FMO DATABASE

FMODB ID: Q1JVY

Calculation Name: 1J5S-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1J5S

Chain ID: A

ChEMBL ID:

UniProt ID: Q9WXR9

Base Structure: X-ray

Registration Date: 2023-06-19

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	451
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-9096770.763027
FMO2-HF: Nuclear repulsion	8912866.838707
FMO2-HF: Total energy	-183903.92432
FMO2-MP2: Total energy	-184440.887947

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.
-13.7	-12.177	4.882	-2.942	-3.461	-0.02

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 : 0.021 / q_NPA : 0.007

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	PHE	0	0.021	0.012	2.076	-14.535	-13.125	4.883	-2.932	-3.360	-0.020
4	A	3	LEU	0	0.016	0.007	4.889	1.445	1.558	-0.001	-0.010	-0.101	0.000
5	A	4	GLY	0	0.026	0.022	6.338	0.946	0.946	0.000	0.000	0.000	0.000
6	A	5	GLU	-1	-0.935	-0.971	7.441	-0.377	-0.377	0.000	0.000	0.000	0.000
7	A	6	ASP	-1	-0.887	-0.944	4.984	0.285	0.285	0.000	0.000	0.000	0.000
8	A	7	TYR	0	-0.085	-0.065	5.693	-0.590	-0.590	0.000	0.000	0.000	0.000
9	A	8	LEU	0	-0.013	-0.020	6.573	0.792	0.792	0.000	0.000	0.000	0.000
10	A	9	LEU	0	-0.035	0.007	7.255	0.512	0.512	0.000	0.000	0.000	0.000
11	A	10	THR	0	-0.041	-0.049	6.897	0.076	0.076	0.000	0.000	0.000	0.000
12	A	11	ASN	0	-0.010	0.002	9.065	0.317	0.317	0.000	0.000	0.000	0.000
13	A	12	ARG	1	0.975	0.971	11.800	-1.275	-1.275	0.000	0.000	0.000	0.000
14	A	13	ALA	0	-0.035	-0.013	13.387	-0.092	-0.092	0.000	0.000	0.000	0.000
15	A	14	ALA	0	0.066	0.039	12.021	-0.064	-0.064	0.000	0.000	0.000	0.000
16	A	15	VAL	0	0.019	0.025	10.188	-0.115	-0.115	0.000	0.000	0.000	0.000
17	A	16	ARG	1	0.870	0.940	12.863	-0.351	-0.351	0.000	0.000	0.000	0.000
18	A	17	LEU	0	0.015	0.014	16.665	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	18	PHE	0	0.035	0.025	12.821	-0.063	-0.063	0.000	0.000	0.000	0.000
20	A	19	ASN	0	-0.043	-0.038	13.654	-0.087	-0.087	0.000	0.000	0.000	0.000
21	A	20	GLU	-1	-0.837	-0.874	16.988	-0.047	-0.047	0.000	0.000	0.000	0.000
22	A	21	VAL	0	0.014	0.001	19.107	0.003	0.003	0.000	0.000	0.000	0.000
23	A	22	LYS	1	0.854	0.932	15.986	0.340	0.340	0.000	0.000	0.000	0.000
24	A	23	ASP	-1	-0.844	-0.919	18.676	-0.372	-0.372	0.000	0.000	0.000	0.000
25	A	24	LEU	0	0.002	0.021	21.793	0.029	0.029	0.000	0.000	0.000	0.000
26	A	25	PRO	0	0.033	0.028	24.092	-0.040	-0.040	0.000	0.000	0.000	0.000
27	A	26	ILE	0	-0.024	0.003	22.772	-0.009	-0.009	0.000	0.000	0.000	0.000
28	A	27	VAL	0	0.004	-0.008	26.341	0.023	0.023	0.000	0.000	0.000	0.000
29	A	28	ASP	-1	-0.744	-0.861	27.728	-0.414	-0.414	0.000	0.000	0.000	0.000
30	A	29	PRO	0	0.013	0.001	29.210	0.008	0.008	0.000	0.000	0.000	0.000
31	A	30	HIS	0	-0.076	-0.036	29.777	0.035	0.035	0.000	0.000	0.000	0.000
32	A	31	ASN	0	-0.027	-0.016	29.555	-0.022	-0.022	0.000	0.000	0.000	0.000
33	A	32	HIS	0	0.013	0.009	30.784	0.052	0.052	0.000	0.000	0.000	0.000
34	A	33	LEU	0	-0.007	0.007	30.356	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	34	ASP	-1	-0.825	-0.916	32.809	-0.237	-0.237	0.000	0.000	0.000	0.000
36	A	35	ALA	0	0.049	0.014	35.889	-0.009	-0.009	0.000	0.000	0.000	0.000
37	A	36	LYS	1	0.828	0.901	37.869	0.258	0.258	0.000	0.000	0.000	0.000
38	A	37	ASP	-1	-0.873	-0.935	35.218	-0.290	-0.290	0.000	0.000	0.000	0.000
39	A	38	ILE	0	-0.019	-0.006	33.761	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	39	VAL	0	-0.012	0.005	36.214	0.006	0.006	0.000	0.000	0.000	0.000
41	A	40	GLU	-1	-0.856	-0.925	39.317	-0.230	-0.230	0.000	0.000	0.000	0.000
42	A	41	ASN	0	0.012	0.011	35.716	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	42	LYS	1	0.865	0.922	36.413	0.244	0.244	0.000	0.000	0.000	0.000
44	A	43	PRO	0	-0.010	0.001	32.458	-0.016	-0.016	0.000	0.000	0.000	0.000
45	A	44	TRP	0	0.022	0.013	29.095	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	45	ASN	0	-0.050	-0.038	31.642	0.007	0.007	0.000	0.000	0.000	0.000
47	A	46	ASP	-1	-0.844	-0.919	29.370	-0.406	-0.406	0.000	0.000	0.000	0.000
48	A	47	ILE	0	0.052	0.024	21.313	0.001	0.001	0.000	0.000	0.000	0.000
49	A	48	TRP	0	0.037	0.015	25.476	-0.040	-0.040	0.000	0.000	0.000	0.000
50	A	49	GLU	-1	-0.841	-0.914	27.346	-0.377	-0.377	0.000	0.000	0.000	0.000
51	A	50	VAL	0	-0.011	0.004	24.601	0.004	0.004	0.000	0.000	0.000	0.000
