FMO DATABASE

FMODB ID: 7MMQK

Calculation Name: 4GKL-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GKL

Chain ID: A

ChEMBL ID:

UniProt ID: B5ARZ9

Base Structure: X-ray

Registration Date: 2023-09-27

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	422
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-8489010.346334
FMO2-HF: Nuclear repulsion	8313441.472705
FMO2-HF: Total energy	-175568.873629
FMO2-MP2: Total energy	-176081.336887

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:1:MET)

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

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.
-7.64	-1.843	10.709	-4.757	-11.749	-0.017

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.046 / q_NPA : 0.035

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	3	LEU	0	0.048	0.018	2.283	-4.211	0.128	1.655	-2.162	-3.833	0.003
4	A	4	LYS	1	0.900	0.948	4.337	2.045	2.283	0.000	-0.021	-0.217	0.000
5	A	5	ASN	0	-0.038	-0.035	4.411	0.374	0.508	-0.001	-0.009	-0.123	0.000
6	A	6	LEU	0	-0.009	0.028	2.225	-0.022	-0.160	1.646	-0.277	-1.231	-0.002
7	A	7	ILE	0	-0.039	-0.023	5.789	0.317	0.317	0.000	0.000	0.000	0.000
8	A	8	ILE	0	0.020	0.003	8.127	0.032	0.032	0.000	0.000	0.000	0.000
9	A	9	TYR	0	0.003	-0.028	10.412	0.139	0.139	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.763	-0.851	13.224	-0.508	-0.508	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.001	-0.007	15.480	0.059	0.059	0.000	0.000	0.000	0.000
12	A	12	PHE	0	0.048	0.001	17.365	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.037	0.007	18.952	0.026	0.026	0.000	0.000	0.000	0.000
14	A	14	ARG	1	0.884	0.945	20.794	0.168	0.168	0.000	0.000	0.000	0.000
15	A	15	ALA	0	0.022	0.022	23.757	0.018	0.018	0.000	0.000	0.000	0.000
16	A	16	TYR	0	-0.025	-0.034	19.058	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.050	0.046	24.038	0.016	0.016	0.000	0.000	0.000	0.000
18	A	18	GLY	0	0.024	0.017	25.860	0.000	0.000	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.882	-0.941	28.358	-0.065	-0.065	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.883	0.918	28.658	0.075	0.075	0.000	0.000	0.000	0.000
21	A	21	GLY	0	-0.015	0.017	28.128	0.009	0.009	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.797	0.866	26.234	0.037	0.037	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.849	0.933	23.511	0.122	0.122	0.000	0.000	0.000	0.000
24	A	24	PHE	0	0.031	0.009	16.928	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.029	-0.002	20.360	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.028	-0.029	22.022	0.002	0.002	0.000	0.000	0.000	0.000
27	A	27	LEU	0	0.023	0.001	16.226	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.905	-0.955	17.542	-0.023	-0.023	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.891	0.931	18.381	0.026	0.026	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.771	-0.814	18.805	-0.229	-0.229	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.001	0.012	13.029	-0.037	-0.037	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.849	-0.906	15.685	-0.031	-0.031	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.748	0.828	17.892	0.240	0.240	0.000	0.000	0.000	0.000
34	A	34	LEU	0	-0.015	-0.014	14.331	-0.029	-0.029	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.910	0.938	9.755	0.060	0.060	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.051	-0.012	14.233	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	37	MET	0	-0.078	-0.032	16.434	0.021	0.021	0.000	0.000	0.000	0.000
38	A	38	GLY	0	-0.010	-0.023	13.491	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.031	-0.007	11.004	-0.110	-0.110	0.000	0.000	0.000	0.000
40	A	40	ASN	0	-0.022	-0.034	6.331	-0.209	-0.209	0.000	0.000	0.000	0.000
41	A	41	THR	0	0.030	0.020	5.862	-0.414	-0.414	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.023	0.016	7.823	0.140	0.140	0.000	0.000	0.000	0.000
43	A	43	TRP	0	-0.051	-0.041	10.401	-0.093	-0.093	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.027	-0.008	12.043	0.083	0.083	0.000	0.000	0.000	0.000
45	A	45	MET	0	0.017	0.015	14.986	-0.011	-0.011	0.000	0.000	0.000	0.000
