FMO DATABASE

FMODB ID: R86K8

Calculation Name: 1E5M-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1E5M

Chain ID: A

ChEMBL ID:

UniProt ID: P73283

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	411
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6947849.463648
FMO2-HF: Nuclear repulsion	6792364.114111
FMO2-HF: Total energy	-155485.349537
FMO2-MP2: Total energy	-155929.371092

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:6:LYS)

Summations of interaction energy for fragment #1(A:6:LYS)

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.
-186.006	-182.416	14.61	-9.046	-9.152	-0.082

Interaction energy analysis for fragmet #1(A:6:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.901 / q_NPA : 0.946

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	8	ARG	1	0.840	0.891	3.430	20.010	22.332	0.013	-1.178	-1.158	0.005
4	A	9	VAL	0	-0.002	-0.002	5.544	1.207	1.207	0.000	0.000	0.000	0.000
5	A	10	VAL	0	0.019	0.017	8.031	0.663	0.663	0.000	0.000	0.000	0.000
6	A	11	VAL	0	0.001	0.000	11.673	-0.288	-0.288	0.000	0.000	0.000	0.000
7	A	12	THR	0	-0.004	-0.032	14.713	0.883	0.883	0.000	0.000	0.000	0.000
8	A	13	GLY	0	-0.015	0.002	17.312	0.877	0.877	0.000	0.000	0.000	0.000
9	A	14	LEU	0	-0.029	-0.012	19.049	-0.759	-0.759	0.000	0.000	0.000	0.000
10	A	15	GLY	0	0.016	0.010	21.843	0.586	0.586	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.041	-0.027	24.418	-0.442	-0.442	0.000	0.000	0.000	0.000
12	A	17	ILE	0	-0.042	0.003	27.067	0.431	0.431	0.000	0.000	0.000	0.000
13	A	18	THR	0	0.005	-0.013	28.813	-0.164	-0.164	0.000	0.000	0.000	0.000
14	A	19	PRO	0	-0.013	-0.003	31.471	0.251	0.251	0.000	0.000	0.000	0.000
15	A	20	ILE	0	0.009	0.020	31.660	0.346	0.346	0.000	0.000	0.000	0.000
16	A	21	GLY	0	0.046	0.026	33.395	0.116	0.116	0.000	0.000	0.000	0.000
17	A	22	ASN	0	-0.031	-0.016	32.353	-0.470	-0.470	0.000	0.000	0.000	0.000
18	A	23	THR	0	0.031	-0.009	30.434	-0.194	-0.194	0.000	0.000	0.000	0.000
19	A	24	LEU	0	0.044	0.029	24.596	0.080	0.080	0.000	0.000	0.000	0.000
20	A	25	GLN	0	0.003	0.003	28.126	-0.022	-0.022	0.000	0.000	0.000	0.000
21	A	26	ASP	-1	-0.859	-0.905	30.742	-8.978	-8.978	0.000	0.000	0.000	0.000
22	A	27	TYR	0	-0.042	-0.047	25.631	0.295	0.295	0.000	0.000	0.000	0.000
23	A	28	TRP	0	0.007	-0.019	26.081	-0.047	-0.047	0.000	0.000	0.000	0.000
24	A	29	GLN	0	0.014	0.005	29.665	0.049	0.049	0.000	0.000	0.000	0.000
25	A	30	GLY	0	0.032	0.000	33.244	0.215	0.215	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.030	-0.022	27.753	0.137	0.137	0.000	0.000	0.000	0.000
27	A	32	MET	0	-0.053	-0.022	29.154	0.190	0.190	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.875	-0.904	33.081	-8.104	-8.104	0.000	0.000	0.000	0.000
29	A	34	GLY	0	0.010	0.004	35.051	0.221	0.221	0.000	0.000	0.000	0.000
30	A	35	ARG	1	0.744	0.866	35.347	8.910	8.910	0.000	0.000	0.000	0.000
31	A	36	ASN	0	-0.001	-0.024	36.280	-0.320	-0.320	0.000	0.000	0.000	0.000
32	A	37	GLY	0	-0.002	-0.004	36.485	0.159	0.159	0.000	0.000	0.000	0.000
33	A	38	ILE	0	-0.061	-0.033	35.456	-0.027	-0.027	0.000	0.000	0.000	0.000
34	A	39	GLY	0	0.018	0.008	39.132	0.201	0.201	0.000	0.000	0.000	0.000
35	A	40	PRO	0	-0.022	-0.016	41.913	-0.122	-0.122	0.000	0.000	0.000	0.000
36	A	41	ILE	0	-0.042	-0.002	39.544	-0.075	-0.075	0.000	0.000	0.000	0.000
37	A	42	THR	0	-0.095	-0.064	42.608	0.213	0.213	0.000	0.000	0.000	0.000
38	A	43	ARG	1	0.857	0.932	37.813	8.380	8.380	0.000	0.000	0.000	0.000
39	A	44	PHE	0	-0.039	-0.025	39.941	0.006	0.006	0.000	0.000	0.000	0.000
40	A	45	ASP	-1	-0.821	-0.881	44.457	-6.463	-6.463	0.000	0.000	0.000	0.000
41	A	46	ALA	0	0.026	0.004	44.110	-0.022	-0.022	0.000	0.000	0.000	0.000
42	A	47	SER	0	-0.052	-0.055	46.057	0.015	0.015	0.000	0.000	0.000	0.000
43	A	48	ASP	-1	-0.894	-0.932	47.353	-6.738	-6.738	0.000	0.000	0.000	0.000
44	A	49	GLN	0	-0.052	-0.025	43.089	-0.234	-0.234	0.000	0.000	0.000	0.000
45	A	50	ALA	0	-0.031	-0.016	43.578	0.114	0.114	0.000	0.000	0.000	0.000
