FMO DATABASE

FMODB ID: 3J1YL

Calculation Name: 1S6Y-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1S6Y

Chain ID: A

ChEMBL ID:

UniProt ID: P84135

Base Structure: X-ray

Registration Date: 2023-09-24

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	416
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7418148.143061
FMO2-HF: Nuclear repulsion	7257475.273842
FMO2-HF: Total energy	-160672.869219
FMO2-MP2: Total energy	-161142.606581

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:4:ARG)

Summations of interaction energy for fragment #1(A:4: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.
-196.624	-189.098	16.004	-8.304	-15.224	-0.087

Interaction energy analysis for fragmet #1(A:4:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.861 / q_NPA : 0.928

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	6	LYS	1	0.817	0.913	3.783	19.922	22.318	-0.022	-1.161	-1.212	0.002
4	A	7	ILE	0	-0.019	-0.017	6.543	3.163	3.163	0.000	0.000	0.000	0.000
5	A	8	ALA	0	0.026	0.028	9.401	-0.032	-0.032	0.000	0.000	0.000	0.000
6	A	9	THR	0	0.000	-0.010	12.852	0.333	0.333	0.000	0.000	0.000	0.000
7	A	10	ILE	0	-0.007	-0.001	15.576	0.433	0.433	0.000	0.000	0.000	0.000
8	A	11	GLY	0	0.016	0.001	19.071	0.544	0.544	0.000	0.000	0.000	0.000
9	A	12	GLY	0	0.032	0.016	18.613	-0.053	-0.053	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.008	0.005	19.355	-0.185	-0.185	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.032	-0.015	21.507	1.004	1.004	0.000	0.000	0.000	0.000
12	A	15	SER	0	0.040	0.007	21.825	-0.565	-0.565	0.000	0.000	0.000	0.000
13	A	16	TYR	0	-0.006	-0.017	22.082	0.102	0.102	0.000	0.000	0.000	0.000
14	A	17	THR	0	0.030	0.012	16.627	-0.466	-0.466	0.000	0.000	0.000	0.000
15	A	18	PRO	0	0.041	0.006	16.801	-1.134	-1.134	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.776	-0.860	16.814	-15.667	-15.667	0.000	0.000	0.000	0.000
17	A	20	LEU	0	0.005	-0.003	14.220	-0.436	-0.436	0.000	0.000	0.000	0.000
18	A	21	VAL	0	0.023	0.004	11.905	-1.181	-1.181	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.949	-0.969	12.121	-18.064	-18.064	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.002	-0.010	13.812	-0.335	-0.335	0.000	0.000	0.000	0.000
21	A	24	LEU	0	0.000	-0.023	9.084	-0.431	-0.431	0.000	0.000	0.000	0.000
22	A	25	ILE	0	-0.029	-0.010	9.227	-2.212	-2.212	0.000	0.000	0.000	0.000
23	A	26	LYS	1	0.898	0.947	10.427	16.467	16.467	0.000	0.000	0.000	0.000
24	A	27	ARG	1	0.811	0.898	11.327	19.724	19.724	0.000	0.000	0.000	0.000
25	A	28	TYR	0	0.064	0.054	1.901	-17.849	-19.685	7.220	-2.320	-3.064	-0.026
26	A	29	HIS	0	-0.059	-0.028	6.751	-2.678	-2.678	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.785	-0.855	8.824	-20.984	-20.984	0.000	0.000	0.000	0.000
28	A	31	LEU	0	-0.036	-0.014	7.252	0.526	0.526	0.000	0.000	0.000	0.000
29	A	32	PRO	0	0.022	0.025	2.260	-4.745	-3.652	0.899	-0.551	-1.441	-0.001
30	A	33	VAL	0	-0.008	-0.017	2.597	-8.272	-5.873	1.945	-1.770	-2.575	-0.021
31	A	34	GLY	0	-0.022	-0.020	2.544	-10.704	-9.350	4.270	-2.536	-3.088	-0.006
32	A	35	GLU	-1	-0.819	-0.915	3.184	-32.708	-34.560	0.169	2.552	-0.868	-0.002
33	A	36	LEU	0	-0.019	-0.002	6.572	2.122	2.122	0.000	0.000	0.000	0.000
34	A	37	TRP	0	-0.025	-0.020	9.489	3.728	3.728	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.027	-0.013	12.446	1.339	1.339	0.000	0.000	0.000	0.000
36	A	39	VAL	0	0.045	0.004	15.764	0.584	0.584	0.000	0.000	0.000	0.000
37	A	40	ASP	-1	-0.844	-0.919	18.520	-13.463	-13.463	0.000	0.000	0.000	0.000
38	A	41	ILE	0	0.019	0.004	22.273	-0.052	-0.052	0.000	0.000	0.000	0.000
39	A	42	PRO	0	0.029	-0.003	25.672	0.041	0.041	0.000	0.000	0.000	0.000
40	A	43	GLU	-1	-0.938	-0.969	27.803	-10.218	-10.218	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.012	0.006	26.837	0.277	0.277	0.000	0.000	0.000	0.000
42	A	45	LYS	1	0.847	0.899	24.012	11.872	11.872	0.000	0.000	0.000	0.000
43	A	46	GLU	-1	-0.919	-0.947	23.962	-11.063	-11.063	0.000	0.000	0.000	0.000
44	A	47	LYS	1	0.819	0.912	24.515	11.443	11.443	0.000	0.000	0.000	0.000