46	A	46	PRO	0	-0.002	0.000	18.055	0.016	0.016	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.009	0.008	17.466	0.013	0.013	0.000	0.000	0.000	0.000
48	A	48	HIS	0	-0.027	-0.010	20.019	0.003	0.003	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.010	0.013	23.303	-0.006	-0.006	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.028	0.026	27.029	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	51	GLY	0	0.031	0.015	28.772	0.013	0.013	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.080	-0.047	31.735	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.919	-0.957	35.167	-0.065	-0.065	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.052	0.013	36.008	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.749	0.892	32.204	0.087	0.087	0.000	0.000	0.000	0.000
56	A	56	LYS	1	0.864	0.935	30.979	0.156	0.156	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.044	0.016	33.461	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	THR	0	0.011	-0.008	35.260	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	LEU	0	-0.040	-0.021	30.254	0.007	0.007	0.000	0.000	0.000	0.000
60	A	60	GLY	0	0.049	0.019	31.041	0.002	0.002	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.012	0.000	27.332	-0.012	-0.012	0.000	0.000	0.000	0.000
62	A	62	PRO	0	0.002	0.000	23.069	0.010	0.010	0.000	0.000	0.000	0.000
63	A	63	TYR	0	0.003	-0.009	19.527	0.009	0.009	0.000	0.000	0.000	0.000
64	A	64	ALA	0	-0.003	0.019	24.652	0.003	0.003	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.013	0.006	21.887	0.014	0.014	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.896	0.953	26.304	0.079	0.079	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.848	-0.950	26.776	-0.030	-0.030	0.000	0.000	0.000	0.000
68	A	68	TYR	0	0.048	0.006	21.934	0.005	0.005	0.000	0.000	0.000	0.000
69	A	69	TYR	0	0.019	0.015	21.837	0.001	0.001	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.877	-0.913	23.701	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	ILE	0	0.000	-0.007	20.095	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.844	-0.936	23.523	-0.089	-0.089	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.043	0.025	25.571	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	74	LEU	0	-0.030	-0.023	27.794	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	ILE	0	-0.061	-0.025	21.769	-0.010	-0.010	0.000	0.000	0.000	0.000
76	A	76	GLY	0	-0.031	-0.017	23.788	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	THR	0	0.004	-0.010	24.692	0.005	0.005	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.897	0.926	21.539	-0.013	-0.013	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.059	0.030	20.745	0.010	0.010	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.842	-0.912	21.202	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	PHE	0	0.042	0.033	14.216	0.000	0.000	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.900	0.951	16.706	-0.192	-0.192	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.847	0.915	16.843	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.013	0.003	13.567	0.012	0.012	0.000	0.000	0.000	0.000
85	A	85	VAL	0	0.018	0.013	10.728	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.878	0.954	11.989	-0.385	-0.385	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.874	0.924	13.966	-0.042	-0.042	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.008	-0.001	10.541	0.016	0.016	0.000	0.000	0.000	0.000
89	A	89	HIS	0	-0.001	-0.016	7.794	0.105	0.105	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.883	-0.919	10.360	0.333	0.333	0.000	0.000	0.000	0.000
91	A	91	LEU	0	-0.040	-0.011	12.531	0.042	0.042	0.000	0.000	0.000	0.000
92	A	92	ASN	0	-0.104	-0.059	8.955	0.085	0.085	0.000	0.000	0.000	0.000
93	A	93	MET	0	-0.128	-0.048	7.297	-0.135	-0.135	0.000	0.000	0.000	0.000
94	A	94	TYR	0	0.004	-0.003	2.698	-5.282	-4.651	6.052	-1.985	-4.698	-0.017
95	A	95	VAL	0	0.007	-0.006	6.041	0.022	0.022	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.012	0.006	6.081	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	97	MET	0	0.009	0.009	9.809	0.094	0.094	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.743	-0.851	13.392	-0.500	-0.500	0.000	0.000	0.000	0.000
