FMO DATABASE

FMODB ID: 2235R

Calculation Name: 4JKQ-A-Xray372

Preferred Name: Ryanodine receptor 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 4JKQ

Chain ID: A

ChEMBL ID: CHEMBL4403

UniProt ID: Q92736

Base Structure: X-ray

Registration Date: 2023-06-19

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	499
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9761988.023257
FMO2-HF: Nuclear repulsion	9564634.825343
FMO2-HF: Total energy	-197353.197914
FMO2-MP2: Total energy	-197926.926012

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:10:GLU)

Summations of interaction energy for fragment #1(A:10:GLU)

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.
-5.451	-4.011	-0.007	-0.724	-0.71	0.004

Interaction energy analysis for fragmet #1(A:10:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.937 / q_NPA : -0.978

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	12	GLN	0	0.045	0.018	3.857	-5.806	-4.366	-0.007	-0.724	-0.710	0.004
4	A	13	PHE	0	-0.025	-0.021	6.606	-0.840	-0.840	0.000	0.000	0.000	0.000
5	A	14	LEU	0	0.047	0.034	10.057	-0.190	-0.190	0.000	0.000	0.000	0.000
6	A	15	ARG	1	0.864	0.928	9.557	-21.440	-21.440	0.000	0.000	0.000	0.000
7	A	16	THR	0	0.002	-0.015	15.984	-0.128	-0.128	0.000	0.000	0.000	0.000
8	A	17	ASP	-1	-0.830	-0.905	18.601	13.400	13.400	0.000	0.000	0.000	0.000
9	A	18	ASP	-1	-0.795	-0.881	14.503	18.499	18.499	0.000	0.000	0.000	0.000
10	A	19	GLU	-1	-0.836	-0.854	17.723	13.152	13.152	0.000	0.000	0.000	0.000
11	A	20	VAL	0	-0.037	-0.035	16.108	1.340	1.340	0.000	0.000	0.000	0.000
12	A	21	VAL	0	0.023	0.016	18.070	-0.944	-0.944	0.000	0.000	0.000	0.000
13	A	22	LEU	0	0.035	0.016	18.518	1.013	1.013	0.000	0.000	0.000	0.000
14	A	23	GLN	0	-0.013	-0.013	17.011	-0.868	-0.868	0.000	0.000	0.000	0.000
15	A	24	CYS	0	0.025	0.042	19.756	0.333	0.333	0.000	0.000	0.000	0.000
16	A	25	THR	0	-0.034	-0.042	20.167	0.636	0.636	0.000	0.000	0.000	0.000
17	A	26	ALA	0	0.029	0.014	22.872	-0.380	-0.380	0.000	0.000	0.000	0.000
18	A	27	THR	0	-0.009	0.008	26.463	0.179	0.179	0.000	0.000	0.000	0.000
19	A	28	ILE	0	0.002	-0.012	28.481	-0.408	-0.408	0.000	0.000	0.000	0.000
20	A	29	HIS	0	-0.024	-0.025	30.856	0.108	0.108	0.000	0.000	0.000	0.000
21	A	30	LYS	1	0.940	0.974	31.675	-9.420	-9.420	0.000	0.000	0.000	0.000
22	A	31	GLU	-1	-0.898	-0.934	27.398	11.242	11.242	0.000	0.000	0.000	0.000
23	A	32	GLN	0	0.015	0.001	23.092	-0.090	-0.090	0.000	0.000	0.000	0.000
24	A	33	GLN	0	0.005	0.021	23.355	0.360	0.360	0.000	0.000	0.000	0.000
25	A	34	LYS	1	0.910	0.962	16.537	-18.000	-18.000	0.000	0.000	0.000	0.000
26	A	35	LEU	0	0.025	0.004	21.503	-0.193	-0.193	0.000	0.000	0.000	0.000
27	A	36	CYS	0	-0.054	-0.017	21.836	0.654	0.654	0.000	0.000	0.000	0.000
28	A	37	LEU	0	0.049	0.021	23.501	-0.547	-0.547	0.000	0.000	0.000	0.000
29	A	38	ALA	0	-0.026	-0.018	25.475	0.319	0.319	0.000	0.000	0.000	0.000
30	A	39	ALA	0	0.045	0.013	28.210	-0.289	-0.289	0.000	0.000	0.000	0.000
31	A	40	GLU	-1	-0.749	-0.842	31.011	9.549	9.549	0.000	0.000	0.000	0.000
32	A	41	GLY	0	0.001	0.006	33.763	-0.099	-0.099	0.000	0.000	0.000	0.000
33	A	42	PHE	0	0.013	-0.012	35.184	-0.189	-0.189	0.000	0.000	0.000	0.000
34	A	43	GLY	0	0.027	0.008	38.377	0.149	0.149	0.000	0.000	0.000	0.000
35	A	44	ASN	0	-0.064	-0.060	36.728	-0.299	-0.299	0.000	0.000	0.000	0.000
36	A	45	ARG	1	0.848	0.918	36.418	-7.917	-7.917	0.000	0.000	0.000	0.000
37	A	46	LEU	0	0.005	0.018	35.217	0.243	0.243	0.000	0.000	0.000	0.000
38	A	47	CYS	0	-0.041	-0.009	30.418	0.110	0.110	0.000	0.000	0.000	0.000
39	A	48	PHE	0	-0.039	-0.017	31.312	-0.217	-0.217	0.000	0.000	0.000	0.000
40	A	49	LEU	0	-0.012	-0.007	26.779	0.408	0.408	0.000	0.000	0.000	0.000
41	A	50	GLU	-1	-0.729	-0.846	25.921	11.083	11.083	0.000	0.000	0.000	0.000
42	A	51	SER	0	-0.052	-0.033	24.936	0.778	0.778	0.000	0.000	0.000	0.000
43	A	52	THR	0	0.030	-0.013	19.789	-0.113	-0.113	0.000	0.000	0.000	0.000
44	A	53	SER	0	0.003	0.009	20.647	0.390	0.390	0.000	0.000	0.000	0.000
45	A	54	ASN	0	0.017	0.009	21.657	0.182	0.182	0.000	0.000	0.000	0.000
46	A	55	SER	0	0.037	0.026	20.853	-0.265	-0.265	0.000	0.000	0.000	0.000
47	A	56	LYS	1	0.939	0.973	22.426	-13.807	-13.807	0.000	0.000	0.000	0.000
48	A	57	ASN	0	-0.041	-0.029	24.076	-0.253	-0.253	0.000	0.000	0.000	0.000
49	A	58	VAL	0	0.001	0.009	26.944	-0.364	-0.364	0.000	0.000	0.000	0.000
50	A	59	PRO	0	-0.019	0.014	25.500	0.502	0.502	0.000	0.000	0.000	0.000
51	A	60	PRO	0	0.012	0.008	22.576	-0.415	-0.415	0.000	0.000	0.000	0.000
52	A	61	ASP	-1	-0.767	-0.864	25.700	10.994	10.994	0.000	0.000	0.000	0.000
53	A	62	LEU	0	0.023	-0.017	20.511	-0.062	-0.062	0.000	0.000	0.000	0.000
54	A	63	SER	0	-0.079	-0.048	24.557	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	64	ILE	0	-0.002	0.001	26.998	-0.077	-0.077	0.000	0.000	0.000	0.000
