FMO DATABASE

FMODB ID: 4JG3N

Calculation Name: 3TXV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3TXV

Chain ID: A

ChEMBL ID:

UniProt ID: Q92UY3

Base Structure: X-ray

Registration Date: 2023-09-23

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	393
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6284595.963397
FMO2-HF: Nuclear repulsion	6136682.911379
FMO2-HF: Total energy	-147913.052019
FMO2-MP2: Total energy	-148345.62597

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:21:ARG)

Summations of interaction energy for fragment #1(A:21: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.
-178.216	-172.515	1.874	-3.484	-4.091	-0.017

Interaction energy analysis for fragmet #1(A:21:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.953 / q_NPA : 0.975

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	23	ILE	0	-0.078	-0.038	3.466	-7.365	-4.273	0.012	-1.679	-1.425	0.002
4	A	24	PRO	0	0.039	0.028	6.268	2.778	2.778	0.000	0.000	0.000	0.000
5	A	25	SER	0	-0.040	-0.060	9.607	0.032	0.032	0.000	0.000	0.000	0.000
6	A	26	ILE	0	0.023	0.000	12.781	1.303	1.303	0.000	0.000	0.000	0.000
7	A	27	CYS	0	-0.022	0.010	15.832	0.531	0.531	0.000	0.000	0.000	0.000
8	A	28	SER	0	0.000	-0.023	18.873	0.982	0.982	0.000	0.000	0.000	0.000
9	A	29	ALA	0	0.022	0.007	21.201	-0.327	-0.327	0.000	0.000	0.000	0.000
10	A	30	HIS	0	0.061	0.036	24.026	0.060	0.060	0.000	0.000	0.000	0.000
11	A	31	PRO	0	0.054	0.014	23.695	-0.576	-0.576	0.000	0.000	0.000	0.000
12	A	32	LEU	0	-0.001	-0.004	24.171	-0.311	-0.311	0.000	0.000	0.000	0.000
13	A	33	VAL	0	0.013	0.009	19.748	-0.387	-0.387	0.000	0.000	0.000	0.000
14	A	34	ILE	0	0.009	0.010	19.249	-0.806	-0.806	0.000	0.000	0.000	0.000
15	A	35	GLU	-1	-0.726	-0.841	19.018	-13.093	-13.093	0.000	0.000	0.000	0.000
16	A	36	ALA	0	0.010	0.007	19.653	-0.528	-0.528	0.000	0.000	0.000	0.000
17	A	37	ALA	0	0.024	0.009	15.316	-0.805	-0.805	0.000	0.000	0.000	0.000
18	A	38	MET	0	-0.045	0.002	14.778	-1.171	-1.171	0.000	0.000	0.000	0.000
19	A	39	LEU	0	0.038	0.015	15.960	-0.892	-0.892	0.000	0.000	0.000	0.000
20	A	40	ARG	1	0.720	0.843	12.568	19.297	19.297	0.000	0.000	0.000	0.000
21	A	41	ALA	0	0.049	0.027	11.487	-0.717	-0.717	0.000	0.000	0.000	0.000
22	A	42	HIS	0	-0.009	-0.021	12.139	-2.881	-2.881	0.000	0.000	0.000	0.000
23	A	43	ARG	1	0.745	0.840	14.008	17.369	17.369	0.000	0.000	0.000	0.000
24	A	44	GLU	-1	-0.869	-0.908	8.957	-25.023	-25.023	0.000	0.000	0.000	0.000
25	A	45	LYS	1	0.844	0.935	8.807	18.944	18.944	0.000	0.000	0.000	0.000
26	A	46	ALA	0	0.012	-0.002	6.890	0.364	0.364	0.000	0.000	0.000	0.000
27	A	47	PRO	0	0.027	0.009	6.529	2.799	2.799	0.000	0.000	0.000	0.000
28	A	48	VAL	0	0.009	-0.003	9.359	-0.992	-0.992	0.000	0.000	0.000	0.000
29	A	49	LEU	0	-0.033	0.009	9.900	0.443	0.443	0.000	0.000	0.000	0.000
30	A	50	ILE	0	-0.009	-0.005	11.922	0.722	0.722	0.000	0.000	0.000	0.000
31	A	51	GLU	-1	-0.735	-0.827	13.982	-20.239	-20.239	0.000	0.000	0.000	0.000
32	A	52	ALA	0	-0.007	0.005	17.714	0.549	0.549	0.000	0.000	0.000	0.000
33	A	53	THR	0	0.000	-0.005	21.464	0.067	0.067	0.000	0.000	0.000	0.000
34	A	54	CYS	0	0.012	0.008	23.631	0.477	0.477	0.000	0.000	0.000	0.000
35	A	55	ASN	0	0.035	-0.001	26.217	0.215	0.215	0.000	0.000	0.000	0.000
36	A	56	GLN	0	0.017	0.036	23.101	0.240	0.240	0.000	0.000	0.000	0.000
37	A	57	VAL	0	0.013	0.022	24.541	0.245	0.245	0.000	0.000	0.000	0.000
38	A	58	ASN	0	0.016	-0.004	26.844	-0.042	-0.042	0.000	0.000	0.000	0.000
39	A	59	GLN	0	0.048	0.002	29.220	-0.157	-0.157	0.000	0.000	0.000	0.000
40	A	60	ASP	-1	-0.804	-0.873	32.176	-8.624	-8.624	0.000	0.000	0.000	0.000
41	A	61	GLY	0	0.012	0.013	32.315	0.250	0.250	0.000	0.000	0.000	0.000
42	A	62	GLY	0	-0.010	-0.002	30.692	-0.201	-0.201	0.000	0.000	0.000	0.000