52	A	51	GLU	-1	-0.795	-0.915	20.648	-0.887	-0.887	0.000	0.000	0.000	0.000
53	A	52	GLY	0	-0.010	-0.005	24.244	-0.033	-0.033	0.000	0.000	0.000	0.000
54	A	53	ALA	0	-0.042	-0.021	26.396	0.027	0.027	0.000	0.000	0.000	0.000
55	A	54	THR	0	0.018	0.005	28.987	0.019	0.019	0.000	0.000	0.000	0.000
56	A	55	ASP	-1	-0.815	-0.912	23.703	-0.652	-0.652	0.000	0.000	0.000	0.000
57	A	56	HIS	0	0.045	0.016	26.836	-0.011	-0.011	0.000	0.000	0.000	0.000
58	A	57	TYR	0	0.035	0.025	22.724	0.007	0.007	0.000	0.000	0.000	0.000
59	A	58	VAL	0	-0.004	-0.006	22.088	-0.037	-0.037	0.000	0.000	0.000	0.000
60	A	59	TRP	0	-0.053	-0.029	24.120	0.018	0.018	0.000	0.000	0.000	0.000
61	A	60	GLU	-1	-0.857	-0.931	25.611	-0.480	-0.480	0.000	0.000	0.000	0.000
62	A	61	LEU	0	-0.020	-0.003	19.771	0.020	0.020	0.000	0.000	0.000	0.000
63	A	62	MET	0	0.017	0.023	23.588	-0.003	-0.003	0.000	0.000	0.000	0.000
64	A	63	ARG	1	0.774	0.854	25.145	0.415	0.415	0.000	0.000	0.000	0.000
65	A	64	ARG	1	0.886	0.942	24.318	0.464	0.464	0.000	0.000	0.000	0.000
66	A	65	CYS	0	-0.062	-0.016	21.705	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	66	GLY	0	-0.026	-0.008	24.180	0.012	0.012	0.000	0.000	0.000	0.000
68	A	67	VAL	0	-0.037	-0.010	25.182	0.022	0.022	0.000	0.000	0.000	0.000
69	A	68	SER	0	-0.007	-0.036	28.108	0.001	0.001	0.000	0.000	0.000	0.000
70	A	69	GLU	-1	-0.684	-0.828	31.393	-0.383	-0.383	0.000	0.000	0.000	0.000
71	A	70	GLU	-1	-0.822	-0.859	33.399	-0.304	-0.304	0.000	0.000	0.000	0.000
72	A	71	TYR	0	-0.013	-0.021	28.909	0.001	0.001	0.000	0.000	0.000	0.000
73	A	72	ILE	0	-0.055	-0.015	28.640	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	73	THR	0	0.009	-0.024	30.796	0.000	0.000	0.000	0.000	0.000	0.000
75	A	74	GLY	0	-0.004	0.013	34.306	0.018	0.018	0.000	0.000	0.000	0.000
76	A	75	SER	0	-0.007	-0.017	35.948	-0.015	-0.015	0.000	0.000	0.000	0.000
77	A	76	ARG	1	0.802	0.908	32.905	0.316	0.316	0.000	0.000	0.000	0.000
78	A	77	SER	0	-0.002	-0.033	33.329	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	78	ASN	0	0.021	-0.015	30.989	-0.017	-0.017	0.000	0.000	0.000	0.000
80	A	79	LYS	1	0.837	0.915	27.731	0.399	0.399	0.000	0.000	0.000	0.000
81	A	80	GLU	-1	-0.803	-0.860	28.042	-0.357	-0.357	0.000	0.000	0.000	0.000
82	A	81	LYS	1	0.828	0.922	28.081	0.347	0.347	0.000	0.000	0.000	0.000
83	A	82	TRP	0	-0.007	-0.008	19.803	-0.033	-0.033	0.000	0.000	0.000	0.000
84	A	83	LEU	0	-0.002	-0.005	23.670	-0.055	-0.055	0.000	0.000	0.000	0.000
85	A	84	ALA	0	-0.029	-0.007	23.519	-0.031	-0.031	0.000	0.000	0.000	0.000
86	A	85	LEU	0	0.032	0.007	21.430	-0.026	-0.026	0.000	0.000	0.000	0.000
87	A	86	ALA	0	-0.024	-0.024	19.471	-0.075	-0.075	0.000	0.000	0.000	0.000
88	A	87	LYS	1	0.798	0.873	18.681	0.447	0.447	0.000	0.000	0.000	0.000
89	A	88	VAL	0	-0.046	-0.022	19.613	-0.008	-0.008	0.000	0.000	0.000	0.000
90	A	89	PHE	0	0.044	0.031	15.280	-0.033	-0.033	0.000	0.000	0.000	0.000
91	A	90	PRO	0	-0.002	-0.008	13.691	-0.123	-0.123	0.000	0.000	0.000	0.000
92	A	91	ARG	1	0.833	0.917	14.175	0.550	0.550	0.000	0.000	0.000	0.000
93	A	92	PHE	0	0.003	-0.005	16.581	0.085	0.085	0.000	0.000	0.000	0.000
94	A	93	VAL	0	-0.019	-0.001	10.152	-0.068	-0.068	0.000	0.000	0.000	0.000
95	A	94	GLY	0	0.002	0.002	11.890	0.151	0.151	0.000	0.000	0.000	0.000
96	A	95	ASN	0	0.018	0.020	12.799	0.125	0.125	0.000	0.000	0.000	0.000
97	A	96	PRO	0	0.068	0.034	14.718	-0.158	-0.158	0.000	0.000	0.000	0.000
98	A	97	THR	0	0.017	0.001	15.737	-0.051	-0.051	0.000	0.000	0.000	0.000
99	A	98	TYR	0	-0.025	-0.018	10.110	-0.177	-0.177	0.000	0.000	0.000	0.000
100	A	99	GLU	-1	-0.810	-0.891	10.599	-2.447	-2.447	0.000	0.000	0.000	0.000
101	A	100	TRP	0	0.036	0.008	12.983	-0.047	-0.047	0.000	0.000	0.000	0.000
102	A	101	ILE	0	0.048	0.042	16.225	0.018	0.018	0.000	0.000	0.000	0.000
103	A	102	HIS	0	-0.019	-0.004	12.286	0.028	0.028	0.000	0.000	0.000	0.000
104	A	103	LEU	0	-0.024	-0.010	12.042	0.006	0.006	0.000	0.000	0.000	0.000
105	A	104	ASP	-1	-0.680	-0.832	14.447	-0.833	-0.833	0.000	0.000	0.000	0.000
106	A	105	LEU	0	-0.010	-0.006	16.288	0.098	0.098	0.000	0.000	0.000	0.000
107	A	106	TRP	0	-0.069	-0.047	9.019	-0.017	-0.017	0.000	0.000	0.000	0.000
108	A	107	ARG	1	0.748	0.864	11.139	1.708	1.708	0.000	0.000	0.000	0.000
109	A	108	ARG	1	0.827	0.927	17.530	0.921	0.921	0.000	0.000	0.000	0.000
110	A	109	PHE	0	0.052	0.016	20.194	0.059	0.059	0.000	0.000	0.000	0.000