56	A	65	CYS	0	-0.039	-0.008	23.618	-0.123	-0.123	0.000	0.000	0.000	0.000
57	A	66	THR	0	-0.046	-0.012	21.141	0.662	0.662	0.000	0.000	0.000	0.000
58	A	67	PHE	0	0.021	0.004	22.296	-0.747	-0.747	0.000	0.000	0.000	0.000
59	A	68	VAL	0	0.018	0.020	21.666	0.743	0.743	0.000	0.000	0.000	0.000
60	A	69	LEU	0	-0.003	0.003	17.798	-0.478	-0.478	0.000	0.000	0.000	0.000
61	A	70	GLU	-1	-0.786	-0.855	21.658	10.720	10.720	0.000	0.000	0.000	0.000
62	A	71	GLN	0	0.041	0.001	24.391	0.065	0.065	0.000	0.000	0.000	0.000
63	A	72	SER	0	0.022	-0.002	21.198	0.394	0.394	0.000	0.000	0.000	0.000
64	A	73	LEU	0	0.001	0.031	23.273	0.014	0.014	0.000	0.000	0.000	0.000
65	A	74	SER	0	-0.028	-0.038	24.536	0.454	0.454	0.000	0.000	0.000	0.000
66	A	75	VAL	0	0.057	0.017	26.859	-0.299	-0.299	0.000	0.000	0.000	0.000
67	A	76	ARG	1	0.942	0.978	26.585	-10.723	-10.723	0.000	0.000	0.000	0.000
68	A	77	ALA	0	-0.034	-0.004	29.881	-0.202	-0.202	0.000	0.000	0.000	0.000
69	A	78	LEU	0	0.048	0.034	31.916	-0.032	-0.032	0.000	0.000	0.000	0.000
70	A	107	GLY	0	0.053	0.015	22.741	-0.158	-0.158	0.000	0.000	0.000	0.000
71	A	108	GLY	0	-0.060	-0.044	23.433	0.134	0.134	0.000	0.000	0.000	0.000
72	A	109	GLY	0	-0.034	-0.014	21.711	-0.060	-0.060	0.000	0.000	0.000	0.000
73	A	110	HIS	0	-0.029	-0.021	16.865	0.447	0.447	0.000	0.000	0.000	0.000
74	A	111	ARG	1	0.857	0.938	16.885	-11.743	-11.743	0.000	0.000	0.000	0.000
75	A	112	THR	0	-0.051	-0.045	13.229	0.420	0.420	0.000	0.000	0.000	0.000
76	A	113	LEU	0	0.036	0.029	15.874	-0.725	-0.725	0.000	0.000	0.000	0.000
77	A	114	LEU	0	-0.052	-0.028	16.122	1.128	1.128	0.000	0.000	0.000	0.000
78	A	115	TYR	0	-0.006	-0.033	14.299	-0.876	-0.876	0.000	0.000	0.000	0.000
79	A	116	GLY	0	0.049	0.025	19.640	-0.224	-0.224	0.000	0.000	0.000	0.000
80	A	117	HIS	0	-0.071	-0.016	20.386	-0.330	-0.330	0.000	0.000	0.000	0.000
81	A	118	ALA	0	0.040	0.026	23.416	0.134	0.134	0.000	0.000	0.000	0.000
82	A	119	ILE	0	-0.033	-0.023	21.074	0.020	0.020	0.000	0.000	0.000	0.000
83	A	120	LEU	0	0.022	0.023	24.509	-0.334	-0.334	0.000	0.000	0.000	0.000
84	A	121	LEU	0	-0.012	-0.011	21.812	0.491	0.491	0.000	0.000	0.000	0.000
85	A	122	ARG	1	0.854	0.924	25.634	-11.556	-11.556	0.000	0.000	0.000	0.000
86	A	123	HIS	0	-0.005	0.011	26.186	0.231	0.231	0.000	0.000	0.000	0.000
87	A	124	SER	0	-0.022	-0.049	23.929	-0.204	-0.204	0.000	0.000	0.000	0.000
88	A	125	TYR	0	-0.041	-0.005	27.019	-0.352	-0.352	0.000	0.000	0.000	0.000
89	A	126	SER	0	-0.014	-0.025	30.012	-0.513	-0.513	0.000	0.000	0.000	0.000
90	A	127	GLY	0	0.027	0.018	31.100	0.261	0.261	0.000	0.000	0.000	0.000
91	A	128	MET	0	-0.057	-0.017	31.906	-0.276	-0.276	0.000	0.000	0.000	0.000
92	A	129	TYR	0	-0.011	-0.039	29.393	0.370	0.370	0.000	0.000	0.000	0.000
93	A	130	LEU	0	0.008	0.011	26.418	-0.261	-0.261	0.000	0.000	0.000	0.000
94	A	131	CYS	0	-0.043	0.006	29.958	0.077	0.077	0.000	0.000	0.000	0.000
95	A	132	CYS	0	-0.049	-0.025	32.839	-0.017	-0.017	0.000	0.000	0.000	0.000
96	A	133	LEU	0	-0.008	0.004	34.252	-0.165	-0.165	0.000	0.000	0.000	0.000
97	A	134	SER	0	0.004	-0.008	37.915	-0.023	-0.023	0.000	0.000	0.000	0.000
98	A	135	THR	0	-0.073	-0.056	40.505	-0.224	-0.224	0.000	0.000	0.000	0.000
99	A	136	SER	0	0.040	-0.004	40.267	0.159	0.159	0.000	0.000	0.000	0.000
100	A	137	ARG	1	0.735	0.834	40.682	-7.492	-7.492	0.000	0.000	0.000	0.000
101	A	138	SER	0	0.025	0.002	37.698	0.042	0.042	0.000	0.000	0.000	0.000
102	A	139	SER	0	-0.003	-0.026	40.672	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	140	THR	0	-0.024	-0.004	38.741	-0.194	-0.194	0.000	0.000	0.000	0.000
104	A	141	ASP	-1	-0.751	-0.842	37.545	8.379	8.379	0.000	0.000	0.000	0.000
105	A	142	LYS	1	0.847	0.903	40.437	-7.483	-7.483	0.000	0.000	0.000	0.000
106	A	143	LEU	0	-0.048	-0.020	39.812	-0.204	-0.204	0.000	0.000	0.000	0.000
107	A	144	ALA	0	-0.006	0.007	36.248	0.088	0.088	0.000	0.000	0.000	0.000
108	A	145	PHE	0	-0.027	0.010	36.506	-0.302	-0.302	0.000	0.000	0.000	0.000
109	A	146	ASP	-1	-0.779	-0.862	35.850	8.336	8.336	0.000	0.000	0.000	0.000
110	A	147	VAL	0	0.014	-0.005	30.392	0.088	0.088	0.000	0.000	0.000	0.000
111	A	148	GLY	0	0.026	-0.002	33.545	-0.068	-0.068	0.000	0.000	0.000	0.000
112	A	149	LEU	0	-0.075	-0.013	30.246	0.188	0.188	0.000	0.000	0.000	0.000
113	A	150	GLN	0	-0.006	-0.034	33.859	-0.400	-0.400	0.000	0.000	0.000	0.000
114	A	151	GLU	-1	-0.924	-0.969	34.703	8.171	8.171	0.000	0.000	0.000	0.000
115	A	152	ASP	-1	-0.844	-0.893	36.306	8.043	8.043	0.000	0.000	0.000	0.000
116	A	153	THR	0	0.022	0.001	33.272	0.290	0.290	0.000	0.000	0.000	0.000
117	A	154	THR	0	-0.053	-0.043	35.424	0.098	0.098	0.000	0.000	0.000	0.000
118	A	155	GLY	0	0.007	0.010	37.543	-0.109	-0.109	0.000	0.000	0.000	0.000
119	A	156	GLU	-1	-0.925	-0.983	34.258	8.689	8.689	0.000	0.000	0.000	0.000