45	A	48	LEU	0	0.014	0.007	18.380	-0.393	-0.393	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.841	-0.896	19.632	-14.107	-14.107	0.000	0.000	0.000	0.000
47	A	50	ILE	0	-0.025	-0.008	20.423	-0.338	-0.338	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.023	-0.018	18.811	-0.399	-0.399	0.000	0.000	0.000	0.000
49	A	52	GLY	0	-0.007	-0.008	16.280	-0.913	-0.913	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.030	0.017	15.348	-1.316	-1.316	0.000	0.000	0.000	0.000
51	A	54	LEU	0	-0.083	-0.028	16.479	-0.547	-0.547	0.000	0.000	0.000	0.000
52	A	55	ALA	0	0.054	0.018	13.296	-0.520	-0.520	0.000	0.000	0.000	0.000
53	A	56	LYS	1	0.885	0.957	10.094	25.572	25.572	0.000	0.000	0.000	0.000
54	A	57	ARG	1	0.872	0.938	12.420	14.405	14.405	0.000	0.000	0.000	0.000
55	A	58	MET	0	-0.062	-0.021	13.774	-0.142	-0.142	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.029	0.015	8.309	0.447	0.447	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.906	-0.933	9.779	-24.454	-24.454	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.894	0.945	10.966	17.624	17.624	0.000	0.000	0.000	0.000
59	A	62	ALA	0	-0.089	-0.052	11.480	1.118	1.118	0.000	0.000	0.000	0.000
60	A	63	GLY	0	-0.001	0.017	10.025	-0.194	-0.194	0.000	0.000	0.000	0.000
61	A	64	VAL	0	-0.033	-0.022	5.953	-1.437	-1.437	0.000	0.000	0.000	0.000
62	A	65	PRO	0	-0.024	-0.011	2.541	1.129	1.830	0.535	-0.328	-0.908	-0.001
63	A	66	ILE	0	-0.031	-0.014	2.356	-23.896	-20.735	0.989	-2.186	-1.963	-0.032
64	A	67	GLU	-1	-0.859	-0.930	4.656	-27.614	-27.504	-0.001	-0.004	-0.105	0.000
65	A	68	ILE	0	-0.012	-0.012	6.589	1.416	1.416	0.000	0.000	0.000	0.000
66	A	69	HIS	0	-0.020	0.000	7.977	4.012	4.012	0.000	0.000	0.000	0.000
67	A	70	LEU	0	0.000	0.007	12.147	0.654	0.654	0.000	0.000	0.000	0.000
68	A	71	THR	0	-0.013	-0.010	15.931	0.698	0.698	0.000	0.000	0.000	0.000
69	A	72	LEU	0	-0.002	-0.007	18.466	0.175	0.175	0.000	0.000	0.000	0.000
70	A	73	ASP	-1	-0.840	-0.898	20.128	-14.984	-14.984	0.000	0.000	0.000	0.000
71	A	74	ARG	1	0.807	0.850	18.314	12.415	12.415	0.000	0.000	0.000	0.000
72	A	75	ARG	1	0.783	0.846	17.350	12.865	12.865	0.000	0.000	0.000	0.000
73	A	76	ARG	1	0.878	0.941	15.114	16.289	16.289	0.000	0.000	0.000	0.000
74	A	77	ALA	0	-0.014	-0.012	13.352	-1.408	-1.408	0.000	0.000	0.000	0.000
75	A	78	LEU	0	-0.012	-0.019	12.567	-1.436	-1.436	0.000	0.000	0.000	0.000
76	A	79	ASP	-1	-0.927	-0.948	13.115	-20.357	-20.357	0.000	0.000	0.000	0.000
77	A	80	GLY	0	0.070	0.042	9.851	-1.912	-1.912	0.000	0.000	0.000	0.000
78	A	81	ALA	0	-0.095	-0.033	8.497	-2.450	-2.450	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.750	-0.870	5.559	-35.092	-35.092	0.000	0.000	0.000	0.000
80	A	83	PHE	0	-0.069	-0.056	7.787	2.502	2.502	0.000	0.000	0.000	0.000
81	A	84	VAL	0	0.056	0.030	11.386	-0.902	-0.902	0.000	0.000	0.000	0.000
82	A	85	THR	0	-0.007	0.002	14.370	0.936	0.936	0.000	0.000	0.000	0.000
83	A	86	THR	0	-0.005	0.003	16.559	0.016	0.016	0.000	0.000	0.000	0.000
84	A	87	GLN	0	-0.058	-0.037	19.165	0.280	0.280	0.000	0.000	0.000	0.000
85	A	88	PHE	0	0.059	0.024	21.956	0.126	0.126	0.000	0.000	0.000	0.000
86	A	89	ARG	1	0.806	0.859	24.493	11.151	11.151	0.000	0.000	0.000	0.000
87	A	90	VAL	0	0.030	0.026	28.304	-0.025	-0.025	0.000	0.000	0.000	0.000
88	A	91	GLY	0	0.076	0.026	30.465	0.282	0.282	0.000	0.000	0.000	0.000
89	A	92	GLY	0	0.010	0.013	31.229	0.187	0.187	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.040	-0.044	31.369	0.171	0.171	0.000	0.000	0.000	0.000
91	A	94	GLU	-1	-0.880	-0.936	34.134	-7.912	-7.912	0.000	0.000	0.000	0.000
92	A	95	ALA	0	0.018	0.021	34.921	0.235	0.235	0.000	0.000	0.000	0.000
93	A	96	ARG	1	0.788	0.872	32.695	9.572	9.572	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.028	0.007	36.377	0.165	0.165	0.000	0.000	0.000	0.000
95	A	98	LYS	1	0.921	0.971	39.568	8.040	8.040	0.000	0.000	0.000	0.000
96	A	99	ASP	-1	-0.798	-0.872	36.908	-8.431	-8.431	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.778	-0.865	37.606	-8.496	-8.496	0.000	0.000	0.000	0.000