111	A	110	ASN	0	-0.012	-0.005	17.364	-0.038	-0.038	0.000	0.000	0.000	0.000
112	A	111	ILE	0	0.000	0.016	17.557	0.014	0.014	0.000	0.000	0.000	0.000
113	A	112	LYS	1	0.903	0.957	12.158	1.293	1.293	0.000	0.000	0.000	0.000
114	A	113	LYS	1	0.802	0.888	12.744	0.804	0.804	0.000	0.000	0.000	0.000
115	A	114	VAL	0	0.030	0.007	8.816	-0.146	-0.146	0.000	0.000	0.000	0.000
116	A	115	ILE	0	-0.025	-0.002	12.281	0.240	0.240	0.000	0.000	0.000	0.000
117	A	116	SER	0	0.013	-0.027	14.246	-0.067	-0.067	0.000	0.000	0.000	0.000
118	A	117	GLU	-1	-0.771	-0.891	16.211	-0.512	-0.512	0.000	0.000	0.000	0.000
119	A	118	GLU	-1	-0.927	-0.925	15.203	-0.884	-0.884	0.000	0.000	0.000	0.000
120	A	119	THR	0	-0.031	-0.018	14.711	0.079	0.079	0.000	0.000	0.000	0.000
121	A	120	ALA	0	-0.016	0.006	17.844	0.039	0.039	0.000	0.000	0.000	0.000
122	A	121	GLU	-1	-0.768	-0.873	20.742	-0.438	-0.438	0.000	0.000	0.000	0.000
123	A	122	GLU	-1	-0.818	-0.890	19.120	-0.743	-0.743	0.000	0.000	0.000	0.000
124	A	123	ILE	0	0.040	0.012	17.456	0.017	0.017	0.000	0.000	0.000	0.000
125	A	124	TRP	0	0.027	0.032	21.112	0.020	0.020	0.000	0.000	0.000	0.000
126	A	125	GLU	-1	-0.830	-0.906	24.568	-0.374	-0.374	0.000	0.000	0.000	0.000
127	A	126	GLU	-1	-0.854	-0.925	20.577	-0.673	-0.673	0.000	0.000	0.000	0.000
128	A	127	THR	0	-0.036	-0.043	22.597	0.041	0.041	0.000	0.000	0.000	0.000
129	A	128	LYS	1	0.820	0.899	25.252	0.430	0.430	0.000	0.000	0.000	0.000
130	A	129	LYS	1	0.776	0.871	28.077	0.435	0.435	0.000	0.000	0.000	0.000
131	A	130	LYS	1	0.813	0.900	21.828	0.671	0.671	0.000	0.000	0.000	0.000
132	A	131	LEU	0	0.012	0.006	27.120	0.003	0.003	0.000	0.000	0.000	0.000
133	A	132	PRO	0	-0.025	-0.004	28.964	0.012	0.012	0.000	0.000	0.000	0.000
134	A	133	GLU	-1	-0.878	-0.930	29.796	-0.340	-0.340	0.000	0.000	0.000	0.000
135	A	134	MET	0	-0.075	-0.022	23.637	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	135	THR	0	0.012	0.007	29.546	0.002	0.002	0.000	0.000	0.000	0.000
137	A	136	PRO	0	-0.015	-0.003	31.087	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	137	GLN	0	0.022	-0.010	31.265	-0.008	-0.008	0.000	0.000	0.000	0.000
139	A	138	LYS	1	0.741	0.881	28.122	0.382	0.382	0.000	0.000	0.000	0.000
140	A	139	LEU	0	0.018	0.006	25.732	-0.014	-0.014	0.000	0.000	0.000	0.000
141	A	140	LEU	0	0.025	0.007	27.483	-0.017	-0.017	0.000	0.000	0.000	0.000
142	A	141	ARG	1	0.845	0.919	28.959	0.255	0.255	0.000	0.000	0.000	0.000
143	A	142	ASP	-1	-0.870	-0.936	25.679	-0.386	-0.386	0.000	0.000	0.000	0.000
144	A	143	MET	0	-0.118	-0.051	22.963	-0.030	-0.030	0.000	0.000	0.000	0.000
145	A	144	LYS	1	0.794	0.882	23.433	0.329	0.329	0.000	0.000	0.000	0.000
146	A	145	VAL	0	0.009	0.002	26.627	0.009	0.009	0.000	0.000	0.000	0.000
147	A	146	GLU	-1	-0.775	-0.830	28.743	-0.195	-0.195	0.000	0.000	0.000	0.000
148	A	147	ILE	0	-0.022	-0.023	31.017	0.016	0.016	0.000	0.000	0.000	0.000
149	A	148	LEU	0	-0.004	0.002	30.065	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	149	CYS	0	-0.021	0.001	32.812	0.027	0.027	0.000	0.000	0.000	0.000
151	A	150	THR	0	0.015	0.019	33.912	-0.013	-0.013	0.000	0.000	0.000	0.000
152	A	151	THR	0	-0.020	-0.017	34.605	0.016	0.016	0.000	0.000	0.000	0.000
153	A	152	ASP	-1	-0.806	-0.897	37.046	-0.222	-0.222	0.000	0.000	0.000	0.000
154	A	153	ASP	-1	-0.755	-0.834	40.821	-0.173	-0.173	0.000	0.000	0.000	0.000
155	A	154	PRO	0	0.055	0.034	43.698	0.002	0.002	0.000	0.000	0.000	0.000
156	A	155	VAL	0	0.041	0.023	47.007	0.006	0.006	0.000	0.000	0.000	0.000
157	A	156	SER	0	-0.086	-0.035	43.580	0.005	0.005	0.000	0.000	0.000	0.000
158	A	157	THR	0	-0.009	-0.044	46.546	0.003	0.003	0.000	0.000	0.000	0.000
159	A	158	LEU	0	0.000	0.015	43.604	0.004	0.004	0.000	0.000	0.000	0.000
160	A	159	GLU	-1	-0.824	-0.892	45.351	-0.167	-0.167	0.000	0.000	0.000	0.000
161	A	160	HIS	0	0.007	-0.006	41.640	0.005	0.005	0.000	0.000	0.000	0.000
162	A	161	HIS	0	0.037	0.018	39.474	0.002	0.002	0.000	0.000	0.000	0.000
163	A	162	ARG	1	0.822	0.924	42.455	0.148	0.148	0.000	0.000	0.000	0.000
164	A	163	LYS	1	0.884	0.929	44.094	0.176	0.176	0.000	0.000	0.000	0.000
165	A	164	ALA	0	-0.006	-0.002	39.453	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	165	LYS	1	0.889	0.947	40.089	0.175	0.175	0.000	0.000	0.000	0.000
167	A	166	GLU	-1	-0.948	-0.984	42.680	-0.149	-0.149	0.000	0.000	0.000	0.000