120	A	157	ALA	0	-0.002	0.004	33.462	0.249	0.249	0.000	0.000	0.000	0.000
121	A	158	CYS	0	-0.020	-0.013	31.265	0.140	0.140	0.000	0.000	0.000	0.000
122	A	159	TRP	0	-0.023	-0.005	27.201	0.629	0.629	0.000	0.000	0.000	0.000
123	A	160	TRP	0	-0.002	-0.018	25.793	-0.122	-0.122	0.000	0.000	0.000	0.000
124	A	161	THR	0	-0.023	-0.024	25.219	0.303	0.303	0.000	0.000	0.000	0.000
125	A	162	ILE	0	-0.018	0.004	18.604	0.121	0.121	0.000	0.000	0.000	0.000
126	A	163	HIS	0	0.056	0.024	21.750	-0.271	-0.271	0.000	0.000	0.000	0.000
127	A	164	PRO	0	-0.013	-0.019	18.565	0.426	0.426	0.000	0.000	0.000	0.000
128	A	165	ALA	0	0.055	0.049	18.212	-0.665	-0.665	0.000	0.000	0.000	0.000
129	A	166	SER	0	-0.012	-0.013	17.070	-0.264	-0.264	0.000	0.000	0.000	0.000
130	A	167	LYS	1	0.908	0.936	18.908	-13.885	-13.885	0.000	0.000	0.000	0.000
131	A	168	GLN	0	-0.023	0.001	14.244	0.624	0.624	0.000	0.000	0.000	0.000
132	A	169	ARG	1	0.810	0.908	10.153	-21.801	-21.801	0.000	0.000	0.000	0.000
133	A	170	SER	0	-0.023	-0.018	16.596	-1.284	-1.284	0.000	0.000	0.000	0.000
134	A	171	GLU	-1	-0.897	-0.961	18.877	12.496	12.496	0.000	0.000	0.000	0.000
135	A	172	GLY	0	-0.020	-0.003	20.427	-0.079	-0.079	0.000	0.000	0.000	0.000
136	A	173	GLU	-1	-0.840	-0.923	14.320	19.381	19.381	0.000	0.000	0.000	0.000
137	A	174	LYS	1	0.937	0.971	12.151	-20.494	-20.494	0.000	0.000	0.000	0.000
138	A	175	VAL	0	0.023	0.020	13.092	0.955	0.955	0.000	0.000	0.000	0.000
139	A	176	ARG	1	0.799	0.890	8.182	-24.234	-24.234	0.000	0.000	0.000	0.000
140	A	177	VAL	0	0.003	-0.004	8.483	-1.690	-1.690	0.000	0.000	0.000	0.000
141	A	178	GLY	0	-0.013	-0.004	8.504	3.131	3.131	0.000	0.000	0.000	0.000
142	A	179	ASP	-1	-0.751	-0.828	10.755	23.291	23.291	0.000	0.000	0.000	0.000
143	A	180	ASP	-1	-0.855	-0.905	12.719	17.740	17.740	0.000	0.000	0.000	0.000
144	A	181	LEU	0	-0.065	-0.036	15.473	-0.255	-0.255	0.000	0.000	0.000	0.000
145	A	182	ILE	0	0.008	0.009	18.640	-0.457	-0.457	0.000	0.000	0.000	0.000
146	A	183	LEU	0	-0.007	-0.004	20.918	0.199	0.199	0.000	0.000	0.000	0.000
147	A	184	VAL	0	0.006	0.006	24.416	-0.262	-0.262	0.000	0.000	0.000	0.000
148	A	185	SER	0	0.035	0.028	27.981	0.056	0.056	0.000	0.000	0.000	0.000
149	A	186	VAL	0	0.017	-0.015	29.695	-0.195	-0.195	0.000	0.000	0.000	0.000
150	A	187	SER	0	0.005	0.005	32.096	-0.263	-0.263	0.000	0.000	0.000	0.000
151	A	188	SER	0	-0.018	-0.001	34.261	-0.227	-0.227	0.000	0.000	0.000	0.000
152	A	189	GLU	-1	-0.920	-0.949	32.842	8.480	8.480	0.000	0.000	0.000	0.000
153	A	190	ARG	1	0.818	0.913	32.582	-8.396	-8.396	0.000	0.000	0.000	0.000
154	A	191	TYR	0	-0.028	-0.014	27.031	0.411	0.411	0.000	0.000	0.000	0.000
155	A	192	LEU	0	0.014	0.011	24.726	-0.309	-0.309	0.000	0.000	0.000	0.000
156	A	193	HIS	0	-0.060	-0.040	27.041	0.500	0.500	0.000	0.000	0.000	0.000
157	A	194	LEU	0	0.000	-0.015	26.444	-0.120	-0.120	0.000	0.000	0.000	0.000
158	A	195	SER	0	-0.029	-0.021	29.205	-0.139	-0.139	0.000	0.000	0.000	0.000
159	A	196	TYR	0	0.015	-0.009	28.326	-0.014	-0.014	0.000	0.000	0.000	0.000
160	A	197	GLY	0	0.042	0.025	34.375	-0.245	-0.245	0.000	0.000	0.000	0.000
161	A	198	ASN	0	-0.060	-0.045	37.731	0.105	0.105	0.000	0.000	0.000	0.000
162	A	199	GLY	0	-0.004	0.020	40.014	-0.163	-0.163	0.000	0.000	0.000	0.000
163	A	200	SER	0	-0.064	-0.046	35.528	0.128	0.128	0.000	0.000	0.000	0.000
164	A	201	LEU	0	-0.005	0.002	29.460	-0.023	-0.023	0.000	0.000	0.000	0.000
165	A	202	HIS	0	-0.053	-0.020	32.964	-0.189	-0.189	0.000	0.000	0.000	0.000
166	A	203	VAL	0	-0.009	-0.007	29.024	0.295	0.295	0.000	0.000	0.000	0.000
167	A	204	ASP	-1	-0.778	-0.860	31.705	8.839	8.839	0.000	0.000	0.000	0.000
168	A	205	ALA	0	0.047	0.025	31.488	0.418	0.418	0.000	0.000	0.000	0.000
169	A	206	ALA	0	0.034	0.025	32.238	-0.370	-0.370	0.000	0.000	0.000	0.000
170	A	207	PHE	0	0.027	0.002	32.394	0.238	0.238	0.000	0.000	0.000	0.000
171	A	208	GLN	0	-0.051	-0.026	31.755	0.053	0.053	0.000	0.000	0.000	0.000
172	A	209	GLN	0	0.012	0.003	25.105	0.474	0.474	0.000	0.000	0.000	0.000
173	A	210	THR	0	-0.024	-0.026	24.381	-0.259	-0.259	0.000	0.000	0.000	0.000
174	A	211	LEU	0	-0.027	0.006	19.294	0.104	0.104	0.000	0.000	0.000	0.000
175	A	212	TRP	0	-0.010	-0.028	20.161	0.059	0.059	0.000	0.000	0.000	0.000
176	A	213	SER	0	0.004	-0.027	14.995	0.373	0.373	0.000	0.000	0.000	0.000
177	A	214	VAL	0	-0.046	-0.008	15.195	-0.626	-0.626	0.000	0.000	0.000	0.000
178	A	215	ALA	0	-0.033	-0.020	13.577	1.845	1.845	0.000	0.000	0.000	0.000
179	A	216	PRO	0	0.029	0.022	10.980	-1.365	-1.365	0.000	0.000	0.000	0.000
180	A	217	ILE	0	-0.042	-0.013	14.293	0.619	0.619	0.000	0.000	0.000	0.000
181	A	218	SER	0	0.007	-0.029	16.402	0.387	0.387	0.000	0.000	0.000	0.000