46	A	51	CYS	0	-0.061	-0.014	40.609	0.015	0.015	0.000	0.000	0.000	0.000
47	A	52	ARG	1	0.916	0.956	42.868	6.669	6.669	0.000	0.000	0.000	0.000
48	A	53	PHE	0	0.020	0.002	39.738	0.104	0.104	0.000	0.000	0.000	0.000
49	A	54	GLY	0	0.059	0.029	37.872	-0.146	-0.146	0.000	0.000	0.000	0.000
50	A	55	GLY	0	0.016	0.013	35.331	0.157	0.157	0.000	0.000	0.000	0.000
51	A	56	GLU	-1	-0.733	-0.864	34.969	-8.152	-8.152	0.000	0.000	0.000	0.000
52	A	57	VAL	0	-0.046	-0.016	32.836	0.050	0.050	0.000	0.000	0.000	0.000
53	A	58	LYS	1	0.837	0.903	36.002	8.571	8.571	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.882	-0.935	38.511	-7.772	-7.772	0.000	0.000	0.000	0.000
55	A	60	PHE	0	-0.009	-0.010	33.341	-0.119	-0.119	0.000	0.000	0.000	0.000
56	A	61	ASP	-1	-0.832	-0.906	38.079	-7.857	-7.857	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.056	0.023	35.429	-0.083	-0.083	0.000	0.000	0.000	0.000
58	A	63	THR	0	-0.104	-0.065	36.494	-0.040	-0.040	0.000	0.000	0.000	0.000
59	A	64	GLN	0	-0.027	-0.002	37.787	0.035	0.035	0.000	0.000	0.000	0.000
60	A	65	PHE	0	-0.012	-0.014	33.307	-0.042	-0.042	0.000	0.000	0.000	0.000
61	A	66	LEU	0	-0.009	0.009	31.746	-0.219	-0.219	0.000	0.000	0.000	0.000
62	A	67	ASP	-1	-0.721	-0.844	35.608	-7.912	-7.912	0.000	0.000	0.000	0.000
63	A	68	ARG	1	0.935	0.944	37.934	7.518	7.518	0.000	0.000	0.000	0.000
64	A	69	LYS	1	0.802	0.882	39.882	8.065	8.065	0.000	0.000	0.000	0.000
65	A	70	GLU	-1	-0.915	-0.964	33.607	-9.555	-9.555	0.000	0.000	0.000	0.000
66	A	71	ALA	0	0.011	0.012	35.757	-0.134	-0.134	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.924	0.961	36.801	7.285	7.285	0.000	0.000	0.000	0.000
68	A	73	ARG	1	0.878	0.941	36.612	8.344	8.344	0.000	0.000	0.000	0.000
69	A	74	MET	0	0.042	0.036	31.988	-0.327	-0.327	0.000	0.000	0.000	0.000
70	A	75	ASP	-1	-0.793	-0.904	32.709	-9.181	-9.181	0.000	0.000	0.000	0.000
71	A	76	ARG	1	0.862	0.908	32.825	8.726	8.726	0.000	0.000	0.000	0.000
72	A	77	PHE	0	0.005	-0.002	26.420	-0.211	-0.211	0.000	0.000	0.000	0.000
73	A	78	CYS	0	-0.033	0.007	28.444	-0.550	-0.550	0.000	0.000	0.000	0.000
74	A	79	HIS	0	-0.019	-0.023	29.404	-0.177	-0.177	0.000	0.000	0.000	0.000
75	A	80	PHE	0	-0.010	-0.006	29.006	-0.051	-0.051	0.000	0.000	0.000	0.000
76	A	81	ALA	0	0.061	0.035	24.969	-0.195	-0.195	0.000	0.000	0.000	0.000
77	A	82	VAL	0	0.025	0.025	25.826	-0.363	-0.363	0.000	0.000	0.000	0.000
78	A	83	CYS	0	-0.030	-0.006	27.743	0.028	0.028	0.000	0.000	0.000	0.000
79	A	84	ALA	0	0.013	0.009	25.790	0.015	0.015	0.000	0.000	0.000	0.000
80	A	85	SER	0	0.034	-0.016	23.563	-0.607	-0.607	0.000	0.000	0.000	0.000
81	A	86	GLN	0	-0.029	-0.022	24.248	-0.120	-0.120	0.000	0.000	0.000	0.000
82	A	87	GLN	0	-0.033	-0.005	26.534	-0.230	-0.230	0.000	0.000	0.000	0.000
83	A	88	ALA	0	0.030	0.025	21.240	0.030	0.030	0.000	0.000	0.000	0.000
84	A	89	ILE	0	0.043	0.019	20.808	-0.306	-0.306	0.000	0.000	0.000	0.000
85	A	90	ASN	0	-0.041	-0.034	23.253	0.267	0.267	0.000	0.000	0.000	0.000
86	A	91	ASP	-1	-0.784	-0.853	23.113	-12.483	-12.483	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.044	0.026	19.918	0.086	0.086	0.000	0.000	0.000	0.000
88	A	93	LYS	1	0.786	0.899	21.828	11.507	11.507	0.000	0.000	0.000	0.000
89	A	94	LEU	0	-0.028	0.001	18.184	0.052	0.052	0.000	0.000	0.000	0.000
90	A	95	VAL	0	0.011	0.000	22.071	0.313	0.313	0.000	0.000	0.000	0.000
91	A	96	ILE	0	0.003	0.013	21.276	-0.488	-0.488	0.000	0.000	0.000	0.000
92	A	97	ASN	0	0.005	-0.010	23.303	0.633	0.633	0.000	0.000	0.000	0.000
93	A	98	GLU	-1	-0.915	-0.976	23.609	-11.077	-11.077	0.000	0.000	0.000	0.000
94	A	99	LEU	0	-0.049	-0.020	22.897	-0.274	-0.274	0.000	0.000	0.000	0.000
95	A	100	ASN	0	0.025	0.008	18.599	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	101	ALA	0	0.037	0.025	18.820	-0.814	-0.814	0.000	0.000	0.000	0.000
97	A	102	ASP	-1	-0.847	-0.912	19.207	-14.618	-14.618	0.000	0.000	0.000	0.000
98	A	103	GLU	-1	-0.939	-0.955	14.240	-19.391	-19.391	0.000	0.000	0.000	0.000