43	A	63	TYR	0	-0.060	-0.035	26.944	0.246	0.246	0.000	0.000	0.000	0.000
44	A	64	THR	0	-0.040	-0.050	28.245	0.032	0.032	0.000	0.000	0.000	0.000
45	A	65	GLY	0	-0.008	0.019	31.580	0.098	0.098	0.000	0.000	0.000	0.000
46	A	66	MET	0	-0.050	-0.022	27.948	-0.164	-0.164	0.000	0.000	0.000	0.000
47	A	67	THR	0	0.006	-0.023	29.529	-0.200	-0.200	0.000	0.000	0.000	0.000
48	A	68	PRO	0	0.006	-0.006	24.325	-0.171	-0.171	0.000	0.000	0.000	0.000
49	A	69	GLU	-1	-0.780	-0.866	24.826	-11.943	-11.943	0.000	0.000	0.000	0.000
50	A	70	ASP	-1	-0.798	-0.856	26.823	-10.247	-10.247	0.000	0.000	0.000	0.000
51	A	71	PHE	0	0.021	0.002	20.219	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	72	THR	0	0.001	-0.005	21.683	-0.629	-0.629	0.000	0.000	0.000	0.000
53	A	73	ARG	1	0.765	0.851	23.295	10.368	10.368	0.000	0.000	0.000	0.000
54	A	74	PHE	0	-0.040	-0.010	24.451	-0.017	-0.017	0.000	0.000	0.000	0.000
55	A	75	VAL	0	0.024	0.000	18.986	-0.080	-0.080	0.000	0.000	0.000	0.000
56	A	76	GLY	0	0.009	0.001	21.847	-0.403	-0.403	0.000	0.000	0.000	0.000
57	A	77	ALA	0	0.010	0.000	22.816	-0.058	-0.058	0.000	0.000	0.000	0.000
58	A	78	ILE	0	-0.106	-0.048	21.862	0.300	0.300	0.000	0.000	0.000	0.000
59	A	79	ALA	0	0.031	0.005	19.747	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	80	ASP	-1	-0.791	-0.871	21.478	-12.788	-12.788	0.000	0.000	0.000	0.000
61	A	81	ARG	1	0.786	0.892	24.267	12.309	12.309	0.000	0.000	0.000	0.000
62	A	82	ILE	0	-0.064	-0.036	20.284	0.246	0.246	0.000	0.000	0.000	0.000
63	A	83	GLU	-1	-0.899	-0.934	21.670	-13.248	-13.248	0.000	0.000	0.000	0.000
64	A	84	PHE	0	-0.024	-0.019	13.698	-1.000	-1.000	0.000	0.000	0.000	0.000
65	A	85	PRO	0	0.000	0.007	14.649	0.384	0.384	0.000	0.000	0.000	0.000
66	A	86	ARG	1	0.903	0.898	15.814	12.449	12.449	0.000	0.000	0.000	0.000
67	A	87	GLU	-1	-0.902	-0.959	13.883	-18.095	-18.095	0.000	0.000	0.000	0.000
68	A	88	LYS	1	0.790	0.913	10.936	22.501	22.501	0.000	0.000	0.000	0.000
69	A	89	ILE	0	-0.025	-0.006	12.184	-1.329	-1.329	0.000	0.000	0.000	0.000
70	A	90	LEU	0	-0.020	-0.006	8.475	0.213	0.213	0.000	0.000	0.000	0.000
71	A	91	LEU	0	0.037	0.023	13.057	0.098	0.098	0.000	0.000	0.000	0.000
72	A	92	GLY	0	0.035	-0.003	15.788	-0.466	-0.466	0.000	0.000	0.000	0.000
73	A	93	GLY	0	-0.019	-0.012	16.664	0.829	0.829	0.000	0.000	0.000	0.000
74	A	94	ASP	-1	-0.799	-0.904	18.781	-15.727	-15.727	0.000	0.000	0.000	0.000
75	A	95	HIS	1	0.759	0.830	20.336	13.784	13.784	0.000	0.000	0.000	0.000
76	A	96	LEU	0	-0.016	0.019	21.267	0.713	0.713	0.000	0.000	0.000	0.000
77	A	97	GLY	0	0.079	0.029	24.317	-0.123	-0.123	0.000	0.000	0.000	0.000
78	A	98	PRO	0	0.022	-0.007	27.513	0.092	0.092	0.000	0.000	0.000	0.000
79	A	99	ASN	0	0.004	0.010	28.589	0.461	0.461	0.000	0.000	0.000	0.000
80	A	100	PRO	0	-0.018	-0.014	29.422	0.238	0.238	0.000	0.000	0.000	0.000
81	A	101	TRP	0	-0.012	-0.026	30.900	0.185	0.185	0.000	0.000	0.000	0.000
82	A	102	LYS	1	0.932	0.977	31.163	9.873	9.873	0.000	0.000	0.000	0.000
83	A	103	HIS	0	-0.021	-0.007	35.527	0.064	0.064	0.000	0.000	0.000	0.000
84	A	104	LEU	0	-0.041	-0.006	38.453	0.253	0.253	0.000	0.000	0.000	0.000
85	A	105	PRO	0	0.032	0.008	39.026	-0.131	-0.131	0.000	0.000	0.000	0.000
86	A	106	ALA	0	0.023	0.007	36.809	-0.131	-0.131	0.000	0.000	0.000	0.000
87	A	107	ASP	-1	-0.854	-0.927	36.382	-8.451	-8.451	0.000	0.000	0.000	0.000
88	A	108	GLU	-1	-0.881	-0.938	37.535	-7.798	-7.798	0.000	0.000	0.000	0.000
89	A	109	ALA	0	-0.008	-0.012	34.887	-0.199	-0.199	0.000	0.000	0.000	0.000
90	A	110	MET	0	-0.041	-0.011	30.493	-0.415	-0.415	0.000	0.000	0.000	0.000
91	A	111	ALA	0	0.065	0.042	32.983	-0.272	-0.272	0.000	0.000	0.000	0.000
92	A	112	LYS	1	0.763	0.866	34.241	8.546	8.546	0.000	0.000	0.000	0.000
93	A	113	ALA	0	0.022	0.019	29.338	-0.270	-0.270	0.000	0.000	0.000	0.000