99	A	99	MET	0	-0.025	-0.009	15.077	0.085	0.085	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.000	0.000	17.362	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	101	LEU	0	0.043	0.008	18.479	0.029	0.029	0.000	0.000	0.000	0.000
102	A	102	ASN	0	-0.027	-0.019	22.201	0.029	0.029	0.000	0.000	0.000	0.000
103	A	103	HIS	1	0.899	0.958	24.613	0.219	0.219	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.010	0.026	26.004	-0.010	-0.010	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.012	0.006	28.254	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	VAL	0	0.027	0.020	30.720	0.006	0.006	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.813	-0.922	33.638	-0.071	-0.071	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.011	-0.022	27.466	0.016	0.016	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.009	-0.011	29.668	0.005	0.005	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.040	-0.025	27.357	0.009	0.009	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.025	0.023	31.939	0.005	0.005	0.000	0.000	0.000	0.000
112	A	112	LYS	1	0.845	0.947	34.635	0.056	0.056	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.933	0.960	32.927	0.012	0.012	0.000	0.000	0.000	0.000
114	A	114	HIS	1	0.867	0.949	31.651	0.022	0.022	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.089	0.048	34.138	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.848	-0.947	35.193	-0.037	-0.037	0.000	0.000	0.000	0.000
117	A	117	TRP	0	-0.012	-0.010	28.638	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	118	PHE	0	0.007	0.018	29.797	-0.010	-0.010	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.021	-0.010	32.280	0.007	0.007	0.000	0.000	0.000	0.000
120	A	120	ARG	1	0.911	0.968	34.848	0.055	0.055	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.861	-0.931	38.440	-0.064	-0.064	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.951	-0.980	41.422	-0.047	-0.047	0.000	0.000	0.000	0.000
123	A	123	ASN	0	-0.066	-0.036	44.864	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	GLY	0	0.001	0.013	42.278	0.003	0.003	0.000	0.000	0.000	0.000
125	A	125	ASN	0	-0.036	-0.021	40.839	0.005	0.005	0.000	0.000	0.000	0.000
126	A	126	PRO	0	-0.061	-0.031	35.279	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	127	THR	0	0.024	0.012	36.108	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	ARG	1	0.874	0.967	30.354	0.145	0.145	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.938	0.961	33.203	0.115	0.115	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.005	-0.007	32.305	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	PRO	0	0.041	0.027	35.135	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	ASP	-1	-0.794	-0.921	33.597	-0.156	-0.156	0.000	0.000	0.000	0.000
133	A	133	TRP	0	-0.096	-0.023	29.812	0.012	0.012	0.000	0.000	0.000	0.000
134	A	134	SER	0	-0.019	-0.031	33.018	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.858	-0.909	31.278	-0.136	-0.136	0.000	0.000	0.000	0.000
136	A	136	VAL	0	-0.058	-0.037	28.530	0.001	0.001	0.000	0.000	0.000	0.000
137	A	137	VAL	0	0.031	0.022	31.131	0.004	0.004	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.853	-0.948	29.853	-0.154	-0.154	0.000	0.000	0.000	0.000
139	A	139	PHE	0	-0.016	-0.015	25.906	0.013	0.013	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.860	-0.913	29.448	-0.086	-0.086	0.000	0.000	0.000	0.000
141	A	141	TYR	0	-0.030	-0.052	23.381	0.011	0.011	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.110	-0.073	28.408	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.017	0.002	30.488	0.017	0.017	0.000	0.000	0.000	0.000
144	A	144	GLY	0	0.038	0.007	28.684	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.864	-0.939	28.170	0.005	0.005	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.048	-0.004	26.357	0.005	0.005	0.000	0.000	0.000	0.000
147	A	147	ARG	1	0.770	0.861	23.802	0.078	0.078	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.910	-0.958	23.386	0.042	0.042	0.000	0.000	0.000	0.000
149	A	149	TYR	0	0.003	0.002	24.046	0.014	0.014	0.000	0.000	0.000	0.000