99	A	104	ILE	0	0.020	0.003	14.620	-1.402	-1.402	0.000	0.000	0.000	0.000
100	A	105	GLY	0	0.058	0.024	15.908	0.908	0.908	0.000	0.000	0.000	0.000
101	A	106	VAL	0	-0.062	-0.034	16.889	0.277	0.277	0.000	0.000	0.000	0.000
102	A	107	LEU	0	-0.046	-0.025	13.123	-0.244	-0.244	0.000	0.000	0.000	0.000
103	A	108	ILE	0	-0.015	0.005	16.983	-0.221	-0.221	0.000	0.000	0.000	0.000
104	A	109	GLY	0	0.029	0.028	19.554	0.261	0.261	0.000	0.000	0.000	0.000
105	A	110	THR	0	-0.045	-0.039	20.375	0.668	0.668	0.000	0.000	0.000	0.000
106	A	111	GLY	0	0.003	-0.009	23.398	-0.416	-0.416	0.000	0.000	0.000	0.000
107	A	112	ILE	0	-0.068	-0.049	25.429	0.138	0.138	0.000	0.000	0.000	0.000
108	A	113	GLY	0	0.004	0.024	27.952	0.173	0.173	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.034	0.023	28.854	0.262	0.262	0.000	0.000	0.000	0.000
110	A	115	LEU	0	-0.027	-0.019	32.320	0.251	0.251	0.000	0.000	0.000	0.000
111	A	116	LYS	1	0.911	0.938	34.482	8.048	8.048	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.005	-0.001	35.481	0.282	0.282	0.000	0.000	0.000	0.000
113	A	118	LEU	0	0.017	0.001	34.331	0.241	0.241	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.750	-0.860	37.646	-8.084	-8.084	0.000	0.000	0.000	0.000
115	A	120	ASP	-1	-0.831	-0.884	40.442	-7.443	-7.443	0.000	0.000	0.000	0.000
116	A	121	GLN	0	0.001	-0.012	40.161	0.311	0.311	0.000	0.000	0.000	0.000
117	A	122	GLN	0	0.036	0.031	41.321	0.064	0.064	0.000	0.000	0.000	0.000
118	A	123	THR	0	-0.018	-0.025	43.123	0.212	0.212	0.000	0.000	0.000	0.000
119	A	124	ILE	0	-0.012	-0.007	44.733	0.188	0.188	0.000	0.000	0.000	0.000
120	A	125	LEU	0	-0.025	-0.007	43.616	0.167	0.167	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.050	-0.030	46.298	0.137	0.137	0.000	0.000	0.000	0.000
122	A	127	ASP	-1	-0.807	-0.867	48.997	-6.008	-6.008	0.000	0.000	0.000	0.000
123	A	128	LYS	1	0.701	0.816	50.321	6.210	6.210	0.000	0.000	0.000	0.000
124	A	129	GLY	0	0.045	0.044	50.055	0.099	0.099	0.000	0.000	0.000	0.000
125	A	130	PRO	0	0.038	-0.011	45.988	-0.075	-0.075	0.000	0.000	0.000	0.000
126	A	131	SER	0	-0.042	-0.019	46.179	-0.127	-0.127	0.000	0.000	0.000	0.000
127	A	132	ARG	1	0.915	0.953	48.197	6.234	6.234	0.000	0.000	0.000	0.000
128	A	133	CYS	0	-0.011	0.027	42.830	-0.017	-0.017	0.000	0.000	0.000	0.000
129	A	134	SER	0	0.018	0.002	41.249	0.010	0.010	0.000	0.000	0.000	0.000
130	A	135	PRO	0	0.011	0.002	41.048	-0.146	-0.146	0.000	0.000	0.000	0.000
131	A	136	PHE	0	-0.038	-0.037	37.694	-0.133	-0.133	0.000	0.000	0.000	0.000
132	A	137	MET	0	0.046	0.024	36.647	-0.260	-0.260	0.000	0.000	0.000	0.000
133	A	138	ILE	0	0.060	0.016	32.439	-0.199	-0.199	0.000	0.000	0.000	0.000
134	A	139	PRO	0	-0.017	-0.011	31.779	-0.283	-0.283	0.000	0.000	0.000	0.000
135	A	140	MET	0	-0.039	-0.005	32.107	-0.071	-0.071	0.000	0.000	0.000	0.000
136	A	141	MET	0	-0.028	-0.002	32.672	-0.018	-0.018	0.000	0.000	0.000	0.000
137	A	142	ILE	0	-0.020	-0.005	28.206	-0.201	-0.201	0.000	0.000	0.000	0.000
138	A	143	ALA	0	0.097	0.035	24.688	-0.087	-0.087	0.000	0.000	0.000	0.000
139	A	144	ASN	0	0.051	0.009	23.040	0.084	0.084	0.000	0.000	0.000	0.000
140	A	145	MET	0	-0.041	-0.006	24.271	-0.127	-0.127	0.000	0.000	0.000	0.000
141	A	146	ALA	0	0.062	0.041	24.362	0.100	0.100	0.000	0.000	0.000	0.000
142	A	147	SER	0	0.033	0.005	19.940	0.127	0.127	0.000	0.000	0.000	0.000
143	A	148	GLY	0	0.008	0.014	22.601	-0.118	-0.118	0.000	0.000	0.000	0.000
144	A	149	LEU	0	0.003	-0.023	24.760	0.181	0.181	0.000	0.000	0.000	0.000
145	A	150	THR	0	-0.006	-0.008	23.107	0.337	0.337	0.000	0.000	0.000	0.000
146	A	151	ALA	0	-0.006	0.000	22.071	0.000	0.000	0.000	0.000	0.000	0.000
147	A	152	ILE	0	-0.039	-0.016	23.851	0.193	0.193	0.000	0.000	0.000	0.000
148	A	153	ASN	0	-0.047	-0.012	27.397	0.102	0.102	0.000	0.000	0.000	0.000
149	A	154	LEU	0	0.001	-0.011	23.404	0.173	0.173	0.000	0.000	0.000	0.000