98	A	101	ARG	1	0.786	0.844	41.608	7.435	7.435	0.000	0.000	0.000	0.000
99	A	102	ILE	0	-0.018	0.003	43.782	0.172	0.172	0.000	0.000	0.000	0.000
100	A	103	PRO	0	0.032	0.003	43.696	0.190	0.190	0.000	0.000	0.000	0.000
101	A	104	LEU	0	0.015	0.017	45.485	0.170	0.170	0.000	0.000	0.000	0.000
102	A	105	LYS	1	0.750	0.877	48.503	6.571	6.571	0.000	0.000	0.000	0.000
103	A	106	TYR	0	-0.060	-0.047	49.633	0.186	0.186	0.000	0.000	0.000	0.000
104	A	107	GLY	0	-0.032	0.001	51.490	0.084	0.084	0.000	0.000	0.000	0.000
105	A	108	VAL	0	-0.050	-0.019	46.298	0.002	0.002	0.000	0.000	0.000	0.000
106	A	109	ILE	0	-0.014	-0.011	42.617	-0.065	-0.065	0.000	0.000	0.000	0.000
107	A	110	GLY	0	0.024	0.017	42.811	-0.015	-0.015	0.000	0.000	0.000	0.000
108	A	111	GLN	0	0.024	0.021	35.461	-0.109	-0.109	0.000	0.000	0.000	0.000
109	A	112	GLU	-1	-0.841	-0.895	31.840	-10.244	-10.244	0.000	0.000	0.000	0.000
110	A	113	THR	0	-0.045	-0.039	32.031	-0.102	-0.102	0.000	0.000	0.000	0.000
111	A	114	ASN	0	0.005	0.014	35.233	0.138	0.138	0.000	0.000	0.000	0.000
112	A	115	GLY	0	0.064	0.042	38.772	0.064	0.064	0.000	0.000	0.000	0.000
113	A	116	PRO	0	0.056	0.012	40.501	-0.187	-0.187	0.000	0.000	0.000	0.000
114	A	117	GLY	0	0.032	0.019	39.416	-0.102	-0.102	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.001	0.016	36.020	-0.263	-0.263	0.000	0.000	0.000	0.000
116	A	119	LEU	0	0.001	0.004	36.050	-0.223	-0.223	0.000	0.000	0.000	0.000
117	A	120	PHE	0	0.013	-0.012	37.038	-0.192	-0.192	0.000	0.000	0.000	0.000
118	A	121	LYS	1	0.840	0.946	28.706	10.437	10.437	0.000	0.000	0.000	0.000
119	A	122	GLY	0	0.039	0.017	32.525	-0.347	-0.347	0.000	0.000	0.000	0.000
120	A	123	LEU	0	-0.001	-0.003	32.862	-0.234	-0.234	0.000	0.000	0.000	0.000
121	A	124	ARG	1	0.831	0.906	33.048	8.992	8.992	0.000	0.000	0.000	0.000
122	A	125	THR	0	-0.080	-0.050	27.620	-0.352	-0.352	0.000	0.000	0.000	0.000
123	A	126	ILE	0	0.042	0.004	28.614	-0.389	-0.389	0.000	0.000	0.000	0.000
124	A	127	PRO	0	0.009	0.018	28.875	-0.269	-0.269	0.000	0.000	0.000	0.000
125	A	128	VAL	0	0.015	0.008	25.352	-0.182	-0.182	0.000	0.000	0.000	0.000
126	A	129	ILE	0	-0.020	-0.010	23.787	-0.481	-0.481	0.000	0.000	0.000	0.000
127	A	130	LEU	0	0.013	0.002	24.445	-0.321	-0.321	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.832	-0.891	25.931	-11.631	-11.631	0.000	0.000	0.000	0.000
129	A	132	ILE	0	-0.025	-0.014	19.854	-0.306	-0.306	0.000	0.000	0.000	0.000
130	A	133	ILE	0	0.032	0.001	20.925	-0.558	-0.558	0.000	0.000	0.000	0.000
131	A	134	ARG	1	0.869	0.939	21.729	10.897	10.897	0.000	0.000	0.000	0.000
132	A	135	ASP	-1	-0.777	-0.868	19.850	-13.645	-13.645	0.000	0.000	0.000	0.000
133	A	136	MET	0	0.016	-0.004	15.692	-0.350	-0.350	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.974	-0.967	17.415	-12.362	-12.362	0.000	0.000	0.000	0.000
135	A	138	GLU	-1	-0.874	-0.920	18.259	-12.677	-12.677	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.044	-0.016	15.441	-0.280	-0.280	0.000	0.000	0.000	0.000
137	A	140	CYS	0	-0.067	-0.017	12.560	-1.120	-1.120	0.000	0.000	0.000	0.000
138	A	141	PRO	0	0.043	0.034	14.005	0.128	0.128	0.000	0.000	0.000	0.000
139	A	142	ASP	-1	-0.929	-0.955	9.966	-20.295	-20.295	0.000	0.000	0.000	0.000
140	A	143	ALA	0	0.033	0.036	11.617	-0.384	-0.384	0.000	0.000	0.000	0.000
141	A	144	TRP	0	-0.026	-0.010	11.704	1.916	1.916	0.000	0.000	0.000	0.000
142	A	145	LEU	0	0.004	0.006	14.441	-0.715	-0.715	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.017	-0.019	14.650	0.654	0.654	0.000	0.000	0.000	0.000
144	A	147	ASN	0	0.032	-0.002	17.806	-0.280	-0.280	0.000	0.000	0.000	0.000
145	A	148	PHE	0	-0.009	-0.025	17.606	0.486	0.486	0.000	0.000	0.000	0.000
146	A	149	THR	0	-0.047	-0.017	22.860	0.639	0.639	0.000	0.000	0.000	0.000
147	A	150	ASN	0	0.072	-0.004	25.312	0.344	0.344	0.000	0.000	0.000	0.000
148	A	151	PRO	0	0.047	0.038	28.876	-0.058	-0.058	0.000	0.000	0.000	0.000
149	A	152	ALA	0	0.040	0.043	26.316	0.039	0.039	0.000	0.000	0.000	0.000
150	A	153	GLY	0	0.025	0.034	27.657	-0.196	-0.196	0.000	0.000	0.000	0.000
