FMO DATABASE

FMODB ID: VK591

Calculation Name: 5HXK-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5HXK

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SIU9

Base Structure: X-ray

Registration Date: 2023-09-26

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	404
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6560814.189082
FMO2-HF: Nuclear repulsion	6408390.940655
FMO2-HF: Total energy	-152423.248427
FMO2-MP2: Total energy	-152874.895723

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-13.899	-4.868	2.307	-3.801	-7.535	-0.01

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.008 / q_NPA : -0.003

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	2	SER	0	0.021	0.001	3.791	-1.424	0.547	-0.032	-0.905	-1.033	0.005
4	A	3	ARG	1	0.811	0.923	6.359	-0.870	-0.870	0.000	0.000	0.000	0.000
5	A	4	VAL	0	0.004	-0.015	9.892	-0.160	-0.160	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.840	-0.917	12.820	0.672	0.672	0.000	0.000	0.000	0.000
7	A	6	ARG	1	0.937	0.984	16.396	-0.198	-0.198	0.000	0.000	0.000	0.000
8	A	7	LEU	0	0.001	0.002	19.285	0.040	0.040	0.000	0.000	0.000	0.000
9	A	8	PRO	0	0.001	-0.014	21.766	-0.022	-0.022	0.000	0.000	0.000	0.000
10	A	9	ASN	0	0.004	0.001	24.306	-0.001	-0.001	0.000	0.000	0.000	0.000
11	A	10	GLY	0	-0.034	-0.027	24.096	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	11	LEU	0	-0.004	0.017	19.705	-0.015	-0.015	0.000	0.000	0.000	0.000
13	A	12	VAL	0	-0.017	-0.001	15.841	0.052	0.052	0.000	0.000	0.000	0.000
14	A	13	VAL	0	0.005	-0.001	14.970	-0.054	-0.054	0.000	0.000	0.000	0.000
15	A	14	ALA	0	-0.008	-0.012	10.388	0.072	0.072	0.000	0.000	0.000	0.000
16	A	15	LEU	0	-0.022	0.000	8.345	-0.168	-0.168	0.000	0.000	0.000	0.000
17	A	16	GLU	-1	-0.787	-0.886	2.862	-4.916	-3.632	0.313	-0.452	-1.145	-0.003
18	A	17	GLU	-1	-0.858	-0.933	5.415	2.050	2.050	0.000	0.000	0.000	0.000
19	A	18	ARG	1	0.730	0.821	2.693	6.005	9.330	1.861	-1.221	-3.965	0.001
20	A	19	ASP	-1	-0.916	-0.939	3.875	-0.201	-0.064	-0.001	-0.027	-0.110	0.000
21	A	20	PHE	0	-0.008	-0.015	5.849	-0.987	-0.987	0.000	0.000	0.000	0.000
22	A	21	PRO	0	0.022	0.031	8.076	0.301	0.301	0.000	0.000	0.000	0.000
23	A	22	GLY	0	-0.001	-0.027	10.994	-0.069	-0.069	0.000	0.000	0.000	0.000
24	A	23	VAL	0	-0.024	-0.005	10.951	0.073	0.073	0.000	0.000	0.000	0.000
25	A	24	ALA	0	-0.006	-0.012	11.978	-0.088	-0.088	0.000	0.000	0.000	0.000
26	A	25	PHE	0	0.002	0.000	12.291	0.068	0.068	0.000	0.000	0.000	0.000
27	A	26	GLN	0	-0.001	-0.004	14.375	-0.036	-0.036	0.000	0.000	0.000	0.000
28	A	27	LEU	0	-0.011	-0.004	16.029	0.044	0.044	0.000	0.000	0.000	0.000
29	A	28	LEU	0	-0.034	-0.013	18.093	-0.034	-0.034	0.000	0.000	0.000	0.000
30	A	29	VAL	0	0.058	0.018	20.753	0.040	0.040	0.000	0.000	0.000	0.000
31	A	30	PRO	0	0.016	0.028	24.232	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	31	ALA	0	0.012	0.002	26.060	0.015	0.015	0.000	0.000	0.000	0.000
33	A	32	GLY	0	0.035	0.016	28.184	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	33	ALA	0	0.037	0.021	29.790	0.016	0.016	0.000	0.000	0.000	0.000
35	A	34	VAL	0	-0.033	-0.007	29.477	0.016	0.016	0.000	0.000	0.000	0.000
36	A	35	ASN	0	0.003	-0.012	29.989	0.005	0.005	0.000	0.000	0.000	0.000
37	A	36	ASP	-1	-0.753	-0.863	33.718	-0.141	-0.141	0.000	0.000	0.000	0.000
38	A	37	PRO	0	-0.028	-0.017	35.904	0.004	0.004	0.000	0.000	0.000	0.000
39	A	38	GLU	-1	-0.877	-0.942	39.314	-0.106	-0.106	0.000	0.000	0.000	0.000
40	A	39	GLY	0	-0.015	0.009	41.984	0.006	0.006	0.000	0.000	0.000	0.000
41	A	40	MET	0	-0.110	-0.065	40.131	0.004	0.004	0.000	0.000	0.000	0.000
42	A	41	GLU	-1	-0.799	-0.897	38.223	-0.128	-0.128	0.000	0.000	0.000	0.000
43	A	42	GLY	0	0.055	0.000	36.152	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	43	ALA	0	-0.054	-0.009	36.274	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	44	ALA	0	0.023	0.005	30.867	0.002	0.002	0.000	0.000	0.000	0.000