94	A	114	GLU	-1	-0.777	-0.893	29.170	-9.855	-9.855	0.000	0.000	0.000	0.000
95	A	115	ALA	0	-0.008	0.007	29.919	-0.237	-0.237	0.000	0.000	0.000	0.000
96	A	116	MET	0	-0.048	-0.007	27.002	-0.362	-0.362	0.000	0.000	0.000	0.000
97	A	117	ILE	0	-0.015	0.002	24.114	-0.427	-0.427	0.000	0.000	0.000	0.000
98	A	118	THR	0	-0.012	-0.016	25.415	-0.368	-0.368	0.000	0.000	0.000	0.000
99	A	119	ALA	0	-0.034	-0.015	27.032	-0.153	-0.153	0.000	0.000	0.000	0.000
100	A	120	TYR	0	-0.019	-0.046	21.750	-0.359	-0.359	0.000	0.000	0.000	0.000
101	A	121	ALA	0	0.001	0.005	21.973	-0.500	-0.500	0.000	0.000	0.000	0.000
102	A	122	LYS	1	0.882	0.960	22.684	10.420	10.420	0.000	0.000	0.000	0.000
103	A	123	ALA	0	-0.028	0.006	23.955	0.198	0.198	0.000	0.000	0.000	0.000
104	A	124	GLY	0	-0.012	0.000	20.533	-0.290	-0.290	0.000	0.000	0.000	0.000
105	A	125	PHE	0	-0.061	-0.024	18.248	-0.981	-0.981	0.000	0.000	0.000	0.000
106	A	126	THR	0	0.013	-0.007	13.078	0.180	0.180	0.000	0.000	0.000	0.000
107	A	127	LYS	1	0.765	0.866	11.611	20.552	20.552	0.000	0.000	0.000	0.000
108	A	128	LEU	0	0.008	0.001	15.230	0.735	0.735	0.000	0.000	0.000	0.000
109	A	129	HIS	0	-0.023	-0.011	17.613	-0.379	-0.379	0.000	0.000	0.000	0.000
110	A	130	LEU	0	-0.033	-0.008	18.883	0.762	0.762	0.000	0.000	0.000	0.000
111	A	131	ASP	-1	-0.748	-0.829	22.028	-12.152	-12.152	0.000	0.000	0.000	0.000
112	A	132	THR	0	-0.016	-0.043	24.236	0.244	0.244	0.000	0.000	0.000	0.000
113	A	133	SER	0	-0.037	-0.040	26.231	0.460	0.460	0.000	0.000	0.000	0.000
114	A	134	MET	0	-0.066	-0.012	27.040	0.379	0.379	0.000	0.000	0.000	0.000
115	A	135	GLY	0	0.016	0.009	31.049	0.061	0.061	0.000	0.000	0.000	0.000
116	A	136	CYS	0	-0.085	-0.038	34.101	-0.148	-0.148	0.000	0.000	0.000	0.000
117	A	137	ALA	0	0.015	0.022	36.658	0.168	0.168	0.000	0.000	0.000	0.000
118	A	138	GLY	0	-0.045	-0.025	40.287	0.068	0.068	0.000	0.000	0.000	0.000
119	A	139	GLU	-1	-0.777	-0.862	36.477	-8.413	-8.413	0.000	0.000	0.000	0.000
120	A	140	PRO	0	-0.003	-0.016	36.951	0.002	0.002	0.000	0.000	0.000	0.000
121	A	141	THR	0	0.002	-0.010	33.916	-0.109	-0.109	0.000	0.000	0.000	0.000
122	A	142	ALA	0	0.004	0.015	31.080	-0.257	-0.257	0.000	0.000	0.000	0.000
123	A	143	LEU	0	-0.011	0.000	31.554	0.330	0.330	0.000	0.000	0.000	0.000
124	A	144	PRO	0	-0.018	0.000	31.555	-0.195	-0.195	0.000	0.000	0.000	0.000
125	A	145	ASP	-1	-0.851	-0.941	27.944	-10.419	-10.419	0.000	0.000	0.000	0.000
126	A	146	ALA	0	0.021	0.007	29.317	-0.253	-0.253	0.000	0.000	0.000	0.000
127	A	147	THR	0	-0.007	-0.005	31.471	-0.061	-0.061	0.000	0.000	0.000	0.000
128	A	148	THR	0	0.011	0.013	26.557	0.012	0.012	0.000	0.000	0.000	0.000
129	A	149	ALA	0	0.040	0.037	26.699	-0.233	-0.233	0.000	0.000	0.000	0.000
130	A	150	ALA	0	0.032	0.010	27.725	-0.208	-0.208	0.000	0.000	0.000	0.000
131	A	151	ARG	1	0.781	0.851	30.057	9.043	9.043	0.000	0.000	0.000	0.000
132	A	152	ALA	0	0.029	0.013	24.368	-0.102	-0.102	0.000	0.000	0.000	0.000
133	A	153	ALA	0	0.008	0.007	25.788	-0.343	-0.343	0.000	0.000	0.000	0.000
134	A	154	ARG	1	0.773	0.874	27.292	8.960	8.960	0.000	0.000	0.000	0.000
135	A	155	LEU	0	-0.013	-0.010	26.108	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	156	ALA	0	0.035	0.016	23.422	-0.213	-0.213	0.000	0.000	0.000	0.000
137	A	157	ALA	0	-0.002	0.000	24.703	-0.223	-0.223	0.000	0.000	0.000	0.000
138	A	158	VAL	0	-0.005	0.000	27.538	0.038	0.038	0.000	0.000	0.000	0.000
139	A	159	ALA	0	0.010	0.002	22.642	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	160	GLU	-1	-0.844	-0.912	21.341	-14.758	-14.758	0.000	0.000	0.000	0.000
141	A	161	ASP	-1	-0.937	-0.965	24.533	-10.191	-10.191	0.000	0.000	0.000	0.000
142	A	162	ALA	0	-0.074	-0.044	25.677	0.119	0.119	0.000	0.000	0.000	0.000
143	A	163	VAL	0	-0.011	-0.023	21.304	-0.109	-0.109	0.000	0.000	0.000	0.000