151	A	154	MET	0	0.015	0.008	30.064	0.017	0.017	0.000	0.000	0.000	0.000
152	A	155	VAL	0	-0.063	-0.030	25.821	0.074	0.074	0.000	0.000	0.000	0.000
153	A	156	THR	0	0.001	-0.027	25.144	-0.186	-0.186	0.000	0.000	0.000	0.000
154	A	157	GLU	-1	-0.709	-0.805	27.068	-9.075	-9.075	0.000	0.000	0.000	0.000
155	A	158	ALA	0	0.011	0.000	29.640	0.138	0.138	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.036	-0.009	23.270	0.070	0.070	0.000	0.000	0.000	0.000
157	A	160	LEU	0	0.002	0.002	25.303	-0.044	-0.044	0.000	0.000	0.000	0.000
158	A	161	ARG	1	0.782	0.875	27.646	8.884	8.884	0.000	0.000	0.000	0.000
159	A	162	TYR	0	-0.085	-0.074	29.959	0.148	0.148	0.000	0.000	0.000	0.000
160	A	163	THR	0	-0.027	-0.008	24.394	-0.167	-0.167	0.000	0.000	0.000	0.000
161	A	164	LYS	1	0.961	0.988	24.435	10.359	10.359	0.000	0.000	0.000	0.000
162	A	165	GLN	0	-0.003	0.013	17.035	0.005	0.005	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.919	-0.970	20.967	-11.332	-11.332	0.000	0.000	0.000	0.000
164	A	167	LYS	1	0.838	0.921	12.683	17.606	17.606	0.000	0.000	0.000	0.000
165	A	168	VAL	0	0.000	0.003	18.209	-0.575	-0.575	0.000	0.000	0.000	0.000
166	A	169	VAL	0	-0.026	-0.010	18.511	0.276	0.276	0.000	0.000	0.000	0.000
167	A	170	GLY	0	0.007	0.016	20.921	-0.277	-0.277	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.005	0.000	18.898	0.171	0.171	0.000	0.000	0.000	0.000
169	A	172	CYS	0	-0.019	-0.007	23.106	0.451	0.451	0.000	0.000	0.000	0.000
170	A	173	ASN	0	0.027	0.003	25.627	-0.162	-0.162	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.009	-0.013	27.068	0.175	0.175	0.000	0.000	0.000	0.000
172	A	175	PRO	0	0.059	0.030	27.877	0.216	0.216	0.000	0.000	0.000	0.000
173	A	176	ILE	0	0.036	0.017	25.417	0.253	0.253	0.000	0.000	0.000	0.000
174	A	177	GLY	0	0.036	0.020	28.305	0.161	0.161	0.000	0.000	0.000	0.000
175	A	178	MET	0	-0.044	-0.008	31.059	0.239	0.239	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.917	0.956	26.343	11.274	11.274	0.000	0.000	0.000	0.000
177	A	180	MET	0	-0.012	-0.005	28.346	0.086	0.086	0.000	0.000	0.000	0.000
178	A	181	GLY	0	-0.011	-0.002	31.884	0.235	0.235	0.000	0.000	0.000	0.000
179	A	182	VAL	0	-0.001	-0.018	35.112	0.259	0.259	0.000	0.000	0.000	0.000
180	A	183	ALA	0	0.028	0.032	33.529	0.237	0.237	0.000	0.000	0.000	0.000
181	A	184	LYS	1	0.965	0.987	35.297	8.340	8.340	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.065	-0.039	36.734	0.216	0.216	0.000	0.000	0.000	0.000
183	A	186	LEU	0	-0.034	-0.023	38.595	0.246	0.246	0.000	0.000	0.000	0.000
184	A	187	GLY	0	-0.065	-0.004	38.488	0.130	0.130	0.000	0.000	0.000	0.000
185	A	188	VAL	0	-0.071	-0.042	35.085	0.086	0.086	0.000	0.000	0.000	0.000
186	A	189	ASP	-1	-0.866	-0.917	30.711	-9.815	-9.815	0.000	0.000	0.000	0.000
187	A	190	ALA	0	0.002	-0.035	29.050	0.105	0.105	0.000	0.000	0.000	0.000
188	A	191	ASP	-1	-0.934	-0.967	27.795	-10.550	-10.550	0.000	0.000	0.000	0.000
189	A	192	ARG	1	0.832	0.883	29.452	8.757	8.757	0.000	0.000	0.000	0.000
190	A	193	VAL	0	-0.029	-0.002	32.283	0.332	0.332	0.000	0.000	0.000	0.000
191	A	194	HIS	0	0.013	0.019	28.864	-0.527	-0.527	0.000	0.000	0.000	0.000
192	A	195	ILE	0	-0.007	-0.011	31.425	0.359	0.359	0.000	0.000	0.000	0.000
193	A	196	ASP	-1	-0.810	-0.863	31.466	-9.188	-9.188	0.000	0.000	0.000	0.000
194	A	197	PHE	0	-0.037	-0.031	29.829	0.251	0.251	0.000	0.000	0.000	0.000
195	A	198	ALA	0	0.037	0.001	32.034	-0.118	-0.118	0.000	0.000	0.000	0.000
196	A	199	GLY	0	0.006	0.008	33.548	0.254	0.254	0.000	0.000	0.000	0.000
197	A	200	LEU	0	-0.017	0.003	32.512	-0.149	-0.149	0.000	0.000	0.000	0.000
198	A	201	ASN	0	0.132	0.059	29.246	-0.284	-0.284	0.000	0.000	0.000	0.000
199	A	202	HIS	0	-0.065	-0.029	30.270	0.441	0.441	0.000	0.000	0.000	0.000
200	A	203	MET	0	-0.008	0.017	33.610	0.387	0.387	0.000	0.000	0.000	0.000
201	A	204	VAL	0	0.014	0.018	31.649	0.170	0.170	0.000	0.000	0.000	0.000
202	A	205	PHE	0	0.021	-0.014	34.761	0.149	0.149	0.000	0.000	0.000	0.000
203	A	206	GLY	0	0.004	-0.004	35.396	-0.251	-0.251	0.000	0.000	0.000	0.000