150	A	155	GLY	0	0.014	0.023	25.381	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	156	ALA	0	-0.077	-0.031	20.198	-0.229	-0.229	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.814	0.874	20.979	13.592	13.592	0.000	0.000	0.000	0.000
153	A	158	GLY	0	0.034	0.043	16.687	-0.198	-0.198	0.000	0.000	0.000	0.000
154	A	159	PRO	0	-0.042	-0.038	12.477	0.673	0.673	0.000	0.000	0.000	0.000
155	A	160	ASN	0	0.005	-0.008	15.519	0.097	0.097	0.000	0.000	0.000	0.000
156	A	161	ASN	0	0.015	0.008	14.131	1.323	1.323	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.058	-0.033	17.417	0.575	0.575	0.000	0.000	0.000	0.000
158	A	163	THR	0	0.020	0.032	14.783	-0.085	-0.085	0.000	0.000	0.000	0.000
159	A	164	VAL	0	-0.010	-0.012	18.135	0.460	0.460	0.000	0.000	0.000	0.000
160	A	165	THR	0	-0.013	-0.029	17.886	0.255	0.255	0.000	0.000	0.000	0.000
161	A	166	ALA	0	0.049	0.018	21.005	0.080	0.080	0.000	0.000	0.000	0.000
162	A	167	CYS	0	-0.046	0.013	23.147	-0.085	-0.085	0.000	0.000	0.000	0.000
163	A	168	ALA	0	0.036	0.028	18.367	-0.132	-0.132	0.000	0.000	0.000	0.000
164	A	169	ALA	0	-0.037	0.012	18.200	-0.981	-0.981	0.000	0.000	0.000	0.000
165	A	170	GLY	0	0.069	0.024	18.103	-0.789	-0.789	0.000	0.000	0.000	0.000
166	A	171	SER	0	0.015	-0.016	16.208	-0.728	-0.728	0.000	0.000	0.000	0.000
167	A	172	ASN	0	0.002	0.000	13.456	-0.162	-0.162	0.000	0.000	0.000	0.000
168	A	173	ALA	0	-0.004	0.025	13.087	-1.703	-1.703	0.000	0.000	0.000	0.000
169	A	174	ILE	0	0.032	0.005	13.140	-1.374	-1.374	0.000	0.000	0.000	0.000
170	A	175	GLY	0	0.040	0.005	10.337	-1.899	-1.899	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.853	-0.923	8.671	-30.891	-30.891	0.000	0.000	0.000	0.000
172	A	177	ALA	0	-0.016	-0.011	9.109	-2.569	-2.569	0.000	0.000	0.000	0.000
173	A	178	PHE	0	0.021	-0.006	6.412	-2.920	-2.920	0.000	0.000	0.000	0.000
174	A	179	ARG	1	0.770	0.872	3.522	43.925	44.243	0.001	-0.046	-0.271	0.000
175	A	180	LEU	0	-0.011	-0.002	5.172	-6.117	-6.043	-0.001	0.000	-0.073	0.000
176	A	181	VAL	0	0.014	0.023	7.665	-0.681	-0.681	0.000	0.000	0.000	0.000
177	A	182	GLN	0	-0.004	0.012	2.307	-14.740	-12.585	1.355	-1.216	-2.294	-0.009
178	A	183	ASN	0	-0.042	-0.027	1.732	-45.129	-46.517	13.242	-6.563	-5.290	-0.078
179	A	184	GLY	0	-0.002	0.008	4.342	4.469	4.578	0.000	-0.043	-0.066	0.000
180	A	185	TYR	0	-0.063	-0.026	6.199	1.581	1.581	0.000	0.000	0.000	0.000
181	A	186	ALA	0	0.014	0.003	9.655	2.667	2.667	0.000	0.000	0.000	0.000
182	A	187	LYS	1	0.848	0.932	9.941	20.178	20.178	0.000	0.000	0.000	0.000
183	A	188	ALA	0	0.006	-0.002	11.921	-0.193	-0.193	0.000	0.000	0.000	0.000
184	A	189	MET	0	-0.078	-0.005	12.074	0.052	0.052	0.000	0.000	0.000	0.000
185	A	190	ILE	0	0.031	0.037	14.915	0.214	0.214	0.000	0.000	0.000	0.000
186	A	191	CYS	0	-0.049	-0.028	15.049	-0.565	-0.565	0.000	0.000	0.000	0.000
187	A	192	GLY	0	0.080	0.038	17.316	0.455	0.455	0.000	0.000	0.000	0.000
188	A	193	GLY	0	0.052	0.023	18.996	-0.364	-0.364	0.000	0.000	0.000	0.000
189	A	194	THR	0	-0.116	-0.048	21.695	0.521	0.521	0.000	0.000	0.000	0.000
190	A	195	GLU	-1	-0.709	-0.857	25.376	-11.877	-11.877	0.000	0.000	0.000	0.000
191	A	196	ALA	0	0.037	0.007	28.314	0.195	0.195	0.000	0.000	0.000	0.000
192	A	197	ALA	0	0.008	0.014	31.440	0.174	0.174	0.000	0.000	0.000	0.000
193	A	198	ILE	0	0.041	0.039	33.321	0.115	0.115	0.000	0.000	0.000	0.000
194	A	199	THR	0	-0.088	-0.082	36.312	0.127	0.127	0.000	0.000	0.000	0.000
195	A	200	PRO	0	0.069	0.024	38.728	-0.063	-0.063	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.002	0.009	37.784	0.036	0.036	0.000	0.000	0.000	0.000
197	A	202	SER	0	-0.027	-0.014	34.470	-0.112	-0.112	0.000	0.000	0.000	0.000
198	A	203	TYR	0	-0.025	-0.048	36.553	-0.213	-0.213	0.000	0.000	0.000	0.000
199	A	204	ALA	0	0.035	0.030	38.816	0.042	0.042	0.000	0.000	0.000	0.000
200	A	205	GLY	0	-0.019	-0.013	37.262	0.074	0.074	0.000	0.000	0.000	0.000
201	A	206	PHE	0	-0.002	-0.018	30.580	-0.101	-0.101	0.000	0.000	0.000	0.000
202	A	207	ALA	0	0.012	0.015	36.491	0.023	0.023	0.000	0.000	0.000	0.000
