FMO DATABASE

FMODB ID: N63ZQ

Calculation Name: 5CNK-A-Xray547

Preferred Name: Metabotropic glutamate receptor 3

Target Type: SINGLE PROTEIN

Ligand Name: iodide ion

Ligand 3-letter code: IOD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 5CNK

Chain ID: A

ChEMBL ID: CHEMBL2888

UniProt ID: Q14832

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	451
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-8950876.491936
FMO2-HF: Nuclear repulsion	8770119.950706
FMO2-HF: Total energy	-180756.54123
FMO2-MP2: Total energy	-181285.695205

3D Structure Molmil

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:30:ARG)

Summations of interaction energy for fragment #1(A:30:ARG)

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.
-314.802	-307.65	20.922	-11.875	-16.199	-0.118

Interaction energy analysis for fragmet #1(A:30:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.762 / q_NPA : 1.871

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	32	GLU	-1	-0.766	-0.875	1.777	-148.858	-147.182	13.183	-7.115	-7.744	-0.089
4	A	33	ILE	0	-0.004	0.017	3.985	6.969	7.157	0.000	-0.070	-0.118	0.000
5	A	34	LYS	1	0.865	0.939	4.410	74.861	74.963	-0.001	-0.005	-0.096	0.000
65	A	94	HIS	0	-0.012	-0.020	2.872	8.032	8.631	0.014	-0.248	-0.365	0.000
67	A	96	LEU	0	-0.031	-0.015	2.449	-12.119	-11.040	1.277	-0.573	-1.784	-0.001
74	A	104	TYR	0	0.017	0.006	3.527	-7.096	-6.245	0.010	-0.260	-0.601	-0.002
77	A	107	GLU	-1	-0.931	-0.966	4.431	-87.702	-87.459	-0.001	-0.025	-0.217	0.000
78	A	108	GLN	0	-0.047	-0.036	2.729	-26.246	-23.323	1.944	-1.812	-3.054	-0.018
79	A	109	SER	0	0.012	-0.016	4.974	-0.518	-0.456	-0.001	-0.001	-0.060	0.000
81	A	111	GLU	-1	-0.902	-0.941	1.700	-86.748	-87.468	4.499	-1.761	-2.019	-0.008
82	A	112	PHE	0	-0.039	-0.025	5.178	4.218	4.266	-0.001	-0.002	-0.045	0.000
300	A	350	TRP	0	-0.008	-0.017	4.778	-3.967	-3.866	-0.001	-0.003	-0.096	0.000
6	A	35	ILE	0	-0.007	0.003	8.362	2.195	2.195	0.000	0.000	0.000	0.000
7	A	36	GLU	-1	-0.839	-0.911	12.146	-38.474	-38.474	0.000	0.000	0.000	0.000
8	A	37	GLY	0	-0.010	-0.021	13.943	1.306	1.306	0.000	0.000	0.000	0.000
9	A	38	ASP	-1	-0.871	-0.907	16.954	-25.576	-25.576	0.000	0.000	0.000	0.000
10	A	39	LEU	0	0.019	0.011	17.369	0.218	0.218	0.000	0.000	0.000	0.000
11	A	40	VAL	0	-0.011	0.011	10.850	-0.409	-0.409	0.000	0.000	0.000	0.000
12	A	41	LEU	0	0.019	0.017	13.468	0.360	0.360	0.000	0.000	0.000	0.000
13	A	42	GLY	0	0.059	0.030	9.779	-2.847	-2.847	0.000	0.000	0.000	0.000
14	A	43	GLY	0	-0.003	-0.006	9.432	4.160	4.160	0.000	0.000	0.000	0.000
15	A	44	LEU	0	0.001	0.002	8.383	-5.538	-5.538	0.000	0.000	0.000	0.000
16	A	45	PHE	0	0.053	0.022	10.388	4.686	4.686	0.000	0.000	0.000	0.000
17	A	46	PRO	0	-0.054	0.005	10.318	-5.126	-5.126	0.000	0.000	0.000	0.000
18	A	47	ILE	0	0.029	0.011	9.106	3.446	3.446	0.000	0.000	0.000	0.000
19	A	48	ASN	0	-0.052	-0.032	7.792	4.947	4.947	0.000	0.000	0.000	0.000
20	A	49	GLU	-1	-0.864	-0.939	10.990	-34.733	-34.733	0.000	0.000	0.000	0.000
21	A	50	LYS	1	0.914	0.962	11.965	31.231	31.231	0.000	0.000	0.000	0.000
22	A	51	GLY	0	0.024	0.032	11.975	1.950	1.950	0.000	0.000	0.000	0.000
23	A	52	THR	0	-0.066	-0.039	12.762	2.963	2.963	0.000	0.000	0.000	0.000
24	A	53	GLY	0	0.011	-0.007	15.404	-0.615	-0.615	0.000	0.000	0.000	0.000
25	A	54	THR	0	-0.027	-0.021	14.388	0.164	0.164	0.000	0.000	0.000	0.000
26	A	55	GLU	-1	-0.838	-0.893	10.445	-44.219	-44.219	0.000	0.000	0.000	0.000
27	A	56	GLU	-1	-0.870	-0.928	6.406	-68.367	-68.367	0.000	0.000	0.000	0.000
28	A	57	CYS	0	-0.146	-0.066	6.536	-0.890	-0.890	0.000	0.000	0.000	0.000
29	A	58	GLY	0	0.060	0.033	9.044	0.318	0.318	0.000	0.000	0.000	0.000
30	A	59	ARG	1	0.891	0.957	10.759	30.676	30.676	0.000	0.000	0.000	0.000
31	A	60	ILE	0	0.052	0.034	9.982	-1.371	-1.371	0.000	0.000	0.000	0.000
32	A	61	ASN	0	-0.001	0.014	13.091	4.271	4.271	0.000	0.000	0.000	0.000
33	A	62	GLU	-1	-0.859	-0.938	15.388	-31.371	-31.371	0.000	0.000	0.000	0.000
34	A	63	ASP	-1	-0.827	-0.910	17.734	-27.718	-27.718	0.000	0.000	0.000	0.000
35	A	64	ARG	1	0.763	0.851	18.228	26.426	26.426	0.000	0.000	0.000	0.000
36	A	65	GLY	0	0.022	0.022	14.158	-1.140	-1.140	0.000	0.000	0.000	0.000
37	A	66	ILE	0	-0.031	-0.019	12.447	-0.489	-0.489	0.000	0.000	0.000	0.000
38	A	67	GLN	0	-0.023	-0.025	15.233	0.395	0.395	0.000	0.000	0.000	0.000