204	A	207	LEU	0	-0.028	-0.025	36.529	0.262	0.262	0.000	0.000	0.000	0.000
205	A	208	HIS	1	0.877	0.920	37.098	7.989	7.989	0.000	0.000	0.000	0.000
206	A	209	VAL	0	0.009	0.007	36.289	-0.284	-0.284	0.000	0.000	0.000	0.000
207	A	210	TYR	0	-0.056	-0.047	34.677	0.337	0.337	0.000	0.000	0.000	0.000
208	A	211	LEU	0	-0.003	-0.009	35.746	-0.238	-0.238	0.000	0.000	0.000	0.000
209	A	212	ASP	-1	-0.772	-0.854	35.324	-8.396	-8.396	0.000	0.000	0.000	0.000
210	A	213	GLY	0	-0.025	-0.013	35.317	0.075	0.075	0.000	0.000	0.000	0.000
211	A	214	VAL	0	-0.003	0.007	36.034	0.148	0.148	0.000	0.000	0.000	0.000
212	A	215	GLU	-1	-0.792	-0.841	39.630	-7.602	-7.602	0.000	0.000	0.000	0.000
213	A	216	VAL	0	-0.045	-0.029	39.537	0.209	0.209	0.000	0.000	0.000	0.000
214	A	217	THR	0	0.014	-0.024	40.949	-0.037	-0.037	0.000	0.000	0.000	0.000
215	A	218	GLU	-1	-0.893	-0.949	42.226	-6.418	-6.418	0.000	0.000	0.000	0.000
216	A	219	LYS	1	0.944	0.983	43.980	7.167	7.167	0.000	0.000	0.000	0.000
217	A	220	VAL	0	0.004	-0.010	39.843	0.040	0.040	0.000	0.000	0.000	0.000
218	A	221	ILE	0	-0.005	0.002	43.143	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.828	-0.914	45.038	-6.214	-6.214	0.000	0.000	0.000	0.000
220	A	223	LEU	0	-0.017	-0.009	44.059	0.066	0.066	0.000	0.000	0.000	0.000
221	A	224	VAL	0	-0.028	-0.023	41.873	0.021	0.021	0.000	0.000	0.000	0.000
222	A	225	ALA	0	-0.046	-0.011	44.625	0.008	0.008	0.000	0.000	0.000	0.000
223	A	226	HIS	1	0.856	0.908	48.139	6.423	6.423	0.000	0.000	0.000	0.000
224	A	227	PRO	0	-0.034	0.028	44.977	0.137	0.137	0.000	0.000	0.000	0.000
225	A	240	LEU	0	0.016	-0.005	41.861	-0.017	-0.017	0.000	0.000	0.000	0.000
226	A	241	GLY	0	0.010	-0.009	43.742	0.058	0.058	0.000	0.000	0.000	0.000
227	A	242	TRP	0	-0.011	-0.004	42.050	0.130	0.130	0.000	0.000	0.000	0.000
228	A	243	GLU	-1	-0.840	-0.923	47.978	-5.940	-5.940	0.000	0.000	0.000	0.000
229	A	244	PRO	0	0.028	0.001	50.294	-0.086	-0.086	0.000	0.000	0.000	0.000
230	A	245	ASP	-1	-0.857	-0.931	50.912	-5.886	-5.886	0.000	0.000	0.000	0.000
231	A	246	PHE	0	-0.025	0.003	46.378	0.002	0.002	0.000	0.000	0.000	0.000
232	A	247	LEU	0	-0.021	-0.010	43.964	-0.091	-0.091	0.000	0.000	0.000	0.000
233	A	248	LYS	1	0.896	0.940	47.296	6.066	6.066	0.000	0.000	0.000	0.000
234	A	249	GLY	0	-0.029	-0.011	49.698	0.028	0.028	0.000	0.000	0.000	0.000
235	A	250	LEU	0	-0.063	-0.031	43.943	0.012	0.012	0.000	0.000	0.000	0.000
236	A	251	LYS	1	0.836	0.920	45.898	6.210	6.210	0.000	0.000	0.000	0.000
237	A	252	VAL	0	-0.001	0.011	40.652	-0.122	-0.122	0.000	0.000	0.000	0.000
238	A	253	LEU	0	0.002	0.002	37.378	0.116	0.116	0.000	0.000	0.000	0.000
239	A	254	PRO	0	0.013	0.006	38.772	-0.210	-0.210	0.000	0.000	0.000	0.000
240	A	255	CYS	0	-0.023	0.010	35.365	-0.148	-0.148	0.000	0.000	0.000	0.000
241	A	256	PRO	0	0.002	-0.033	35.618	0.213	0.213	0.000	0.000	0.000	0.000
242	A	257	TYR	0	0.047	0.017	33.196	0.101	0.101	0.000	0.000	0.000	0.000
243	A	258	HIS	0	0.063	0.032	37.974	0.145	0.145	0.000	0.000	0.000	0.000
244	A	259	ARG	1	0.883	0.951	39.442	8.040	8.040	0.000	0.000	0.000	0.000
245	A	260	TYR	0	-0.037	-0.024	39.169	0.054	0.054	0.000	0.000	0.000	0.000
246	A	261	TYR	0	-0.030	-0.025	39.590	0.202	0.202	0.000	0.000	0.000	0.000
247	A	262	PHE	0	-0.001	-0.013	43.579	0.122	0.122	0.000	0.000	0.000	0.000
248	A	263	GLN	0	-0.015	0.004	46.251	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	264	THR	0	0.039	-0.001	46.967	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	265	ASP	-1	-0.857	-0.924	48.030	-6.329	-6.329	0.000	0.000	0.000	0.000
251	A	266	LYS	1	0.872	0.936	45.453	7.051	7.051	0.000	0.000	0.000	0.000
252	A	267	MET	0	-0.042	-0.015	41.694	-0.064	-0.064	0.000	0.000	0.000	0.000
253	A	268	LEU	0	0.029	0.018	45.812	-0.077	-0.077	0.000	0.000	0.000	0.000
254	A	269	ALA	0	-0.004	-0.005	47.927	0.021	0.021	0.000	0.000	0.000	0.000
255	A	270	GLU	-1	-0.921	-0.969	43.758	-7.370	-7.370	0.000	0.000	0.000	0.000
256	A	271	GLU	-1	-0.782	-0.897	42.252	-7.626	-7.626	0.000	0.000	0.000	0.000