182	A	219	SER	0	0.050	0.032	13.593	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	220	GLY	0	0.037	0.005	15.483	-0.675	-0.675	0.000	0.000	0.000	0.000
184	A	221	SER	0	-0.076	-0.038	15.471	-0.496	-0.496	0.000	0.000	0.000	0.000
185	A	222	GLU	-1	-0.942	-0.977	13.858	19.073	19.073	0.000	0.000	0.000	0.000
186	A	223	ALA	0	-0.004	0.006	17.595	-0.518	-0.518	0.000	0.000	0.000	0.000
187	A	224	ALA	0	0.061	0.019	21.081	0.214	0.214	0.000	0.000	0.000	0.000
188	A	225	GLN	0	-0.034	-0.031	21.531	0.276	0.276	0.000	0.000	0.000	0.000
189	A	226	GLY	0	0.017	0.014	25.253	-0.251	-0.251	0.000	0.000	0.000	0.000
190	A	227	TYR	0	0.002	-0.009	23.213	-0.377	-0.377	0.000	0.000	0.000	0.000
191	A	228	LEU	0	-0.011	0.005	24.124	-0.083	-0.083	0.000	0.000	0.000	0.000
192	A	229	ILE	0	0.030	0.018	20.378	0.672	0.672	0.000	0.000	0.000	0.000
193	A	230	GLY	0	-0.011	-0.007	20.443	-0.516	-0.516	0.000	0.000	0.000	0.000
194	A	231	GLY	0	0.008	-0.010	21.497	-0.066	-0.066	0.000	0.000	0.000	0.000
195	A	232	ASP	-1	-0.714	-0.813	24.196	11.330	11.330	0.000	0.000	0.000	0.000
196	A	233	VAL	0	-0.036	-0.018	26.666	-0.065	-0.065	0.000	0.000	0.000	0.000
197	A	234	LEU	0	-0.030	0.008	28.698	-0.097	-0.097	0.000	0.000	0.000	0.000
198	A	235	ARG	1	0.852	0.892	32.310	-8.345	-8.345	0.000	0.000	0.000	0.000
199	A	236	LEU	0	0.000	0.000	31.849	0.192	0.192	0.000	0.000	0.000	0.000
200	A	237	LEU	0	0.041	0.018	35.334	-0.252	-0.252	0.000	0.000	0.000	0.000
201	A	238	HIS	1	0.817	0.902	37.799	-7.935	-7.935	0.000	0.000	0.000	0.000
202	A	239	GLY	0	0.040	0.015	39.569	-0.190	-0.190	0.000	0.000	0.000	0.000
203	A	240	HIS	0	-0.008	-0.015	40.199	-0.265	-0.265	0.000	0.000	0.000	0.000
204	A	241	MET	0	-0.083	-0.042	43.839	-0.190	-0.190	0.000	0.000	0.000	0.000
205	A	242	ASP	-1	-0.945	-0.953	44.388	6.902	6.902	0.000	0.000	0.000	0.000
206	A	243	GLU	-1	-0.759	-0.831	42.435	7.295	7.295	0.000	0.000	0.000	0.000
207	A	244	CYS	0	-0.077	-0.048	39.623	0.249	0.249	0.000	0.000	0.000	0.000
208	A	245	LEU	0	0.016	0.008	35.365	-0.147	-0.147	0.000	0.000	0.000	0.000
209	A	246	THR	0	-0.035	-0.036	38.860	0.072	0.072	0.000	0.000	0.000	0.000
210	A	247	VAL	0	0.031	0.019	40.101	0.048	0.048	0.000	0.000	0.000	0.000
211	A	248	PRO	0	0.003	0.006	42.984	-0.083	-0.083	0.000	0.000	0.000	0.000
212	A	249	SER	0	0.048	-0.006	45.668	0.207	0.207	0.000	0.000	0.000	0.000
213	A	250	GLY	0	-0.002	0.006	47.466	0.055	0.055	0.000	0.000	0.000	0.000
214	A	251	GLU	-1	-0.909	-0.924	48.244	6.015	6.015	0.000	0.000	0.000	0.000
215	A	252	HIS	0	-0.048	-0.026	50.379	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	253	GLY	0	0.023	0.022	50.450	0.005	0.005	0.000	0.000	0.000	0.000
217	A	254	GLU	-1	-0.861	-0.945	46.775	6.671	6.671	0.000	0.000	0.000	0.000
218	A	255	GLU	-1	-0.815	-0.880	44.386	7.588	7.588	0.000	0.000	0.000	0.000
219	A	256	GLN	0	0.017	0.005	45.443	0.221	0.221	0.000	0.000	0.000	0.000
220	A	257	ARG	1	0.748	0.873	43.703	-7.148	-7.148	0.000	0.000	0.000	0.000
221	A	258	ARG	1	0.784	0.851	40.321	-7.526	-7.526	0.000	0.000	0.000	0.000
222	A	259	THR	0	-0.026	-0.017	41.074	0.198	0.198	0.000	0.000	0.000	0.000
223	A	260	VAL	0	0.009	-0.004	38.213	0.080	0.080	0.000	0.000	0.000	0.000
224	A	261	HIS	0	-0.059	-0.046	41.534	-0.121	-0.121	0.000	0.000	0.000	0.000
225	A	262	TYR	0	0.013	0.010	37.862	0.247	0.247	0.000	0.000	0.000	0.000
226	A	263	GLU	-1	-0.754	-0.849	43.129	6.747	6.747	0.000	0.000	0.000	0.000
227	A	264	GLY	0	0.095	0.057	44.519	0.191	0.191	0.000	0.000	0.000	0.000
228	A	265	GLY	0	0.030	0.020	46.833	-0.120	-0.120	0.000	0.000	0.000	0.000
229	A	266	ALA	0	0.023	0.004	46.434	0.161	0.161	0.000	0.000	0.000	0.000
230	A	267	VAL	0	0.048	0.035	43.437	0.118	0.118	0.000	0.000	0.000	0.000
231	A	268	SER	0	-0.024	-0.008	41.996	0.219	0.219	0.000	0.000	0.000	0.000
232	A	269	VAL	0	-0.036	-0.021	41.278	0.192	0.192	0.000	0.000	0.000	0.000
233	A	270	HIS	0	-0.018	-0.006	42.897	0.073	0.073	0.000	0.000	0.000	0.000
234	A	271	ALA	0	0.035	0.012	40.047	0.208	0.208	0.000	0.000	0.000	0.000
235	A	272	ARG	1	0.772	0.860	39.190	-6.796	-6.796	0.000	0.000	0.000	0.000
236	A	273	SER	0	0.026	0.022	39.500	0.117	0.117	0.000	0.000	0.000	0.000
237	A	274	LEU	0	-0.071	-0.012	35.233	0.235	0.235	0.000	0.000	0.000	0.000
238	A	275	TRP	0	-0.028	-0.041	32.496	0.078	0.078	0.000	0.000	0.000	0.000
239	A	276	ARG	1	0.813	0.900	24.487	-11.986	-11.986	0.000	0.000	0.000	0.000
240	A	277	LEU	0	-0.002	0.013	23.338	-0.060	-0.060	0.000	0.000	0.000	0.000
241	A	278	GLU	-1	-0.770	-0.861	23.914	11.938	11.938	0.000	0.000	0.000	0.000
242	A	279	THR	0	0.067	0.029	18.956	-0.128	-0.128	0.000	0.000	0.000	0.000
243	A	280	LEU	0	-0.042	-0.014	19.543	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	281	ARG	1	0.907	0.946	11.006	-24.417	-24.417	0.000	0.000	0.000	0.000
245	A	282	VAL	0	0.071	0.036	16.904	-0.401	-0.401	0.000	0.000	0.000	0.000