150	A	150	MET	0	-0.014	-0.001	21.274	0.006	0.006	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.001	0.008	18.559	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	152	ASN	0	-0.021	-0.018	19.035	0.052	0.052	0.000	0.000	0.000	0.000
153	A	153	MET	0	-0.037	0.010	19.017	0.017	0.017	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.005	-0.019	15.631	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	155	ARG	1	0.845	0.897	15.738	-0.301	-0.301	0.000	0.000	0.000	0.000
156	A	156	TYR	0	0.005	0.020	16.763	0.040	0.040	0.000	0.000	0.000	0.000
157	A	157	TRP	0	0.027	-0.003	15.428	0.029	0.029	0.000	0.000	0.000	0.000
158	A	158	VAL	0	-0.026	-0.004	11.532	0.002	0.002	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.818	-0.906	13.663	0.417	0.417	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.936	-0.957	16.120	0.189	0.189	0.000	0.000	0.000	0.000
161	A	161	PHE	0	-0.104	-0.074	15.186	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.830	-0.909	10.773	0.660	0.660	0.000	0.000	0.000	0.000
163	A	163	VAL	0	-0.001	0.001	9.936	0.010	0.010	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.775	-0.873	4.719	-0.037	0.038	-0.001	-0.001	-0.073	0.000
165	A	165	GLY	0	0.009	-0.002	6.184	-0.068	-0.068	0.000	0.000	0.000	0.000
166	A	166	PHE	0	-0.055	-0.019	7.991	0.160	0.160	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.763	0.867	10.881	0.349	0.349	0.000	0.000	0.000	0.000
168	A	168	CYS	0	-0.046	-0.011	12.906	0.095	0.095	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.810	-0.892	15.819	-0.374	-0.374	0.000	0.000	0.000	0.000
170	A	170	VAL	0	-0.016	-0.025	17.551	0.028	0.028	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.017	0.024	20.452	0.024	0.024	0.000	0.000	0.000	0.000
172	A	172	GLY	0	0.022	0.011	23.873	0.014	0.014	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.008	-0.004	26.191	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.024	0.011	21.755	0.018	0.018	0.000	0.000	0.000	0.000
175	A	175	PRO	0	-0.005	0.017	23.980	-0.020	-0.020	0.000	0.000	0.000	0.000
176	A	176	LEU	0	0.048	0.003	17.911	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.785	-0.892	19.799	-0.129	-0.129	0.000	0.000	0.000	0.000
178	A	178	PHE	0	0.004	0.011	19.909	0.030	0.030	0.000	0.000	0.000	0.000
179	A	179	TRP	0	0.076	0.015	16.618	0.008	0.008	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.008	0.001	15.439	0.008	0.008	0.000	0.000	0.000	0.000
181	A	181	GLN	0	0.014	0.017	16.825	0.033	0.033	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.020	0.005	16.309	0.055	0.055	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.805	0.870	8.136	0.476	0.476	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.932	0.971	13.641	0.007	0.007	0.000	0.000	0.000	0.000
185	A	185	ASN	0	-0.069	-0.047	16.075	0.085	0.085	0.000	0.000	0.000	0.000
186	A	186	LEU	0	0.010	0.000	13.448	0.050	0.050	0.000	0.000	0.000	0.000
187	A	187	ASP	-1	-0.822	-0.869	9.805	0.292	0.292	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.073	-0.040	10.957	0.268	0.268	0.000	0.000	0.000	0.000
189	A	189	VAL	0	-0.085	-0.010	13.429	0.052	0.052	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.834	0.889	7.101	-0.559	-0.559	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.780	0.877	4.192	-0.227	0.045	0.001	-0.038	-0.235	0.000
192	A	192	LEU	0	0.016	0.015	6.266	0.547	0.547	0.000	0.000	0.000	0.000
193	A	193	ILE	0	-0.026	-0.023	2.267	-0.961	-0.715	1.357	-0.264	-1.339	-0.001
194	A	194	TRP	0	0.025	0.019	5.481	0.285	0.285	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.000	-0.007	7.546	-0.147	-0.147	0.000	0.000	0.000	0.000
196	A	196	SER	0	0.010	0.009	10.805	0.160	0.160	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.813	-0.877	14.589	-0.497	-0.497	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.018	-0.004	17.039	0.064	0.064	0.000	0.000	0.000	0.000
199	A	199	HIS	0	-0.057	-0.051	18.810	-0.039	-0.039	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.843	-0.915	20.715	-0.328	-0.328	0.000	0.000	0.000	0.000
201	A	201	PRO	0	-0.008	-0.020	19.009	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	202	TYR	0	-0.014	-0.018	18.043	-0.028	-0.028	0.000	0.000	0.000	0.000
203	A	203	MET	0	0.028	0.034	16.921	0.012	0.012	0.000	0.000	0.000	0.000