257	A	272	LEU	0	-0.022	-0.012	45.481	0.012	0.012	0.000	0.000	0.000	0.000
258	A	273	GLU	-1	-0.825	-0.887	47.186	-6.892	-6.892	0.000	0.000	0.000	0.000
259	A	274	ALA	0	0.032	0.020	43.429	0.009	0.009	0.000	0.000	0.000	0.000
260	A	275	ALA	0	-0.019	-0.011	45.479	-0.031	-0.031	0.000	0.000	0.000	0.000
261	A	276	LYS	1	0.892	0.953	46.396	6.281	6.281	0.000	0.000	0.000	0.000
262	A	277	THR	0	-0.038	-0.017	47.452	0.073	0.073	0.000	0.000	0.000	0.000
263	A	278	LYS	1	0.780	0.871	42.457	7.142	7.142	0.000	0.000	0.000	0.000
264	A	279	GLY	0	0.048	0.034	42.505	-0.128	-0.128	0.000	0.000	0.000	0.000
265	A	280	THR	0	-0.033	-0.045	40.074	-0.022	-0.022	0.000	0.000	0.000	0.000
266	A	281	ARG	1	0.945	0.978	33.278	9.151	9.151	0.000	0.000	0.000	0.000
267	A	282	ALA	0	0.003	-0.016	35.581	-0.246	-0.246	0.000	0.000	0.000	0.000
268	A	283	GLU	-1	-0.758	-0.829	36.070	-7.796	-7.796	0.000	0.000	0.000	0.000
269	A	284	VAL	0	0.004	0.003	36.575	-0.109	-0.109	0.000	0.000	0.000	0.000
270	A	285	VAL	0	-0.048	-0.041	31.361	-0.163	-0.163	0.000	0.000	0.000	0.000
271	A	286	GLN	0	0.064	0.035	32.556	-0.286	-0.286	0.000	0.000	0.000	0.000
272	A	287	GLN	0	-0.034	-0.010	33.677	-0.213	-0.213	0.000	0.000	0.000	0.000
273	A	288	LEU	0	0.022	0.017	30.816	-0.116	-0.116	0.000	0.000	0.000	0.000
274	A	289	GLU	-1	-0.864	-0.949	27.947	-11.658	-11.658	0.000	0.000	0.000	0.000
275	A	290	LYS	1	0.879	0.932	29.356	8.664	8.664	0.000	0.000	0.000	0.000
276	A	291	GLU	-1	-0.963	-0.964	31.078	-9.154	-9.154	0.000	0.000	0.000	0.000
277	A	292	LEU	0	-0.048	-0.031	25.996	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	293	PHE	0	0.051	0.007	24.078	-0.459	-0.459	0.000	0.000	0.000	0.000
279	A	294	GLU	-1	-0.803	-0.886	26.393	-10.586	-10.586	0.000	0.000	0.000	0.000
280	A	295	LEU	0	-0.058	-0.025	26.447	0.022	0.022	0.000	0.000	0.000	0.000
281	A	296	TYR	0	-0.056	-0.024	22.153	-0.294	-0.294	0.000	0.000	0.000	0.000
282	A	297	LYS	1	0.863	0.915	22.780	10.279	10.279	0.000	0.000	0.000	0.000
283	A	298	ASP	-1	-0.833	-0.942	23.321	-13.095	-13.095	0.000	0.000	0.000	0.000
284	A	299	PRO	0	-0.122	-0.019	21.353	-0.029	-0.029	0.000	0.000	0.000	0.000
285	A	314	ARG	1	1.039	1.019	24.945	11.292	11.292	0.000	0.000	0.000	0.000
286	A	315	GLY	0	-0.002	-0.002	26.837	-0.033	-0.033	0.000	0.000	0.000	0.000
287	A	316	GLY	0	-0.024	-0.030	29.164	0.015	0.015	0.000	0.000	0.000	0.000
288	A	317	ALA	0	-0.048	-0.033	25.853	0.205	0.205	0.000	0.000	0.000	0.000
289	A	318	TYR	0	-0.009	0.021	23.623	-0.102	-0.102	0.000	0.000	0.000	0.000
290	A	319	TYR	0	0.000	-0.011	22.241	0.065	0.065	0.000	0.000	0.000	0.000
291	A	320	SER	0	0.007	-0.015	17.752	-0.354	-0.354	0.000	0.000	0.000	0.000
292	A	321	ASP	-1	-0.839	-0.896	17.639	-16.996	-16.996	0.000	0.000	0.000	0.000
293	A	322	ALA	0	0.010	0.004	18.654	-0.526	-0.526	0.000	0.000	0.000	0.000
294	A	323	ALA	0	0.000	0.008	16.901	-0.169	-0.169	0.000	0.000	0.000	0.000
295	A	324	CYS	0	-0.021	-0.004	14.110	-1.181	-1.181	0.000	0.000	0.000	0.000
296	A	325	SER	0	-0.047	-0.026	14.250	-0.866	-0.866	0.000	0.000	0.000	0.000
297	A	326	LEU	0	0.063	0.045	15.962	-0.165	-0.165	0.000	0.000	0.000	0.000
298	A	327	ILE	0	-0.015	-0.007	10.298	-0.082	-0.082	0.000	0.000	0.000	0.000
299	A	328	SER	0	-0.012	-0.024	11.007	-0.656	-0.656	0.000	0.000	0.000	0.000
300	A	329	SER	0	-0.032	-0.060	12.081	-0.415	-0.415	0.000	0.000	0.000	0.000
301	A	330	ILE	0	0.000	0.011	12.008	0.275	0.275	0.000	0.000	0.000	0.000
302	A	331	TYR	0	-0.029	-0.022	4.963	-0.356	-0.356	0.000	0.000	0.000	0.000
303	A	332	ASN	0	-0.073	-0.048	9.919	-0.475	-0.475	0.000	0.000	0.000	0.000
304	A	333	ASP	-1	-0.864	-0.916	11.868	-14.253	-14.253	0.000	0.000	0.000	0.000
305	A	334	LYS	1	0.814	0.892	14.146	19.724	19.724	0.000	0.000	0.000	0.000
306	A	335	ARG	1	0.886	0.955	17.114	13.444	13.444	0.000	0.000	0.000	0.000
307	A	336	ASP	-1	-0.783	-0.846	18.831	-14.298	-14.298	0.000	0.000	0.000	0.000
308	A	337	ILE	0	-0.024	-0.028	21.623	-0.017	-0.017	0.000	0.000	0.000	0.000
309	A	338	GLN	0	-0.056	-0.049	17.969	-0.123	-0.123	0.000	0.000	0.000	0.000