246	A	283	ALA	0	0.008	0.009	11.913	-0.374	-0.374	0.000	0.000	0.000	0.000
247	A	284	TRP	0	-0.041	-0.025	8.999	-0.261	-0.261	0.000	0.000	0.000	0.000
248	A	285	SER	0	-0.048	-0.019	14.226	-0.825	-0.825	0.000	0.000	0.000	0.000
249	A	286	GLY	0	-0.001	0.012	17.393	-1.017	-1.017	0.000	0.000	0.000	0.000
250	A	287	SER	0	-0.006	-0.019	15.336	0.040	0.040	0.000	0.000	0.000	0.000
251	A	288	HIS	0	-0.033	-0.017	17.296	-0.772	-0.772	0.000	0.000	0.000	0.000
252	A	289	ILE	0	-0.034	-0.013	17.999	0.865	0.865	0.000	0.000	0.000	0.000
253	A	290	ARG	1	0.799	0.868	15.909	-17.835	-17.835	0.000	0.000	0.000	0.000
254	A	291	TRP	0	0.010	0.016	20.729	-0.265	-0.265	0.000	0.000	0.000	0.000
255	A	292	GLY	0	-0.019	-0.013	20.788	0.686	0.686	0.000	0.000	0.000	0.000
256	A	293	GLN	0	-0.033	-0.011	17.728	0.421	0.421	0.000	0.000	0.000	0.000
257	A	294	PRO	0	0.002	0.003	18.688	-0.591	-0.591	0.000	0.000	0.000	0.000
258	A	295	PHE	0	-0.049	-0.038	20.779	0.717	0.717	0.000	0.000	0.000	0.000
259	A	296	ARG	1	0.822	0.913	23.414	-12.868	-12.868	0.000	0.000	0.000	0.000
260	A	297	LEU	0	0.013	0.003	26.618	0.172	0.172	0.000	0.000	0.000	0.000
261	A	298	ARG	1	0.753	0.858	29.382	-10.758	-10.758	0.000	0.000	0.000	0.000
262	A	299	HIS	0	0.054	0.050	31.777	0.085	0.085	0.000	0.000	0.000	0.000
263	A	300	VAL	0	-0.017	-0.007	32.961	0.033	0.033	0.000	0.000	0.000	0.000
264	A	301	THR	0	0.023	0.012	35.247	0.101	0.101	0.000	0.000	0.000	0.000
265	A	302	THR	0	0.025	-0.006	38.215	-0.068	-0.068	0.000	0.000	0.000	0.000
266	A	303	GLY	0	-0.042	-0.027	34.505	-0.018	-0.018	0.000	0.000	0.000	0.000
267	A	304	LYS	1	0.849	0.926	33.835	-7.838	-7.838	0.000	0.000	0.000	0.000
268	A	305	TYR	0	-0.039	-0.059	28.263	0.052	0.052	0.000	0.000	0.000	0.000
269	A	306	LEU	0	0.005	0.006	32.151	-0.297	-0.297	0.000	0.000	0.000	0.000
270	A	307	SER	0	-0.061	-0.043	32.059	0.333	0.333	0.000	0.000	0.000	0.000
271	A	308	LEU	0	-0.011	0.007	33.869	-0.272	-0.272	0.000	0.000	0.000	0.000
272	A	309	MET	0	0.034	0.036	35.465	0.233	0.233	0.000	0.000	0.000	0.000
273	A	310	GLU	-1	-0.769	-0.887	35.409	9.158	9.158	0.000	0.000	0.000	0.000
274	A	311	ASP	-1	-0.922	-0.942	38.811	7.590	7.590	0.000	0.000	0.000	0.000
275	A	312	LYS	1	0.806	0.880	36.111	-8.745	-8.745	0.000	0.000	0.000	0.000
276	A	313	ASN	0	-0.064	-0.033	39.531	0.005	0.005	0.000	0.000	0.000	0.000
277	A	314	LEU	0	0.010	-0.007	35.707	0.178	0.178	0.000	0.000	0.000	0.000
278	A	315	LEU	0	0.007	0.005	37.873	-0.254	-0.254	0.000	0.000	0.000	0.000
279	A	316	LEU	0	-0.045	0.009	36.300	0.342	0.342	0.000	0.000	0.000	0.000
280	A	317	MET	0	0.018	0.003	35.042	-0.226	-0.226	0.000	0.000	0.000	0.000
281	A	318	ASP	-1	-0.793	-0.882	35.051	8.583	8.583	0.000	0.000	0.000	0.000
282	A	319	LYS	1	0.892	0.926	29.014	-10.877	-10.877	0.000	0.000	0.000	0.000
283	A	320	GLU	-1	-0.869	-0.955	31.668	10.247	10.247	0.000	0.000	0.000	0.000
284	A	321	LYS	1	0.839	0.905	33.658	-9.161	-9.161	0.000	0.000	0.000	0.000
285	A	322	ALA	0	0.030	0.051	30.490	-0.042	-0.042	0.000	0.000	0.000	0.000
286	A	323	ASP	-1	-0.771	-0.882	28.628	11.166	11.166	0.000	0.000	0.000	0.000
287	A	324	VAL	0	-0.028	-0.009	23.198	-0.045	-0.045	0.000	0.000	0.000	0.000
288	A	325	LYS	1	0.757	0.884	26.463	-9.898	-9.898	0.000	0.000	0.000	0.000
289	A	326	SER	0	0.024	0.004	28.628	-0.189	-0.189	0.000	0.000	0.000	0.000
290	A	327	THR	0	-0.055	-0.065	28.615	-0.032	-0.032	0.000	0.000	0.000	0.000
291	A	328	ALA	0	-0.024	0.006	24.850	0.176	0.176	0.000	0.000	0.000	0.000
292	A	329	PHE	0	0.008	-0.002	26.461	-0.388	-0.388	0.000	0.000	0.000	0.000
293	A	330	THR	0	-0.012	-0.008	23.570	0.834	0.834	0.000	0.000	0.000	0.000
294	A	331	PHE	0	0.021	0.019	24.973	-0.566	-0.566	0.000	0.000	0.000	0.000
295	A	332	ARG	1	0.792	0.870	25.225	-10.913	-10.913	0.000	0.000	0.000	0.000
296	A	333	SER	0	0.024	-0.019	27.113	-0.465	-0.465	0.000	0.000	0.000	0.000
297	A	334	SER	0	-0.079	-0.070	28.945	-0.252	-0.252	0.000	0.000	0.000	0.000
298	A	335	LYS	1	0.809	0.889	31.288	-8.371	-8.371	0.000	0.000	0.000	0.000
299	A	336	GLU	-1	-0.840	-0.887	31.416	9.477	9.477	0.000	0.000	0.000	0.000
300	A	337	LYS	1	0.823	0.899	29.484	-10.051	-10.051	0.000	0.000	0.000	0.000
301	A	338	LEU	0	0.077	0.038	22.992	0.137	0.137	0.000	0.000	0.000	0.000
302	A	339	ASP	-1	-0.865	-0.912	24.447	11.556	11.556	0.000	0.000	0.000	0.000
303	A	340	VAL	0	-0.018	-0.018	22.336	-0.239	-0.239	0.000	0.000	0.000	0.000
304	A	341	GLY	0	0.005	0.003	20.788	0.396	0.396	0.000	0.000	0.000	0.000
305	A	342	VAL	0	-0.011	-0.007	15.795	-0.187	-0.187	0.000	0.000	0.000	0.000
306	A	343	ARG	1	0.918	0.961	16.136	-12.654	-12.654	0.000	0.000	0.000	0.000
307	A	344	LYS	1	0.948	0.975	14.424	-20.178	-20.178	0.000	0.000	0.000	0.000
308	A	345	GLU	-1	-0.741	-0.827	18.156	11.952	11.952	0.000	0.000	0.000	0.000
309	A	346	VAL	0	-0.065	-0.052	21.018	0.646	0.646	0.000	0.000	0.000	0.000