39	A	68	ARG	1	0.837	0.903	16.278	31.421	31.421	0.000	0.000	0.000	0.000
40	A	69	LEU	0	-0.005	0.009	10.618	-0.032	-0.032	0.000	0.000	0.000	0.000
41	A	70	GLU	-1	-0.736	-0.854	14.134	-36.471	-36.471	0.000	0.000	0.000	0.000
42	A	71	ALA	0	-0.003	0.006	16.841	1.337	1.337	0.000	0.000	0.000	0.000
43	A	72	MET	0	-0.018	0.001	13.271	0.565	0.565	0.000	0.000	0.000	0.000
44	A	73	LEU	0	-0.030	-0.016	12.777	0.262	0.262	0.000	0.000	0.000	0.000
45	A	74	PHE	0	0.012	0.006	16.719	1.355	1.355	0.000	0.000	0.000	0.000
46	A	75	ALA	0	0.017	0.001	19.737	1.066	1.066	0.000	0.000	0.000	0.000
47	A	76	ILE	0	0.009	0.003	15.862	0.921	0.921	0.000	0.000	0.000	0.000
48	A	77	ASP	-1	-0.825	-0.878	19.120	-29.203	-29.203	0.000	0.000	0.000	0.000
49	A	78	GLU	-1	-0.933	-0.964	21.144	-21.785	-21.785	0.000	0.000	0.000	0.000
50	A	79	ILE	0	0.017	0.013	21.004	0.665	0.665	0.000	0.000	0.000	0.000
51	A	80	ASN	0	-0.066	-0.040	18.671	0.994	0.994	0.000	0.000	0.000	0.000
52	A	81	LYS	1	0.793	0.889	23.070	24.025	24.025	0.000	0.000	0.000	0.000
53	A	82	ASP	-1	-0.841	-0.910	26.402	-19.251	-19.251	0.000	0.000	0.000	0.000
54	A	83	ASP	-1	-0.917	-0.959	28.349	-18.906	-18.906	0.000	0.000	0.000	0.000
55	A	84	TYR	0	-0.106	-0.062	30.739	0.619	0.619	0.000	0.000	0.000	0.000
56	A	85	LEU	0	-0.077	-0.030	25.603	0.190	0.190	0.000	0.000	0.000	0.000
57	A	86	LEU	0	0.007	-0.002	22.286	-0.659	-0.659	0.000	0.000	0.000	0.000
58	A	87	PRO	0	0.058	0.057	25.681	-0.523	-0.523	0.000	0.000	0.000	0.000
59	A	88	GLY	0	-0.023	-0.025	27.107	0.360	0.360	0.000	0.000	0.000	0.000
60	A	89	VAL	0	-0.066	-0.043	21.663	-0.297	-0.297	0.000	0.000	0.000	0.000
61	A	90	LYS	1	0.842	0.916	16.882	30.831	30.831	0.000	0.000	0.000	0.000
62	A	91	LEU	0	0.058	0.020	17.600	-0.988	-0.988	0.000	0.000	0.000	0.000
63	A	92	GLY	0	0.013	0.009	14.322	0.144	0.144	0.000	0.000	0.000	0.000
64	A	93	VAL	0	-0.043	-0.029	10.969	0.424	0.424	0.000	0.000	0.000	0.000
66	A	95	ILE	0	-0.031	-0.010	7.536	0.805	0.805	0.000	0.000	0.000	0.000
68	A	97	ASP	-1	-0.738	-0.874	5.118	-56.380	-56.380	0.000	0.000	0.000	0.000
69	A	98	THR	0	0.010	-0.024	6.167	-4.136	-4.136	0.000	0.000	0.000	0.000
70	A	100	SER	0	0.015	-0.006	9.601	4.314	4.314	0.000	0.000	0.000	0.000
71	A	101	ARG	1	0.821	0.887	8.660	60.167	60.167	0.000	0.000	0.000	0.000
72	A	102	ASP	-1	-0.861	-0.937	11.604	-40.263	-40.263	0.000	0.000	0.000	0.000
73	A	103	THR	0	0.024	0.004	11.989	-2.715	-2.715	0.000	0.000	0.000	0.000
75	A	105	ALA	0	0.027	0.010	7.149	-6.244	-6.244	0.000	0.000	0.000	0.000
76	A	106	LEU	0	-0.016	0.015	8.851	-1.770	-1.770	0.000	0.000	0.000	0.000
80	A	110	LEU	0	0.004	0.008	6.037	4.637	4.637	0.000	0.000	0.000	0.000
83	A	113	VAL	0	0.028	0.019	8.143	3.869	3.869	0.000	0.000	0.000	0.000
84	A	114	ARG	1	0.850	0.918	5.336	67.251	67.251	0.000	0.000	0.000	0.000
85	A	115	ALA	0	-0.025	-0.011	9.550	1.605	1.605	0.000	0.000	0.000	0.000
86	A	116	SER	0	-0.082	-0.043	11.601	2.883	2.883	0.000	0.000	0.000	0.000
87	A	117	LEU	-1	-0.950	-0.947	11.653	-33.601	-33.601	0.000	0.000	0.000	0.000
88	A	138	ILE	0	-0.006	-0.013	6.493	0.346	0.346	0.000	0.000	0.000	0.000
89	A	139	PRO	0	0.005	0.008	6.989	-5.032	-5.032	0.000	0.000	0.000	0.000
90	A	140	LEU	0	0.021	0.002	7.943	4.318	4.318	0.000	0.000	0.000	0.000
91	A	141	LEU	0	0.043	0.017	10.133	-1.346	-1.346	0.000	0.000	0.000	0.000
92	A	142	ILE	0	-0.051	-0.019	9.147	0.223	0.223	0.000	0.000	0.000	0.000
93	A	143	ALA	0	0.013	0.002	12.826	1.425	1.425	0.000	0.000	0.000	0.000
94	A	144	GLY	0	0.025	0.005	14.985	1.953	1.953	0.000	0.000	0.000	0.000
95	A	145	VAL	0	-0.045	-0.017	11.937	-2.206	-2.206	0.000	0.000	0.000	0.000
96	A	146	ILE	0	0.016	0.011	13.863	2.059	2.059	0.000	0.000	0.000	0.000
97	A	147	GLY	0	0.003	0.000	13.995	-2.897	-2.897	0.000	0.000	0.000	0.000
98	A	148	GLY	0	0.059	0.029	14.475	0.761	0.761	0.000	0.000	0.000	0.000
99	A	149	SER	0	0.015	-0.008	15.189	2.462	2.462	0.000	0.000	0.000	0.000
100	A	150	TYR	0	0.013	0.007	15.590	2.642	2.642	0.000	0.000	0.000	0.000
101	A	151	SER	0	0.073	0.020	17.853	-0.850	-0.850	0.000	0.000	0.000	0.000
102	A	152	SER	0	0.052	0.036	18.018	-0.068	-0.068	0.000	0.000	0.000	0.000
103	A	153	VAL	0	-0.008	-0.009	13.468	-0.590	-0.590	0.000	0.000	0.000	0.000
104	A	154	SER	0	-0.017	-0.016	15.091	-1.745	-1.745	0.000	0.000	0.000	0.000
105	A	155	ILE	0	0.016	0.019	17.257	0.272	0.272	0.000	0.000	0.000	0.000