203	A	208	SER	0	0.002	-0.002	40.015	0.174	0.174	0.000	0.000	0.000	0.000
204	A	209	ALA	0	-0.080	-0.033	36.145	0.092	0.092	0.000	0.000	0.000	0.000
205	A	210	ARG	1	0.860	0.927	37.879	7.304	7.304	0.000	0.000	0.000	0.000
206	A	211	ALA	0	0.004	0.008	34.055	-0.068	-0.068	0.000	0.000	0.000	0.000
207	A	212	LEU	0	-0.039	-0.016	35.302	-0.170	-0.170	0.000	0.000	0.000	0.000
208	A	213	SER	0	-0.023	0.001	37.490	0.212	0.212	0.000	0.000	0.000	0.000
209	A	214	PHE	0	-0.016	-0.039	39.618	0.045	0.045	0.000	0.000	0.000	0.000
210	A	215	ARG	1	0.882	0.944	41.862	7.689	7.689	0.000	0.000	0.000	0.000
211	A	216	ASN	0	-0.054	-0.070	44.543	-0.081	-0.081	0.000	0.000	0.000	0.000
212	A	217	ASP	-1	-0.942	-0.959	46.293	-6.672	-6.672	0.000	0.000	0.000	0.000
213	A	218	ASP	-1	-0.812	-0.891	46.134	-6.972	-6.972	0.000	0.000	0.000	0.000
214	A	219	PRO	0	0.021	0.015	42.946	-0.176	-0.176	0.000	0.000	0.000	0.000
215	A	220	LEU	0	-0.016	-0.004	41.418	-0.206	-0.206	0.000	0.000	0.000	0.000
216	A	221	HIS	1	0.832	0.895	41.128	7.092	7.092	0.000	0.000	0.000	0.000
217	A	222	ALA	0	-0.008	0.011	40.050	-0.012	-0.012	0.000	0.000	0.000	0.000
218	A	223	SER	0	-0.028	-0.015	34.035	-0.135	-0.135	0.000	0.000	0.000	0.000
219	A	224	ARG	1	0.797	0.874	36.675	7.688	7.688	0.000	0.000	0.000	0.000
220	A	225	PRO	0	0.023	-0.002	31.503	0.057	0.057	0.000	0.000	0.000	0.000
221	A	226	PHE	0	-0.043	-0.044	28.422	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	227	ASP	-1	-0.723	-0.842	34.490	-7.706	-7.706	0.000	0.000	0.000	0.000
223	A	228	LYS	1	0.830	0.921	38.210	6.994	6.994	0.000	0.000	0.000	0.000
224	A	229	ASP	-1	-0.913	-0.954	40.518	-7.156	-7.156	0.000	0.000	0.000	0.000
225	A	230	ARG	1	0.680	0.836	34.601	8.922	8.922	0.000	0.000	0.000	0.000
226	A	231	ASP	-1	-0.807	-0.886	38.961	-7.757	-7.757	0.000	0.000	0.000	0.000
227	A	232	GLY	0	0.035	0.012	35.940	0.063	0.063	0.000	0.000	0.000	0.000
228	A	233	PHE	0	-0.040	-0.013	32.249	-0.053	-0.053	0.000	0.000	0.000	0.000
229	A	234	VAL	0	0.055	0.026	34.055	0.244	0.244	0.000	0.000	0.000	0.000
230	A	235	MET	0	-0.048	0.008	32.430	-0.334	-0.334	0.000	0.000	0.000	0.000
231	A	236	GLY	0	0.069	0.047	32.044	0.316	0.316	0.000	0.000	0.000	0.000
232	A	237	GLU	-1	-0.821	-0.880	30.946	-9.233	-9.233	0.000	0.000	0.000	0.000
233	A	238	GLY	0	0.052	0.000	29.722	0.141	0.141	0.000	0.000	0.000	0.000
234	A	239	SER	0	-0.073	-0.060	24.567	-0.346	-0.346	0.000	0.000	0.000	0.000
235	A	240	GLY	0	0.030	0.018	23.536	0.399	0.399	0.000	0.000	0.000	0.000
236	A	241	ILE	0	-0.070	-0.037	20.337	-0.620	-0.620	0.000	0.000	0.000	0.000
237	A	242	LEU	0	0.052	0.009	15.550	0.330	0.330	0.000	0.000	0.000	0.000
238	A	243	ILE	0	-0.029	0.002	16.274	-0.285	-0.285	0.000	0.000	0.000	0.000
239	A	244	LEU	0	-0.033	-0.009	10.831	-0.258	-0.258	0.000	0.000	0.000	0.000
240	A	245	GLU	-1	-0.725	-0.831	12.088	-17.269	-17.269	0.000	0.000	0.000	0.000
241	A	246	GLU	-1	-0.738	-0.875	7.712	-26.403	-26.403	0.000	0.000	0.000	0.000
242	A	247	LEU	0	-0.021	-0.022	8.936	1.765	1.765	0.000	0.000	0.000	0.000
243	A	248	GLU	-1	-0.910	-0.963	9.593	-20.326	-20.326	0.000	0.000	0.000	0.000
244	A	249	SER	0	-0.011	0.002	12.085	1.668	1.668	0.000	0.000	0.000	0.000
245	A	250	ALA	0	-0.004	0.004	13.582	1.236	1.236	0.000	0.000	0.000	0.000
246	A	251	LEU	0	-0.014	-0.017	13.895	1.266	1.266	0.000	0.000	0.000	0.000
247	A	252	ALA	0	-0.042	-0.005	16.252	1.012	1.012	0.000	0.000	0.000	0.000
248	A	253	ARG	1	0.734	0.825	17.929	16.103	16.103	0.000	0.000	0.000	0.000
249	A	254	GLY	0	-0.030	-0.010	19.840	0.540	0.540	0.000	0.000	0.000	0.000
250	A	255	ALA	0	-0.055	-0.020	17.470	0.439	0.439	0.000	0.000	0.000	0.000
251	A	256	LYS	1	0.863	0.925	19.484	12.426	12.426	0.000	0.000	0.000	0.000
252	A	257	ILE	0	-0.029	-0.030	14.887	-0.732	-0.732	0.000	0.000	0.000	0.000
253	A	258	TYR	0	-0.045	-0.049	17.549	0.696	0.696	0.000	0.000	0.000	0.000
254	A	259	GLY	0	0.044	0.014	15.635	0.548	0.548	0.000	0.000	0.000	0.000