310	A	347	ASP	-1	-0.710	-0.817	23.412	11.357	11.357	0.000	0.000	0.000	0.000
311	A	348	GLY	0	-0.005	-0.013	27.039	0.098	0.098	0.000	0.000	0.000	0.000
312	A	349	MET	0	-0.086	-0.033	28.123	-0.533	-0.533	0.000	0.000	0.000	0.000
313	A	350	GLY	0	-0.018	-0.012	24.735	-0.002	-0.002	0.000	0.000	0.000	0.000
314	A	351	THR	0	-0.055	-0.048	22.617	0.606	0.606	0.000	0.000	0.000	0.000
315	A	352	SER	0	-0.046	-0.029	19.220	0.343	0.343	0.000	0.000	0.000	0.000
316	A	353	GLU	-1	-0.776	-0.876	18.251	15.947	15.947	0.000	0.000	0.000	0.000
317	A	354	ILE	0	0.000	0.010	21.780	-0.561	-0.561	0.000	0.000	0.000	0.000
318	A	355	LYS	1	0.866	0.942	25.204	-10.634	-10.634	0.000	0.000	0.000	0.000
319	A	356	TYR	0	-0.084	-0.082	27.005	-0.399	-0.399	0.000	0.000	0.000	0.000
320	A	357	GLY	0	0.003	0.013	30.225	-0.098	-0.098	0.000	0.000	0.000	0.000
321	A	358	ASP	-1	-0.885	-0.946	30.906	9.398	9.398	0.000	0.000	0.000	0.000
322	A	359	SER	0	-0.036	-0.012	28.641	0.075	0.075	0.000	0.000	0.000	0.000
323	A	360	VAL	0	-0.004	0.014	31.030	-0.058	-0.058	0.000	0.000	0.000	0.000
324	A	361	CYS	0	-0.052	-0.029	29.821	0.453	0.453	0.000	0.000	0.000	0.000
325	A	362	TYR	0	-0.001	0.008	30.661	-0.504	-0.504	0.000	0.000	0.000	0.000
326	A	363	ILE	0	-0.007	-0.001	29.933	0.426	0.426	0.000	0.000	0.000	0.000
327	A	364	GLN	0	0.004	-0.003	28.384	0.006	0.006	0.000	0.000	0.000	0.000
328	A	365	HIS	0	0.027	0.022	28.525	0.346	0.346	0.000	0.000	0.000	0.000
329	A	366	VAL	0	-0.045	-0.028	23.766	0.013	0.013	0.000	0.000	0.000	0.000
330	A	367	ASP	-1	-0.849	-0.920	27.008	10.530	10.530	0.000	0.000	0.000	0.000
331	A	368	THR	0	-0.005	-0.029	28.908	-0.255	-0.255	0.000	0.000	0.000	0.000
332	A	369	GLY	0	0.005	0.014	30.121	-0.235	-0.235	0.000	0.000	0.000	0.000
333	A	370	LEU	0	-0.036	0.000	31.082	-0.151	-0.151	0.000	0.000	0.000	0.000
334	A	371	TRP	0	0.042	0.016	30.755	0.421	0.421	0.000	0.000	0.000	0.000
335	A	372	LEU	0	-0.015	-0.018	33.991	-0.275	-0.275	0.000	0.000	0.000	0.000
336	A	373	THR	0	-0.077	-0.018	35.723	-0.039	-0.039	0.000	0.000	0.000	0.000
337	A	374	TYR	0	-0.011	-0.042	39.286	-0.049	-0.049	0.000	0.000	0.000	0.000
338	A	375	GLN	0	-0.009	-0.014	42.637	0.075	0.075	0.000	0.000	0.000	0.000
339	A	376	SER	0	0.034	0.023	46.105	0.060	0.060	0.000	0.000	0.000	0.000
340	A	377	VAL	0	-0.009	-0.011	49.604	0.057	0.057	0.000	0.000	0.000	0.000
341	A	378	ASP	-1	-0.945	-0.967	52.260	5.857	5.857	0.000	0.000	0.000	0.000
342	A	387	ILE	0	0.011	-0.002	50.254	-0.029	-0.029	0.000	0.000	0.000	0.000
343	A	388	GLN	0	-0.023	-0.013	47.447	0.032	0.032	0.000	0.000	0.000	0.000
344	A	389	ARG	1	0.813	0.887	44.023	-7.276	-7.276	0.000	0.000	0.000	0.000
345	A	390	LYS	1	0.944	0.972	44.676	-6.870	-6.870	0.000	0.000	0.000	0.000
346	A	391	ALA	0	0.017	0.015	39.585	0.024	0.024	0.000	0.000	0.000	0.000
347	A	392	ILE	0	-0.080	-0.042	40.569	-0.110	-0.110	0.000	0.000	0.000	0.000
348	A	393	MET	0	0.008	0.030	33.614	0.184	0.184	0.000	0.000	0.000	0.000
349	A	394	HIS	0	0.020	0.018	37.714	-0.088	-0.088	0.000	0.000	0.000	0.000
350	A	395	HIS	0	0.016	-0.003	36.957	0.395	0.395	0.000	0.000	0.000	0.000
351	A	396	GLU	-1	-0.899	-0.937	37.678	7.519	7.519	0.000	0.000	0.000	0.000
352	A	397	GLY	0	-0.010	-0.012	39.331	0.163	0.163	0.000	0.000	0.000	0.000
353	A	398	HIS	1	0.789	0.884	40.588	-7.632	-7.632	0.000	0.000	0.000	0.000
354	A	399	MET	0	0.034	0.012	40.193	0.160	0.160	0.000	0.000	0.000	0.000
355	A	400	ASP	-1	-0.801	-0.882	40.498	7.495	7.495	0.000	0.000	0.000	0.000
356	A	401	ASP	-1	-0.761	-0.870	37.752	8.081	8.081	0.000	0.000	0.000	0.000
357	A	402	GLY	0	0.026	0.018	35.678	0.201	0.201	0.000	0.000	0.000	0.000
358	A	403	ILE	0	-0.055	-0.024	33.344	-0.194	-0.194	0.000	0.000	0.000	0.000
359	A	404	SER	0	-0.003	0.006	33.725	0.254	0.254	0.000	0.000	0.000	0.000
360	A	405	LEU	0	0.018	0.003	28.788	-0.112	-0.112	0.000	0.000	0.000	0.000
361	A	406	SER	0	0.044	0.014	32.755	-0.056	-0.056	0.000	0.000	0.000	0.000
362	A	407	ARG	1	0.833	0.911	26.781	-11.001	-11.001	0.000	0.000	0.000	0.000
363	A	408	SER	0	-0.041	-0.029	32.093	-0.296	-0.296	0.000	0.000	0.000	0.000
364	A	409	GLN	0	0.023	-0.005	33.072	0.353	0.353	0.000	0.000	0.000	0.000
365	A	410	HIS	0	0.013	0.007	31.238	-0.110	-0.110	0.000	0.000	0.000	0.000
366	A	411	GLU	-1	-0.759	-0.865	34.137	7.959	7.959	0.000	0.000	0.000	0.000
367	A	412	GLU	-1	-0.768	-0.848	37.023	8.238	8.238	0.000	0.000	0.000	0.000
368	A	413	SER	0	-0.004	0.010	31.932	-0.031	-0.031	0.000	0.000	0.000	0.000
369	A	414	ARG	1	0.855	0.907	32.629	-9.157	-9.157	0.000	0.000	0.000	0.000
370	A	415	THR	0	0.015	0.003	35.837	-0.108	-0.108	0.000	0.000	0.000	0.000
371	A	416	ALA	0	0.029	0.017	36.992	-0.119	-0.119	0.000	0.000	0.000	0.000
372	A	417	ARG	1	0.788	0.886	31.085	-9.728	-9.728	0.000	0.000	0.000	0.000