168	A	167	ALA	0	-0.039	-0.019	43.094	0.006	0.006	0.000	0.000	0.000	0.000
169	A	168	VAL	0	-0.053	-0.016	36.372	-0.007	-0.007	0.000	0.000	0.000	0.000
170	A	169	GLU	-1	-0.835	-0.892	36.787	-0.203	-0.203	0.000	0.000	0.000	0.000
171	A	170	GLY	0	-0.044	-0.035	34.738	-0.014	-0.014	0.000	0.000	0.000	0.000
172	A	171	VAL	0	-0.016	-0.001	32.832	-0.007	-0.007	0.000	0.000	0.000	0.000
173	A	172	THR	0	-0.049	-0.023	35.023	0.022	0.022	0.000	0.000	0.000	0.000
174	A	173	ILE	0	-0.006	-0.010	35.371	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	174	LEU	0	0.021	0.016	36.964	0.011	0.011	0.000	0.000	0.000	0.000
176	A	175	PRO	0	0.014	0.031	37.786	-0.015	-0.015	0.000	0.000	0.000	0.000
177	A	176	THR	0	0.017	0.003	36.943	0.007	0.007	0.000	0.000	0.000	0.000
178	A	177	TRP	0	-0.010	-0.011	39.489	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	178	ARG	1	0.831	0.894	34.413	0.264	0.264	0.000	0.000	0.000	0.000
180	A	179	PRO	0	-0.028	-0.002	41.704	0.000	0.000	0.000	0.000	0.000	0.000
181	A	180	ASP	-1	-0.810	-0.913	40.108	-0.197	-0.197	0.000	0.000	0.000	0.000
182	A	181	ARG	1	0.838	0.903	42.504	0.204	0.204	0.000	0.000	0.000	0.000
183	A	182	ALA	0	0.033	0.020	46.009	0.005	0.005	0.000	0.000	0.000	0.000
184	A	183	MET	0	-0.025	0.005	43.253	0.007	0.007	0.000	0.000	0.000	0.000
185	A	184	ASN	0	-0.059	-0.036	43.456	0.007	0.007	0.000	0.000	0.000	0.000
186	A	185	VAL	0	0.034	0.011	47.417	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	186	ASP	-1	-0.828	-0.898	46.887	-0.148	-0.148	0.000	0.000	0.000	0.000
188	A	187	LYS	1	0.853	0.925	42.199	0.188	0.188	0.000	0.000	0.000	0.000
189	A	188	GLU	-1	-0.891	-0.956	47.964	-0.160	-0.160	0.000	0.000	0.000	0.000
190	A	189	GLY	0	-0.018	-0.007	49.395	0.005	0.005	0.000	0.000	0.000	0.000
191	A	190	TRP	0	-0.036	-0.001	49.859	0.002	0.002	0.000	0.000	0.000	0.000
192	A	191	ARG	1	0.840	0.892	51.303	0.107	0.107	0.000	0.000	0.000	0.000
193	A	192	GLU	-1	-0.826	-0.911	52.815	-0.142	-0.142	0.000	0.000	0.000	0.000
194	A	193	TYR	0	-0.115	-0.084	47.103	0.001	0.001	0.000	0.000	0.000	0.000
195	A	194	VAL	0	0.069	0.028	51.651	0.000	0.000	0.000	0.000	0.000	0.000
196	A	195	GLU	-1	-0.822	-0.868	54.183	-0.108	-0.108	0.000	0.000	0.000	0.000
197	A	196	LYS	1	0.862	0.925	51.350	0.148	0.148	0.000	0.000	0.000	0.000
198	A	197	MET	0	-0.023	-0.011	51.140	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	198	GLY	0	0.025	0.014	53.951	0.002	0.002	0.000	0.000	0.000	0.000
200	A	199	GLU	-1	-0.980	-1.000	56.505	-0.119	-0.119	0.000	0.000	0.000	0.000
201	A	200	ARG	1	0.838	0.903	49.318	0.153	0.153	0.000	0.000	0.000	0.000
202	A	201	TYR	0	0.001	0.002	49.806	0.000	0.000	0.000	0.000	0.000	0.000
203	A	202	GLY	0	-0.009	0.011	56.705	0.004	0.004	0.000	0.000	0.000	0.000
204	A	203	GLU	-1	-0.829	-0.904	58.726	-0.090	-0.090	0.000	0.000	0.000	0.000
205	A	204	ASP	-1	-0.820	-0.879	60.695	-0.092	-0.092	0.000	0.000	0.000	0.000
206	A	205	THR	0	-0.052	-0.039	56.572	0.003	0.003	0.000	0.000	0.000	0.000
207	A	206	SER	0	-0.027	-0.030	58.863	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	207	THR	0	-0.016	-0.011	61.382	0.002	0.002	0.000	0.000	0.000	0.000
209	A	208	LEU	0	0.035	0.005	56.037	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	209	ASP	-1	-0.832	-0.896	58.397	-0.085	-0.085	0.000	0.000	0.000	0.000
211	A	210	GLY	0	0.051	0.038	59.594	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	211	PHE	0	-0.005	-0.013	51.451	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	212	LEU	0	-0.004	-0.004	54.072	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	213	ASN	0	-0.050	-0.025	55.523	-0.002	-0.002	0.000	0.000	0.000	0.000
215	A	214	ALA	0	-0.020	-0.005	55.110	-0.002	-0.002	0.000	0.000	0.000	0.000
216	A	215	LEU	0	-0.041	-0.023	49.603	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	216	TRP	0	0.049	0.019	51.401	-0.007	-0.007	0.000	0.000	0.000	0.000
218	A	217	LYS	1	0.800	0.871	52.820	0.098	0.098	0.000	0.000	0.000	0.000
219	A	218	SER	0	-0.038	-0.010	49.015	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	219	HIS	0	0.005	-0.013	46.746	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	220	GLU	-1	-0.840	-0.923	48.846	-0.108	-0.108	0.000	0.000	0.000	0.000
222	A	221	HIS	0	0.013	0.021	49.020	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	222	PHE	0	0.019	-0.015	42.718	-0.006	-0.006	0.000	0.000	0.000	0.000