144	A	164	GLY	0	-0.001	0.026	21.047	-0.226	-0.226	0.000	0.000	0.000	0.000
145	A	165	GLY	0	0.021	0.015	21.984	-0.111	-0.111	0.000	0.000	0.000	0.000
146	A	166	ARG	1	0.828	0.919	20.651	14.153	14.153	0.000	0.000	0.000	0.000
147	A	167	GLY	0	0.038	0.032	19.917	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	168	GLY	0	-0.003	-0.007	16.249	-0.943	-0.943	0.000	0.000	0.000	0.000
149	A	169	VAL	0	0.004	0.002	15.287	0.734	0.734	0.000	0.000	0.000	0.000
150	A	170	LEU	0	-0.041	-0.016	13.178	0.944	0.944	0.000	0.000	0.000	0.000
151	A	171	PRO	0	0.050	0.022	15.317	-1.089	-1.089	0.000	0.000	0.000	0.000
152	A	172	VAL	0	-0.028	0.010	11.554	0.102	0.102	0.000	0.000	0.000	0.000
153	A	173	TYR	0	-0.049	-0.061	14.769	0.661	0.661	0.000	0.000	0.000	0.000
154	A	174	ILE	0	-0.036	0.002	13.332	-0.995	-0.995	0.000	0.000	0.000	0.000
155	A	175	ILE	0	0.025	0.017	16.406	0.907	0.907	0.000	0.000	0.000	0.000
156	A	176	GLY	0	0.050	0.029	18.595	-0.540	-0.540	0.000	0.000	0.000	0.000
157	A	177	THR	0	-0.046	-0.044	21.153	-0.053	-0.053	0.000	0.000	0.000	0.000
158	A	178	GLU	-1	-0.802	-0.863	21.177	-12.985	-12.985	0.000	0.000	0.000	0.000
159	A	192	LEU	0	-0.086	-0.062	26.659	0.185	0.185	0.000	0.000	0.000	0.000
160	A	193	GLU	-1	-0.872	-0.926	23.670	-12.251	-12.251	0.000	0.000	0.000	0.000
161	A	194	VAL	0	-0.036	-0.046	20.319	-0.356	-0.356	0.000	0.000	0.000	0.000
162	A	195	THR	0	-0.042	-0.009	20.236	0.177	0.177	0.000	0.000	0.000	0.000
163	A	196	ALA	0	-0.017	-0.003	21.598	-0.192	-0.192	0.000	0.000	0.000	0.000
164	A	197	PRO	0	0.017	0.001	20.586	-0.287	-0.287	0.000	0.000	0.000	0.000
165	A	198	GLU	-1	-0.852	-0.948	21.790	-11.289	-11.289	0.000	0.000	0.000	0.000
166	A	199	ALA	0	0.032	0.007	24.543	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	200	ALA	0	0.024	0.033	19.118	-0.113	-0.113	0.000	0.000	0.000	0.000
168	A	201	ILE	0	0.002	-0.006	19.957	-0.368	-0.368	0.000	0.000	0.000	0.000
169	A	202	GLU	-1	-0.791	-0.853	21.934	-10.533	-10.533	0.000	0.000	0.000	0.000
170	A	203	THR	0	-0.018	-0.014	21.277	0.193	0.193	0.000	0.000	0.000	0.000
171	A	204	VAL	0	0.029	0.006	18.075	0.059	0.059	0.000	0.000	0.000	0.000
172	A	205	ARG	1	0.786	0.865	21.354	10.637	10.637	0.000	0.000	0.000	0.000
173	A	206	VAL	0	-0.015	-0.013	24.618	0.266	0.266	0.000	0.000	0.000	0.000
174	A	207	HIS	0	-0.010	-0.022	22.630	0.305	0.305	0.000	0.000	0.000	0.000
175	A	208	ARG	1	0.780	0.877	22.812	12.521	12.521	0.000	0.000	0.000	0.000
176	A	209	ALA	0	0.024	0.008	24.235	0.197	0.197	0.000	0.000	0.000	0.000
177	A	210	ALA	0	0.011	0.008	27.486	0.272	0.272	0.000	0.000	0.000	0.000
178	A	211	PHE	0	-0.004	-0.024	21.776	0.093	0.093	0.000	0.000	0.000	0.000
179	A	212	GLU	-1	-0.851	-0.902	26.080	-11.523	-11.523	0.000	0.000	0.000	0.000
180	A	213	GLU	-1	-0.959	-0.965	28.235	-8.853	-8.853	0.000	0.000	0.000	0.000
181	A	214	ALA	0	-0.053	-0.023	28.924	0.247	0.247	0.000	0.000	0.000	0.000
182	A	215	GLY	0	-0.015	0.000	29.582	0.055	0.055	0.000	0.000	0.000	0.000
183	A	216	ALA	0	-0.017	-0.005	25.304	-0.251	-0.251	0.000	0.000	0.000	0.000
184	A	217	ALA	0	0.030	-0.003	23.916	-0.616	-0.616	0.000	0.000	0.000	0.000
185	A	218	GLY	0	0.000	0.005	22.187	-0.549	-0.549	0.000	0.000	0.000	0.000
186	A	219	ALA	0	0.060	0.040	20.093	-0.788	-0.788	0.000	0.000	0.000	0.000
187	A	220	PHE	0	0.036	0.011	18.967	-0.792	-0.792	0.000	0.000	0.000	0.000
188	A	221	SER	0	-0.102	-0.055	18.091	-0.788	-0.788	0.000	0.000	0.000	0.000
189	A	222	ARG	1	0.787	0.860	14.749	15.580	15.580	0.000	0.000	0.000	0.000
190	A	223	VAL	0	-0.015	0.000	15.097	-0.603	-0.603	0.000	0.000	0.000	0.000
191	A	224	VAL	0	0.017	0.009	10.456	-0.076	-0.076	0.000	0.000	0.000	0.000
192	A	225	GLY	0	0.040	0.004	11.011	-1.895	-1.895	0.000	0.000	0.000	0.000
193	A	226	ALA	0	-0.028	-0.015	13.171	1.277	1.277	0.000	0.000	0.000	0.000