106	A	156	GLN	0	-0.008	-0.010	13.905	-0.035	-0.035	0.000	0.000	0.000	0.000
107	A	157	VAL	0	-0.015	0.001	11.724	-0.577	-0.577	0.000	0.000	0.000	0.000
108	A	158	ALA	0	0.034	0.024	13.960	0.444	0.444	0.000	0.000	0.000	0.000
109	A	159	ASN	0	-0.062	-0.047	16.609	2.391	2.391	0.000	0.000	0.000	0.000
110	A	160	LEU	0	-0.003	0.013	10.673	1.066	1.066	0.000	0.000	0.000	0.000
111	A	161	LEU	0	0.020	-0.005	11.917	0.532	0.532	0.000	0.000	0.000	0.000
112	A	162	ARG	1	0.831	0.926	15.518	25.916	25.916	0.000	0.000	0.000	0.000
113	A	163	LEU	0	-0.072	-0.034	16.620	1.541	1.541	0.000	0.000	0.000	0.000
114	A	164	PHE	0	0.017	0.007	14.481	0.313	0.313	0.000	0.000	0.000	0.000
115	A	165	GLN	0	-0.097	-0.037	17.299	0.360	0.360	0.000	0.000	0.000	0.000
116	A	166	ILE	0	0.042	0.026	13.197	0.617	0.617	0.000	0.000	0.000	0.000
117	A	167	PRO	0	-0.026	-0.014	17.149	-0.046	-0.046	0.000	0.000	0.000	0.000
118	A	168	GLN	0	-0.023	-0.026	15.920	-1.488	-1.488	0.000	0.000	0.000	0.000
119	A	169	ILE	0	0.011	0.007	17.828	1.704	1.704	0.000	0.000	0.000	0.000
120	A	170	SER	0	-0.013	-0.003	18.332	-1.040	-1.040	0.000	0.000	0.000	0.000
121	A	171	TYR	0	0.032	0.002	14.699	1.814	1.814	0.000	0.000	0.000	0.000
122	A	172	ALA	0	-0.034	-0.034	19.958	0.683	0.683	0.000	0.000	0.000	0.000
123	A	173	SER	0	-0.025	0.014	19.892	-0.045	-0.045	0.000	0.000	0.000	0.000
124	A	174	THR	0	0.040	0.013	22.164	0.019	0.019	0.000	0.000	0.000	0.000
125	A	175	SER	0	-0.012	-0.014	24.395	0.991	0.991	0.000	0.000	0.000	0.000
126	A	176	ALA	0	0.064	0.024	26.279	-0.257	-0.257	0.000	0.000	0.000	0.000
127	A	177	LYS	1	0.901	0.953	25.136	23.823	23.823	0.000	0.000	0.000	0.000
128	A	178	LEU	0	-0.024	-0.008	20.695	0.002	0.002	0.000	0.000	0.000	0.000
129	A	179	SER	0	0.008	-0.021	24.878	-0.395	-0.395	0.000	0.000	0.000	0.000
130	A	180	ASP	-1	-0.827	-0.886	27.152	-20.348	-20.348	0.000	0.000	0.000	0.000
131	A	181	LYS	1	0.783	0.877	25.159	22.315	22.315	0.000	0.000	0.000	0.000
132	A	182	SER	0	-0.085	-0.052	27.979	0.082	0.082	0.000	0.000	0.000	0.000
133	A	183	ARG	1	0.902	0.962	23.721	22.393	22.393	0.000	0.000	0.000	0.000
134	A	184	TYR	0	0.008	-0.013	20.655	-0.668	-0.668	0.000	0.000	0.000	0.000
135	A	185	ASP	-1	-0.843	-0.930	23.454	-23.847	-23.847	0.000	0.000	0.000	0.000
136	A	186	TYR	0	-0.017	0.001	20.280	0.782	0.782	0.000	0.000	0.000	0.000
137	A	187	PHE	0	0.016	0.010	19.103	-1.020	-1.020	0.000	0.000	0.000	0.000
138	A	188	ALA	0	0.026	0.027	21.670	1.465	1.465	0.000	0.000	0.000	0.000
139	A	189	ARG	1	0.711	0.830	21.996	22.163	22.163	0.000	0.000	0.000	0.000
140	A	190	THR	0	0.006	-0.003	23.418	0.828	0.828	0.000	0.000	0.000	0.000
141	A	191	VAL	0	-0.029	-0.008	24.409	0.530	0.530	0.000	0.000	0.000	0.000
142	A	192	PRO	0	0.003	0.017	27.018	-0.105	-0.105	0.000	0.000	0.000	0.000
143	A	193	PRO	0	0.027	0.019	28.595	-0.656	-0.656	0.000	0.000	0.000	0.000
144	A	194	ASP	-1	-0.739	-0.884	27.878	-21.515	-21.515	0.000	0.000	0.000	0.000
145	A	195	PHE	0	-0.005	0.005	30.991	0.497	0.497	0.000	0.000	0.000	0.000
146	A	196	TYR	0	0.001	0.003	33.523	0.695	0.695	0.000	0.000	0.000	0.000
147	A	197	GLN	0	-0.022	-0.018	28.610	0.587	0.587	0.000	0.000	0.000	0.000
148	A	198	ALA	0	0.025	0.001	33.678	0.365	0.365	0.000	0.000	0.000	0.000
149	A	199	LYS	1	0.813	0.910	35.503	16.712	16.712	0.000	0.000	0.000	0.000
150	A	200	ALA	0	0.040	0.030	36.354	0.416	0.416	0.000	0.000	0.000	0.000
151	A	201	MET	0	-0.044	-0.021	33.581	0.177	0.177	0.000	0.000	0.000	0.000
152	A	202	ALA	0	-0.003	-0.001	37.843	0.375	0.375	0.000	0.000	0.000	0.000
153	A	203	GLU	-1	-0.822	-0.895	40.893	-14.305	-14.305	0.000	0.000	0.000	0.000
154	A	204	ILE	0	0.005	0.003	38.322	0.380	0.380	0.000	0.000	0.000	0.000
155	A	205	LEU	0	-0.024	-0.016	39.843	0.326	0.326	0.000	0.000	0.000	0.000
156	A	206	ARG	1	0.817	0.899	43.471	13.326	13.326	0.000	0.000	0.000	0.000
157	A	207	PHE	0	-0.012	0.006	45.763	0.375	0.375	0.000	0.000	0.000	0.000
158	A	208	PHE	0	0.010	-0.002	43.686	0.275	0.275	0.000	0.000	0.000	0.000
159	A	209	ASN	0	-0.028	0.006	47.609	0.168	0.168	0.000	0.000	0.000	0.000
160	A	210	TRP	0	0.056	0.030	41.545	-0.026	-0.026	0.000	0.000	0.000	0.000
161	A	211	THR	0	0.011	-0.008	45.441	-0.296	-0.296	0.000	0.000	0.000	0.000
162	A	212	TYR	0	-0.039	-0.004	46.133	0.021	0.021	0.000	0.000	0.000	0.000
163	A	213	VAL	0	0.006	0.018	40.865	-0.006	-0.006	0.000	0.000	0.000	0.000