255	A	260	GLU	-1	-0.855	-0.909	8.452	-26.503	-26.503	0.000	0.000	0.000	0.000
256	A	261	MET	0	-0.016	0.010	9.627	1.035	1.035	0.000	0.000	0.000	0.000
257	A	262	VAL	0	-0.058	-0.051	7.679	-2.142	-2.142	0.000	0.000	0.000	0.000
258	A	263	GLY	0	0.016	0.022	7.926	-2.659	-2.659	0.000	0.000	0.000	0.000
259	A	264	TYR	0	-0.090	-0.060	7.644	3.175	3.175	0.000	0.000	0.000	0.000
260	A	265	ALA	0	-0.032	-0.007	8.928	-2.500	-2.500	0.000	0.000	0.000	0.000
261	A	266	MET	0	0.002	0.012	10.073	2.330	2.330	0.000	0.000	0.000	0.000
262	A	267	THR	0	-0.096	-0.057	13.554	-0.185	-0.185	0.000	0.000	0.000	0.000
263	A	268	CYS	0	-0.015	-0.010	16.497	0.527	0.527	0.000	0.000	0.000	0.000
264	A	269	ASP	-1	-0.811	-0.909	19.855	-13.220	-13.220	0.000	0.000	0.000	0.000
265	A	270	ALA	0	-0.063	-0.040	22.935	0.319	0.319	0.000	0.000	0.000	0.000
266	A	271	TYR	0	-0.019	0.002	24.646	0.458	0.458	0.000	0.000	0.000	0.000
267	A	272	HIS	0	0.054	0.030	27.806	0.158	0.158	0.000	0.000	0.000	0.000
268	A	273	ILE	0	0.002	0.012	26.902	-0.383	-0.383	0.000	0.000	0.000	0.000
269	A	274	THR	0	-0.014	-0.021	27.906	-0.261	-0.261	0.000	0.000	0.000	0.000
270	A	275	ALA	0	-0.007	0.006	29.669	-0.035	-0.035	0.000	0.000	0.000	0.000
271	A	276	PRO	0	0.047	0.024	27.219	-0.212	-0.212	0.000	0.000	0.000	0.000
272	A	277	VAL	0	-0.015	-0.009	25.694	0.458	0.458	0.000	0.000	0.000	0.000
273	A	278	PRO	0	0.038	0.004	28.501	-0.166	-0.166	0.000	0.000	0.000	0.000
274	A	279	ASP	-1	-0.880	-0.950	27.513	-11.489	-11.489	0.000	0.000	0.000	0.000
275	A	280	GLY	0	0.090	0.047	25.944	-0.228	-0.228	0.000	0.000	0.000	0.000
276	A	281	ARG	1	0.935	0.981	22.307	12.675	12.675	0.000	0.000	0.000	0.000
277	A	282	GLY	0	0.012	0.005	20.571	-0.653	-0.653	0.000	0.000	0.000	0.000
278	A	283	ALA	0	0.075	0.042	19.385	-0.990	-0.990	0.000	0.000	0.000	0.000
279	A	284	THR	0	-0.004	-0.009	19.899	-0.440	-0.440	0.000	0.000	0.000	0.000
280	A	285	ARG	1	0.896	0.942	16.847	16.303	16.303	0.000	0.000	0.000	0.000
281	A	286	ALA	0	0.026	0.026	15.332	-1.248	-1.248	0.000	0.000	0.000	0.000
282	A	287	ILE	0	0.072	0.039	15.000	-1.335	-1.335	0.000	0.000	0.000	0.000
283	A	288	ALA	0	-0.002	-0.008	16.087	-0.794	-0.794	0.000	0.000	0.000	0.000
284	A	289	TRP	0	-0.071	-0.063	10.738	-0.648	-0.648	0.000	0.000	0.000	0.000
285	A	290	ALA	0	0.049	0.045	11.321	-2.403	-2.403	0.000	0.000	0.000	0.000
286	A	291	LEU	0	0.026	0.024	11.520	-1.588	-1.588	0.000	0.000	0.000	0.000
287	A	292	LYS	1	0.907	0.948	11.351	18.898	18.898	0.000	0.000	0.000	0.000
288	A	293	ASP	-1	-0.844	-0.896	6.134	-46.115	-46.115	0.000	0.000	0.000	0.000
289	A	294	SER	0	0.013	0.004	6.869	-2.954	-2.954	0.000	0.000	0.000	0.000
290	A	295	GLY	0	-0.074	-0.027	9.215	0.789	0.789	0.000	0.000	0.000	0.000
291	A	296	LEU	0	-0.041	-0.020	10.283	1.683	1.683	0.000	0.000	0.000	0.000
292	A	297	LYS	1	0.815	0.887	13.696	14.308	14.308	0.000	0.000	0.000	0.000
293	A	298	PRO	0	0.064	0.015	17.084	-0.099	-0.099	0.000	0.000	0.000	0.000
294	A	299	GLU	-1	-0.802	-0.901	19.461	-13.662	-13.662	0.000	0.000	0.000	0.000
295	A	300	MET	0	-0.054	-0.016	16.783	0.529	0.529	0.000	0.000	0.000	0.000
296	A	301	VAL	0	-0.030	-0.005	18.458	-0.157	-0.157	0.000	0.000	0.000	0.000
297	A	302	SER	0	0.030	0.025	20.325	0.448	0.448	0.000	0.000	0.000	0.000
298	A	303	TYR	0	0.012	-0.025	21.717	0.421	0.421	0.000	0.000	0.000	0.000
299	A	304	ILE	0	-0.014	0.000	21.168	-0.861	-0.861	0.000	0.000	0.000	0.000
300	A	305	ASN	0	-0.004	0.008	21.928	0.475	0.475	0.000	0.000	0.000	0.000
301	A	306	ALA	0	0.008	-0.019	22.525	-0.560	-0.560	0.000	0.000	0.000	0.000
302	A	307	HIS	0	-0.045	-0.029	23.264	-0.029	-0.029	0.000	0.000	0.000	0.000
303	A	308	GLY	0	0.020	-0.013	24.788	0.338	0.338	0.000	0.000	0.000	0.000
304	A	309	THR	0	-0.006	0.003	27.564	0.370	0.370	0.000	0.000	0.000	0.000
305	A	310	SER	0	0.058	0.031	30.070	0.300	0.300	0.000	0.000	0.000	0.000
306	A	311	THR	0	-0.024	-0.001	31.279	0.293	0.293	0.000	0.000	0.000	0.000
307	A	312	PRO	0	0.042	0.010	33.493	-0.189	-0.189	0.000	0.000	0.000	0.000