224	A	223	LYS	1	0.796	0.907	45.799	0.111	0.111	0.000	0.000	0.000	0.000
225	A	224	GLU	-1	-0.964	-0.978	47.246	-0.121	-0.121	0.000	0.000	0.000	0.000
226	A	225	HIS	0	-0.063	-0.024	44.523	-0.003	-0.003	0.000	0.000	0.000	0.000
227	A	226	GLY	0	-0.015	-0.008	43.311	-0.009	-0.009	0.000	0.000	0.000	0.000
228	A	227	CYS	0	-0.099	-0.023	41.248	-0.006	-0.006	0.000	0.000	0.000	0.000
229	A	228	VAL	0	0.019	0.003	39.675	0.010	0.010	0.000	0.000	0.000	0.000
230	A	229	ALA	0	-0.006	-0.014	38.315	0.000	0.000	0.000	0.000	0.000	0.000
231	A	230	SER	0	0.036	0.025	40.246	0.000	0.000	0.000	0.000	0.000	0.000
232	A	231	ASP	-1	-0.791	-0.878	35.653	-0.255	-0.255	0.000	0.000	0.000	0.000
233	A	232	HIS	0	0.038	0.035	38.384	0.009	0.009	0.000	0.000	0.000	0.000
234	A	233	ALA	0	-0.023	-0.006	37.470	-0.010	-0.010	0.000	0.000	0.000	0.000
235	A	234	LEU	0	-0.007	-0.009	37.999	0.011	0.011	0.000	0.000	0.000	0.000
236	A	235	LEU	0	-0.006	0.006	37.612	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	236	GLU	-1	-0.765	-0.909	38.732	-0.144	-0.144	0.000	0.000	0.000	0.000
238	A	237	PRO	0	-0.043	-0.015	39.489	0.006	0.006	0.000	0.000	0.000	0.000
239	A	238	SER	0	-0.020	-0.008	42.477	0.008	0.008	0.000	0.000	0.000	0.000
240	A	239	VAL	0	-0.013	0.003	45.700	0.000	0.000	0.000	0.000	0.000	0.000
241	A	240	TYR	0	-0.082	-0.077	48.375	0.003	0.003	0.000	0.000	0.000	0.000
242	A	241	TYR	0	0.005	0.009	51.785	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	242	VAL	0	-0.036	-0.008	54.025	0.002	0.002	0.000	0.000	0.000	0.000
244	A	243	ASP	-1	-0.833	-0.913	56.698	-0.073	-0.073	0.000	0.000	0.000	0.000
245	A	244	GLU	-1	-0.780	-0.891	59.168	-0.088	-0.088	0.000	0.000	0.000	0.000
246	A	245	ASN	0	-0.082	-0.047	60.821	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	246	ARG	1	0.842	0.899	58.118	0.080	0.080	0.000	0.000	0.000	0.000
248	A	247	ALA	0	0.039	0.024	57.119	-0.002	-0.002	0.000	0.000	0.000	0.000
249	A	248	ARG	1	0.755	0.845	58.711	0.079	0.079	0.000	0.000	0.000	0.000
250	A	249	ALA	0	0.056	0.032	61.272	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	250	VAL	0	-0.039	-0.021	56.072	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	251	HIS	0	-0.002	0.007	56.202	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	252	GLU	-1	-0.928	-0.970	58.554	-0.083	-0.083	0.000	0.000	0.000	0.000
254	A	253	LYS	1	0.779	0.871	60.443	0.086	0.086	0.000	0.000	0.000	0.000
255	A	254	ALA	0	0.002	0.003	56.035	-0.001	-0.001	0.000	0.000	0.000	0.000
256	A	255	PHE	0	0.007	0.008	57.648	-0.003	-0.003	0.000	0.000	0.000	0.000
257	A	256	SER	0	-0.089	-0.029	59.925	0.000	0.000	0.000	0.000	0.000	0.000
258	A	257	GLY	0	-0.026	-0.011	58.362	0.002	0.002	0.000	0.000	0.000	0.000
259	A	258	GLU	-1	-0.871	-0.933	59.218	-0.088	-0.088	0.000	0.000	0.000	0.000
260	A	259	LYS	1	0.880	0.934	55.854	0.105	0.105	0.000	0.000	0.000	0.000
261	A	260	LEU	0	0.012	0.012	54.675	0.003	0.003	0.000	0.000	0.000	0.000
262	A	261	THR	0	-0.029	-0.029	55.455	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	262	GLN	0	-0.023	-0.026	48.931	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	263	ASP	-1	-0.904	-0.961	52.460	-0.095	-0.095	0.000	0.000	0.000	0.000
265	A	264	GLU	-1	-0.746	-0.837	54.596	-0.091	-0.091	0.000	0.000	0.000	0.000
266	A	265	ILE	0	0.007	0.008	49.577	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	266	ASN	0	-0.028	-0.011	49.687	-0.009	-0.009	0.000	0.000	0.000	0.000
268	A	267	ASP	-1	-0.771	-0.851	50.944	-0.092	-0.092	0.000	0.000	0.000	0.000
269	A	268	TYR	0	-0.015	-0.024	51.404	-0.001	-0.001	0.000	0.000	0.000	0.000
270	A	269	LYS	1	0.828	0.892	45.531	0.149	0.149	0.000	0.000	0.000	0.000
271	A	270	ALA	0	-0.017	-0.007	48.692	-0.003	-0.003	0.000	0.000	0.000	0.000
272	A	271	PHE	0	0.016	-0.002	50.051	0.000	0.000	0.000	0.000	0.000	0.000
273	A	272	MET	0	0.025	0.020	49.745	0.002	0.002	0.000	0.000	0.000	0.000
274	A	273	MET	0	-0.017	0.005	43.316	-0.005	-0.005	0.000	0.000	0.000	0.000
275	A	274	VAL	0	-0.018	-0.015	47.687	0.000	0.000	0.000	0.000	0.000	0.000
276	A	275	GLN	0	0.020	0.008	50.005	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	276	PHE	0	0.037	-0.004	46.016	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	277	GLY	0	0.020	0.017	46.468	-0.002	-0.002	0.000	0.000	0.000	0.000
279	A	278	LYS	1	0.834	0.901	47.479	0.093	0.093	0.000	0.000	0.000	0.000