164	A	214	SER	0	0.023	0.015	38.753	0.166	0.166	0.000	0.000	0.000	0.000
165	A	215	THR	0	-0.062	-0.031	35.537	-0.139	-0.139	0.000	0.000	0.000	0.000
166	A	216	VAL	0	-0.005	0.001	30.600	-0.004	-0.004	0.000	0.000	0.000	0.000
167	A	217	ALA	0	0.011	0.006	29.757	-0.238	-0.238	0.000	0.000	0.000	0.000
168	A	218	SER	0	-0.053	-0.059	24.243	0.150	0.150	0.000	0.000	0.000	0.000
169	A	219	GLU	-1	-0.771	-0.840	23.277	-25.343	-25.343	0.000	0.000	0.000	0.000
170	A	220	GLY	0	-0.010	-0.013	22.572	-1.296	-1.296	0.000	0.000	0.000	0.000
171	A	221	ASP	-1	-0.869	-0.958	21.642	-26.172	-26.172	0.000	0.000	0.000	0.000
172	A	222	TYR	0	-0.080	-0.018	23.236	0.437	0.437	0.000	0.000	0.000	0.000
173	A	223	GLY	0	0.058	0.033	25.006	0.760	0.760	0.000	0.000	0.000	0.000
174	A	224	GLU	-1	-0.827	-0.890	26.989	-21.520	-21.520	0.000	0.000	0.000	0.000
175	A	225	THR	0	0.035	-0.002	27.633	0.592	0.592	0.000	0.000	0.000	0.000
176	A	226	GLY	0	0.043	0.026	29.292	0.633	0.633	0.000	0.000	0.000	0.000
177	A	227	ILE	0	-0.026	-0.022	30.927	0.693	0.693	0.000	0.000	0.000	0.000
178	A	228	GLU	-1	-0.925	-0.963	31.340	-19.191	-19.191	0.000	0.000	0.000	0.000
179	A	229	ALA	0	-0.012	-0.003	33.881	0.639	0.639	0.000	0.000	0.000	0.000
180	A	230	PHE	0	0.024	0.001	35.160	0.597	0.597	0.000	0.000	0.000	0.000
181	A	231	GLU	-1	-0.837	-0.928	36.994	-16.586	-16.586	0.000	0.000	0.000	0.000
182	A	232	GLN	0	-0.088	-0.031	38.094	0.745	0.745	0.000	0.000	0.000	0.000
183	A	233	GLU	-1	-0.771	-0.873	38.618	-15.164	-15.164	0.000	0.000	0.000	0.000
184	A	234	ALA	0	0.005	-0.001	40.988	0.402	0.402	0.000	0.000	0.000	0.000
185	A	235	ARG	1	0.924	0.962	41.337	15.318	15.318	0.000	0.000	0.000	0.000
186	A	236	LEU	0	-0.017	-0.009	43.251	0.401	0.401	0.000	0.000	0.000	0.000
187	A	237	ARG	1	0.782	0.882	42.626	14.981	14.981	0.000	0.000	0.000	0.000
188	A	238	ASN	0	-0.035	-0.013	47.370	0.100	0.100	0.000	0.000	0.000	0.000
189	A	239	ILE	0	-0.030	-0.007	43.656	0.168	0.168	0.000	0.000	0.000	0.000
190	A	240	SER	0	-0.071	-0.049	45.413	-0.102	-0.102	0.000	0.000	0.000	0.000
191	A	241	ILE	0	0.005	-0.008	39.599	-0.060	-0.060	0.000	0.000	0.000	0.000
192	A	242	ALA	0	-0.008	0.004	42.747	0.179	0.179	0.000	0.000	0.000	0.000
193	A	243	THR	0	-0.042	-0.046	38.501	0.323	0.323	0.000	0.000	0.000	0.000
194	A	244	ALA	0	0.060	0.034	36.854	-0.057	-0.057	0.000	0.000	0.000	0.000
195	A	245	GLU	-1	-0.813	-0.876	33.490	-17.723	-17.723	0.000	0.000	0.000	0.000
196	A	246	LYS	1	0.859	0.916	29.762	19.985	19.985	0.000	0.000	0.000	0.000
197	A	247	VAL	0	0.010	0.004	26.505	0.097	0.097	0.000	0.000	0.000	0.000
198	A	248	GLY	0	0.017	-0.001	23.347	-0.377	-0.377	0.000	0.000	0.000	0.000
199	A	249	ARG	1	0.798	0.874	15.647	34.414	34.414	0.000	0.000	0.000	0.000
200	A	250	SER	0	-0.027	-0.027	22.456	0.200	0.200	0.000	0.000	0.000	0.000
201	A	251	ASN	0	0.003	-0.021	23.947	0.026	0.026	0.000	0.000	0.000	0.000
202	A	252	ILE	0	-0.008	0.007	26.501	0.783	0.783	0.000	0.000	0.000	0.000
203	A	253	ARG	1	0.824	0.928	25.795	22.943	22.943	0.000	0.000	0.000	0.000
204	A	254	LYS	1	0.842	0.928	28.872	18.084	18.084	0.000	0.000	0.000	0.000
205	A	255	SER	0	0.031	0.006	28.784	-0.379	-0.379	0.000	0.000	0.000	0.000
206	A	256	TYR	0	0.116	0.045	23.897	0.892	0.892	0.000	0.000	0.000	0.000
207	A	257	ASP	-1	-0.817	-0.919	30.096	-19.001	-19.001	0.000	0.000	0.000	0.000
208	A	258	SER	0	-0.060	-0.039	32.783	0.878	0.878	0.000	0.000	0.000	0.000
209	A	259	VAL	0	-0.009	0.006	31.376	0.398	0.398	0.000	0.000	0.000	0.000
210	A	260	ILE	0	0.005	-0.002	33.275	0.505	0.505	0.000	0.000	0.000	0.000
211	A	261	ARG	1	0.933	0.968	35.237	17.437	17.437	0.000	0.000	0.000	0.000
212	A	262	GLU	-1	-0.851	-0.922	37.489	-15.331	-15.331	0.000	0.000	0.000	0.000
213	A	263	LEU	0	-0.024	-0.013	35.264	0.343	0.343	0.000	0.000	0.000	0.000
214	A	264	LEU	0	-0.024	-0.016	39.472	0.407	0.407	0.000	0.000	0.000	0.000
215	A	265	GLN	0	-0.093	-0.038	41.553	0.441	0.441	0.000	0.000	0.000	0.000
216	A	266	LYS	1	0.854	0.940	42.691	14.672	14.672	0.000	0.000	0.000	0.000
217	A	267	PRO	0	0.059	0.034	44.414	-0.077	-0.077	0.000	0.000	0.000	0.000
218	A	268	ASN	0	-0.014	-0.025	45.978	-0.095	-0.095	0.000	0.000	0.000	0.000
219	A	269	ALA	0	-0.015	0.004	42.806	0.085	0.085	0.000	0.000	0.000	0.000
220	A	270	ARG	1	0.932	0.963	42.406	12.802	12.802	0.000	0.000	0.000	0.000