308	A	313	ALA	0	0.038	0.015	32.241	-0.083	-0.083	0.000	0.000	0.000	0.000
309	A	314	ASN	0	-0.023	0.008	26.996	-0.554	-0.554	0.000	0.000	0.000	0.000
310	A	315	ASP	-1	-0.682	-0.833	28.962	-10.416	-10.416	0.000	0.000	0.000	0.000
311	A	316	VAL	0	0.079	0.040	30.430	-0.179	-0.179	0.000	0.000	0.000	0.000
312	A	317	THR	0	-0.038	-0.023	26.988	-0.122	-0.122	0.000	0.000	0.000	0.000
313	A	318	GLU	-1	-0.741	-0.862	24.162	-13.154	-13.154	0.000	0.000	0.000	0.000
314	A	319	THR	0	0.026	0.019	26.071	-0.353	-0.353	0.000	0.000	0.000	0.000
315	A	320	ARG	1	0.903	0.956	28.126	10.299	10.299	0.000	0.000	0.000	0.000
316	A	321	ALA	0	-0.025	-0.017	23.158	-0.174	-0.174	0.000	0.000	0.000	0.000
317	A	322	ILE	0	0.025	0.006	23.361	-0.504	-0.504	0.000	0.000	0.000	0.000
318	A	323	LYS	1	0.885	0.920	24.624	9.543	9.543	0.000	0.000	0.000	0.000
319	A	324	GLN	0	-0.086	-0.036	25.311	0.470	0.470	0.000	0.000	0.000	0.000
320	A	325	ALA	0	-0.067	-0.029	20.439	-0.235	-0.235	0.000	0.000	0.000	0.000
321	A	326	LEU	0	-0.039	-0.019	20.629	-0.491	-0.491	0.000	0.000	0.000	0.000
322	A	327	GLY	0	0.012	0.020	23.368	0.215	0.215	0.000	0.000	0.000	0.000
323	A	328	ASN	0	0.005	-0.023	26.595	0.231	0.231	0.000	0.000	0.000	0.000
324	A	329	HIS	0	0.003	0.005	23.212	0.624	0.624	0.000	0.000	0.000	0.000
325	A	330	ALA	0	0.002	0.008	26.348	-0.048	-0.048	0.000	0.000	0.000	0.000
326	A	331	TYR	0	-0.086	-0.071	27.194	-0.003	-0.003	0.000	0.000	0.000	0.000
327	A	332	ASN	0	-0.093	-0.035	27.949	0.592	0.592	0.000	0.000	0.000	0.000
328	A	333	ILE	0	-0.029	0.005	23.902	-0.191	-0.191	0.000	0.000	0.000	0.000
329	A	334	ALA	0	-0.002	0.013	26.565	0.411	0.411	0.000	0.000	0.000	0.000
330	A	335	VAL	0	-0.018	-0.020	26.123	-0.599	-0.599	0.000	0.000	0.000	0.000
331	A	336	SER	0	-0.004	-0.003	26.930	0.266	0.266	0.000	0.000	0.000	0.000
332	A	337	SER	0	0.011	-0.003	27.091	-0.521	-0.521	0.000	0.000	0.000	0.000
333	A	338	THR	0	0.111	0.051	27.160	0.311	0.311	0.000	0.000	0.000	0.000
334	A	339	LYS	1	0.772	0.887	24.755	12.609	12.609	0.000	0.000	0.000	0.000
335	A	340	SER	0	-0.056	-0.023	30.394	0.378	0.378	0.000	0.000	0.000	0.000
336	A	341	MET	0	-0.044	0.017	31.396	0.315	0.315	0.000	0.000	0.000	0.000
337	A	342	THR	0	-0.008	-0.013	29.970	0.164	0.164	0.000	0.000	0.000	0.000
338	A	343	GLY	0	0.055	0.031	32.496	0.117	0.117	0.000	0.000	0.000	0.000
339	A	344	HIS	0	-0.032	-0.061	25.588	-0.339	-0.339	0.000	0.000	0.000	0.000
340	A	345	LEU	0	-0.007	0.010	27.231	0.192	0.192	0.000	0.000	0.000	0.000
341	A	346	LEU	0	-0.003	-0.004	26.633	-0.220	-0.220	0.000	0.000	0.000	0.000
342	A	347	GLY	0	0.026	0.028	23.287	-0.514	-0.514	0.000	0.000	0.000	0.000
343	A	348	GLY	0	-0.014	-0.020	22.550	-0.672	-0.672	0.000	0.000	0.000	0.000
344	A	349	SER	0	-0.089	-0.053	24.062	-0.235	-0.235	0.000	0.000	0.000	0.000
345	A	350	GLY	0	0.104	0.043	19.934	-0.057	-0.057	0.000	0.000	0.000	0.000
346	A	351	GLY	0	-0.007	0.000	19.884	-0.603	-0.603	0.000	0.000	0.000	0.000
347	A	352	ILE	0	0.036	0.003	21.178	-0.167	-0.167	0.000	0.000	0.000	0.000
348	A	353	GLU	-1	-0.800	-0.857	22.278	-12.512	-12.512	0.000	0.000	0.000	0.000
349	A	354	ALA	0	0.003	0.029	17.687	-0.176	-0.176	0.000	0.000	0.000	0.000
350	A	355	VAL	0	-0.028	-0.017	19.589	-0.122	-0.122	0.000	0.000	0.000	0.000
351	A	356	ALA	0	0.000	0.001	21.650	0.160	0.160	0.000	0.000	0.000	0.000
352	A	357	THR	0	-0.013	-0.029	18.621	0.250	0.250	0.000	0.000	0.000	0.000
353	A	358	VAL	0	-0.023	-0.013	16.540	-0.106	-0.106	0.000	0.000	0.000	0.000
354	A	359	MET	0	0.000	0.007	19.241	0.010	0.010	0.000	0.000	0.000	0.000
355	A	360	ALA	0	0.011	0.013	22.608	0.343	0.343	0.000	0.000	0.000	0.000
356	A	361	ILE	0	-0.073	-0.033	16.664	0.180	0.180	0.000	0.000	0.000	0.000
357	A	362	ALA	0	-0.031	-0.014	20.763	0.168	0.168	0.000	0.000	0.000	0.000
358	A	363	GLU	-1	-0.904	-0.944	22.075	-10.544	-10.544	0.000	0.000	0.000	0.000
359	A	364	ASP	-1	-0.827	-0.864	24.420	-11.794	-11.794	0.000	0.000	0.000	0.000