204	A	204	TYR	0	-0.065	-0.025	12.093	0.028	0.028	0.000	0.000	0.000	0.000
205	A	205	GLN	0	-0.065	-0.024	12.623	-0.028	-0.028	0.000	0.000	0.000	0.000
206	A	206	ALA	0	-0.014	-0.014	13.531	0.054	0.054	0.000	0.000	0.000	0.000
207	A	207	PHE	0	-0.028	-0.011	11.442	0.001	0.001	0.000	0.000	0.000	0.000
208	A	208	ASP	-1	-0.790	-0.883	6.959	-1.872	-1.872	0.000	0.000	0.000	0.000
209	A	209	ILE	0	-0.046	-0.029	6.141	-0.110	-0.110	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.008	0.004	10.265	0.171	0.171	0.000	0.000	0.000	0.000
211	A	211	TYR	0	-0.042	-0.058	13.691	-0.090	-0.090	0.000	0.000	0.000	0.000
212	A	212	ASP	-1	-0.765	-0.867	16.122	-0.497	-0.497	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.002	-0.038	19.911	-0.017	-0.017	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.833	-0.885	22.963	-0.348	-0.348	0.000	0.000	0.000	0.000
215	A	215	GLY	0	-0.015	-0.023	22.893	0.022	0.022	0.000	0.000	0.000	0.000
216	A	216	TYR	0	0.014	0.019	22.457	0.036	0.036	0.000	0.000	0.000	0.000
217	A	217	TYR	0	0.066	0.003	24.252	0.021	0.021	0.000	0.000	0.000	0.000
218	A	218	ARG	1	0.880	0.958	27.379	0.307	0.307	0.000	0.000	0.000	0.000
219	A	219	PHE	0	-0.069	-0.045	24.884	0.014	0.014	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.819	0.877	27.276	0.265	0.265	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.898	-0.951	29.398	-0.200	-0.200	0.000	0.000	0.000	0.000
222	A	222	PHE	0	-0.043	-0.017	30.289	0.012	0.012	0.000	0.000	0.000	0.000
223	A	223	ILE	0	-0.039	-0.012	27.956	0.012	0.012	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.830	-0.888	32.461	-0.195	-0.195	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.004	0.001	35.002	0.011	0.011	0.000	0.000	0.000	0.000
226	A	226	LYS	1	0.826	0.918	35.078	0.192	0.192	0.000	0.000	0.000	0.000
227	A	227	ASN	0	0.021	0.004	34.035	0.009	0.009	0.000	0.000	0.000	0.000
228	A	228	SER	0	-0.002	-0.030	35.091	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.013	-0.003	29.183	-0.016	-0.016	0.000	0.000	0.000	0.000
230	A	230	ARG	1	0.786	0.861	29.855	0.215	0.215	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.813	-0.893	31.218	-0.247	-0.247	0.000	0.000	0.000	0.000
232	A	232	TYR	0	-0.029	-0.002	22.684	-0.030	-0.030	0.000	0.000	0.000	0.000
233	A	233	ILE	0	-0.030	-0.034	26.005	-0.025	-0.025	0.000	0.000	0.000	0.000
234	A	234	ASP	-1	-0.771	-0.853	26.638	-0.271	-0.271	0.000	0.000	0.000	0.000
235	A	235	PHE	0	0.050	0.032	23.166	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.022	-0.013	21.113	-0.029	-0.029	0.000	0.000	0.000	0.000
237	A	237	ARG	1	0.746	0.841	22.786	0.238	0.238	0.000	0.000	0.000	0.000
238	A	238	MET	0	0.011	0.012	24.780	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	239	GLN	0	0.115	0.056	19.472	-0.055	-0.055	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.817	-0.886	18.729	-0.612	-0.612	0.000	0.000	0.000	0.000
241	A	241	HIS	0	-0.035	-0.012	20.067	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	242	MET	0	-0.055	-0.005	21.825	0.024	0.024	0.000	0.000	0.000	0.000
243	A	243	TYR	0	0.012	0.011	17.024	-0.016	-0.016	0.000	0.000	0.000	0.000
244	A	244	PRO	0	0.037	0.021	15.160	0.015	0.015	0.000	0.000	0.000	0.000
245	A	245	ARG	1	0.983	0.975	13.443	0.376	0.376	0.000	0.000	0.000	0.000
246	A	246	GLY	0	-0.037	-0.016	10.618	-0.012	-0.012	0.000	0.000	0.000	0.000
247	A	247	TYR	0	-0.065	-0.019	10.202	-0.278	-0.278	0.000	0.000	0.000	0.000
248	A	248	ILE	0	0.028	0.007	8.473	-0.020	-0.020	0.000	0.000	0.000	0.000
249	A	249	LYS	1	0.819	0.921	11.949	0.716	0.716	0.000	0.000	0.000	0.000
250	A	250	MET	0	-0.039	-0.001	11.764	-0.108	-0.108	0.000	0.000	0.000	0.000
251	A	251	ARG	1	0.787	0.879	13.525	0.817	0.817	0.000	0.000	0.000	0.000
252	A	252	PHE	0	0.005	-0.001	15.555	-0.039	-0.039	0.000	0.000	0.000	0.000
253	A	253	LEU	0	-0.008	-0.002	18.179	0.033	0.033	0.000	0.000	0.000	0.000
254	A	254	GLU	-1	-0.757	-0.863	20.502	-0.273	-0.273	0.000	0.000	0.000	0.000
255	A	255	ASN	0	0.030	-0.007	18.685	-0.015	-0.015	0.000	0.000	0.000	0.000
256	A	256	HIS	1	0.826	0.877	19.100	0.431	0.431	0.000	0.000	0.000	0.000
257	A	257	ASP	-1	-0.898	-0.929	22.162	-0.282	-0.282	0.000	0.000	0.000	0.000