221	A	271	VAL	0	0.018	0.028	40.720	-0.234	-0.234	0.000	0.000	0.000	0.000
222	A	272	VAL	0	-0.002	-0.005	35.583	0.036	0.036	0.000	0.000	0.000	0.000
223	A	273	VAL	0	0.018	0.012	35.158	-0.307	-0.307	0.000	0.000	0.000	0.000
224	A	274	LEU	0	-0.040	-0.019	30.842	-0.274	-0.274	0.000	0.000	0.000	0.000
225	A	275	PHE	0	0.042	0.015	28.361	-0.073	-0.073	0.000	0.000	0.000	0.000
226	A	276	MET	0	-0.012	-0.002	26.374	-0.330	-0.330	0.000	0.000	0.000	0.000
227	A	277	ARG	1	0.810	0.900	16.644	32.168	32.168	0.000	0.000	0.000	0.000
228	A	278	SER	0	0.036	0.019	20.166	0.534	0.534	0.000	0.000	0.000	0.000
229	A	279	ASP	-1	-0.810	-0.901	18.005	-31.332	-31.332	0.000	0.000	0.000	0.000
230	A	280	ASP	-1	-0.819	-0.898	20.715	-26.433	-26.433	0.000	0.000	0.000	0.000
231	A	281	SER	0	-0.009	-0.027	23.629	1.416	1.416	0.000	0.000	0.000	0.000
232	A	282	ARG	1	0.896	0.963	22.394	25.408	25.408	0.000	0.000	0.000	0.000
233	A	283	GLU	-1	-0.889	-0.944	23.205	-23.535	-23.535	0.000	0.000	0.000	0.000
234	A	284	LEU	0	-0.016	-0.006	25.973	0.822	0.822	0.000	0.000	0.000	0.000
235	A	285	ILE	0	0.035	0.022	28.834	0.774	0.774	0.000	0.000	0.000	0.000
236	A	286	ALA	0	0.003	0.002	27.235	0.636	0.636	0.000	0.000	0.000	0.000
237	A	287	ALA	0	-0.011	-0.012	29.304	0.604	0.604	0.000	0.000	0.000	0.000
238	A	288	ALA	0	-0.010	-0.004	31.425	0.638	0.638	0.000	0.000	0.000	0.000
239	A	289	SER	0	-0.023	-0.011	32.124	0.793	0.793	0.000	0.000	0.000	0.000
240	A	290	ARG	1	0.812	0.908	26.924	21.453	21.453	0.000	0.000	0.000	0.000
241	A	291	ALA	0	-0.026	-0.010	34.185	0.429	0.429	0.000	0.000	0.000	0.000
242	A	292	ASN	0	-0.064	-0.026	37.020	0.456	0.456	0.000	0.000	0.000	0.000
243	A	293	ALA	0	-0.016	0.000	37.310	0.403	0.403	0.000	0.000	0.000	0.000
244	A	294	SER	0	-0.007	-0.009	37.945	-0.483	-0.483	0.000	0.000	0.000	0.000
245	A	295	PHE	0	0.014	-0.005	37.738	0.325	0.325	0.000	0.000	0.000	0.000
246	A	296	THR	0	-0.023	-0.003	38.987	-0.092	-0.092	0.000	0.000	0.000	0.000
247	A	297	TRP	0	0.004	-0.018	34.440	-0.156	-0.156	0.000	0.000	0.000	0.000
248	A	298	VAL	0	0.018	0.011	36.221	0.119	0.119	0.000	0.000	0.000	0.000
249	A	299	ALA	0	0.000	-0.001	30.782	-0.185	-0.185	0.000	0.000	0.000	0.000
250	A	300	SER	0	0.062	0.010	28.115	0.321	0.321	0.000	0.000	0.000	0.000
251	A	301	ASP	-1	-0.746	-0.838	25.626	-24.168	-24.168	0.000	0.000	0.000	0.000
252	A	302	GLY	0	-0.039	-0.003	24.177	-0.898	-0.898	0.000	0.000	0.000	0.000
253	A	303	TRP	0	-0.007	-0.028	24.402	-0.765	-0.765	0.000	0.000	0.000	0.000
254	A	304	GLY	0	0.013	-0.005	26.744	-0.465	-0.465	0.000	0.000	0.000	0.000
255	A	305	ALA	0	-0.003	0.009	28.287	0.596	0.596	0.000	0.000	0.000	0.000
256	A	306	GLN	0	0.046	0.038	21.557	-0.264	-0.264	0.000	0.000	0.000	0.000
257	A	307	GLU	-1	-0.802	-0.903	26.567	-20.058	-20.058	0.000	0.000	0.000	0.000
258	A	308	SER	0	-0.066	-0.042	21.895	0.526	0.526	0.000	0.000	0.000	0.000
259	A	309	ILE	0	-0.053	-0.012	24.361	-0.425	-0.425	0.000	0.000	0.000	0.000
260	A	310	ILE	0	0.025	0.027	25.913	0.294	0.294	0.000	0.000	0.000	0.000
261	A	311	LYS	1	0.967	0.991	25.824	22.628	22.628	0.000	0.000	0.000	0.000
262	A	312	GLY	0	-0.086	-0.054	27.823	-0.772	-0.772	0.000	0.000	0.000	0.000
263	A	313	SER	0	-0.051	-0.024	30.009	0.038	0.038	0.000	0.000	0.000	0.000
264	A	314	GLU	-1	-0.790	-0.897	31.782	-18.887	-18.887	0.000	0.000	0.000	0.000
265	A	315	HIS	0	-0.007	-0.014	34.338	0.522	0.522	0.000	0.000	0.000	0.000
266	A	316	VAL	0	-0.034	-0.005	33.919	0.352	0.352	0.000	0.000	0.000	0.000
267	A	317	ALA	0	0.028	0.015	33.518	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	318	TYR	0	-0.017	0.002	35.569	-0.146	-0.146	0.000	0.000	0.000	0.000
269	A	319	GLY	0	0.009	0.009	38.495	0.302	0.302	0.000	0.000	0.000	0.000
270	A	320	ALA	0	-0.045	-0.010	35.063	0.134	0.134	0.000	0.000	0.000	0.000
271	A	321	ILE	0	-0.014	-0.007	36.862	0.107	0.107	0.000	0.000	0.000	0.000
272	A	322	THR	0	-0.044	-0.029	31.664	-0.095	-0.095	0.000	0.000	0.000	0.000
273	A	323	LEU	0	0.003	0.013	32.393	0.447	0.447	0.000	0.000	0.000	0.000
274	A	324	GLU	-1	-0.760	-0.875	26.551	-24.210	-24.210	0.000	0.000	0.000	0.000
275	A	325	LEU	0	-0.014	-0.012	26.585	0.768	0.768	0.000	0.000	0.000	0.000
276	A	326	ALA	0	-0.051	-0.025	30.331	0.080	0.080	0.000	0.000	0.000	0.000
277	A	327	SER	0	-0.042	-0.037	28.618	0.050	0.050	0.000	0.000	0.000	0.000
278	A	328	GLN	0	0.008	-0.008	30.713	0.492	0.492	0.000	0.000	0.000	0.000