310	A	339	PRO	0	-0.028	-0.004	23.478	0.183	0.183	0.000	0.000	0.000	0.000
311	A	340	VAL	0	-0.004	-0.004	20.992	-0.409	-0.409	0.000	0.000	0.000	0.000
312	A	341	ASN	0	-0.087	-0.044	24.302	0.839	0.839	0.000	0.000	0.000	0.000
313	A	342	THR	0	0.070	0.013	22.722	-0.676	-0.676	0.000	0.000	0.000	0.000
314	A	343	ARG	1	0.895	0.931	25.424	10.062	10.062	0.000	0.000	0.000	0.000
315	A	344	ASN	0	-0.017	-0.014	27.409	-0.189	-0.189	0.000	0.000	0.000	0.000
316	A	345	ASN	0	-0.027	-0.013	28.733	0.043	0.043	0.000	0.000	0.000	0.000
317	A	346	GLY	0	0.011	0.005	30.831	0.079	0.079	0.000	0.000	0.000	0.000
318	A	347	ALA	0	-0.006	0.021	30.923	0.179	0.179	0.000	0.000	0.000	0.000
319	A	348	ILE	0	-0.017	-0.017	33.069	0.175	0.175	0.000	0.000	0.000	0.000
320	A	349	ALA	0	0.040	0.012	36.004	-0.025	-0.025	0.000	0.000	0.000	0.000
321	A	350	SER	0	-0.085	-0.060	38.877	0.058	0.058	0.000	0.000	0.000	0.000
322	A	351	ILE	0	-0.029	-0.005	34.688	0.060	0.060	0.000	0.000	0.000	0.000
323	A	352	SER	0	0.021	0.008	35.811	-0.098	-0.098	0.000	0.000	0.000	0.000
324	A	353	ALA	0	0.049	0.013	32.846	-0.203	-0.203	0.000	0.000	0.000	0.000
325	A	354	GLU	-1	-0.854	-0.929	31.085	-8.953	-8.953	0.000	0.000	0.000	0.000
326	A	355	SER	0	-0.066	-0.044	30.739	-0.089	-0.089	0.000	0.000	0.000	0.000
327	A	356	ALA	0	-0.004	0.007	28.740	-0.136	-0.136	0.000	0.000	0.000	0.000
328	A	357	VAL	0	-0.029	-0.010	29.305	0.366	0.366	0.000	0.000	0.000	0.000
329	A	358	GLU	-1	-0.854	-0.928	27.964	-11.001	-11.001	0.000	0.000	0.000	0.000
330	A	359	VAL	0	0.000	-0.014	28.110	0.384	0.384	0.000	0.000	0.000	0.000
331	A	360	ASN	0	0.013	-0.001	27.060	-0.603	-0.603	0.000	0.000	0.000	0.000
332	A	361	CYS	0	-0.054	-0.016	23.590	0.331	0.331	0.000	0.000	0.000	0.000
333	A	362	VAL	0	0.020	0.016	21.697	-0.245	-0.245	0.000	0.000	0.000	0.000
334	A	363	ILE	0	-0.016	0.002	16.786	-0.010	-0.010	0.000	0.000	0.000	0.000
335	A	364	THR	0	-0.019	-0.019	17.388	-0.271	-0.271	0.000	0.000	0.000	0.000
336	A	365	LYS	1	0.916	0.934	8.006	21.738	21.738	0.000	0.000	0.000	0.000
337	A	366	ASP	-1	-0.882	-0.917	13.889	-13.807	-13.807	0.000	0.000	0.000	0.000
338	A	367	GLY	0	0.025	0.009	16.550	0.482	0.482	0.000	0.000	0.000	0.000
339	A	368	PRO	0	-0.017	-0.005	17.889	0.205	0.205	0.000	0.000	0.000	0.000
340	A	369	LYS	1	0.797	0.880	19.836	13.065	13.065	0.000	0.000	0.000	0.000
341	A	370	PRO	0	0.008	0.007	23.897	0.057	0.057	0.000	0.000	0.000	0.000
342	A	371	ILE	0	-0.008	0.003	27.191	0.178	0.178	0.000	0.000	0.000	0.000
343	A	372	ALA	0	-0.034	-0.018	29.859	0.110	0.110	0.000	0.000	0.000	0.000
344	A	373	VAL	0	0.009	0.001	33.275	0.035	0.035	0.000	0.000	0.000	0.000
345	A	374	GLY	0	0.005	0.018	35.618	0.223	0.223	0.000	0.000	0.000	0.000
346	A	375	ASP	-1	-0.797	-0.907	38.596	-7.392	-7.392	0.000	0.000	0.000	0.000
347	A	376	LEU	0	0.008	0.026	37.177	0.009	0.009	0.000	0.000	0.000	0.000
348	A	377	PRO	0	0.059	0.028	40.606	0.204	0.204	0.000	0.000	0.000	0.000
349	A	378	VAL	0	0.021	-0.002	43.951	-0.045	-0.045	0.000	0.000	0.000	0.000
350	A	379	ALA	0	-0.018	-0.005	46.389	-0.008	-0.008	0.000	0.000	0.000	0.000
351	A	380	VAL	0	0.029	0.012	41.371	0.036	0.036	0.000	0.000	0.000	0.000
352	A	381	ARG	1	0.851	0.934	42.230	6.845	6.845	0.000	0.000	0.000	0.000
353	A	382	GLY	0	0.022	0.008	43.034	-0.059	-0.059	0.000	0.000	0.000	0.000
354	A	383	LEU	0	-0.002	0.000	41.809	-0.037	-0.037	0.000	0.000	0.000	0.000
355	A	384	VAL	0	0.047	0.009	38.322	-0.089	-0.089	0.000	0.000	0.000	0.000
356	A	385	GLN	0	-0.001	0.002	39.486	-0.274	-0.274	0.000	0.000	0.000	0.000
357	A	386	GLN	0	0.005	0.001	41.702	-0.086	-0.086	0.000	0.000	0.000	0.000
358	A	387	ILE	0	0.000	0.010	37.058	-0.036	-0.036	0.000	0.000	0.000	0.000
359	A	388	LYS	1	0.795	0.903	32.776	8.957	8.957	0.000	0.000	0.000	0.000
360	A	389	SER	0	-0.028	-0.026	38.159	-0.059	-0.059	0.000	0.000	0.000	0.000
361	A	390	PHE	0	-0.018	-0.008	38.085	-0.044	-0.044	0.000	0.000	0.000	0.000
362	A	391	GLU	-1	-0.839	-0.935	33.376	-9.245	-9.245	0.000	0.000	0.000	0.000
363	A	392	ARG	1	0.914	0.958	35.819	7.772	7.772	0.000	0.000	0.000	0.000