258	A	258	GLN	0	-0.026	0.020	23.608	0.033	0.033	0.000	0.000	0.000	0.000
259	A	259	PRO	0	-0.013	0.004	25.632	0.005	0.005	0.000	0.000	0.000	0.000
260	A	260	ARG	1	0.792	0.885	22.866	0.262	0.262	0.000	0.000	0.000	0.000
261	A	261	VAL	0	0.041	0.002	24.103	0.017	0.017	0.000	0.000	0.000	0.000
262	A	262	ALA	0	-0.015	-0.009	26.855	0.014	0.014	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.728	0.843	28.961	0.217	0.217	0.000	0.000	0.000	0.000
264	A	264	PHE	0	-0.042	-0.010	29.302	0.013	0.013	0.000	0.000	0.000	0.000
265	A	265	LEU	0	-0.009	0.024	28.280	0.006	0.006	0.000	0.000	0.000	0.000
266	A	266	SER	0	0.017	0.005	31.921	0.002	0.002	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.897	0.904	30.275	0.153	0.153	0.000	0.000	0.000	0.000
268	A	268	GLU	-1	-0.820	-0.934	29.964	-0.156	-0.156	0.000	0.000	0.000	0.000
269	A	269	SER	0	-0.044	-0.025	30.802	-0.012	-0.012	0.000	0.000	0.000	0.000
270	A	270	LEU	0	0.037	0.007	25.121	-0.015	-0.015	0.000	0.000	0.000	0.000
271	A	271	MET	0	0.030	0.022	25.781	-0.026	-0.026	0.000	0.000	0.000	0.000
272	A	272	HIS	0	0.028	0.028	25.134	-0.033	-0.033	0.000	0.000	0.000	0.000
273	A	273	TRP	0	0.061	0.014	24.546	-0.029	-0.029	0.000	0.000	0.000	0.000
274	A	274	ILE	0	-0.009	0.009	20.706	-0.039	-0.039	0.000	0.000	0.000	0.000
275	A	275	ALA	0	0.012	-0.018	20.550	-0.037	-0.037	0.000	0.000	0.000	0.000
276	A	276	PHE	0	-0.011	-0.002	20.705	-0.032	-0.032	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.034	-0.002	16.274	-0.044	-0.044	0.000	0.000	0.000	0.000
278	A	278	PHE	0	0.045	0.018	14.611	-0.077	-0.077	0.000	0.000	0.000	0.000
279	A	279	THR	0	-0.069	-0.026	16.032	-0.031	-0.031	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.010	0.029	17.811	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.878	0.894	15.063	0.525	0.525	0.000	0.000	0.000	0.000
282	A	282	GLY	0	-0.005	0.007	13.218	0.061	0.061	0.000	0.000	0.000	0.000
283	A	283	VAL	0	0.008	-0.001	8.538	-0.103	-0.103	0.000	0.000	0.000	0.000
284	A	284	PRO	0	-0.020	0.007	10.611	0.081	0.081	0.000	0.000	0.000	0.000
285	A	285	LEU	0	0.021	0.010	11.875	-0.112	-0.112	0.000	0.000	0.000	0.000
286	A	286	VAL	0	-0.035	-0.023	14.284	0.087	0.087	0.000	0.000	0.000	0.000
287	A	287	HIS	0	0.011	-0.014	16.017	-0.025	-0.025	0.000	0.000	0.000	0.000
288	A	288	ASN	0	0.038	0.023	18.481	0.057	0.057	0.000	0.000	0.000	0.000
289	A	289	GLY	0	0.067	0.022	19.958	0.023	0.023	0.000	0.000	0.000	0.000
290	A	290	GLN	0	-0.015	0.006	19.130	0.007	0.007	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.747	-0.840	19.955	-0.308	-0.308	0.000	0.000	0.000	0.000
292	A	292	TYR	0	-0.008	-0.009	22.036	0.017	0.017	0.000	0.000	0.000	0.000
293	A	293	ALA	0	-0.062	-0.031	25.099	0.018	0.018	0.000	0.000	0.000	0.000
294	A	294	LEU	0	0.035	0.024	26.161	0.015	0.015	0.000	0.000	0.000	0.000
295	A	295	LYS	1	0.898	0.925	27.769	0.160	0.160	0.000	0.000	0.000	0.000
296	A	296	GLU	-1	-0.842	-0.892	29.900	-0.150	-0.150	0.000	0.000	0.000	0.000
297	A	297	ASP	-1	-0.804	-0.893	28.694	-0.219	-0.219	0.000	0.000	0.000	0.000
298	A	298	LEU	0	0.010	0.011	22.845	0.009	0.009	0.000	0.000	0.000	0.000
299	A	299	ASP	-1	-0.789	-0.868	27.570	-0.144	-0.144	0.000	0.000	0.000	0.000
300	A	300	ILE	0	0.020	-0.008	24.763	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	301	PHE	0	-0.038	-0.025	28.146	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	302	ASN	0	-0.026	-0.027	30.987	0.018	0.018	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.872	-0.930	31.098	-0.097	-0.097	0.000	0.000	0.000	0.000
304	A	304	TYR	0	-0.018	-0.040	26.821	-0.006	-0.006	0.000	0.000	0.000	0.000
305	A	305	THR	0	-0.056	-0.030	28.061	0.002	0.002	0.000	0.000	0.000	0.000
306	A	306	LEU	0	-0.021	0.015	22.601	0.002	0.002	0.000	0.000	0.000	0.000
307	A	307	PRO	0	0.022	0.013	27.131	0.004	0.004	0.000	0.000	0.000	0.000
308	A	308	ILE	0	-0.032	-0.032	21.979	-0.007	-0.007	0.000	0.000	0.000	0.000
309	A	309	PRO	0	-0.073	0.009	23.648	0.008	0.008	0.000	0.000	0.000	0.000
310	A	310	GLY	0	0.035	0.014	26.586	0.008	0.008	0.000	0.000	0.000	0.000
311	A	311	GLU	-1	-0.921	-0.983	27.672	-0.111	-0.111	0.000	0.000	0.000	0.000