46	A	45	ALA	0	0.003	0.002	31.887	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	46	LEU	0	-0.032	-0.016	33.254	0.000	0.000	0.000	0.000	0.000	0.000
48	A	47	LEU	0	-0.014	-0.016	32.846	0.004	0.004	0.000	0.000	0.000	0.000
49	A	48	GLU	-1	-0.822	-0.879	28.074	-0.226	-0.226	0.000	0.000	0.000	0.000
50	A	49	GLY	0	0.048	0.021	30.860	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	50	TRP	0	-0.085	-0.078	33.259	0.008	0.008	0.000	0.000	0.000	0.000
52	A	51	LEU	0	0.022	0.013	28.902	0.011	0.011	0.000	0.000	0.000	0.000
53	A	52	TRP	0	-0.060	-0.022	25.523	0.019	0.019	0.000	0.000	0.000	0.000
54	A	53	LYS	1	0.820	0.911	32.212	0.139	0.139	0.000	0.000	0.000	0.000
55	A	54	GLY	0	0.018	-0.001	34.141	0.009	0.009	0.000	0.000	0.000	0.000
56	A	55	ALA	0	0.024	0.023	31.847	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	56	GLY	0	0.033	0.039	33.825	0.003	0.003	0.000	0.000	0.000	0.000
58	A	57	ASP	-1	-0.902	-0.952	35.224	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	58	LEU	0	-0.056	-0.020	32.116	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	59	ASP	-1	-0.829	-0.930	36.184	-0.083	-0.083	0.000	0.000	0.000	0.000
61	A	60	ALA	0	0.040	0.017	35.435	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	61	ARG	1	0.907	0.952	34.727	0.102	0.102	0.000	0.000	0.000	0.000
63	A	62	ALA	0	-0.013	-0.010	34.892	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	63	LEU	0	0.011	0.013	29.711	0.002	0.002	0.000	0.000	0.000	0.000
65	A	64	ALA	0	-0.005	-0.002	30.391	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	65	GLN	0	0.028	0.007	30.007	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	66	ALA	0	0.011	0.022	30.405	-0.003	-0.003	0.000	0.000	0.000	0.000
68	A	67	LEU	0	0.028	0.009	24.621	0.002	0.002	0.000	0.000	0.000	0.000
69	A	68	ASP	-1	-0.864	-0.919	25.647	-0.236	-0.236	0.000	0.000	0.000	0.000
70	A	69	ALA	0	-0.068	-0.031	26.908	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	70	LEU	0	-0.036	-0.008	23.703	0.009	0.009	0.000	0.000	0.000	0.000
72	A	71	GLY	0	-0.005	0.005	22.727	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	72	VAL	0	-0.034	-0.012	20.732	-0.050	-0.050	0.000	0.000	0.000	0.000
74	A	73	ARG	1	0.886	0.944	19.233	0.393	0.393	0.000	0.000	0.000	0.000
75	A	74	ARG	1	0.859	0.898	19.877	0.212	0.212	0.000	0.000	0.000	0.000
76	A	75	SER	0	-0.029	-0.009	21.442	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	76	SER	0	-0.044	-0.048	22.413	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	77	GLY	0	0.028	0.027	24.593	0.001	0.001	0.000	0.000	0.000	0.000
79	A	78	ALA	0	-0.007	0.007	25.771	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	79	GLY	0	0.031	0.010	26.245	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	80	LEU	0	-0.047	-0.025	27.270	0.022	0.022	0.000	0.000	0.000	0.000
82	A	81	GLU	-1	-0.788	-0.892	25.086	-0.267	-0.267	0.000	0.000	0.000	0.000
83	A	82	TYR	0	-0.021	0.007	21.212	-0.005	-0.005	0.000	0.000	0.000	0.000
84	A	83	THR	0	-0.024	-0.010	25.334	-0.018	-0.018	0.000	0.000	0.000	0.000
85	A	84	ALA	0	-0.029	-0.001	20.566	0.010	0.010	0.000	0.000	0.000	0.000
86	A	85	PHE	0	-0.001	-0.015	20.915	0.005	0.005	0.000	0.000	0.000	0.000
87	A	86	ALA	0	0.007	0.014	17.806	-0.011	-0.011	0.000	0.000	0.000	0.000
88	A	87	ALA	0	0.004	0.000	17.625	0.034	0.034	0.000	0.000	0.000	0.000
89	A	88	ALA	0	-0.023	-0.018	15.388	-0.059	-0.059	0.000	0.000	0.000	0.000
90	A	89	PHE	0	0.002	0.000	15.998	0.026	0.026	0.000	0.000	0.000	0.000
91	A	90	LEU	0	0.047	0.031	15.718	-0.050	-0.050	0.000	0.000	0.000	0.000
92	A	91	PRO	0	0.036	0.006	13.369	0.026	0.026	0.000	0.000	0.000	0.000
93	A	92	GLU	-1	-0.904	-0.955	16.156	0.056	0.056	0.000	0.000	0.000	0.000
94	A	93	VAL	0	-0.037	-0.006	19.646	0.022	0.022	0.000	0.000	0.000	0.000
95	A	94	LEU	0	-0.033	-0.006	15.847	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	95	ASP	-1	-0.816	-0.915	19.492	0.232	0.232	0.000	0.000	0.000	0.000