373	A	418	VAL	0	0.032	0.020	36.043	-0.021	-0.021	0.000	0.000	0.000	0.000
374	A	419	ILE	0	-0.007	0.012	38.821	-0.140	-0.140	0.000	0.000	0.000	0.000
375	A	420	ARG	1	0.888	0.968	31.807	-9.661	-9.661	0.000	0.000	0.000	0.000
376	A	421	SER	0	-0.053	-0.058	36.655	-0.050	-0.050	0.000	0.000	0.000	0.000
377	A	422	THR	0	-0.021	-0.018	39.032	-0.148	-0.148	0.000	0.000	0.000	0.000
378	A	423	VAL	0	0.017	0.004	42.148	-0.166	-0.166	0.000	0.000	0.000	0.000
379	A	424	PHE	0	-0.029	-0.012	38.022	-0.129	-0.129	0.000	0.000	0.000	0.000
380	A	425	LEU	0	-0.023	-0.003	41.895	-0.092	-0.092	0.000	0.000	0.000	0.000
381	A	426	PHE	0	0.052	0.004	43.441	-0.139	-0.139	0.000	0.000	0.000	0.000
382	A	427	ASN	0	-0.006	0.001	44.711	-0.197	-0.197	0.000	0.000	0.000	0.000
383	A	428	ARG	1	0.788	0.869	41.156	-7.790	-7.790	0.000	0.000	0.000	0.000
384	A	429	PHE	0	0.058	0.024	46.285	-0.129	-0.129	0.000	0.000	0.000	0.000
385	A	430	ILE	0	0.019	0.009	49.095	-0.137	-0.137	0.000	0.000	0.000	0.000
386	A	431	ARG	1	0.922	0.943	44.650	-7.179	-7.179	0.000	0.000	0.000	0.000
387	A	432	GLY	0	0.028	0.019	50.080	-0.083	-0.083	0.000	0.000	0.000	0.000
388	A	433	LEU	0	0.012	-0.008	51.318	-0.130	-0.130	0.000	0.000	0.000	0.000
389	A	434	ASP	-1	-0.833	-0.876	53.592	5.743	5.743	0.000	0.000	0.000	0.000
390	A	435	ALA	0	0.031	0.024	52.525	-0.126	-0.126	0.000	0.000	0.000	0.000
391	A	436	LEU	0	0.007	0.010	54.636	-0.090	-0.090	0.000	0.000	0.000	0.000
392	A	437	SER	0	-0.065	-0.037	56.974	-0.147	-0.147	0.000	0.000	0.000	0.000
393	A	438	LYS	1	0.817	0.884	56.583	-5.849	-5.849	0.000	0.000	0.000	0.000
394	A	439	LYS	1	0.891	0.953	59.153	-5.240	-5.240	0.000	0.000	0.000	0.000
395	A	440	ALA	0	0.028	0.018	54.075	-0.015	-0.015	0.000	0.000	0.000	0.000
396	A	441	LYS	1	0.909	0.955	55.100	-5.663	-5.663	0.000	0.000	0.000	0.000
397	A	442	ALA	0	0.120	0.062	53.786	0.127	0.127	0.000	0.000	0.000	0.000
398	A	443	SER	0	-0.033	-0.013	51.695	0.085	0.085	0.000	0.000	0.000	0.000
399	A	444	THR	0	-0.098	-0.065	49.687	0.089	0.089	0.000	0.000	0.000	0.000
400	A	445	VAL	0	-0.017	0.002	49.771	0.059	0.059	0.000	0.000	0.000	0.000
401	A	446	ASP	-1	-0.790	-0.850	44.517	7.394	7.394	0.000	0.000	0.000	0.000
402	A	447	LEU	0	0.039	0.016	47.337	-0.057	-0.057	0.000	0.000	0.000	0.000
403	A	448	PRO	0	-0.001	0.016	44.826	-0.050	-0.050	0.000	0.000	0.000	0.000
404	A	449	ILE	0	0.021	-0.003	46.726	0.064	0.064	0.000	0.000	0.000	0.000
405	A	450	GLU	-1	-0.772	-0.829	45.098	7.164	7.164	0.000	0.000	0.000	0.000
406	A	451	SER	0	0.052	0.019	42.334	0.020	0.020	0.000	0.000	0.000	0.000
407	A	452	VAL	0	-0.019	0.009	44.270	0.073	0.073	0.000	0.000	0.000	0.000
408	A	453	SER	0	0.007	-0.014	47.005	-0.083	-0.083	0.000	0.000	0.000	0.000
409	A	454	LEU	0	-0.014	0.015	41.509	-0.058	-0.058	0.000	0.000	0.000	0.000
410	A	455	SER	0	0.017	-0.021	43.204	0.108	0.108	0.000	0.000	0.000	0.000
411	A	456	LEU	0	-0.047	-0.016	44.319	0.008	0.008	0.000	0.000	0.000	0.000
412	A	457	GLN	0	-0.016	-0.005	46.641	-0.078	-0.078	0.000	0.000	0.000	0.000
413	A	458	ASP	-1	-0.750	-0.843	41.548	7.736	7.736	0.000	0.000	0.000	0.000
414	A	459	LEU	0	-0.053	-0.034	43.437	0.015	0.015	0.000	0.000	0.000	0.000
415	A	460	ILE	0	-0.021	-0.010	45.545	-0.037	-0.037	0.000	0.000	0.000	0.000
416	A	461	GLY	0	0.025	0.016	45.760	-0.070	-0.070	0.000	0.000	0.000	0.000
417	A	462	TYR	0	-0.091	-0.064	40.061	0.091	0.091	0.000	0.000	0.000	0.000
418	A	463	PHE	0	0.000	-0.007	44.707	0.035	0.035	0.000	0.000	0.000	0.000
419	A	464	HIS	0	0.037	0.031	47.979	-0.219	-0.219	0.000	0.000	0.000	0.000
420	A	465	PRO	0	-0.045	-0.017	48.682	0.088	0.088	0.000	0.000	0.000	0.000
421	A	466	PRO	0	-0.038	-0.020	48.647	0.028	0.028	0.000	0.000	0.000	0.000
422	A	467	ASP	-1	-0.840	-0.928	50.194	6.077	6.077	0.000	0.000	0.000	0.000
423	A	468	GLU	-1	-0.895	-0.970	52.682	5.432	5.432	0.000	0.000	0.000	0.000
424	A	469	HIS	0	-0.073	-0.034	53.293	-0.034	-0.034	0.000	0.000	0.000	0.000
425	A	470	LEU	0	-0.012	0.020	47.354	0.040	0.040	0.000	0.000	0.000	0.000
426	A	471	GLU	-1	-0.780	-0.885	49.321	5.920	5.920	0.000	0.000	0.000	0.000
427	A	472	HIS	0	-0.010	-0.013	50.975	0.040	0.040	0.000	0.000	0.000	0.000
428	A	473	GLU	-1	-0.751	-0.876	47.686	6.453	6.453	0.000	0.000	0.000	0.000
429	A	474	ASP	-1	-0.825	-0.862	45.286	6.929	6.929	0.000	0.000	0.000	0.000
430	A	475	LYS	1	0.858	0.920	47.339	-5.734	-5.734	0.000	0.000	0.000	0.000
431	A	476	GLN	0	-0.015	-0.005	49.846	0.015	0.015	0.000	0.000	0.000	0.000
432	A	477	ASN	0	-0.098	-0.060	44.379	0.155	0.155	0.000	0.000	0.000	0.000
433	A	478	ARG	1	0.840	0.884	42.897	-6.905	-6.905	0.000	0.000	0.000	0.000
434	A	479	LEU	0	0.012	0.007	46.515	0.030	0.030	0.000	0.000	0.000	0.000
435	A	480	ARG	1	0.812	0.894	45.983	-6.602	-6.602	0.000	0.000	0.000	0.000
436	A	481	ALA	0	-0.015	-0.002	43.080	0.048	0.048	0.000	0.000	0.000	0.000