360	A	365	LYS	1	0.914	0.941	26.034	10.147	10.147	0.000	0.000	0.000	0.000
361	A	366	VAL	0	-0.010	0.006	25.552	-0.427	-0.427	0.000	0.000	0.000	0.000
362	A	367	PRO	0	0.011	0.000	26.884	0.487	0.487	0.000	0.000	0.000	0.000
363	A	368	PRO	0	0.046	0.033	29.894	-0.210	-0.210	0.000	0.000	0.000	0.000
364	A	369	THR	0	-0.048	-0.017	31.837	-0.367	-0.367	0.000	0.000	0.000	0.000
365	A	370	ILE	0	-0.032	-0.030	33.404	0.272	0.272	0.000	0.000	0.000	0.000
366	A	371	ASN	0	-0.043	-0.055	36.669	0.072	0.072	0.000	0.000	0.000	0.000
367	A	372	LEU	0	-0.049	0.005	35.010	0.113	0.113	0.000	0.000	0.000	0.000
368	A	373	GLU	-1	-0.865	-0.916	38.608	-7.200	-7.200	0.000	0.000	0.000	0.000
369	A	374	ASN	0	-0.061	-0.040	41.582	0.258	0.258	0.000	0.000	0.000	0.000
370	A	375	PRO	0	0.081	0.051	36.991	0.020	0.020	0.000	0.000	0.000	0.000
371	A	376	ASP	-1	-0.818	-0.891	37.137	-8.144	-8.144	0.000	0.000	0.000	0.000
372	A	377	PRO	0	-0.026	-0.027	38.014	-0.136	-0.136	0.000	0.000	0.000	0.000
373	A	378	GLU	-1	-0.950	-0.979	34.826	-8.866	-8.866	0.000	0.000	0.000	0.000
374	A	379	CYS	0	-0.132	-0.044	32.526	-0.374	-0.374	0.000	0.000	0.000	0.000
375	A	380	ASP	-1	-0.750	-0.833	33.702	-9.305	-9.305	0.000	0.000	0.000	0.000
376	A	381	LEU	0	0.006	0.005	28.530	-0.058	-0.058	0.000	0.000	0.000	0.000
377	A	382	ASP	-1	-0.779	-0.850	31.657	-9.288	-9.288	0.000	0.000	0.000	0.000
378	A	383	TYR	0	-0.023	-0.045	30.025	-0.259	-0.259	0.000	0.000	0.000	0.000
379	A	384	VAL	0	-0.010	0.005	29.970	-0.006	-0.006	0.000	0.000	0.000	0.000
380	A	385	PRO	0	0.032	0.023	33.141	-0.012	-0.012	0.000	0.000	0.000	0.000
381	A	386	GLY	0	-0.015	-0.002	36.354	0.090	0.090	0.000	0.000	0.000	0.000
382	A	387	GLN	0	-0.002	-0.011	36.726	0.053	0.053	0.000	0.000	0.000	0.000
383	A	388	SER	0	-0.005	0.003	31.940	-0.149	-0.149	0.000	0.000	0.000	0.000
384	A	389	ARG	1	0.817	0.869	31.626	9.776	9.776	0.000	0.000	0.000	0.000
385	A	390	ALA	0	-0.017	0.001	30.515	-0.327	-0.327	0.000	0.000	0.000	0.000
386	A	391	LEU	0	-0.038	-0.035	26.563	0.224	0.224	0.000	0.000	0.000	0.000
387	A	392	ILE	0	0.004	0.015	23.828	-0.117	-0.117	0.000	0.000	0.000	0.000
388	A	393	VAL	0	-0.018	-0.016	20.798	-0.222	-0.222	0.000	0.000	0.000	0.000
389	A	394	ASP	-1	-0.885	-0.949	19.200	-13.728	-13.728	0.000	0.000	0.000	0.000
390	A	395	VAL	0	-0.035	-0.030	15.603	-1.214	-1.214	0.000	0.000	0.000	0.000
391	A	396	ALA	0	0.013	0.009	17.091	0.908	0.908	0.000	0.000	0.000	0.000
392	A	397	LEU	0	-0.029	-0.018	15.864	-1.318	-1.318	0.000	0.000	0.000	0.000
393	A	398	SER	0	-0.004	0.020	17.434	0.873	0.873	0.000	0.000	0.000	0.000
394	A	399	ASN	0	0.015	-0.004	17.716	-1.868	-1.868	0.000	0.000	0.000	0.000
395	A	400	SER	0	-0.010	0.002	18.922	0.394	0.394	0.000	0.000	0.000	0.000
396	A	401	PHE	0	0.001	0.007	19.381	-0.702	-0.702	0.000	0.000	0.000	0.000
397	A	402	GLY	0	0.000	0.000	21.664	0.683	0.683	0.000	0.000	0.000	0.000
398	A	403	PHE	0	-0.006	-0.023	23.543	-0.120	-0.120	0.000	0.000	0.000	0.000
399	A	404	GLY	0	0.037	0.013	24.304	-0.308	-0.308	0.000	0.000	0.000	0.000
400	A	405	GLY	0	-0.011	-0.001	23.345	-0.181	-0.181	0.000	0.000	0.000	0.000
401	A	406	HIS	0	-0.022	-0.007	18.658	-0.109	-0.109	0.000	0.000	0.000	0.000
402	A	407	ASN	0	-0.033	-0.022	18.528	0.855	0.855	0.000	0.000	0.000	0.000
403	A	408	VAL	0	0.001	-0.021	13.956	-1.220	-1.220	0.000	0.000	0.000	0.000
404	A	409	THR	0	-0.006	0.001	14.524	1.162	1.162	0.000	0.000	0.000	0.000
405	A	410	LEU	0	-0.049	-0.014	12.180	-2.172	-2.172	0.000	0.000	0.000	0.000
406	A	411	ALA	0	0.015	0.005	12.132	1.777	1.777	0.000	0.000	0.000	0.000
407	A	412	PHE	0	0.021	-0.001	12.072	-2.117	-2.117	0.000	0.000	0.000	0.000
408	A	413	LYS	1	0.976	0.993	10.099	23.869	23.869	0.000	0.000	0.000	0.000
409	A	414	LYS	1	0.872	0.931	14.670	12.776	12.776	0.000	0.000	0.000	0.000
410	A	415	TYR	0	-0.020	-0.007	12.282	-1.332	-1.332	0.000	0.000	0.000	0.000
411	A	416	GLN	0	-0.010	0.000	13.427	1.040	1.040	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LYS)