97	A	96	GLU	-1	-0.781	-0.852	22.208	0.002	0.002	0.000	0.000	0.000	0.000
98	A	97	VAL	0	-0.005	-0.007	20.393	-0.022	-0.022	0.000	0.000	0.000	0.000
99	A	98	PHE	0	0.026	-0.005	15.937	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	99	ARG	1	0.849	0.901	21.924	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	100	LEU	0	-0.024	-0.012	25.446	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	101	TYR	0	0.023	-0.002	22.700	-0.019	-0.019	0.000	0.000	0.000	0.000
103	A	102	ALA	0	0.030	0.028	24.699	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	103	LEU	0	-0.015	0.004	25.938	0.000	0.000	0.000	0.000	0.000	0.000
105	A	104	LEU	0	-0.027	-0.008	26.161	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	105	LEU	0	0.000	0.010	23.644	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	106	THR	0	-0.026	-0.013	28.000	0.004	0.004	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.873	0.939	30.562	0.000	0.000	0.000	0.000	0.000	0.000
109	A	108	PRO	0	0.049	0.035	32.067	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	109	ARG	1	0.805	0.889	34.035	0.056	0.056	0.000	0.000	0.000	0.000
111	A	110	LEU	0	-0.023	-0.001	34.770	0.003	0.003	0.000	0.000	0.000	0.000
112	A	111	PRO	0	-0.014	0.002	38.219	0.005	0.005	0.000	0.000	0.000	0.000
113	A	112	GLU	-1	-0.813	-0.924	41.403	-0.065	-0.065	0.000	0.000	0.000	0.000
114	A	113	GLU	-1	-0.919	-0.953	44.081	-0.076	-0.076	0.000	0.000	0.000	0.000
115	A	114	GLY	0	-0.028	-0.015	40.721	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	115	LEU	0	0.012	0.008	40.058	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	116	GLU	-1	-0.739	-0.846	41.535	-0.103	-0.103	0.000	0.000	0.000	0.000
118	A	117	ALA	0	-0.042	-0.016	40.781	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	118	VAL	0	-0.058	-0.022	36.327	-0.010	-0.010	0.000	0.000	0.000	0.000
120	A	119	ARG	1	0.773	0.837	38.419	0.091	0.091	0.000	0.000	0.000	0.000
121	A	120	SER	0	-0.012	-0.006	40.851	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	121	VAL	0	-0.001	-0.005	35.442	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	122	ALA	0	0.011	0.008	36.316	-0.011	-0.011	0.000	0.000	0.000	0.000
124	A	123	LEU	0	-0.016	-0.012	37.343	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	124	GLN	0	0.006	0.008	38.826	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	125	ALA	0	0.001	0.006	34.115	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	126	LEU	0	-0.014	0.001	36.093	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	127	LEU	0	0.010	0.008	37.727	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	128	SER	0	-0.012	-0.009	35.790	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	129	LEU	0	-0.036	-0.009	34.164	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	130	GLU	-1	-0.798	-0.906	36.922	-0.180	-0.180	0.000	0.000	0.000	0.000
132	A	131	ASP	-1	-0.928	-0.942	38.970	-0.189	-0.189	0.000	0.000	0.000	0.000
133	A	132	GLN	0	-0.071	-0.040	33.036	-0.033	-0.033	0.000	0.000	0.000	0.000
134	A	133	PRO	0	0.033	0.010	36.354	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	134	ALA	0	0.028	0.022	33.280	0.003	0.003	0.000	0.000	0.000	0.000
136	A	135	ARG	1	0.920	0.947	30.027	0.301	0.301	0.000	0.000	0.000	0.000
137	A	136	LYS	1	0.844	0.936	33.331	0.187	0.187	0.000	0.000	0.000	0.000
138	A	137	LEU	0	-0.031	-0.010	36.564	0.008	0.008	0.000	0.000	0.000	0.000
139	A	138	LEU	0	0.005	-0.007	30.453	0.007	0.007	0.000	0.000	0.000	0.000
140	A	139	SER	0	-0.062	-0.047	33.687	0.006	0.006	0.000	0.000	0.000	0.000
141	A	140	GLU	-1	-0.845	-0.936	34.534	-0.158	-0.158	0.000	0.000	0.000	0.000
142	A	141	LEU	0	-0.031	-0.012	33.979	0.010	0.010	0.000	0.000	0.000	0.000
143	A	142	ARG	1	0.942	0.966	27.291	0.302	0.302	0.000	0.000	0.000	0.000
144	A	143	ARG	1	0.821	0.898	34.503	0.164	0.164	0.000	0.000	0.000	0.000
145	A	144	LYS	1	0.864	0.942	37.470	0.175	0.175	0.000	0.000	0.000	0.000