437	A	482	LEU	0	-0.001	0.008	44.726	0.065	0.065	0.000	0.000	0.000	0.000
438	A	483	LYS	1	0.959	0.972	47.269	-5.911	-5.911	0.000	0.000	0.000	0.000
439	A	484	ASN	0	-0.025	0.001	41.560	-0.046	-0.046	0.000	0.000	0.000	0.000
440	A	485	ARG	1	0.789	0.871	41.342	-7.367	-7.367	0.000	0.000	0.000	0.000
441	A	486	GLN	0	-0.026	-0.026	45.053	0.012	0.012	0.000	0.000	0.000	0.000
442	A	487	ASN	0	-0.023	-0.007	47.457	-0.125	-0.125	0.000	0.000	0.000	0.000
443	A	488	LEU	0	0.005	0.004	41.273	0.015	0.015	0.000	0.000	0.000	0.000
444	A	489	PHE	0	0.016	-0.015	42.982	0.068	0.068	0.000	0.000	0.000	0.000
445	A	490	GLN	0	-0.061	-0.033	46.735	-0.165	-0.165	0.000	0.000	0.000	0.000
446	A	491	GLU	-1	-0.845	-0.914	46.854	6.436	6.436	0.000	0.000	0.000	0.000
447	A	492	GLU	-1	-0.793	-0.895	43.328	7.448	7.448	0.000	0.000	0.000	0.000
448	A	493	GLY	0	0.024	0.021	46.709	0.030	0.030	0.000	0.000	0.000	0.000
449	A	494	MET	0	-0.064	-0.032	45.066	-0.061	-0.061	0.000	0.000	0.000	0.000
450	A	495	ILE	0	0.040	0.014	49.101	-0.033	-0.033	0.000	0.000	0.000	0.000
451	A	496	ASN	0	0.034	0.014	52.723	-0.173	-0.173	0.000	0.000	0.000	0.000
452	A	497	LEU	0	-0.005	0.014	46.944	-0.045	-0.045	0.000	0.000	0.000	0.000
453	A	498	VAL	0	0.020	0.007	50.421	0.003	0.003	0.000	0.000	0.000	0.000
454	A	499	LEU	0	0.016	0.004	52.534	-0.065	-0.065	0.000	0.000	0.000	0.000
455	A	500	GLU	-1	-0.787	-0.870	53.241	5.820	5.820	0.000	0.000	0.000	0.000
456	A	501	CYS	0	-0.099	-0.055	51.279	0.019	0.019	0.000	0.000	0.000	0.000
457	A	502	ILE	0	-0.022	-0.008	54.042	-0.059	-0.059	0.000	0.000	0.000	0.000
458	A	503	ASP	-1	-0.863	-0.935	57.247	5.317	5.317	0.000	0.000	0.000	0.000
459	A	504	ARG	1	0.742	0.833	54.744	-5.977	-5.977	0.000	0.000	0.000	0.000
460	A	505	LEU	0	-0.020	-0.005	54.507	-0.014	-0.014	0.000	0.000	0.000	0.000
461	A	506	HIS	0	0.032	0.025	58.592	-0.035	-0.035	0.000	0.000	0.000	0.000
462	A	507	VAL	0	-0.038	0.003	61.150	-0.099	-0.099	0.000	0.000	0.000	0.000
463	A	508	TYR	0	-0.054	-0.019	58.764	-0.081	-0.081	0.000	0.000	0.000	0.000
464	A	509	SER	0	0.009	-0.007	63.637	0.018	0.018	0.000	0.000	0.000	0.000
465	A	510	SER	0	-0.013	-0.016	64.976	-0.040	-0.040	0.000	0.000	0.000	0.000
466	A	511	ALA	0	0.066	0.029	61.548	0.049	0.049	0.000	0.000	0.000	0.000
467	A	512	ALA	0	0.004	0.007	61.953	0.064	0.064	0.000	0.000	0.000	0.000
468	A	513	HIS	0	0.016	0.020	64.123	0.018	0.018	0.000	0.000	0.000	0.000
469	A	514	PHE	0	0.026	0.003	55.194	0.049	0.049	0.000	0.000	0.000	0.000
470	A	515	ALA	0	-0.011	-0.012	59.592	0.084	0.084	0.000	0.000	0.000	0.000
471	A	516	ASP	-1	-1.001	-0.981	60.359	5.120	5.120	0.000	0.000	0.000	0.000
472	A	517	VAL	0	-0.036	-0.011	59.063	0.047	0.047	0.000	0.000	0.000	0.000
473	A	518	ALA	0	-0.018	-0.017	55.546	0.086	0.086	0.000	0.000	0.000	0.000
474	A	519	GLY	0	0.015	0.022	55.407	0.129	0.129	0.000	0.000	0.000	0.000
475	A	520	ARG	1	0.796	0.861	54.877	-5.774	-5.774	0.000	0.000	0.000	0.000
476	A	521	GLU	-1	-0.819	-0.889	52.115	6.160	6.160	0.000	0.000	0.000	0.000
477	A	522	ALA	0	0.013	0.013	54.131	0.065	0.065	0.000	0.000	0.000	0.000
478	A	523	GLY	0	0.017	0.000	55.023	-0.024	-0.024	0.000	0.000	0.000	0.000
479	A	524	GLU	-1	-0.889	-0.962	56.716	5.604	5.604	0.000	0.000	0.000	0.000
480	A	525	SER	0	0.004	0.001	53.343	0.030	0.030	0.000	0.000	0.000	0.000
481	A	526	TRP	0	-0.048	-0.017	55.387	0.004	0.004	0.000	0.000	0.000	0.000
482	A	527	LYS	1	0.881	0.940	57.658	-5.329	-5.329	0.000	0.000	0.000	0.000
483	A	528	SER	0	0.043	0.026	54.566	-0.018	-0.018	0.000	0.000	0.000	0.000
484	A	529	ILE	0	0.051	0.037	51.581	0.048	0.048	0.000	0.000	0.000	0.000
485	A	530	LEU	0	-0.014	0.001	53.986	0.029	0.029	0.000	0.000	0.000	0.000
486	A	531	ASN	0	-0.003	-0.012	56.960	-0.053	-0.053	0.000	0.000	0.000	0.000
487	A	532	SER	0	0.000	-0.011	51.772	0.013	0.013	0.000	0.000	0.000	0.000
488	A	533	LEU	0	-0.015	-0.006	51.430	0.080	0.080	0.000	0.000	0.000	0.000
489	A	534	TYR	0	-0.022	-0.032	54.024	-0.032	-0.032	0.000	0.000	0.000	0.000
490	A	535	GLU	-1	-0.842	-0.901	53.443	5.913	5.913	0.000	0.000	0.000	0.000
491	A	536	LEU	0	0.002	0.000	48.471	0.024	0.024	0.000	0.000	0.000	0.000
492	A	537	LEU	0	-0.001	-0.002	52.313	0.042	0.042	0.000	0.000	0.000	0.000
493	A	538	ALA	0	0.012	0.006	54.748	-0.023	-0.023	0.000	0.000	0.000	0.000
494	A	539	ALA	0	-0.028	-0.025	51.679	-0.017	-0.017	0.000	0.000	0.000	0.000
495	A	540	LEU	0	-0.009	-0.003	48.542	0.071	0.071	0.000	0.000	0.000	0.000
496	A	541	ILE	0	0.016	0.017	52.044	0.008	0.008	0.000	0.000	0.000	0.000
497	A	542	ARG	1	0.813	0.890	52.427	-6.050	-6.050	0.000	0.000	0.000	0.000
498	A	543	GLY	0	0.041	0.039	54.451	0.098	0.098	0.000	0.000	0.000	0.000
499	A	544	ASN	0	-0.055	-0.019	53.335	0.006	0.006	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:GLU)