364	A	393	VAL	0	0.035	0.027	37.233	-0.047	-0.047	0.000	0.000	0.000	0.000
365	A	394	ALA	0	-0.016	-0.015	37.363	0.008	0.008	0.000	0.000	0.000	0.000
366	A	395	ALA	0	-0.006	-0.014	33.457	-0.098	-0.098	0.000	0.000	0.000	0.000
367	A	396	GLU	-1	-0.862	-0.901	35.096	-7.892	-7.892	0.000	0.000	0.000	0.000
368	A	397	ALA	0	0.004	0.000	37.326	-0.003	-0.003	0.000	0.000	0.000	0.000
369	A	398	ALA	0	-0.053	-0.013	34.492	0.003	0.003	0.000	0.000	0.000	0.000
370	A	399	VAL	0	0.014	0.018	32.530	-0.160	-0.160	0.000	0.000	0.000	0.000
371	A	400	THR	0	-0.044	-0.035	35.063	0.077	0.077	0.000	0.000	0.000	0.000
372	A	401	GLY	0	-0.002	-0.002	38.580	0.080	0.080	0.000	0.000	0.000	0.000
373	A	402	ASP	-1	-0.836	-0.885	40.265	-6.684	-6.684	0.000	0.000	0.000	0.000
374	A	403	TYR	0	-0.041	-0.050	43.382	0.003	0.003	0.000	0.000	0.000	0.000
375	A	404	GLN	0	-0.011	-0.010	45.809	0.138	0.138	0.000	0.000	0.000	0.000
376	A	405	THR	0	-0.008	-0.029	41.457	0.032	0.032	0.000	0.000	0.000	0.000
377	A	406	ALA	0	0.002	-0.010	42.553	-0.069	-0.069	0.000	0.000	0.000	0.000
378	A	407	LEU	0	-0.024	-0.009	43.479	-0.024	-0.024	0.000	0.000	0.000	0.000
379	A	408	VAL	0	0.017	0.022	45.665	0.075	0.075	0.000	0.000	0.000	0.000
380	A	409	ALA	0	0.000	0.003	41.419	0.019	0.019	0.000	0.000	0.000	0.000
381	A	410	MET	0	-0.038	-0.009	43.506	-0.084	-0.084	0.000	0.000	0.000	0.000
382	A	411	THR	0	-0.028	-0.041	45.157	0.083	0.083	0.000	0.000	0.000	0.000
383	A	412	ILE	0	-0.025	-0.001	43.235	0.085	0.085	0.000	0.000	0.000	0.000
384	A	413	ASN	0	-0.013	0.004	41.564	0.051	0.051	0.000	0.000	0.000	0.000
385	A	414	PRO	0	-0.013	-0.022	43.571	0.111	0.111	0.000	0.000	0.000	0.000
386	A	415	LEU	0	-0.033	-0.013	42.763	0.099	0.099	0.000	0.000	0.000	0.000
387	A	416	VAL	0	-0.037	-0.009	46.091	0.041	0.041	0.000	0.000	0.000	0.000
388	A	417	PRO	0	-0.004	0.006	48.772	0.055	0.055	0.000	0.000	0.000	0.000
389	A	418	SER	0	0.020	0.000	52.324	0.073	0.073	0.000	0.000	0.000	0.000
390	A	419	ASP	-1	-0.768	-0.884	52.097	-5.863	-5.863	0.000	0.000	0.000	0.000
391	A	420	THR	0	-0.071	-0.040	52.964	-0.032	-0.032	0.000	0.000	0.000	0.000
392	A	421	ILE	0	0.007	-0.002	50.773	-0.041	-0.041	0.000	0.000	0.000	0.000
393	A	422	ALA	0	-0.003	0.007	48.801	-0.115	-0.115	0.000	0.000	0.000	0.000
394	A	423	LYS	1	0.850	0.890	48.773	5.976	5.976	0.000	0.000	0.000	0.000
395	A	424	GLN	0	-0.014	-0.001	50.217	-0.090	-0.090	0.000	0.000	0.000	0.000
396	A	425	ILE	0	0.041	0.016	45.680	-0.087	-0.087	0.000	0.000	0.000	0.000
397	A	426	LEU	0	-0.016	-0.002	44.247	-0.153	-0.153	0.000	0.000	0.000	0.000
398	A	427	ASP	-1	-0.727	-0.833	45.900	-6.477	-6.477	0.000	0.000	0.000	0.000
399	A	428	GLU	-1	-0.799	-0.865	47.492	-6.598	-6.598	0.000	0.000	0.000	0.000
400	A	429	MET	0	-0.033	-0.026	41.135	-0.083	-0.083	0.000	0.000	0.000	0.000
401	A	430	LEU	0	-0.030	-0.013	42.369	-0.205	-0.205	0.000	0.000	0.000	0.000
402	A	431	GLU	-1	-0.825	-0.889	43.184	-6.975	-6.975	0.000	0.000	0.000	0.000
403	A	432	ALA	0	-0.047	-0.026	43.259	-0.086	-0.086	0.000	0.000	0.000	0.000
404	A	433	HIS	0	-0.052	-0.035	38.589	-0.209	-0.209	0.000	0.000	0.000	0.000
405	A	434	LYS	1	0.839	0.912	39.170	6.788	6.788	0.000	0.000	0.000	0.000
406	A	435	GLU	-1	-0.926	-0.955	37.691	-8.424	-8.424	0.000	0.000	0.000	0.000
407	A	436	TYR	0	-0.050	-0.022	33.015	-0.148	-0.148	0.000	0.000	0.000	0.000
408	A	437	LEU	0	0.003	0.007	35.226	-0.186	-0.186	0.000	0.000	0.000	0.000
409	A	438	PRO	0	0.049	0.053	33.711	0.262	0.262	0.000	0.000	0.000	0.000
410	A	439	GLN	0	-0.048	-0.056	35.455	0.218	0.218	0.000	0.000	0.000	0.000
411	A	440	PHE	0	-0.009	-0.012	37.906	0.193	0.193	0.000	0.000	0.000	0.000
412	A	441	PHE	0	-0.023	-0.017	40.408	0.272	0.272	0.000	0.000	0.000	0.000
413	A	442	LYS	1	0.891	0.946	38.549	7.723	7.723	0.000	0.000	0.000	0.000
414	A	443	GLN	0	-0.001	-0.004	40.000	-0.155	-0.155	0.000	0.000	0.000	0.000
415	A	444	ALA	0	-0.013	0.000	39.843	-0.184	-0.184	0.000	0.000	0.000	0.000
416	A	445	LYS	1	0.941	0.985	35.509	8.545	8.545	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ARG)