279	A	329	PRO	0	0.020	0.024	28.935	-0.552	-0.552	0.000	0.000	0.000	0.000
280	A	330	VAL	0	0.057	0.013	26.230	0.703	0.703	0.000	0.000	0.000	0.000
281	A	331	ARG	1	0.967	0.983	27.978	17.782	17.782	0.000	0.000	0.000	0.000
282	A	332	GLN	0	0.008	0.005	27.866	0.375	0.375	0.000	0.000	0.000	0.000
283	A	333	PHE	0	0.032	0.028	20.285	-0.363	-0.363	0.000	0.000	0.000	0.000
284	A	334	ASP	-1	-0.797	-0.877	25.067	-22.088	-22.088	0.000	0.000	0.000	0.000
285	A	335	ARG	1	0.870	0.938	27.477	19.673	19.673	0.000	0.000	0.000	0.000
286	A	336	TYR	0	0.013	0.008	17.913	0.280	0.280	0.000	0.000	0.000	0.000
287	A	337	PHE	0	0.045	0.023	18.675	-0.747	-0.747	0.000	0.000	0.000	0.000
288	A	338	GLN	0	-0.023	-0.033	23.053	-0.164	-0.164	0.000	0.000	0.000	0.000
289	A	339	SER	0	-0.085	-0.034	24.153	0.382	0.382	0.000	0.000	0.000	0.000
290	A	340	LEU	0	-0.044	0.006	18.670	-0.433	-0.433	0.000	0.000	0.000	0.000
291	A	341	ASN	0	0.064	0.008	21.020	-0.151	-0.151	0.000	0.000	0.000	0.000
292	A	342	PRO	0	-0.031	-0.015	17.358	-1.076	-1.076	0.000	0.000	0.000	0.000
293	A	343	TYR	0	-0.048	-0.027	18.624	-0.527	-0.527	0.000	0.000	0.000	0.000
294	A	344	ASN	0	0.008	-0.005	21.302	-0.852	-0.852	0.000	0.000	0.000	0.000
295	A	345	ASN	0	-0.015	-0.010	16.224	-1.308	-1.308	0.000	0.000	0.000	0.000
296	A	346	HIS	0	-0.051	-0.032	15.288	-3.610	-3.610	0.000	0.000	0.000	0.000
297	A	347	ARG	1	0.795	0.863	13.070	30.799	30.799	0.000	0.000	0.000	0.000
298	A	348	ASN	0	0.027	0.003	11.186	-7.019	-7.019	0.000	0.000	0.000	0.000
299	A	349	PRO	0	-0.002	0.004	7.534	1.728	1.728	0.000	0.000	0.000	0.000
301	A	351	PHE	0	0.013	0.015	9.922	3.010	3.010	0.000	0.000	0.000	0.000
302	A	352	ARG	1	0.963	0.973	12.264	43.941	43.941	0.000	0.000	0.000	0.000
303	A	353	ASP	-1	-0.798	-0.876	8.623	-52.441	-52.441	0.000	0.000	0.000	0.000
304	A	354	PHE	0	0.001	0.003	12.209	2.219	2.219	0.000	0.000	0.000	0.000
305	A	355	TRP	0	0.074	0.030	14.544	1.631	1.631	0.000	0.000	0.000	0.000
306	A	356	GLU	-1	-0.881	-0.955	14.560	-33.488	-33.488	0.000	0.000	0.000	0.000
307	A	357	GLN	0	-0.077	-0.062	15.128	0.400	0.400	0.000	0.000	0.000	0.000
308	A	358	LYS	1	0.877	0.960	17.068	28.227	28.227	0.000	0.000	0.000	0.000
309	A	359	PHE	0	0.008	-0.003	19.762	1.566	1.566	0.000	0.000	0.000	0.000
310	A	360	GLN	0	-0.019	-0.013	20.352	0.406	0.406	0.000	0.000	0.000	0.000
311	A	361	CYS	0	-0.132	-0.058	19.509	1.965	1.965	0.000	0.000	0.000	0.000
312	A	362	SER	0	-0.047	-0.021	18.525	-1.467	-1.467	0.000	0.000	0.000	0.000
313	A	363	LEU	0	0.018	0.014	18.094	1.092	1.092	0.000	0.000	0.000	0.000
314	A	364	GLN	0	0.023	-0.005	15.874	1.993	1.993	0.000	0.000	0.000	0.000
315	A	365	ASN	0	0.011	0.006	12.432	-0.458	-0.458	0.000	0.000	0.000	0.000
316	A	366	LYS	1	0.950	0.971	15.575	28.144	28.144	0.000	0.000	0.000	0.000
317	A	367	ARG	1	0.902	0.965	17.834	29.550	29.550	0.000	0.000	0.000	0.000
318	A	368	ASN	0	0.046	0.045	21.074	1.047	1.047	0.000	0.000	0.000	0.000
319	A	369	HIS	0	0.079	0.042	19.594	0.468	0.468	0.000	0.000	0.000	0.000
320	A	370	ARG	1	0.866	0.906	23.296	22.088	22.088	0.000	0.000	0.000	0.000
321	A	371	ARG	1	0.884	0.945	23.623	24.166	24.166	0.000	0.000	0.000	0.000
322	A	372	VAL	0	-0.004	0.002	23.092	-1.076	-1.076	0.000	0.000	0.000	0.000
323	A	374	ASP	-1	-0.818	-0.916	23.424	-20.634	-20.634	0.000	0.000	0.000	0.000
324	A	375	LYS	1	0.902	0.954	25.283	20.765	20.765	0.000	0.000	0.000	0.000
325	A	376	HIS	0	0.010	-0.004	26.618	-0.793	-0.793	0.000	0.000	0.000	0.000
326	A	377	LEU	0	-0.040	-0.003	23.909	0.356	0.356	0.000	0.000	0.000	0.000
327	A	378	ALA	0	0.037	0.012	25.678	-0.685	-0.685	0.000	0.000	0.000	0.000
328	A	379	ILE	0	-0.007	0.012	20.824	-0.157	-0.157	0.000	0.000	0.000	0.000
329	A	380	ASP	-1	-0.797	-0.874	25.393	-20.346	-20.346	0.000	0.000	0.000	0.000
330	A	381	SER	0	0.024	0.000	28.689	-0.364	-0.364	0.000	0.000	0.000	0.000
331	A	382	SER	0	-0.116	-0.068	30.615	0.399	0.399	0.000	0.000	0.000	0.000
332	A	383	ASN	0	-0.057	-0.046	25.723	-0.926	-0.926	0.000	0.000	0.000	0.000
333	A	384	TYR	0	-0.066	-0.054	23.990	-1.568	-1.568	0.000	0.000	0.000	0.000
334	A	385	GLU	-1	-0.890	-0.938	26.181	-19.553	-19.553	0.000	0.000	0.000	0.000
335	A	386	GLN	0	-0.026	-0.015	25.173	-1.143	-1.143	0.000	0.000	0.000	0.000
336	A	387	GLU	-1	-0.710	-0.839	21.716	-26.631	-26.631	0.000	0.000	0.000	0.000