146	A	145	VAL	0	0.004	0.036	34.097	0.008	0.008	0.000	0.000	0.000	0.000
147	A	146	PHE	0	0.000	0.000	31.368	0.005	0.005	0.000	0.000	0.000	0.000
148	A	147	ARG	1	0.837	0.915	37.157	0.113	0.113	0.000	0.000	0.000	0.000
149	A	148	SER	0	-0.001	-0.008	34.959	0.004	0.004	0.000	0.000	0.000	0.000
150	A	149	PRO	0	0.028	-0.009	34.930	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	150	HIS	0	0.060	0.058	30.298	-0.007	-0.007	0.000	0.000	0.000	0.000
152	A	151	GLY	0	-0.014	0.008	32.710	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	152	ARG	1	0.724	0.851	34.770	0.131	0.131	0.000	0.000	0.000	0.000
154	A	153	GLU	-1	-0.774	-0.860	33.248	-0.260	-0.260	0.000	0.000	0.000	0.000
155	A	154	PRO	0	-0.034	-0.029	29.531	0.011	0.011	0.000	0.000	0.000	0.000
156	A	155	LEU	0	-0.037	-0.016	32.027	0.004	0.004	0.000	0.000	0.000	0.000
157	A	156	GLY	0	0.012	0.001	34.184	0.011	0.011	0.000	0.000	0.000	0.000
158	A	157	ARG	1	0.804	0.890	37.139	0.130	0.130	0.000	0.000	0.000	0.000
159	A	158	GLU	-1	-0.819	-0.895	40.682	-0.125	-0.125	0.000	0.000	0.000	0.000
160	A	159	GLU	-1	-0.778	-0.891	43.251	-0.119	-0.119	0.000	0.000	0.000	0.000
161	A	160	GLY	0	0.019	0.024	42.053	0.006	0.006	0.000	0.000	0.000	0.000
162	A	161	LEU	0	-0.021	-0.015	37.677	0.006	0.006	0.000	0.000	0.000	0.000
163	A	162	LYS	1	0.833	0.900	41.762	0.123	0.123	0.000	0.000	0.000	0.000
164	A	163	GLY	0	0.004	0.021	45.377	0.005	0.005	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.018	0.010	41.614	0.007	0.007	0.000	0.000	0.000	0.000
166	A	165	ARG	1	0.993	0.992	43.676	0.066	0.066	0.000	0.000	0.000	0.000
167	A	166	ALA	0	0.093	0.047	42.759	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	167	GLU	-1	-0.803	-0.893	42.267	-0.045	-0.045	0.000	0.000	0.000	0.000
169	A	168	ALA	0	-0.034	-0.019	42.920	0.003	0.003	0.000	0.000	0.000	0.000
170	A	169	LEU	0	0.044	0.024	38.018	0.000	0.000	0.000	0.000	0.000	0.000
171	A	170	LYS	1	0.848	0.921	38.003	0.052	0.052	0.000	0.000	0.000	0.000
172	A	171	ALA	0	-0.038	-0.021	38.150	0.004	0.004	0.000	0.000	0.000	0.000
173	A	172	ASP	-1	-0.796	-0.889	35.985	-0.093	-0.093	0.000	0.000	0.000	0.000
174	A	173	TYR	0	-0.033	-0.043	31.318	0.002	0.002	0.000	0.000	0.000	0.000
175	A	174	ARG	1	0.869	0.918	33.561	0.040	0.040	0.000	0.000	0.000	0.000
176	A	175	ARG	1	0.844	0.938	34.751	0.071	0.071	0.000	0.000	0.000	0.000
177	A	176	ARG	1	0.775	0.854	31.444	0.125	0.125	0.000	0.000	0.000	0.000
178	A	177	TYR	0	0.004	0.005	27.731	-0.013	-0.013	0.000	0.000	0.000	0.000
179	A	178	THR	0	-0.010	-0.014	27.837	0.019	0.019	0.000	0.000	0.000	0.000
180	A	179	PRO	0	-0.001	-0.006	24.809	-0.017	-0.017	0.000	0.000	0.000	0.000
181	A	180	LYS	1	0.867	0.944	24.066	-0.033	-0.033	0.000	0.000	0.000	0.000
182	A	181	GLY	0	0.092	0.040	23.593	-0.013	-0.013	0.000	0.000	0.000	0.000
183	A	182	ALA	0	-0.094	-0.025	22.265	-0.034	-0.034	0.000	0.000	0.000	0.000
184	A	183	ILE	0	-0.017	-0.013	16.010	0.026	0.026	0.000	0.000	0.000	0.000
185	A	184	LEU	0	-0.012	-0.002	15.499	-0.045	-0.045	0.000	0.000	0.000	0.000
186	A	185	ALA	0	-0.012	0.009	11.378	0.075	0.075	0.000	0.000	0.000	0.000
187	A	186	VAL	0	0.021	-0.006	10.944	-0.110	-0.110	0.000	0.000	0.000	0.000
188	A	187	ALA	0	0.025	0.010	7.106	0.083	0.083	0.000	0.000	0.000	0.000
189	A	188	GLY	0	0.013	-0.006	7.391	-0.355	-0.355	0.000	0.000	0.000	0.000
190	A	189	GLY	0	0.038	0.038	8.565	0.660	0.660	0.000	0.000	0.000	0.000
191	A	190	VAL	0	-0.069	-0.044	9.743	-0.155	-0.155	0.000	0.000	0.000	0.000
192	A	191	SER	0	0.060	0.035	10.412	0.163	0.163	0.000	0.000	0.000	0.000
193	A	192	TRP	0	0.020	-0.008	11.128	-0.244	-0.244	0.000	0.000	0.000	0.000
194	A	193	GLU	-1	-0.888	-0.957	12.631	0.991	0.991	0.000	0.000	0.000	0.000
195	A	194	ARG	1	0.858	0.914	15.241	-0.520	-0.520	0.000	0.000	0.000	0.000
196	A	195	LEU	0	0.014	0.016	12.576	-0.114	-0.114	0.000	0.000	0.000	0.000
197	A	196	ARG	1	0.928	0.963	15.850	-0.486	-0.486	0.000	0.000	0.000	0.000