194	A	227	VAL	0	-0.028	-0.001	14.965	-0.983	-0.983	0.000	0.000	0.000	0.000
195	A	228	VAL	0	-0.005	-0.002	15.947	0.748	0.748	0.000	0.000	0.000	0.000
196	A	229	GLN	0	0.035	0.028	17.976	-1.251	-1.251	0.000	0.000	0.000	0.000
197	A	230	PRO	0	-0.018	-0.016	15.033	0.430	0.430	0.000	0.000	0.000	0.000
198	A	231	GLY	0	-0.018	-0.006	17.274	0.327	0.327	0.000	0.000	0.000	0.000
199	A	232	VAL	0	-0.051	-0.011	16.912	0.248	0.248	0.000	0.000	0.000	0.000
200	A	233	GLU	-1	-0.794	-0.892	20.125	-11.039	-11.039	0.000	0.000	0.000	0.000
201	A	234	PHE	0	-0.008	-0.013	21.437	-0.080	-0.080	0.000	0.000	0.000	0.000
202	A	235	GLY	0	0.021	0.031	25.081	0.153	0.153	0.000	0.000	0.000	0.000
203	A	236	ASN	0	-0.008	-0.001	28.371	-0.384	-0.384	0.000	0.000	0.000	0.000
204	A	237	GLU	-1	-0.818	-0.903	29.979	-8.729	-8.729	0.000	0.000	0.000	0.000
205	A	238	ASN	0	-0.040	-0.020	27.789	0.115	0.115	0.000	0.000	0.000	0.000
206	A	239	VAL	0	0.039	0.010	21.176	-0.091	-0.091	0.000	0.000	0.000	0.000
207	A	240	ILE	0	-0.075	-0.023	22.969	0.282	0.282	0.000	0.000	0.000	0.000
208	A	241	ALA	0	0.040	0.014	20.130	-0.489	-0.489	0.000	0.000	0.000	0.000
209	A	242	TYR	0	-0.015	-0.059	13.335	0.497	0.497	0.000	0.000	0.000	0.000
210	A	243	ASP	-1	-0.830	-0.907	17.913	-11.829	-11.829	0.000	0.000	0.000	0.000
211	A	244	ARG	1	0.845	0.902	13.015	16.405	16.405	0.000	0.000	0.000	0.000
212	A	245	ALA	0	-0.019	0.000	16.506	-0.008	-0.008	0.000	0.000	0.000	0.000
213	A	246	ARG	1	0.786	0.879	19.823	12.377	12.377	0.000	0.000	0.000	0.000
214	A	247	ALA	0	0.044	0.031	16.076	0.239	0.239	0.000	0.000	0.000	0.000
215	A	248	GLU	-1	-0.842	-0.887	15.961	-15.084	-15.084	0.000	0.000	0.000	0.000
216	A	249	LYS	1	0.880	0.927	17.034	12.019	12.019	0.000	0.000	0.000	0.000
217	A	250	LEU	0	-0.013	0.010	15.942	0.095	0.095	0.000	0.000	0.000	0.000
218	A	251	SER	0	-0.008	-0.005	11.794	-0.190	-0.190	0.000	0.000	0.000	0.000
219	A	252	ALA	0	0.035	0.008	14.002	-0.636	-0.636	0.000	0.000	0.000	0.000
220	A	253	THR	0	-0.070	-0.056	16.235	0.029	0.029	0.000	0.000	0.000	0.000
221	A	254	LEU	0	0.032	0.021	9.765	0.261	0.261	0.000	0.000	0.000	0.000
222	A	255	GLY	0	-0.013	0.009	13.871	-0.639	-0.639	0.000	0.000	0.000	0.000
223	A	256	GLN	0	-0.089	-0.053	15.273	0.596	0.596	0.000	0.000	0.000	0.000
224	A	257	LEU	0	-0.057	-0.021	14.641	0.614	0.614	0.000	0.000	0.000	0.000
225	A	258	HIS	0	-0.011	-0.012	13.718	-1.958	-1.958	0.000	0.000	0.000	0.000
226	A	259	GLY	0	-0.016	-0.005	11.607	0.653	0.653	0.000	0.000	0.000	0.000
227	A	260	MET	0	-0.076	-0.015	11.407	-0.105	-0.105	0.000	0.000	0.000	0.000
228	A	261	VAL	0	-0.018	-0.005	6.354	-1.475	-1.475	0.000	0.000	0.000	0.000
229	A	262	PHE	0	0.015	0.003	9.827	1.801	1.801	0.000	0.000	0.000	0.000
230	A	263	GLU	-1	-0.738	-0.854	10.721	-21.494	-21.494	0.000	0.000	0.000	0.000
231	A	264	ALA	0	0.046	0.026	12.715	1.606	1.606	0.000	0.000	0.000	0.000
232	A	265	HIS	1	0.811	0.871	14.771	15.549	15.549	0.000	0.000	0.000	0.000
233	A	266	SER	0	-0.010	-0.005	17.633	0.078	0.078	0.000	0.000	0.000	0.000
234	A	267	THR	0	0.017	-0.001	13.553	-0.007	-0.007	0.000	0.000	0.000	0.000
235	A	268	ASP	-1	-0.757	-0.877	16.326	-15.295	-15.295	0.000	0.000	0.000	0.000
236	A	269	TYR	0	-0.055	-0.051	18.617	0.286	0.286	0.000	0.000	0.000	0.000
237	A	270	GLN	0	0.004	0.004	16.052	0.340	0.340	0.000	0.000	0.000	0.000
238	A	271	THR	0	0.026	0.014	17.015	-0.316	-0.316	0.000	0.000	0.000	0.000
239	A	272	PRO	0	0.071	0.026	13.270	-0.661	-0.661	0.000	0.000	0.000	0.000
240	A	273	ASP	-1	-0.935	-0.955	12.072	-16.853	-16.853	0.000	0.000	0.000	0.000
241	A	274	ALA	0	0.001	0.003	12.641	-0.855	-0.855	0.000	0.000	0.000	0.000
242	A	275	LEU	0	0.008	-0.001	10.528	-0.850	-0.850	0.000	0.000	0.000	0.000
243	A	276	ARG	1	0.892	0.951	4.123	27.596	27.666	-0.001	-0.006	-0.063	0.000