312	A	312	GLU	-1	-0.819	-0.904	24.975	-0.156	-0.156	0.000	0.000	0.000	0.000
313	A	313	ASN	0	-0.010	-0.010	27.666	-0.003	-0.003	0.000	0.000	0.000	0.000
314	A	314	GLU	-1	-0.768	-0.879	27.224	-0.164	-0.164	0.000	0.000	0.000	0.000
315	A	315	ILE	0	-0.020	-0.016	24.278	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	316	PHE	0	0.046	0.039	21.225	-0.027	-0.027	0.000	0.000	0.000	0.000
317	A	317	SER	0	-0.020	-0.010	22.309	-0.011	-0.011	0.000	0.000	0.000	0.000
318	A	318	LEU	0	0.007	0.011	22.346	-0.010	-0.010	0.000	0.000	0.000	0.000
319	A	319	HIS	0	0.017	0.002	18.454	-0.050	-0.050	0.000	0.000	0.000	0.000
320	A	320	ARG	1	0.874	0.944	18.216	0.131	0.131	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.766	0.866	18.389	0.172	0.172	0.000	0.000	0.000	0.000
322	A	322	LEU	0	-0.029	-0.023	18.519	-0.002	-0.002	0.000	0.000	0.000	0.000
323	A	323	ALA	0	0.014	0.033	14.066	-0.041	-0.041	0.000	0.000	0.000	0.000
324	A	324	HIS	0	0.051	0.016	13.927	-0.048	-0.048	0.000	0.000	0.000	0.000
325	A	325	TYR	0	0.002	0.001	15.668	0.026	0.026	0.000	0.000	0.000	0.000
326	A	326	ARG	1	0.841	0.896	11.262	0.897	0.897	0.000	0.000	0.000	0.000
327	A	327	TYR	0	-0.002	0.008	9.651	0.002	0.002	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.854	0.922	11.819	0.153	0.153	0.000	0.000	0.000	0.000
329	A	329	THR	0	-0.039	0.018	14.364	0.063	0.063	0.000	0.000	0.000	0.000
330	A	330	ASN	0	0.045	0.003	9.638	0.003	0.003	0.000	0.000	0.000	0.000
331	A	331	VAL	0	-0.044	-0.024	13.006	-0.055	-0.055	0.000	0.000	0.000	0.000
332	A	332	PHE	0	0.034	0.016	12.606	-0.007	-0.007	0.000	0.000	0.000	0.000
333	A	333	SER	0	0.043	0.017	8.225	-0.067	-0.067	0.000	0.000	0.000	0.000
334	A	334	ASN	0	-0.078	-0.033	8.939	-0.188	-0.188	0.000	0.000	0.000	0.000
335	A	335	GLY	0	0.055	0.058	12.113	0.056	0.056	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.880	-0.907	15.092	-0.439	-0.439	0.000	0.000	0.000	0.000
337	A	337	MET	0	-0.013	0.007	17.770	0.026	0.026	0.000	0.000	0.000	0.000
338	A	338	ILE	0	0.020	0.015	19.407	-0.006	-0.006	0.000	0.000	0.000	0.000
339	A	339	PHE	0	0.025	0.007	22.554	0.015	0.015	0.000	0.000	0.000	0.000
340	A	340	ILE	0	-0.053	-0.031	25.354	0.016	0.016	0.000	0.000	0.000	0.000
341	A	341	ARG	1	0.903	0.951	28.665	0.202	0.202	0.000	0.000	0.000	0.000
342	A	342	ASN	0	-0.031	-0.047	31.072	0.017	0.017	0.000	0.000	0.000	0.000
343	A	343	ASP	-1	-0.820	-0.890	34.130	-0.135	-0.135	0.000	0.000	0.000	0.000
344	A	344	GLN	0	-0.044	-0.008	36.075	0.005	0.005	0.000	0.000	0.000	0.000
345	A	345	PRO	0	0.026	0.033	33.744	-0.008	-0.008	0.000	0.000	0.000	0.000
346	A	346	GLU	-1	-0.755	-0.853	33.933	-0.194	-0.194	0.000	0.000	0.000	0.000
347	A	347	ARG	1	0.757	0.837	34.957	0.143	0.143	0.000	0.000	0.000	0.000
348	A	348	VAL	0	-0.028	-0.017	31.725	-0.006	-0.006	0.000	0.000	0.000	0.000
349	A	349	ILE	0	0.000	0.020	25.574	-0.005	-0.005	0.000	0.000	0.000	0.000
350	A	350	SER	0	0.037	0.005	27.319	0.014	0.014	0.000	0.000	0.000	0.000
351	A	351	TYR	0	-0.026	-0.018	20.816	0.001	0.001	0.000	0.000	0.000	0.000
352	A	352	LEU	0	-0.026	-0.011	23.674	0.013	0.013	0.000	0.000	0.000	0.000
353	A	353	TRP	0	-0.032	0.005	14.404	-0.038	-0.038	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.864	0.896	19.751	0.342	0.342	0.000	0.000	0.000	0.000
355	A	355	HIS	0	-0.010	-0.012	14.159	-0.062	-0.062	0.000	0.000	0.000	0.000
356	A	356	GLY	0	0.045	0.027	18.805	0.018	0.018	0.000	0.000	0.000	0.000
357	A	357	ASN	0	0.025	0.006	21.356	-0.003	-0.003	0.000	0.000	0.000	0.000
358	A	358	ARG	1	0.885	0.952	19.581	0.208	0.208	0.000	0.000	0.000	0.000
359	A	359	PHE	0	0.052	0.003	21.583	-0.027	-0.027	0.000	0.000	0.000	0.000
360	A	360	ILE	0	-0.009	-0.011	18.841	0.014	0.014	0.000	0.000	0.000	0.000
361	A	361	LEU	0	-0.018	0.015	22.757	-0.023	-0.023	0.000	0.000	0.000	0.000
362	A	362	CYS	0	-0.026	0.000	21.892	0.014	0.014	0.000	0.000	0.000	0.000
363	A	363	VAL	0	0.001	-0.018	25.262	0.000	0.000	0.000	0.000	0.000	0.000
364	A	364	LEU	0	-0.023	-0.006	24.049	0.008	0.008	0.000	0.000	0.000	0.000
365	A	365	ASN	0	-0.003	-0.029	28.725	0.012	0.012	0.000	0.000	0.000	0.000
366	A	366	PRO	0	0.085	0.058	29.423	0.012	0.012	0.000	0.000	0.000	0.000