198	A	197	ALA	0	-0.017	-0.014	18.084	-0.061	-0.061	0.000	0.000	0.000	0.000
199	A	198	ALA	0	0.012	0.017	18.626	-0.051	-0.051	0.000	0.000	0.000	0.000
200	A	199	LEU	0	-0.026	-0.020	16.574	-0.053	-0.053	0.000	0.000	0.000	0.000
201	A	200	GLU	-1	-0.951	-0.957	20.839	0.127	0.127	0.000	0.000	0.000	0.000
202	A	201	PRO	0	0.050	0.015	23.804	-0.018	-0.018	0.000	0.000	0.000	0.000
203	A	202	PHE	0	-0.040	-0.039	21.744	-0.026	-0.026	0.000	0.000	0.000	0.000
204	A	203	LEU	0	-0.068	-0.032	23.195	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	204	ALA	0	0.001	0.007	26.054	-0.005	-0.005	0.000	0.000	0.000	0.000
206	A	205	TRP	0	-0.050	-0.019	23.145	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	206	GLU	-1	-0.904	-0.956	28.361	0.074	0.074	0.000	0.000	0.000	0.000
208	A	207	GLY	0	-0.002	-0.013	30.524	-0.014	-0.014	0.000	0.000	0.000	0.000
209	A	208	GLU	-1	-0.928	-0.953	31.123	0.023	0.023	0.000	0.000	0.000	0.000
210	A	209	GLU	-1	-0.906	-0.950	27.254	-0.022	-0.022	0.000	0.000	0.000	0.000
211	A	210	ALA	0	0.007	0.019	27.892	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	211	LEU	0	-0.028	-0.014	29.929	0.000	0.000	0.000	0.000	0.000	0.000
213	A	212	TYR	0	0.001	-0.029	28.144	-0.014	-0.014	0.000	0.000	0.000	0.000
214	A	213	PRO	0	-0.026	-0.001	31.380	0.010	0.010	0.000	0.000	0.000	0.000
215	A	214	ALA	0	0.039	0.010	32.721	-0.010	-0.010	0.000	0.000	0.000	0.000
216	A	215	PRO	0	-0.042	-0.024	31.034	0.001	0.001	0.000	0.000	0.000	0.000
217	A	216	GLU	-1	-0.860	-0.922	34.014	-0.097	-0.097	0.000	0.000	0.000	0.000
218	A	217	LEU	0	-0.005	0.002	34.267	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	218	SER	0	-0.041	-0.043	37.963	0.011	0.011	0.000	0.000	0.000	0.000
220	A	219	GLU	-1	-0.833	-0.912	40.778	-0.113	-0.113	0.000	0.000	0.000	0.000
221	A	220	PRO	0	0.010	0.016	39.724	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	221	HIS	0	-0.068	-0.041	41.781	0.006	0.006	0.000	0.000	0.000	0.000
223	A	222	ARG	1	0.886	0.938	42.335	0.132	0.132	0.000	0.000	0.000	0.000
224	A	223	PHE	0	-0.010	-0.001	39.115	0.007	0.007	0.000	0.000	0.000	0.000
225	A	224	VAL	0	0.013	0.004	43.663	-0.009	-0.009	0.000	0.000	0.000	0.000
226	A	225	LEU	0	-0.045	-0.020	41.194	0.005	0.005	0.000	0.000	0.000	0.000
227	A	226	ARG	1	0.870	0.907	45.089	0.121	0.121	0.000	0.000	0.000	0.000
228	A	227	ARG	1	0.852	0.906	43.718	0.164	0.164	0.000	0.000	0.000	0.000
229	A	228	PRO	0	0.030	0.023	46.785	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	229	THR	0	-0.018	-0.023	42.063	0.000	0.000	0.000	0.000	0.000	0.000
231	A	230	ALA	0	0.008	0.005	42.945	0.004	0.004	0.000	0.000	0.000	0.000
232	A	231	GLN	0	-0.034	-0.020	38.001	0.001	0.001	0.000	0.000	0.000	0.000
233	A	232	VAL	0	-0.014	0.013	41.978	0.001	0.001	0.000	0.000	0.000	0.000
234	A	233	GLN	0	-0.042	-0.021	37.074	-0.026	-0.026	0.000	0.000	0.000	0.000
235	A	234	ILE	0	0.026	0.004	37.834	0.013	0.013	0.000	0.000	0.000	0.000
236	A	235	GLY	0	0.018	0.001	35.353	-0.018	-0.018	0.000	0.000	0.000	0.000
237	A	236	LEU	0	-0.028	-0.004	34.734	0.018	0.018	0.000	0.000	0.000	0.000
238	A	237	ALA	0	0.014	0.000	33.197	-0.019	-0.019	0.000	0.000	0.000	0.000
239	A	238	TYR	0	-0.005	-0.017	32.441	0.014	0.014	0.000	0.000	0.000	0.000
240	A	239	PRO	0	0.022	0.015	31.779	-0.019	-0.019	0.000	0.000	0.000	0.000
241	A	240	ASP	-1	-0.811	-0.896	26.875	-0.321	-0.321	0.000	0.000	0.000	0.000
242	A	241	VAL	0	0.003	0.025	24.850	0.009	0.009	0.000	0.000	0.000	0.000
243	A	242	GLY	0	0.028	-0.001	23.682	-0.029	-0.029	0.000	0.000	0.000	0.000
244	A	243	PRO	0	-0.057	-0.054	18.481	0.004	0.004	0.000	0.000	0.000	0.000
245	A	244	GLU	-1	-0.896	-0.946	20.324	-0.213	-0.213	0.000	0.000	0.000	0.000
246	A	245	ASP	-1	-0.789	-0.903	22.107	-0.178	-0.178	0.000	0.000	0.000	0.000
247	A	246	PRO	0	-0.047	-0.023	22.196	-0.029	-0.029	0.000	0.000	0.000	0.000
248	A	247	GLY	0	0.010	0.010	23.028	-0.005	-0.005	0.000	0.000	0.000	0.000