244	A	277	GLU	-1	-0.912	-0.961	8.142	-18.303	-18.303	0.000	0.000	0.000	0.000
245	A	278	LEU	0	-0.012	0.004	9.671	-0.708	-0.708	0.000	0.000	0.000	0.000
246	A	279	VAL	0	-0.007	-0.009	3.925	-1.087	-0.871	0.003	-0.058	-0.161	0.000
247	A	280	ALA	0	-0.082	-0.035	5.662	-2.540	-2.540	0.000	0.000	0.000	0.000
248	A	281	ASP	-1	-0.769	-0.836	6.748	-18.449	-18.449	0.000	0.000	0.000	0.000
249	A	282	GLY	0	0.040	0.030	7.551	1.314	1.314	0.000	0.000	0.000	0.000
250	A	283	PHE	0	-0.033	-0.017	8.504	-0.034	-0.034	0.000	0.000	0.000	0.000
251	A	284	ALA	0	0.003	-0.002	5.112	-0.309	-0.309	0.000	0.000	0.000	0.000
252	A	285	ILE	0	-0.035	-0.006	6.573	-3.320	-3.320	0.000	0.000	0.000	0.000
253	A	286	LEU	0	0.017	0.011	8.964	2.404	2.404	0.000	0.000	0.000	0.000
254	A	287	LYS	1	0.730	0.836	11.586	18.177	18.177	0.000	0.000	0.000	0.000
255	A	288	VAL	0	-0.017	0.024	14.248	0.821	0.821	0.000	0.000	0.000	0.000
256	A	289	GLY	0	-0.017	-0.021	16.787	-0.307	-0.307	0.000	0.000	0.000	0.000
257	A	290	PRO	0	-0.036	-0.020	19.894	0.358	0.358	0.000	0.000	0.000	0.000
258	A	291	GLY	0	0.077	0.034	20.400	0.413	0.413	0.000	0.000	0.000	0.000
259	A	292	LEU	0	-0.033	-0.013	16.835	0.193	0.193	0.000	0.000	0.000	0.000
260	A	293	THR	0	-0.035	-0.052	21.020	0.205	0.205	0.000	0.000	0.000	0.000
261	A	294	PHE	0	-0.006	0.021	24.188	0.440	0.440	0.000	0.000	0.000	0.000
262	A	295	ALA	0	0.035	0.013	22.763	0.407	0.407	0.000	0.000	0.000	0.000
263	A	296	LEU	0	-0.024	-0.008	24.691	0.347	0.347	0.000	0.000	0.000	0.000
264	A	297	ARG	1	0.802	0.915	26.267	10.527	10.527	0.000	0.000	0.000	0.000
265	A	298	GLU	-1	-0.824	-0.906	27.794	-10.010	-10.010	0.000	0.000	0.000	0.000
266	A	299	ALA	0	-0.011	-0.006	27.279	0.302	0.302	0.000	0.000	0.000	0.000
267	A	300	LEU	0	-0.005	-0.009	29.370	0.321	0.321	0.000	0.000	0.000	0.000
268	A	301	TYR	0	0.041	-0.012	31.923	0.322	0.322	0.000	0.000	0.000	0.000
269	A	302	GLY	0	0.009	0.026	32.707	0.311	0.311	0.000	0.000	0.000	0.000
270	A	303	LEU	0	-0.015	-0.020	31.087	0.255	0.255	0.000	0.000	0.000	0.000
271	A	304	ASP	-1	-0.717	-0.852	34.937	-7.705	-7.705	0.000	0.000	0.000	0.000
272	A	305	GLN	0	-0.048	-0.037	35.661	0.382	0.382	0.000	0.000	0.000	0.000
273	A	306	ILE	0	-0.027	-0.008	35.005	0.214	0.214	0.000	0.000	0.000	0.000
274	A	307	ALA	0	0.026	0.006	38.956	0.192	0.192	0.000	0.000	0.000	0.000
275	A	308	ALA	0	-0.027	-0.011	40.807	0.197	0.197	0.000	0.000	0.000	0.000
276	A	309	PHE	0	-0.045	-0.018	42.271	0.208	0.208	0.000	0.000	0.000	0.000
277	A	310	LEU	0	-0.038	-0.023	40.796	0.142	0.142	0.000	0.000	0.000	0.000
278	A	311	PHE	0	-0.032	-0.018	41.936	0.174	0.174	0.000	0.000	0.000	0.000
279	A	312	PRO	0	0.000	0.003	46.186	0.025	0.025	0.000	0.000	0.000	0.000
280	A	313	ALA	0	-0.033	-0.019	47.864	0.045	0.045	0.000	0.000	0.000	0.000
281	A	314	ALA	0	-0.070	-0.026	46.315	0.077	0.077	0.000	0.000	0.000	0.000
282	A	315	ARG	1	0.865	0.919	40.218	7.456	7.456	0.000	0.000	0.000	0.000
283	A	316	GLU	-1	-0.908	-0.939	46.725	-6.362	-6.362	0.000	0.000	0.000	0.000
284	A	317	ARG	1	0.744	0.864	45.073	6.924	6.924	0.000	0.000	0.000	0.000
285	A	318	THR	0	0.009	-0.005	40.797	-0.123	-0.123	0.000	0.000	0.000	0.000
286	A	319	LEU	0	-0.005	-0.011	34.712	0.001	0.001	0.000	0.000	0.000	0.000
287	A	320	ALA	0	0.030	0.006	38.067	-0.025	-0.025	0.000	0.000	0.000	0.000
288	A	321	GLU	-1	-0.786	-0.867	39.013	-6.745	-6.745	0.000	0.000	0.000	0.000
289	A	322	VAL	0	-0.027	-0.003	40.209	0.134	0.134	0.000	0.000	0.000	0.000
290	A	323	THR	0	0.005	-0.009	35.567	0.091	0.091	0.000	0.000	0.000	0.000
291	A	324	GLU	-1	-0.790	-0.882	38.613	-7.472	-7.472	0.000	0.000	0.000	0.000
292	A	325	ALA	0	-0.051	-0.022	41.055	0.103	0.103	0.000	0.000	0.000	0.000
293	A	326	VAL	0	0.055	0.026	38.470	0.051	0.051	0.000	0.000	0.000	0.000
294	A	327	MET	0	-0.031	-0.005	34.942	-0.025	-0.025	0.000	0.000	0.000	0.000