337	A	388	SER	0	0.028	0.006	24.324	-0.087	-0.087	0.000	0.000	0.000	0.000
338	A	389	LYS	1	0.775	0.866	22.592	25.366	25.366	0.000	0.000	0.000	0.000
339	A	390	ILE	0	-0.006	0.010	20.598	-0.762	-0.762	0.000	0.000	0.000	0.000
340	A	391	MET	0	0.011	0.026	23.055	-0.100	-0.100	0.000	0.000	0.000	0.000
341	A	392	PHE	0	0.015	0.007	23.660	0.070	0.070	0.000	0.000	0.000	0.000
342	A	393	VAL	0	-0.007	0.001	18.006	-0.441	-0.441	0.000	0.000	0.000	0.000
343	A	394	VAL	0	0.004	0.005	20.689	-0.393	-0.393	0.000	0.000	0.000	0.000
344	A	395	ASN	0	0.065	0.016	22.589	0.099	0.099	0.000	0.000	0.000	0.000
345	A	396	ALA	0	-0.008	0.007	20.156	0.435	0.435	0.000	0.000	0.000	0.000
346	A	397	VAL	0	-0.034	-0.023	17.477	-0.265	-0.265	0.000	0.000	0.000	0.000
347	A	398	TYR	0	0.047	0.012	20.014	0.394	0.394	0.000	0.000	0.000	0.000
348	A	399	ALA	0	0.027	0.025	23.583	0.390	0.390	0.000	0.000	0.000	0.000
349	A	400	MET	0	-0.006	0.002	18.198	0.248	0.248	0.000	0.000	0.000	0.000
350	A	401	ALA	0	0.025	0.013	21.604	0.157	0.157	0.000	0.000	0.000	0.000
351	A	402	HIS	-1	-0.832	-0.944	22.883	-20.215	-20.215	0.000	0.000	0.000	0.000
352	A	403	ALA	0	-0.037	-0.003	23.924	0.820	0.820	0.000	0.000	0.000	0.000
353	A	404	LEU	0	0.019	-0.001	19.608	0.613	0.613	0.000	0.000	0.000	0.000
354	A	405	HIS	0	0.021	0.023	24.334	0.209	0.209	0.000	0.000	0.000	0.000
355	A	406	LYS	1	0.843	0.924	27.302	19.178	19.178	0.000	0.000	0.000	0.000
356	A	407	MET	0	-0.003	0.018	24.549	0.402	0.402	0.000	0.000	0.000	0.000
357	A	408	GLN	0	0.023	-0.016	26.483	1.020	1.020	0.000	0.000	0.000	0.000
358	A	409	ARG	1	0.937	0.954	28.491	18.593	18.593	0.000	0.000	0.000	0.000
359	A	410	THR	0	-0.048	-0.028	31.343	0.784	0.784	0.000	0.000	0.000	0.000
360	A	411	LEU	0	-0.038	-0.024	27.924	0.437	0.437	0.000	0.000	0.000	0.000
361	A	412	CYS	0	-0.053	0.000	25.548	-0.078	-0.078	0.000	0.000	0.000	0.000
362	A	413	PRO	0	0.063	0.036	31.670	0.035	0.035	0.000	0.000	0.000	0.000
363	A	414	ASN	0	-0.042	-0.021	33.923	0.286	0.286	0.000	0.000	0.000	0.000
364	A	415	THR	0	-0.104	-0.051	31.177	0.064	0.064	0.000	0.000	0.000	0.000
365	A	416	THR	0	0.059	0.033	29.889	0.025	0.025	0.000	0.000	0.000	0.000
366	A	417	LYS	1	0.919	0.956	24.087	22.180	22.180	0.000	0.000	0.000	0.000
367	A	418	LEU	0	0.007	0.015	21.371	0.398	0.398	0.000	0.000	0.000	0.000
368	A	420	ASP	-1	-0.805	-0.913	27.083	-20.185	-20.185	0.000	0.000	0.000	0.000
369	A	421	ALA	0	-0.016	-0.008	27.429	-0.398	-0.398	0.000	0.000	0.000	0.000
370	A	422	MET	0	-0.012	-0.010	24.734	-0.141	-0.141	0.000	0.000	0.000	0.000
371	A	423	LYS	1	0.789	0.900	22.787	20.213	20.213	0.000	0.000	0.000	0.000
372	A	424	ILE	0	-0.015	0.001	21.660	-1.126	-1.126	0.000	0.000	0.000	0.000
373	A	425	LEU	0	0.020	0.014	19.252	0.761	0.761	0.000	0.000	0.000	0.000
374	A	426	ASP	-1	-0.819	-0.907	21.494	-22.398	-22.398	0.000	0.000	0.000	0.000
375	A	427	GLY	0	0.080	0.035	20.912	0.239	0.239	0.000	0.000	0.000	0.000
376	A	428	LYS	1	0.928	0.965	21.796	20.998	20.998	0.000	0.000	0.000	0.000
377	A	429	LYS	1	0.806	0.878	24.893	19.981	19.981	0.000	0.000	0.000	0.000
378	A	430	LEU	0	0.020	0.021	20.788	0.456	0.456	0.000	0.000	0.000	0.000
379	A	431	TYR	0	-0.044	-0.039	22.722	0.540	0.540	0.000	0.000	0.000	0.000
380	A	432	LYS	1	0.937	0.962	24.599	21.269	21.269	0.000	0.000	0.000	0.000
381	A	433	ASP	-1	-0.805	-0.882	28.330	-18.488	-18.488	0.000	0.000	0.000	0.000
382	A	434	TYR	0	-0.083	-0.042	26.756	0.724	0.724	0.000	0.000	0.000	0.000
383	A	435	LEU	0	0.011	0.009	22.399	0.143	0.143	0.000	0.000	0.000	0.000
384	A	436	LEU	0	-0.016	0.004	26.425	-0.045	-0.045	0.000	0.000	0.000	0.000
385	A	437	LYS	0	-0.049	-0.020	28.835	0.986	0.986	0.000	0.000	0.000	0.000
386	A	438	ILE	0	-0.037	-0.029	30.891	-0.065	-0.065	0.000	0.000	0.000	0.000
387	A	439	ASN	0	-0.001	0.001	28.505	-0.088	-0.088	0.000	0.000	0.000	0.000
388	A	440	PHE	0	0.002	0.003	32.073	0.009	0.009	0.000	0.000	0.000	0.000
389	A	441	THR	0	-0.037	-0.038	29.569	-0.710	-0.710	0.000	0.000	0.000	0.000
390	A	442	ALA	0	0.039	0.020	26.998	0.392	0.392	0.000	0.000	0.000	0.000
391	A	443	PRO	0	0.022	0.023	28.858	0.086	0.086	0.000	0.000	0.000	0.000
392	A	444	PHE	0	-0.072	-0.038	26.388	0.314	0.314	0.000	0.000	0.000	0.000
393	A	445	ASN	0	-0.034	-0.033	31.819	0.243	0.243	0.000	0.000	0.000	0.000
394	A	446	PRO	0	-0.018	0.007	33.622	0.275	0.275	0.000	0.000	0.000	0.000