280	A	279	MET	0	0.024	0.024	49.319	0.000	0.000	0.000	0.000	0.000	0.000
281	A	280	ASN	0	0.015	-0.009	43.703	0.001	0.001	0.000	0.000	0.000	0.000
282	A	281	GLN	0	-0.023	-0.014	46.822	0.000	0.000	0.000	0.000	0.000	0.000
283	A	282	GLU	-1	-0.998	-1.000	48.504	-0.092	-0.092	0.000	0.000	0.000	0.000
284	A	283	THR	0	-0.051	-0.028	46.750	0.002	0.002	0.000	0.000	0.000	0.000
285	A	284	ASN	0	-0.081	-0.039	44.882	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	285	TRP	0	0.014	0.003	42.530	-0.007	-0.007	0.000	0.000	0.000	0.000
287	A	286	VAL	0	-0.051	-0.022	36.340	0.006	0.006	0.000	0.000	0.000	0.000
288	A	287	THR	0	0.020	0.013	39.750	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	288	GLN	0	-0.011	0.006	33.537	-0.012	-0.012	0.000	0.000	0.000	0.000
290	A	289	LEU	0	0.016	0.003	36.268	0.006	0.006	0.000	0.000	0.000	0.000
291	A	290	HIS	1	0.814	0.888	31.061	0.274	0.274	0.000	0.000	0.000	0.000
292	A	291	ILE	0	0.010	-0.001	34.467	0.005	0.005	0.000	0.000	0.000	0.000
293	A	292	GLY	0	0.023	-0.006	33.689	-0.017	-0.017	0.000	0.000	0.000	0.000
294	A	293	ALA	0	-0.009	-0.009	33.944	-0.009	-0.009	0.000	0.000	0.000	0.000
295	A	294	LEU	0	-0.022	-0.004	34.841	0.015	0.015	0.000	0.000	0.000	0.000
296	A	295	ARG	1	0.839	0.880	34.764	0.267	0.267	0.000	0.000	0.000	0.000
297	A	296	ASP	-1	-0.862	-0.928	37.065	-0.217	-0.217	0.000	0.000	0.000	0.000
298	A	297	TYR	0	0.014	0.024	35.448	0.007	0.007	0.000	0.000	0.000	0.000
299	A	298	ARG	1	0.871	0.946	33.010	0.302	0.302	0.000	0.000	0.000	0.000
300	A	299	ASP	-1	-0.739	-0.863	37.187	-0.189	-0.189	0.000	0.000	0.000	0.000
301	A	300	SER	0	0.018	-0.009	38.315	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	301	LEU	0	-0.074	-0.016	33.444	0.000	0.000	0.000	0.000	0.000	0.000
303	A	302	PHE	0	0.078	0.041	37.950	-0.001	-0.001	0.000	0.000	0.000	0.000
304	A	303	LYS	1	0.813	0.880	40.119	0.180	0.180	0.000	0.000	0.000	0.000
305	A	304	THR	0	-0.082	-0.042	39.497	0.010	0.010	0.000	0.000	0.000	0.000
306	A	305	LEU	0	-0.056	-0.034	35.087	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	306	GLY	0	0.029	0.046	38.780	-0.003	-0.003	0.000	0.000	0.000	0.000
308	A	307	PRO	0	0.027	0.004	37.808	-0.013	-0.013	0.000	0.000	0.000	0.000
309	A	308	ASP	-1	-0.787	-0.861	33.719	-0.324	-0.324	0.000	0.000	0.000	0.000
310	A	309	SER	0	-0.026	-0.009	32.696	-0.028	-0.028	0.000	0.000	0.000	0.000
311	A	310	GLY	0	0.058	0.033	30.546	-0.018	-0.018	0.000	0.000	0.000	0.000
312	A	311	GLY	0	-0.065	-0.044	31.221	-0.001	-0.001	0.000	0.000	0.000	0.000
313	A	312	ASP	-1	-0.821	-0.905	32.341	-0.274	-0.274	0.000	0.000	0.000	0.000
314	A	313	ILE	0	-0.039	-0.018	31.093	-0.026	-0.026	0.000	0.000	0.000	0.000
315	A	314	SER	0	0.007	-0.007	30.006	0.005	0.005	0.000	0.000	0.000	0.000
316	A	315	THR	0	0.010	-0.008	32.021	0.011	0.011	0.000	0.000	0.000	0.000
317	A	316	ASN	0	0.069	0.029	33.199	-0.005	-0.005	0.000	0.000	0.000	0.000
318	A	317	PHE	0	-0.087	-0.035	34.776	0.014	0.014	0.000	0.000	0.000	0.000
319	A	318	LEU	0	-0.002	0.008	36.157	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	319	ARG	1	0.868	0.929	39.645	0.112	0.112	0.000	0.000	0.000	0.000
321	A	320	ILE	0	0.028	0.005	36.144	0.007	0.007	0.000	0.000	0.000	0.000
322	A	321	ALA	0	0.051	0.039	40.390	0.003	0.003	0.000	0.000	0.000	0.000
323	A	322	GLU	-1	-0.861	-0.927	41.723	-0.080	-0.080	0.000	0.000	0.000	0.000
324	A	323	GLY	0	-0.030	-0.010	44.114	0.005	0.005	0.000	0.000	0.000	0.000
325	A	324	LEU	0	0.074	0.030	38.934	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	325	ARG	1	0.850	0.926	43.650	0.078	0.078	0.000	0.000	0.000	0.000
327	A	326	TYR	0	-0.018	-0.023	46.042	0.006	0.006	0.000	0.000	0.000	0.000
328	A	327	PHE	0	0.030	0.010	42.933	0.003	0.003	0.000	0.000	0.000	0.000
329	A	328	LEU	0	0.003	-0.003	40.916	0.001	0.001	0.000	0.000	0.000	0.000
330	A	329	ASN	0	-0.051	-0.043	45.026	0.008	0.008	0.000	0.000	0.000	0.000
331	A	330	GLU	-1	-0.834	-0.868	48.343	-0.084	-0.084	0.000	0.000	0.000	0.000
332	A	331	PHE	0	-0.008	-0.014	46.154	0.001	0.001	0.000	0.000	0.000	0.000
333	A	332	ASP	-1	-0.865	-0.926	45.311	-0.083	-0.083	0.000	0.000	0.000	0.000
334	A	333	GLY	0	-0.029	-0.006	45.079	0.004	0.004	0.000	0.000	0.000	0.000
335	A	334	LYS	1	0.784	0.889	46.212	0.081	0.081	0.000	0.000	0.000	0.000
336	A	335	LEU	0	0.003	0.011	43.445	-0.002	-0.002	0.000	0.000	0.000	0.000