249	A	248	PHE	0	0.007	0.010	16.727	-0.062	-0.062	0.000	0.000	0.000	0.000
250	A	249	TYR	0	0.032	-0.005	14.652	-0.090	-0.090	0.000	0.000	0.000	0.000
251	A	250	ALA	0	0.044	0.028	20.141	-0.025	-0.025	0.000	0.000	0.000	0.000
252	A	251	ALA	0	0.052	0.032	23.700	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	252	ARG	1	0.923	0.967	13.651	0.927	0.927	0.000	0.000	0.000	0.000
254	A	253	LEU	0	-0.015	-0.010	20.024	-0.033	-0.033	0.000	0.000	0.000	0.000
255	A	254	ALA	0	0.019	0.015	22.292	0.002	0.002	0.000	0.000	0.000	0.000
256	A	255	LEU	0	0.006	0.001	22.527	0.006	0.006	0.000	0.000	0.000	0.000
257	A	256	GLU	-1	-0.908	-0.955	20.141	-0.714	-0.714	0.000	0.000	0.000	0.000
258	A	257	VAL	0	-0.035	-0.017	23.032	0.007	0.007	0.000	0.000	0.000	0.000
259	A	258	LEU	0	0.000	0.006	26.326	0.016	0.016	0.000	0.000	0.000	0.000
260	A	259	SER	0	-0.034	-0.054	26.099	0.030	0.030	0.000	0.000	0.000	0.000
261	A	260	GLY	0	0.055	0.048	22.752	-0.016	-0.016	0.000	0.000	0.000	0.000
262	A	261	GLY	0	0.006	0.002	22.349	-0.056	-0.056	0.000	0.000	0.000	0.000
263	A	262	MET	0	-0.033	-0.003	24.700	0.035	0.035	0.000	0.000	0.000	0.000
264	A	263	SER	0	0.032	0.012	27.169	0.020	0.020	0.000	0.000	0.000	0.000
265	A	264	SER	0	-0.080	-0.022	26.647	0.025	0.025	0.000	0.000	0.000	0.000
266	A	265	ARG	1	0.868	0.911	28.614	0.281	0.281	0.000	0.000	0.000	0.000
267	A	266	LEU	0	0.036	0.012	29.917	0.019	0.019	0.000	0.000	0.000	0.000
268	A	267	PHE	0	-0.003	-0.005	29.621	0.013	0.013	0.000	0.000	0.000	0.000
269	A	268	THR	0	-0.004	-0.019	31.717	0.018	0.018	0.000	0.000	0.000	0.000
270	A	269	GLU	-1	-0.803	-0.892	33.909	-0.212	-0.212	0.000	0.000	0.000	0.000
271	A	270	VAL	0	0.006	0.012	35.172	0.015	0.015	0.000	0.000	0.000	0.000
272	A	271	ARG	1	0.844	0.917	32.170	0.352	0.352	0.000	0.000	0.000	0.000
273	A	272	GLU	-1	-0.933	-0.955	34.364	-0.270	-0.270	0.000	0.000	0.000	0.000
274	A	273	LYS	1	0.833	0.924	36.296	0.256	0.256	0.000	0.000	0.000	0.000
275	A	274	ARG	1	0.841	0.900	39.351	0.214	0.214	0.000	0.000	0.000	0.000
276	A	275	GLY	0	-0.012	0.019	39.226	0.008	0.008	0.000	0.000	0.000	0.000
277	A	276	LEU	0	-0.009	-0.004	39.472	0.004	0.004	0.000	0.000	0.000	0.000
278	A	277	VAL	0	-0.012	0.006	34.912	0.005	0.005	0.000	0.000	0.000	0.000
279	A	278	TYR	0	0.006	0.008	30.868	-0.005	-0.005	0.000	0.000	0.000	0.000
280	A	279	ALA	0	-0.004	-0.009	31.834	-0.022	-0.022	0.000	0.000	0.000	0.000
281	A	280	VAL	0	0.035	-0.001	31.161	0.022	0.022	0.000	0.000	0.000	0.000
282	A	281	SER	0	-0.055	-0.013	27.064	-0.031	-0.031	0.000	0.000	0.000	0.000
283	A	282	ALA	0	0.060	0.022	27.481	0.031	0.031	0.000	0.000	0.000	0.000
284	A	283	PHE	0	-0.022	-0.002	24.224	-0.037	-0.037	0.000	0.000	0.000	0.000
285	A	284	PRO	0	0.026	0.014	21.443	0.034	0.034	0.000	0.000	0.000	0.000
286	A	285	ALA	0	-0.020	-0.024	24.601	-0.020	-0.020	0.000	0.000	0.000	0.000
287	A	286	GLY	0	-0.020	-0.004	25.779	0.028	0.028	0.000	0.000	0.000	0.000
288	A	287	VAL	0	-0.059	-0.023	25.841	-0.020	-0.020	0.000	0.000	0.000	0.000
289	A	288	LYS	1	0.869	0.931	21.928	0.186	0.186	0.000	0.000	0.000	0.000
290	A	289	GLY	0	0.000	0.015	25.745	0.022	0.022	0.000	0.000	0.000	0.000
291	A	290	GLN	0	-0.067	-0.047	27.908	0.028	0.028	0.000	0.000	0.000	0.000
292	A	291	GLY	0	0.035	0.037	26.927	-0.019	-0.019	0.000	0.000	0.000	0.000
293	A	292	LEU	0	0.002	-0.004	27.309	0.024	0.024	0.000	0.000	0.000	0.000
294	A	293	LEU	0	0.008	0.017	27.027	-0.033	-0.033	0.000	0.000	0.000	0.000
295	A	294	MET	0	-0.036	-0.016	28.512	0.022	0.022	0.000	0.000	0.000	0.000
296	A	295	ALA	0	0.024	0.014	29.303	-0.026	-0.026	0.000	0.000	0.000	0.000
297	A	296	TYR	0	-0.050	-0.043	31.141	0.013	0.013	0.000	0.000	0.000	0.000
298	A	297	ALA	0	0.031	0.011	32.805	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	298	GLY	0	-0.013	0.016	35.226	0.011	0.011	0.000	0.000	0.000	0.000
300	A	299	THR	0	-0.007	-0.021	37.427	0.000	0.000	0.000	0.000	0.000	0.000
301	A	300	THR	0	-0.004	-0.021	40.706	0.002	0.002	0.000	0.000	0.000	0.000