367	A	367	LEU	0	0.060	0.039	31.327	0.007	0.007	0.000	0.000	0.000	0.000
368	A	368	LEU	0	-0.051	-0.009	32.644	0.011	0.011	0.000	0.000	0.000	0.000
369	A	369	GLU	-1	-0.805	-0.865	35.648	-0.120	-0.120	0.000	0.000	0.000	0.000
370	A	370	ASN	0	-0.027	-0.008	38.107	-0.002	-0.002	0.000	0.000	0.000	0.000
371	A	371	THR	0	0.020	0.022	37.476	0.002	0.002	0.000	0.000	0.000	0.000
372	A	372	SER	0	0.008	-0.013	38.442	0.000	0.000	0.000	0.000	0.000	0.000
373	A	373	VAL	0	0.015	0.017	34.192	0.002	0.002	0.000	0.000	0.000	0.000
374	A	374	THR	0	-0.127	-0.087	36.909	0.005	0.005	0.000	0.000	0.000	0.000
375	A	375	LEU	0	0.049	0.033	30.638	-0.007	-0.007	0.000	0.000	0.000	0.000
376	A	376	ASP	-1	-0.853	-0.913	33.357	-0.156	-0.156	0.000	0.000	0.000	0.000
377	A	377	PHE	0	-0.053	-0.045	28.751	-0.012	-0.012	0.000	0.000	0.000	0.000
378	A	378	SER	0	0.041	-0.017	32.732	0.011	0.011	0.000	0.000	0.000	0.000
379	A	379	GLY	0	-0.052	-0.013	30.894	0.007	0.007	0.000	0.000	0.000	0.000
380	A	380	ILE	0	0.016	0.020	28.258	0.004	0.004	0.000	0.000	0.000	0.000
381	A	381	TRP	0	0.007	-0.008	27.413	-0.010	-0.010	0.000	0.000	0.000	0.000
382	A	382	GLU	-1	-0.848	-0.949	33.343	-0.099	-0.099	0.000	0.000	0.000	0.000
383	A	383	ASN	0	-0.012	-0.026	37.093	0.001	0.001	0.000	0.000	0.000	0.000
384	A	384	ILE	0	0.002	0.008	33.465	0.004	0.004	0.000	0.000	0.000	0.000
385	A	385	CYS	0	-0.043	-0.029	36.754	-0.003	-0.003	0.000	0.000	0.000	0.000
386	A	386	ILE	0	-0.013	0.011	30.123	0.005	0.005	0.000	0.000	0.000	0.000
387	A	387	HIS	0	0.029	0.005	32.724	-0.004	-0.004	0.000	0.000	0.000	0.000
388	A	388	SER	0	-0.052	-0.032	28.293	-0.005	-0.005	0.000	0.000	0.000	0.000
389	A	389	LYS	1	0.881	0.932	27.182	0.120	0.120	0.000	0.000	0.000	0.000
390	A	390	ASN	0	0.013	0.010	26.773	-0.033	-0.033	0.000	0.000	0.000	0.000
391	A	391	VAL	0	0.018	-0.004	21.311	0.007	0.007	0.000	0.000	0.000	0.000
392	A	392	PHE	0	-0.026	-0.012	24.812	-0.002	-0.002	0.000	0.000	0.000	0.000
393	A	393	ASN	0	0.019	-0.019	25.777	-0.005	-0.005	0.000	0.000	0.000	0.000
394	A	394	ASP	-1	-0.859	-0.889	26.937	-0.126	-0.126	0.000	0.000	0.000	0.000
395	A	395	ASP	-1	-0.788	-0.865	29.076	-0.109	-0.109	0.000	0.000	0.000	0.000
396	A	396	ILE	0	-0.062	-0.042	31.016	-0.005	-0.005	0.000	0.000	0.000	0.000
397	A	397	VAL	0	0.012	0.004	31.546	0.001	0.001	0.000	0.000	0.000	0.000
398	A	398	ARG	1	0.950	0.988	32.803	0.093	0.093	0.000	0.000	0.000	0.000
399	A	399	VAL	0	0.004	-0.002	31.659	-0.001	-0.001	0.000	0.000	0.000	0.000
400	A	400	SER	0	-0.038	-0.014	35.008	0.004	0.004	0.000	0.000	0.000	0.000
401	A	401	VAL	0	-0.015	-0.014	33.745	-0.003	-0.003	0.000	0.000	0.000	0.000
402	A	402	LYS	1	0.937	0.973	37.184	0.104	0.104	0.000	0.000	0.000	0.000
403	A	403	ASN	0	0.026	0.007	39.365	0.002	0.002	0.000	0.000	0.000	0.000
404	A	404	SER	0	0.048	0.042	36.309	0.000	0.000	0.000	0.000	0.000	0.000
405	A	405	ARG	1	0.917	0.991	35.872	0.126	0.126	0.000	0.000	0.000	0.000
406	A	406	ALA	0	0.022	0.014	34.572	0.007	0.007	0.000	0.000	0.000	0.000
407	A	407	LYS	1	0.907	0.956	36.199	0.100	0.100	0.000	0.000	0.000	0.000
408	A	408	ILE	0	0.008	0.003	32.587	0.006	0.006	0.000	0.000	0.000	0.000
409	A	409	LYS	1	0.876	0.940	36.690	0.110	0.110	0.000	0.000	0.000	0.000
410	A	410	VAL	0	0.028	0.019	33.168	-0.004	-0.004	0.000	0.000	0.000	0.000
411	A	411	GLY	0	0.054	0.007	34.467	0.009	0.009	0.000	0.000	0.000	0.000
412	A	412	ARG	1	0.885	0.955	34.250	0.132	0.132	0.000	0.000	0.000	0.000
413	A	413	GLU	-1	-0.867	-0.922	31.139	-0.153	-0.153	0.000	0.000	0.000	0.000
414	A	414	PRO	0	-0.063	-0.017	26.590	0.000	0.000	0.000	0.000	0.000	0.000
415	A	415	LEU	0	-0.001	0.004	28.574	0.009	0.009	0.000	0.000	0.000	0.000
416	A	416	ILE	0	0.020	0.000	22.031	-0.022	-0.022	0.000	0.000	0.000	0.000
417	A	417	LEU	0	0.007	-0.007	25.215	0.011	0.011	0.000	0.000	0.000	0.000
418	A	418	SER	0	-0.011	0.005	23.012	-0.013	-0.013	0.000	0.000	0.000	0.000
419	A	419	PHE	0	-0.020	-0.027	24.577	0.022	0.022	0.000	0.000	0.000	0.000
420	A	420	VAL	0	-0.008	-0.011	24.603	-0.015	-0.015	0.000	0.000	0.000	0.000
421	A	421	LEU	0	-0.019	0.015	26.400	0.010	0.010	0.000	0.000	0.000	0.000
422	A	422	TYR	0	0.037	0.019	27.428	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:1:MET)