337	A	336	LYS	1	0.900	0.974	39.139	0.145	0.145	0.000	0.000	0.000	0.000
338	A	337	ILE	0	0.001	0.008	38.426	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	338	VAL	0	-0.004	-0.003	32.619	0.000	0.000	0.000	0.000	0.000	0.000
340	A	339	LEU	0	-0.007	0.005	34.209	-0.006	-0.006	0.000	0.000	0.000	0.000
341	A	340	TYR	0	0.000	-0.015	29.086	-0.019	-0.019	0.000	0.000	0.000	0.000
342	A	341	VAL	0	-0.030	-0.017	30.446	0.014	0.014	0.000	0.000	0.000	0.000
343	A	342	LEU	0	-0.024	0.008	28.339	-0.021	-0.021	0.000	0.000	0.000	0.000
344	A	343	ASP	-1	-0.808	-0.882	28.307	-0.279	-0.279	0.000	0.000	0.000	0.000
345	A	344	PRO	0	0.009	0.006	25.179	0.019	0.019	0.000	0.000	0.000	0.000
346	A	345	THR	0	-0.054	-0.046	27.678	0.022	0.022	0.000	0.000	0.000	0.000
347	A	346	HIS	0	-0.020	-0.014	30.371	0.027	0.027	0.000	0.000	0.000	0.000
348	A	347	LEU	0	0.017	0.013	25.873	0.009	0.009	0.000	0.000	0.000	0.000
349	A	348	PRO	0	-0.009	0.004	30.128	0.011	0.011	0.000	0.000	0.000	0.000
350	A	349	THR	0	0.010	0.025	32.552	0.013	0.013	0.000	0.000	0.000	0.000
351	A	350	ILE	0	0.029	0.010	30.551	0.008	0.008	0.000	0.000	0.000	0.000
352	A	351	SER	0	-0.010	-0.015	30.659	0.000	0.000	0.000	0.000	0.000	0.000
353	A	352	THR	0	-0.081	-0.063	32.965	0.011	0.011	0.000	0.000	0.000	0.000
354	A	353	ILE	0	-0.017	-0.001	36.139	0.008	0.008	0.000	0.000	0.000	0.000
355	A	354	ALA	0	0.028	0.014	34.363	0.006	0.006	0.000	0.000	0.000	0.000
356	A	355	ARG	1	0.840	0.918	33.938	0.068	0.068	0.000	0.000	0.000	0.000
357	A	356	ALA	0	-0.070	-0.033	37.107	0.010	0.010	0.000	0.000	0.000	0.000
358	A	357	PHE	0	-0.011	0.002	39.804	0.005	0.005	0.000	0.000	0.000	0.000
359	A	358	PRO	0	0.039	0.016	39.488	-0.008	-0.008	0.000	0.000	0.000	0.000
360	A	359	ASN	0	-0.016	0.009	39.670	0.002	0.002	0.000	0.000	0.000	0.000
361	A	360	VAL	0	-0.014	-0.007	36.967	-0.009	-0.009	0.000	0.000	0.000	0.000
362	A	361	TYR	0	-0.009	-0.015	33.206	0.002	0.002	0.000	0.000	0.000	0.000
363	A	362	VAL	0	-0.010	-0.002	28.881	-0.005	-0.005	0.000	0.000	0.000	0.000
364	A	363	GLY	0	0.055	0.024	29.472	-0.003	-0.003	0.000	0.000	0.000	0.000
365	A	364	ALA	0	0.008	-0.003	24.293	0.001	0.001	0.000	0.000	0.000	0.000
366	A	365	PRO	0	-0.020	-0.023	21.681	0.021	0.021	0.000	0.000	0.000	0.000
367	A	366	TRP	0	-0.037	-0.019	24.208	-0.024	-0.024	0.000	0.000	0.000	0.000
368	A	367	TRP	0	0.097	0.032	25.576	-0.002	-0.002	0.000	0.000	0.000	0.000
369	A	368	PHE	0	-0.039	-0.016	23.726	-0.047	-0.047	0.000	0.000	0.000	0.000
370	A	369	ASN	0	-0.022	-0.009	22.244	-0.033	-0.033	0.000	0.000	0.000	0.000
371	A	370	ASP	-1	-0.856	-0.918	20.525	-0.745	-0.745	0.000	0.000	0.000	0.000
372	A	371	SER	0	0.012	-0.024	16.857	-0.075	-0.075	0.000	0.000	0.000	0.000
373	A	372	PRO	0	0.052	0.017	12.255	0.134	0.134	0.000	0.000	0.000	0.000
374	A	373	PHE	0	-0.007	-0.003	14.722	0.125	0.125	0.000	0.000	0.000	0.000
375	A	374	GLY	0	0.036	0.018	16.328	0.104	0.104	0.000	0.000	0.000	0.000
376	A	375	MET	0	-0.019	-0.002	17.182	0.066	0.066	0.000	0.000	0.000	0.000
377	A	376	GLU	-1	-0.776	-0.881	14.135	-0.348	-0.348	0.000	0.000	0.000	0.000
378	A	377	MET	0	-0.038	-0.014	17.535	0.105	0.105	0.000	0.000	0.000	0.000
379	A	378	HIS	0	0.002	0.003	20.752	0.041	0.041	0.000	0.000	0.000	0.000
380	A	379	LEU	0	-0.009	-0.006	19.033	0.044	0.044	0.000	0.000	0.000	0.000
381	A	380	LYS	1	0.801	0.880	16.081	0.203	0.203	0.000	0.000	0.000	0.000
382	A	381	TYR	0	0.021	0.018	22.207	0.038	0.038	0.000	0.000	0.000	0.000
383	A	382	LEU	0	0.052	0.032	25.449	0.025	0.025	0.000	0.000	0.000	0.000
384	A	383	ALA	0	-0.042	-0.024	24.378	0.019	0.019	0.000	0.000	0.000	0.000
385	A	384	SER	0	-0.084	-0.040	26.347	0.026	0.026	0.000	0.000	0.000	0.000
386	A	385	VAL	0	-0.035	-0.016	28.275	0.014	0.014	0.000	0.000	0.000	0.000
387	A	386	ASP	-1	-0.798	-0.882	30.380	-0.099	-0.099	0.000	0.000	0.000	0.000
388	A	387	LEU	0	-0.037	-0.017	29.698	0.012	0.012	0.000	0.000	0.000	0.000
389	A	388	LEU	0	0.011	0.002	22.108	-0.012	-0.012	0.000	0.000	0.000	0.000
390	A	389	TYR	0	-0.032	-0.032	26.793	-0.017	-0.017	0.000	0.000	0.000	0.000
391	A	390	ASN	0	-0.023	-0.027	28.722	-0.003	-0.003	0.000	0.000	0.000	0.000
392	A	391	LEU	0	-0.062	-0.020	24.421	-0.007	-0.007	0.000	0.000	0.000	0.000
393	A	392	ALA	0	0.004	-0.006	28.600	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	393	GLY	0	0.048	0.002	27.081	0.006	0.006	0.000	0.000	0.000	0.000