302	A	301	LYS	1	0.959	0.958	44.397	0.145	0.145	0.000	0.000	0.000	0.000
303	A	302	GLU	-1	-0.867	-0.911	46.796	-0.156	-0.156	0.000	0.000	0.000	0.000
304	A	303	ARG	1	0.916	0.968	42.216	0.204	0.204	0.000	0.000	0.000	0.000
305	A	304	ALA	0	-0.007	0.012	43.068	-0.006	-0.006	0.000	0.000	0.000	0.000
306	A	305	GLY	0	0.002	0.001	43.394	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	306	GLU	-1	-0.816	-0.917	43.658	-0.179	-0.179	0.000	0.000	0.000	0.000
308	A	307	THR	0	-0.016	-0.027	38.775	-0.009	-0.009	0.000	0.000	0.000	0.000
309	A	308	LEU	0	-0.028	-0.013	39.660	-0.009	-0.009	0.000	0.000	0.000	0.000
310	A	309	GLU	-1	-0.954	-0.964	40.419	-0.162	-0.162	0.000	0.000	0.000	0.000
311	A	310	VAL	0	0.012	-0.004	38.039	-0.003	-0.003	0.000	0.000	0.000	0.000
312	A	311	LEU	0	-0.029	-0.016	33.570	-0.008	-0.008	0.000	0.000	0.000	0.000
313	A	312	ARG	1	0.873	0.909	36.145	0.162	0.162	0.000	0.000	0.000	0.000
314	A	313	ALA	0	-0.014	-0.003	37.803	0.000	0.000	0.000	0.000	0.000	0.000
315	A	314	GLU	-1	-0.839	-0.914	34.263	-0.228	-0.228	0.000	0.000	0.000	0.000
316	A	315	VAL	0	-0.027	-0.012	32.229	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	316	GLU	-1	-0.796	-0.865	34.065	-0.178	-0.178	0.000	0.000	0.000	0.000
318	A	317	ARG	1	0.884	0.930	36.448	0.208	0.208	0.000	0.000	0.000	0.000
319	A	318	LEU	0	-0.007	0.011	28.873	0.002	0.002	0.000	0.000	0.000	0.000
320	A	319	ALA	0	-0.006	-0.003	33.201	0.000	0.000	0.000	0.000	0.000	0.000
321	A	320	GLU	-1	-0.986	-0.997	35.065	-0.164	-0.164	0.000	0.000	0.000	0.000
322	A	321	GLY	0	-0.033	-0.006	32.565	0.009	0.009	0.000	0.000	0.000	0.000
323	A	322	VAL	0	-0.036	-0.021	27.763	-0.011	-0.011	0.000	0.000	0.000	0.000
324	A	323	THR	0	-0.021	-0.040	31.202	0.009	0.009	0.000	0.000	0.000	0.000
325	A	324	GLU	-1	-0.888	-0.950	29.466	-0.213	-0.213	0.000	0.000	0.000	0.000
326	A	325	GLU	-1	-0.834	-0.898	28.087	-0.256	-0.256	0.000	0.000	0.000	0.000
327	A	326	GLU	-1	-0.835	-0.896	27.241	-0.317	-0.317	0.000	0.000	0.000	0.000
328	A	327	LEU	0	0.032	0.021	23.929	-0.040	-0.040	0.000	0.000	0.000	0.000
329	A	328	SER	0	-0.022	-0.020	23.481	-0.035	-0.035	0.000	0.000	0.000	0.000
330	A	329	ARG	1	0.878	0.937	22.463	0.318	0.318	0.000	0.000	0.000	0.000
331	A	330	ALA	0	0.014	0.015	21.667	-0.060	-0.060	0.000	0.000	0.000	0.000
332	A	331	LYS	1	0.862	0.931	18.923	0.275	0.275	0.000	0.000	0.000	0.000
333	A	332	VAL	0	-0.012	-0.002	17.416	-0.099	-0.099	0.000	0.000	0.000	0.000
334	A	333	GLY	0	0.009	0.018	17.016	-0.119	-0.119	0.000	0.000	0.000	0.000
335	A	334	LEU	0	0.042	0.012	15.880	-0.142	-0.142	0.000	0.000	0.000	0.000
336	A	335	LYS	1	0.830	0.912	10.909	1.148	1.148	0.000	0.000	0.000	0.000
337	A	336	THR	0	-0.023	-0.015	11.976	-0.289	-0.289	0.000	0.000	0.000	0.000
338	A	337	ALA	0	0.009	0.000	12.424	-0.245	-0.245	0.000	0.000	0.000	0.000
339	A	338	LEU	0	-0.051	-0.031	9.726	-0.194	-0.194	0.000	0.000	0.000	0.000
340	A	339	VAL	0	0.006	-0.001	7.706	-0.542	-0.542	0.000	0.000	0.000	0.000
341	A	340	MET	0	-0.017	-0.007	7.884	-0.747	-0.747	0.000	0.000	0.000	0.000
342	A	341	ALA	0	-0.039	-0.017	9.772	-0.124	-0.124	0.000	0.000	0.000	0.000
343	A	342	ASP	-1	-0.863	-0.920	2.941	-13.756	-11.522	0.167	-1.195	-1.204	-0.013
344	A	343	GLU	-1	-0.931	-0.934	5.057	-4.619	-4.539	-0.001	-0.001	-0.078	0.000
345	A	344	SER	0	-0.021	-0.013	6.107	0.068	0.068	0.000	0.000	0.000	0.000
346	A	345	ILE	0	0.060	0.020	6.652	-0.075	-0.075	0.000	0.000	0.000	0.000
347	A	346	ARG	1	0.950	0.975	8.610	1.408	1.408	0.000	0.000	0.000	0.000
348	A	347	SER	0	-0.013	-0.011	9.492	0.230	0.230	0.000	0.000	0.000	0.000
349	A	348	ARG	1	0.864	0.932	4.921	3.217	3.217	0.000	0.000	0.000	0.000
350	A	349	ALA	0	0.044	0.018	8.343	0.263	0.263	0.000	0.000	0.000	0.000
351	A	350	ALA	0	-0.015	-0.013	10.892	0.162	0.162	0.000	0.000	0.000	0.000
352	A	351	SER	0	-0.059	-0.045	9.857	0.196	0.196	0.000	0.000	0.000	0.000
