.018	-0.023	33.489	-0.005	-0.005	0.000	0.000	0.000	0.000
480	A	554	SER	0	-0.037	-0.035	36.068	0.009	0.009	0.000	0.000	0.000	0.000
481	A	555	LEU	0	-0.022	-0.008	39.369	-0.004	-0.004	0.000	0.000	0.000	0.000
482	A	556	LEU	0	-0.038	-0.023	41.766	0.002	0.002	0.000	0.000	0.000	0.000
483	A	557	VAL	0	0.013	0.010	44.957	-0.002	-0.002	0.000	0.000	0.000	0.000
484	A	558	SER	0	0.010	0.002	46.363	0.002	0.002	0.000	0.000	0.000	0.000
485	A	559	ASP	-1	-0.844	-0.936	44.951	0.038	0.038	0.000	0.000	0.000	0.000
486	A	560	THR	0	-0.049	-0.038	47.798	0.001	0.001	0.000	0.000	0.000	0.000
487	A	561	GLU	-1	-0.850	-0.913	51.284	0.015	0.015	0.000	0.000	0.000	0.000
488	A	562	LEU	0	0.023	0.016	45.975	0.001	0.001	0.000	0.000	0.000	0.000
489	A	563	ALA	0	-0.047	-0.020	50.306	0.003	0.003	0.000	0.000	0.000	0.000
490	A	564	THR	0	-0.088	-0.041	52.246	0.000	0.000	0.000	0.000	0.000	0.000
491	A	565	ARG	1	0.760	0.863	50.027	-0.020	-0.020	0.000	0.000	0.000	0.000
492	A	566	THR	0	-0.013	-0.007	53.235	0.003	0.003	0.000	0.000	0.000	0.000
493	A	567	ALA	0	-0.018	-0.007	50.103	-0.002	-0.002	0.000	0.000	0.000	0.000
494	A	568	THR	0	0.013	-0.002	52.016	0.001	0.001	0.000	0.000	0.000	0.000
495	A	569	GLU	-1	-0.943	-0.968	52.343	0.043	0.043	0.000	0.000	0.000	0.000
496	A	570	ILE	0	-0.020	-0.012	48.244	-0.002	-0.002	0.000	0.000	0.000	0.000
497	A	571	ASP	-1	-0.859	-0.929	52.277	0.042	0.042	0.000	0.000	0.000	0.000
498	A	572	LEU	0	0.025	0.000	48.069	0.000	0.000	0.000	0.000	0.000	0.000
499	A	573	ARG	1	0.913	0.957	51.932	-0.036	-0.036	0.000	0.000	0.000	0.000
500	A	574	HIS	0	0.005	-0.007	53.991	0.002	0.002	0.000	0.000	0.000	0.000
501	A	575	SER	0	-0.012	-0.003	48.347	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	576	ARG	1	0.767	0.866	47.373	-0.060	-0.060	0.000	0.000	0.000	0.000
503	A	577	TYR	0	0.006	0.007	51.476	0.002	0.002	0.000	0.000	0.000	0.000
504	A	578	GLY	0	0.024	0.029	53.217	-0.002	-0.002	0.000	0.000	0.000	0.000
505	A	579	MET	0	-0.025	-0.027	49.948	0.001	0.001	0.000	0.000	0.000	0.000
506	A	580	GLY	0	0.084	0.051	49.496	0.003	0.003	0.000	0.000	0.000	0.000
507	A	581	ARG	1	0.787	0.875	47.551	-0.050	-0.050	0.000	0.000	0.000	0.000
508	A	582	GLU	-1	-0.792	-0.909	49.253	0.063	0.063	0.000	0.000	0.000	0.000
509	A	583	LEU	0	-0.045	-0.012	48.699	0.002	0.002	0.000	0.000	0.000	0.000
510	A	584	PHE	0	0.028	0.017	43.133	0.004	0.004	0.000	0.000	0.000	0.000
511	A	585	GLY	0	-0.042	-0.018	45.501	0.003	0.003	0.000	0.000	0.000	0.000
512	A	586	VAL	0	0.058	0.021	45.375	0.001	0.001	0.000	0.000	0.000	0.000
513	A	587	LEU	0	0.047	0.025	40.914	0.003	0.003	0.000	0.000	0.000	0.000
514	A	588	ARG	1	0.899	0.955	41.642	-0.072	-0.072	0.000	0.000	0.000	0.000
515	A	589	SER	0	-0.007	-0.012	42.378	-0.001	-0.001	0.000	0.000	0.000	0.000
516	A	590	ASN	0	-0.065	-0.041	40.971	0.002	0.002	0.000	0.000	0.000	0.000
517	A	591	LEU	0	-0.024	0.016	37.612	0.007	0.007	0.000	0.000	0.000	0.000
518	A	592	SER	0	-0.015	-0.009	33.249	-0.006	-0.006	0.000	0.000	0.000	0.000
519	A	593	SER	0	0.029	0.034	32.994	-0.003	-0.003	0.000	0.000	0.000	0.000
520	A	594	PRO	0	0.078	0.016	32.385	0.012	0.012	0.000	0.000	0.000	0.000
521	A	595	GLU	-1	-0.762	-0.836	27.652	0.160	0.160	0.000	0.000	0.000	0.000
522	A	596	THR	0	-0.015	-0.025	28.092	0.016	0.016	0.000	0.000	0.000	0.000
523	A	597	GLY	0	0.032	0.010	29.593	0.010	0.010	0.000	0.000	0.000	0.000
524	A	598	ALA	0	-0.039	-0.016	30.190	-0.005	-0.005	0.000	0.000	0.000	0.000
525	A	599	ARG	1	0.834	0.915	30.222	-0.211	-0.211	0.000	0.000	0.000	0.000
526	A	600	SER	0	-0.040	-0.032	34.354	-0.009	-0.009	0.000	0.000	0.000	0.000
527	A	601	THR	0	-0.032	-0.011	34.148	0.003	0.003	0.000	0.000	0.000	0.000
528	A	602	SER	0	0.021	0.010	34.642	-0.003	-0.003	0.000	0.000	0.000	0.000
529	A	603	ALA	0	-0.021	-0.002	29.897	0.001	0.001	0.000	0.000	0.000	0.000
530	A	604	ILE	0	0.056	0.014	30.590	-0.008	-0.008	0.000	0.000	0.000	0.000
531	A	605	ASP	-1	-0.742	-0.868	28.647	0.293	0.293	0.000	0.000	0.000	0.000
532	A	606	GLU	-1	-0.892	-0.934	31.315	0.213	0.213	0.000	0.000	0.000	0.000
533	A	607	LEU	0	-0.059	-0.035	33.818	-0.016	-0.016	0.000	0.000	0.000	0.000
534	A	608	TYR	0	-0.104	-0.046	32.638	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:0:HIS)