395	A	394	MET	0	-0.100	-0.028	22.091	-0.028	-0.028	0.000	0.000	0.000	0.000
396	A	395	VAL	0	0.010	0.007	24.726	0.027	0.027	0.000	0.000	0.000	0.000
397	A	396	THR	0	-0.046	-0.050	24.135	-0.045	-0.045	0.000	0.000	0.000	0.000
398	A	397	ASP	-1	-0.795	-0.892	24.784	-0.428	-0.428	0.000	0.000	0.000	0.000
399	A	398	SER	0	-0.029	-0.004	25.357	-0.022	-0.022	0.000	0.000	0.000	0.000
400	A	399	ARG	1	0.865	0.909	26.957	0.430	0.430	0.000	0.000	0.000	0.000
401	A	400	LYS	1	0.768	0.895	22.320	0.754	0.754	0.000	0.000	0.000	0.000
402	A	401	LEU	0	0.052	0.023	26.209	-0.025	-0.025	0.000	0.000	0.000	0.000
403	A	402	LEU	0	0.011	0.005	22.190	-0.009	-0.009	0.000	0.000	0.000	0.000
404	A	403	SER	0	0.054	0.020	20.977	-0.010	-0.010	0.000	0.000	0.000	0.000
405	A	404	PHE	0	0.016	0.022	21.544	-0.031	-0.031	0.000	0.000	0.000	0.000
406	A	405	GLY	0	0.000	0.018	21.048	0.017	0.017	0.000	0.000	0.000	0.000
407	A	406	SER	0	-0.047	-0.052	16.688	-0.019	-0.019	0.000	0.000	0.000	0.000
408	A	407	ARG	1	0.873	0.935	17.069	0.623	0.623	0.000	0.000	0.000	0.000
409	A	408	THR	0	0.047	0.007	18.856	0.006	0.006	0.000	0.000	0.000	0.000
410	A	409	GLU	-1	-0.851	-0.917	13.992	-1.216	-1.216	0.000	0.000	0.000	0.000
411	A	410	MET	0	-0.015	0.006	13.322	0.009	0.009	0.000	0.000	0.000	0.000
412	A	411	PHE	0	0.055	0.011	15.018	0.023	0.023	0.000	0.000	0.000	0.000
413	A	412	ARG	1	0.797	0.878	17.405	0.478	0.478	0.000	0.000	0.000	0.000
414	A	413	ARG	1	0.812	0.927	9.853	1.563	1.563	0.000	0.000	0.000	0.000
415	A	414	VAL	0	0.008	0.011	13.440	0.079	0.079	0.000	0.000	0.000	0.000
416	A	415	LEU	0	-0.002	0.013	14.743	0.110	0.110	0.000	0.000	0.000	0.000
417	A	416	SER	0	-0.006	-0.040	14.960	0.071	0.071	0.000	0.000	0.000	0.000
418	A	417	ASN	0	0.026	0.015	11.425	0.221	0.221	0.000	0.000	0.000	0.000
419	A	418	VAL	0	0.005	0.004	13.931	0.135	0.135	0.000	0.000	0.000	0.000
420	A	419	VAL	0	-0.002	-0.006	17.096	0.078	0.078	0.000	0.000	0.000	0.000
421	A	420	GLY	0	0.016	-0.006	15.936	0.055	0.055	0.000	0.000	0.000	0.000
422	A	421	GLU	-1	-0.833	-0.896	15.273	0.116	0.116	0.000	0.000	0.000	0.000
423	A	422	MET	0	-0.019	-0.006	16.664	0.055	0.055	0.000	0.000	0.000	0.000
424	A	423	VAL	0	-0.044	-0.009	19.215	0.025	0.025	0.000	0.000	0.000	0.000
425	A	424	GLU	-1	-0.866	-0.942	15.225	0.598	0.598	0.000	0.000	0.000	0.000
426	A	425	LYS	1	0.812	0.904	18.246	-0.103	-0.103	0.000	0.000	0.000	0.000
427	A	426	GLY	0	-0.030	-0.009	21.215	-0.010	-0.010	0.000	0.000	0.000	0.000
428	A	427	GLN	0	-0.033	-0.025	22.619	-0.003	-0.003	0.000	0.000	0.000	0.000
429	A	428	ILE	0	0.013	0.003	22.843	-0.024	-0.024	0.000	0.000	0.000	0.000
430	A	429	PRO	0	0.007	0.008	24.134	0.024	0.024	0.000	0.000	0.000	0.000
431	A	430	ILE	0	0.006	-0.015	21.393	-0.017	-0.017	0.000	0.000	0.000	0.000
432	A	431	LYS	1	0.795	0.879	23.939	-0.024	-0.024	0.000	0.000	0.000	0.000
433	A	432	GLU	-1	-0.745	-0.880	26.382	0.013	0.013	0.000	0.000	0.000	0.000
434	A	433	ALA	0	-0.016	0.002	21.768	-0.024	-0.024	0.000	0.000	0.000	0.000
435	A	434	ARG	1	0.792	0.858	21.780	-0.046	-0.046	0.000	0.000	0.000	0.000
436	A	435	GLU	-1	-0.832	-0.902	23.556	-0.046	-0.046	0.000	0.000	0.000	0.000
437	A	436	LEU	0	-0.004	0.011	23.848	-0.020	-0.020	0.000	0.000	0.000	0.000
438	A	437	VAL	0	-0.013	-0.006	19.084	-0.026	-0.026	0.000	0.000	0.000	0.000
439	A	438	LYS	1	0.866	0.918	22.502	0.104	0.104	0.000	0.000	0.000	0.000
440	A	439	HIS	0	0.005	0.013	24.654	-0.015	-0.015	0.000	0.000	0.000	0.000
441	A	440	VAL	0	0.007	-0.002	23.957	-0.012	-0.012	0.000	0.000	0.000	0.000
442	A	441	SER	0	-0.039	-0.029	21.840	-0.049	-0.049	0.000	0.000	0.000	0.000
443	A	442	TYR	0	-0.085	-0.056	23.999	-0.017	-0.017	0.000	0.000	0.000	0.000
444	A	443	ASP	-1	-0.809	-0.885	27.295	-0.151	-0.151	0.000	0.000	0.000	0.000
445	A	444	GLY	0	0.026	0.018	29.577	0.008	0.008	0.000	0.000	0.000	0.000
446	A	445	PRO	0	0.039	0.017	27.486	0.007	0.007	0.000	0.000	0.000	0.000
447	A	446	LYS	1	0.810	0.886	30.828	0.195	0.195	0.000	0.000	0.000	0.000
448	A	447	ALA	0	-0.010	-0.008	32.874	0.007	0.007	0.000	0.000	0.000	0.000
449	A	448	LEU	0	-0.036	0.009	33.026	0.008	0.008	0.000	0.000	0.000	0.000
450	A	449	PHE	0	0.001	-0.012	32.245	0.006	0.006	0.000	0.000	0.000	0.000
451	A	450	PHE	0	-0.024	-0.004	33.184	0.007	0.007	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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