353	A	352	MET	0	-0.031	0.007	7.670	0.030	0.030	0.000	0.000	0.000	0.000
354	A	353	ALA	0	0.041	0.022	10.839	0.158	0.158	0.000	0.000	0.000	0.000
355	A	354	ARG	1	0.948	0.967	13.290	1.047	1.047	0.000	0.000	0.000	0.000
356	A	355	ASP	-1	-0.749	-0.838	12.295	-0.748	-0.748	0.000	0.000	0.000	0.000
357	A	356	LEU	0	-0.026	-0.001	12.498	0.104	0.104	0.000	0.000	0.000	0.000
358	A	357	TYR	0	-0.028	-0.044	15.672	0.063	0.063	0.000	0.000	0.000	0.000
359	A	358	MET	0	-0.027	-0.007	18.181	0.050	0.050	0.000	0.000	0.000	0.000
360	A	359	LEU	0	-0.027	-0.032	15.238	0.035	0.035	0.000	0.000	0.000	0.000
361	A	360	GLY	0	-0.024	0.013	17.847	0.049	0.049	0.000	0.000	0.000	0.000
362	A	361	ARG	1	0.783	0.861	12.003	0.277	0.277	0.000	0.000	0.000	0.000
363	A	362	VAL	0	0.012	0.003	7.910	-0.086	-0.086	0.000	0.000	0.000	0.000
364	A	363	ARG	1	0.760	0.862	10.191	0.828	0.828	0.000	0.000	0.000	0.000
365	A	364	SER	0	0.004	0.001	5.684	-0.327	-0.327	0.000	0.000	0.000	0.000
366	A	365	LEU	0	0.089	0.034	4.864	0.400	0.400	0.000	0.000	0.000	0.000
367	A	366	SER	0	0.031	0.007	5.943	0.547	0.547	0.000	0.000	0.000	0.000
368	A	367	GLU	-1	-0.818	-0.883	7.642	-0.152	-0.152	0.000	0.000	0.000	0.000
369	A	368	ILE	0	-0.015	-0.008	9.792	0.116	0.116	0.000	0.000	0.000	0.000
370	A	369	GLU	-1	-0.794	-0.889	9.732	-1.583	-1.583	0.000	0.000	0.000	0.000
371	A	370	ALA	0	-0.006	0.002	11.821	0.122	0.122	0.000	0.000	0.000	0.000
372	A	371	ALA	0	-0.023	-0.002	13.666	0.073	0.073	0.000	0.000	0.000	0.000
373	A	372	ILE	0	-0.016	-0.006	14.550	0.043	0.043	0.000	0.000	0.000	0.000
374	A	373	GLU	-1	-0.875	-0.949	16.185	-0.417	-0.417	0.000	0.000	0.000	0.000
375	A	374	GLY	0	-0.033	0.001	17.646	0.057	0.057	0.000	0.000	0.000	0.000
376	A	375	THR	0	-0.043	-0.019	19.515	0.041	0.041	0.000	0.000	0.000	0.000
377	A	376	SER	0	-0.042	-0.052	21.973	-0.023	-0.023	0.000	0.000	0.000	0.000
378	A	377	LEU	0	0.088	0.030	25.365	-0.014	-0.014	0.000	0.000	0.000	0.000
379	A	378	GLU	-1	-0.853	-0.914	28.252	-0.153	-0.153	0.000	0.000	0.000	0.000
380	A	379	ALA	0	-0.020	0.000	25.855	0.006	0.006	0.000	0.000	0.000	0.000
381	A	380	VAL	0	0.021	0.010	25.108	-0.003	-0.003	0.000	0.000	0.000	0.000
382	A	381	ASN	0	0.030	0.001	27.661	-0.007	-0.007	0.000	0.000	0.000	0.000
383	A	382	ALA	0	-0.064	-0.036	30.939	0.009	0.009	0.000	0.000	0.000	0.000
384	A	383	PHE	0	0.020	0.010	27.758	0.008	0.008	0.000	0.000	0.000	0.000
385	A	384	LEU	0	0.011	0.002	29.235	0.001	0.001	0.000	0.000	0.000	0.000
386	A	385	ARG	1	0.908	0.961	31.717	0.147	0.147	0.000	0.000	0.000	0.000
387	A	386	ALA	0	-0.049	-0.020	32.813	0.009	0.009	0.000	0.000	0.000	0.000
388	A	387	HIS	0	-0.054	-0.008	31.054	0.011	0.011	0.000	0.000	0.000	0.000
389	A	388	PRO	0	-0.008	0.006	32.673	-0.017	-0.017	0.000	0.000	0.000	0.000
390	A	389	TYR	0	-0.061	-0.047	28.307	0.002	0.002	0.000	0.000	0.000	0.000
391	A	390	ARG	1	0.845	0.900	34.906	0.176	0.176	0.000	0.000	0.000	0.000
392	A	391	ASP	-1	-0.914	-0.954	37.988	-0.145	-0.145	0.000	0.000	0.000	0.000
393	A	392	PRO	0	-0.024	-0.001	37.038	0.000	0.000	0.000	0.000	0.000	0.000
394	A	393	TRP	0	-0.013	-0.002	36.043	0.005	0.005	0.000	0.000	0.000	0.000
395	A	394	VAL	0	-0.030	-0.028	38.118	-0.012	-0.012	0.000	0.000	0.000	0.000
396	A	395	GLY	0	0.033	0.007	39.196	0.010	0.010	0.000	0.000	0.000	0.000
397	A	396	LEU	0	-0.033	-0.014	39.852	-0.009	-0.009	0.000	0.000	0.000	0.000
398	A	397	LEU	0	0.022	0.017	39.633	0.007	0.007	0.000	0.000	0.000	0.000
399	A	398	GLY	0	0.023	0.015	42.313	-0.009	-0.009	0.000	0.000	0.000	0.000
400	A	399	GLU	-1	-0.940	-0.964	44.934	-0.136	-0.136	0.000	0.000	0.000	0.000
401	A	400	VAL	0	-0.029	-0.020	45.376	0.000	0.000	0.000	0.000	0.000	0.000
402	A	401	GLU	-1	-0.834	-0.899	48.743	-0.117	-0.117	0.000	0.000	0.000	0.000
403	A	402	ASP	-1	-0.825	-0.933	49.192	-0.136	-0.136	0.000	0.000	0.000	0.000
404	A	403	VAL	0	-0.024	0.011	51.719	0.004	0.004	0.000	0.000	0.000	0.000

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