295	A	328	ARG	1	0.888	0.957	39.543	6.858	6.858	0.000	0.000	0.000	0.000
296	A	329	GLU	-1	-0.842	-0.895	43.140	-6.848	-6.848	0.000	0.000	0.000	0.000
297	A	330	GLU	-1	-0.845	-0.898	40.268	-7.668	-7.668	0.000	0.000	0.000	0.000
298	A	331	PRO	0	0.032	0.020	39.722	-0.261	-0.261	0.000	0.000	0.000	0.000
299	A	332	ALA	0	-0.003	0.007	38.959	-0.165	-0.165	0.000	0.000	0.000	0.000
300	A	333	ASN	0	0.023	0.013	33.330	-0.302	-0.302	0.000	0.000	0.000	0.000
301	A	334	TRP	0	-0.027	-0.024	33.935	-0.328	-0.328	0.000	0.000	0.000	0.000
302	A	335	ALA	0	0.027	0.014	35.812	-0.032	-0.032	0.000	0.000	0.000	0.000
303	A	336	LYS	1	0.898	0.945	33.479	9.084	9.084	0.000	0.000	0.000	0.000
304	A	337	TYR	0	-0.015	-0.007	30.931	-0.028	-0.028	0.000	0.000	0.000	0.000
305	A	338	TYR	0	0.030	0.028	32.283	-0.171	-0.171	0.000	0.000	0.000	0.000
306	A	339	HIS	0	0.006	-0.002	37.019	0.357	0.357	0.000	0.000	0.000	0.000
307	A	340	GLY	0	0.064	0.026	39.935	-0.057	-0.057	0.000	0.000	0.000	0.000
308	A	341	SER	0	0.002	0.006	42.643	0.053	0.053	0.000	0.000	0.000	0.000
309	A	342	ALA	0	0.042	0.009	43.446	-0.141	-0.141	0.000	0.000	0.000	0.000
310	A	343	GLU	-1	-0.818	-0.873	43.517	-6.831	-6.831	0.000	0.000	0.000	0.000
311	A	344	GLU	-1	-0.818	-0.898	37.461	-8.156	-8.156	0.000	0.000	0.000	0.000
312	A	345	GLN	0	-0.069	-0.052	38.932	-0.209	-0.209	0.000	0.000	0.000	0.000
313	A	346	ARG	1	0.780	0.863	38.877	6.875	6.875	0.000	0.000	0.000	0.000
314	A	347	LEU	0	0.006	0.014	36.236	-0.129	-0.129	0.000	0.000	0.000	0.000
315	A	348	GLN	0	-0.031	-0.053	33.913	-0.518	-0.518	0.000	0.000	0.000	0.000
316	A	349	ARG	1	0.801	0.881	33.947	7.336	7.336	0.000	0.000	0.000	0.000
317	A	350	HIS	0	-0.055	-0.006	34.540	-0.393	-0.393	0.000	0.000	0.000	0.000
318	A	351	PHE	0	-0.018	-0.022	31.641	-0.166	-0.166	0.000	0.000	0.000	0.000
319	A	352	SER	0	0.023	0.023	30.548	-0.347	-0.347	0.000	0.000	0.000	0.000
320	A	353	TYR	0	0.011	0.007	25.469	-0.128	-0.128	0.000	0.000	0.000	0.000
321	A	354	SER	0	-0.009	0.008	26.010	-0.419	-0.419	0.000	0.000	0.000	0.000
322	A	355	ASP	-1	-0.780	-0.876	26.306	-11.516	-11.516	0.000	0.000	0.000	0.000
323	A	356	ARG	1	0.833	0.913	28.644	9.889	9.889	0.000	0.000	0.000	0.000
324	A	357	ILE	0	0.066	0.026	30.536	0.100	0.100	0.000	0.000	0.000	0.000
325	A	358	ARG	1	0.816	0.898	25.555	11.662	11.662	0.000	0.000	0.000	0.000
326	A	359	TYR	0	-0.062	-0.033	26.785	-0.129	-0.129	0.000	0.000	0.000	0.000
327	A	360	TYR	0	-0.054	-0.054	31.259	0.144	0.144	0.000	0.000	0.000	0.000
328	A	361	TRP	0	0.037	0.019	28.985	0.263	0.263	0.000	0.000	0.000	0.000
329	A	362	PRO	0	-0.007	-0.008	30.790	0.103	0.103	0.000	0.000	0.000	0.000
330	A	363	HIS	0	-0.041	-0.015	33.471	0.138	0.138	0.000	0.000	0.000	0.000
331	A	364	PRO	0	0.033	0.010	37.167	-0.022	-0.022	0.000	0.000	0.000	0.000
332	A	365	LYS	1	0.806	0.883	39.486	7.157	7.157	0.000	0.000	0.000	0.000
333	A	366	ALA	0	0.016	0.010	36.115	0.050	0.050	0.000	0.000	0.000	0.000
334	A	367	ALA	0	0.020	0.005	35.412	-0.072	-0.072	0.000	0.000	0.000	0.000
335	A	368	ALA	0	0.010	0.010	36.370	-0.043	-0.043	0.000	0.000	0.000	0.000
336	A	369	ALA	0	0.050	0.022	39.086	0.032	0.032	0.000	0.000	0.000	0.000
337	A	370	VAL	0	-0.041	-0.021	32.630	-0.057	-0.057	0.000	0.000	0.000	0.000
338	A	371	ASP	-1	-0.873	-0.939	35.024	-9.074	-9.074	0.000	0.000	0.000	0.000
339	A	372	GLU	-1	-0.957	-0.958	37.105	-7.278	-7.278	0.000	0.000	0.000	0.000
340	A	373	LEU	0	-0.057	-0.019	35.559	0.060	0.060	0.000	0.000	0.000	0.000
341	A	374	MET	0	-0.053	-0.037	31.207	-0.067	-0.067	0.000	0.000	0.000	0.000
342	A	375	SER	0	-0.045	-0.038	36.021	0.026	0.026	0.000	0.000	0.000	0.000
343	A	376	LEU	0	-0.031	-0.003	38.841	0.111	0.111	0.000	0.000	0.000	0.000
344	A	377	LEU	0	-0.043	-0.042	36.220	0.069	0.069	0.000	0.000	0.000	0.000