395	A	447	ASN	0	0.019	0.010	36.204	0.649	0.649	0.000	0.000	0.000	0.000
396	A	448	LYS	1	0.835	0.898	38.248	15.105	15.105	0.000	0.000	0.000	0.000
397	A	449	ASP	-1	-0.758	-0.897	39.884	-14.922	-14.922	0.000	0.000	0.000	0.000
398	A	450	ALA	0	0.015	0.019	38.410	-0.491	-0.491	0.000	0.000	0.000	0.000
399	A	451	ASP	-1	-0.890	-0.943	36.571	-16.467	-16.467	0.000	0.000	0.000	0.000
400	A	452	SER	0	-0.072	-0.026	35.570	-0.410	-0.410	0.000	0.000	0.000	0.000
401	A	453	ILE	0	-0.057	-0.016	33.420	-0.348	-0.348	0.000	0.000	0.000	0.000
402	A	454	VAL	0	-0.002	0.014	26.944	-0.333	-0.333	0.000	0.000	0.000	0.000
403	A	455	LYS	1	0.967	0.976	30.116	17.622	17.622	0.000	0.000	0.000	0.000
404	A	456	PHE	0	-0.023	-0.001	24.480	-0.579	-0.579	0.000	0.000	0.000	0.000
405	A	457	ASP	-1	-0.832	-0.913	29.907	-18.546	-18.546	0.000	0.000	0.000	0.000
406	A	458	THR	0	-0.017	-0.019	31.164	-0.403	-0.403	0.000	0.000	0.000	0.000
407	A	459	PHE	0	-0.041	-0.015	30.441	-0.004	-0.004	0.000	0.000	0.000	0.000
408	A	460	GLY	0	0.025	0.026	26.939	-0.857	-0.857	0.000	0.000	0.000	0.000
409	A	461	ASP	-1	-0.776	-0.855	26.590	-22.700	-22.700	0.000	0.000	0.000	0.000
410	A	462	GLY	0	0.055	0.022	28.727	0.455	0.455	0.000	0.000	0.000	0.000
411	A	463	MET	0	0.002	-0.017	29.981	0.346	0.346	0.000	0.000	0.000	0.000
412	A	464	GLY	0	0.025	0.017	32.697	-0.431	-0.431	0.000	0.000	0.000	0.000
413	A	465	ARG	1	0.872	0.933	33.566	17.548	17.548	0.000	0.000	0.000	0.000
414	A	466	TYR	0	0.047	0.011	30.853	-0.580	-0.580	0.000	0.000	0.000	0.000
415	A	467	ASN	0	-0.011	0.019	33.051	1.255	1.255	0.000	0.000	0.000	0.000
416	A	468	VAL	0	0.029	0.011	34.472	-0.444	-0.444	0.000	0.000	0.000	0.000
417	A	469	PHE	0	0.014	-0.006	32.585	0.277	0.277	0.000	0.000	0.000	0.000
418	A	470	ASN	0	0.045	0.022	36.264	0.326	0.326	0.000	0.000	0.000	0.000
419	A	471	PHE	0	-0.030	0.000	32.872	-0.016	-0.016	0.000	0.000	0.000	0.000
420	A	472	GLN	0	-0.025	-0.026	36.630	0.491	0.491	0.000	0.000	0.000	0.000
421	A	473	ASN	0	0.013	-0.018	37.789	-0.165	-0.165	0.000	0.000	0.000	0.000
422	A	474	VAL	0	0.009	0.013	39.160	0.023	0.023	0.000	0.000	0.000	0.000
423	A	475	GLY	0	0.004	-0.012	41.305	0.456	0.456	0.000	0.000	0.000	0.000
424	A	476	GLY	0	-0.028	-0.002	41.294	-0.047	-0.047	0.000	0.000	0.000	0.000
425	A	477	LYS	1	0.901	0.956	36.310	16.195	16.195	0.000	0.000	0.000	0.000
426	A	478	TYR	0	-0.013	-0.012	34.326	0.211	0.211	0.000	0.000	0.000	0.000
427	A	479	SER	0	0.038	0.037	33.538	-0.263	-0.263	0.000	0.000	0.000	0.000
428	A	480	TYR	0	0.009	-0.006	29.212	0.532	0.532	0.000	0.000	0.000	0.000
429	A	481	LEU	0	0.015	0.029	34.678	-0.168	-0.168	0.000	0.000	0.000	0.000
430	A	482	LYS	1	0.845	0.915	36.669	16.475	16.475	0.000	0.000	0.000	0.000
431	A	483	VAL	0	0.030	0.008	38.045	0.358	0.358	0.000	0.000	0.000	0.000
432	A	484	GLY	0	0.034	0.008	39.584	0.462	0.462	0.000	0.000	0.000	0.000
433	A	485	HIS	0	-0.132	-0.070	37.299	-0.350	-0.350	0.000	0.000	0.000	0.000
434	A	486	TRP	0	0.001	0.013	37.533	0.181	0.181	0.000	0.000	0.000	0.000
435	A	487	ALA	0	-0.046	-0.029	37.705	-0.508	-0.508	0.000	0.000	0.000	0.000
436	A	488	GLU	-1	-0.872	-0.944	39.307	-15.609	-15.609	0.000	0.000	0.000	0.000
437	A	489	THR	0	-0.028	0.001	41.504	0.127	0.127	0.000	0.000	0.000	0.000
438	A	490	LEU	0	0.032	0.002	40.964	-0.341	-0.341	0.000	0.000	0.000	0.000
439	A	491	SER	0	-0.056	-0.023	42.684	0.400	0.400	0.000	0.000	0.000	0.000
440	A	492	LEU	0	-0.012	-0.033	42.726	-0.471	-0.471	0.000	0.000	0.000	0.000
441	A	493	ASP	-1	-0.834	-0.887	44.368	-13.158	-13.158	0.000	0.000	0.000	0.000
442	A	494	VAL	0	0.019	-0.017	45.530	-0.208	-0.208	0.000	0.000	0.000	0.000
443	A	495	ASN	0	-0.029	-0.006	47.426	0.075	0.075	0.000	0.000	0.000	0.000
444	A	496	SER	0	-0.030	-0.028	44.355	0.070	0.070	0.000	0.000	0.000	0.000
445	A	497	ILE	0	-0.060	-0.015	42.366	-0.427	-0.427	0.000	0.000	0.000	0.000
446	A	498	HIS	0	-0.019	-0.003	42.465	0.158	0.158	0.000	0.000	0.000	0.000
447	A	499	TRP	0	0.094	0.045	42.436	-0.623	-0.623	0.000	0.000	0.000	0.000
448	A	500	SER	0	-0.002	-0.003	41.671	0.309	0.309	0.000	0.000	0.000	0.000
449	A	501	ARG	1	0.877	0.921	42.927	14.189	14.189	0.000	0.000	0.000	0.000
450	A	502	ASN	0	0.018	0.023	47.004	0.206	0.206	0.000	0.000	0.000	0.000
451	A	503	SER	-1	-0.931	-0.962	47.343	-13.374	-13.374	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:30:ARG)