345	A	378	ASP	-1	-0.897	-0.946	36.282	-8.946	-8.946	0.000	0.000	0.000	0.000
346	A	379	GLY	0	-0.050	-0.015	36.763	0.239	0.239	0.000	0.000	0.000	0.000
347	A	380	VAL	0	-0.052	-0.020	38.178	0.128	0.128	0.000	0.000	0.000	0.000
348	A	381	ALA	0	-0.027	-0.015	36.568	-0.249	-0.249	0.000	0.000	0.000	0.000
349	A	382	ILE	0	-0.001	0.004	34.404	0.241	0.241	0.000	0.000	0.000	0.000
350	A	383	PRO	0	0.013	-0.005	36.483	-0.169	-0.169	0.000	0.000	0.000	0.000
351	A	384	GLU	-1	-0.795	-0.891	34.971	-8.771	-8.771	0.000	0.000	0.000	0.000
352	A	385	THR	0	0.007	-0.008	35.328	-0.189	-0.189	0.000	0.000	0.000	0.000
353	A	386	LEU	0	0.037	0.025	37.395	-0.015	-0.015	0.000	0.000	0.000	0.000
354	A	387	ILE	0	0.013	0.011	31.195	-0.125	-0.125	0.000	0.000	0.000	0.000
355	A	388	SER	0	-0.039	-0.037	32.534	-0.192	-0.192	0.000	0.000	0.000	0.000
356	A	389	GLN	0	-0.090	-0.031	33.684	0.069	0.069	0.000	0.000	0.000	0.000
357	A	390	PHE	0	-0.006	-0.002	34.455	0.045	0.045	0.000	0.000	0.000	0.000
358	A	391	LEU	0	-0.010	0.004	29.994	-0.192	-0.192	0.000	0.000	0.000	0.000
359	A	392	ALA	0	0.067	0.037	29.286	-0.330	-0.330	0.000	0.000	0.000	0.000
360	A	393	GLY	0	0.017	0.010	25.573	-0.123	-0.123	0.000	0.000	0.000	0.000
361	A	394	SER	0	-0.013	-0.011	24.642	-0.695	-0.695	0.000	0.000	0.000	0.000
362	A	395	TYR	0	-0.001	0.020	26.791	0.024	0.024	0.000	0.000	0.000	0.000
363	A	396	ALA	0	0.019	-0.003	26.065	0.112	0.112	0.000	0.000	0.000	0.000
364	A	397	ARG	1	0.865	0.916	21.345	13.245	13.245	0.000	0.000	0.000	0.000
365	A	398	VAL	0	-0.013	-0.002	25.889	-0.022	-0.022	0.000	0.000	0.000	0.000
366	A	399	ARG	1	0.790	0.884	29.319	9.154	9.154	0.000	0.000	0.000	0.000
367	A	400	ASN	0	-0.086	-0.043	24.398	0.548	0.548	0.000	0.000	0.000	0.000
368	A	401	GLY	0	-0.016	0.003	27.616	-0.145	-0.145	0.000	0.000	0.000	0.000
369	A	402	GLU	-1	-0.887	-0.942	22.072	-13.317	-13.317	0.000	0.000	0.000	0.000
370	A	403	VAL	0	-0.040	-0.019	24.517	-0.311	-0.311	0.000	0.000	0.000	0.000
371	A	404	ALA	0	0.041	0.018	26.800	0.406	0.406	0.000	0.000	0.000	0.000
372	A	405	PRO	0	0.014	0.008	30.003	-0.147	-0.147	0.000	0.000	0.000	0.000
373	A	406	GLN	0	0.027	0.004	31.517	0.474	0.474	0.000	0.000	0.000	0.000
374	A	407	ALA	0	0.094	0.043	31.100	-0.360	-0.360	0.000	0.000	0.000	0.000
375	A	408	LYS	1	0.888	0.935	26.201	11.416	11.416	0.000	0.000	0.000	0.000
376	A	409	PRO	0	0.000	-0.015	26.878	-0.413	-0.413	0.000	0.000	0.000	0.000
377	A	410	LEU	0	0.010	0.014	26.184	-0.454	-0.454	0.000	0.000	0.000	0.000
378	A	411	ALA	0	0.012	0.004	26.647	-0.268	-0.268	0.000	0.000	0.000	0.000
379	A	412	LEU	0	-0.011	-0.009	22.886	-0.353	-0.353	0.000	0.000	0.000	0.000
380	A	413	ALA	0	-0.001	0.008	22.121	-0.650	-0.650	0.000	0.000	0.000	0.000
381	A	414	ALA	0	0.011	0.020	22.260	-0.392	-0.392	0.000	0.000	0.000	0.000
382	A	415	VAL	0	0.016	0.005	19.282	-0.360	-0.360	0.000	0.000	0.000	0.000
383	A	416	ASP	-1	-0.762	-0.854	17.296	-17.607	-17.607	0.000	0.000	0.000	0.000
384	A	417	ALA	0	-0.040	-0.013	17.278	-0.790	-0.790	0.000	0.000	0.000	0.000
385	A	418	VAL	0	0.015	0.013	16.980	-0.477	-0.477	0.000	0.000	0.000	0.000
386	A	419	LEU	0	-0.015	-0.010	14.421	-0.961	-0.961	0.000	0.000	0.000	0.000
387	A	420	GLN	0	0.001	0.008	12.762	-1.563	-1.563	0.000	0.000	0.000	0.000
388	A	421	ASP	-1	-0.846	-0.916	11.550	-18.738	-18.738	0.000	0.000	0.000	0.000
389	A	422	TYR	0	-0.016	-0.032	10.322	-1.143	-1.143	0.000	0.000	0.000	0.000
390	A	423	PHE	0	0.008	-0.003	7.779	-2.544	-2.544	0.000	0.000	0.000	0.000
391	A	424	ALA	0	-0.012	0.012	6.890	-3.572	-3.572	0.000	0.000	0.000	0.000
392	A	425	ALA	0	-0.037	-0.018	6.989	-0.614	-0.614	0.000	0.000	0.000	0.000
393	A	426	CYS	0	-0.121	-0.058	2.530	-13.241	-10.918	1.860	-1.741	-2.442	-0.019

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:21:ARG)