FMO DATABASE

FMODB ID: M9V6Z

Calculation Name: 4G1T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4G1T

Chain ID: A

ChEMBL ID:

UniProt ID: P09913

Base Structure: X-ray

Registration Date: 2023-09-26

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	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	442
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7656170.847239
FMO2-HF: Nuclear repulsion	7473810.304051
FMO2-HF: Total energy	-182360.543187
FMO2-MP2: Total energy	-182886.191454

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.
27.525	29.44	-0.018	-1.024	-0.873	0.001

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 : 0.990 / q_NPA : 0.990

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	SER	0	0.054	0.033	3.882	6.114	8.029	-0.018	-1.024	-0.873	0.001
4	A	9	LEU	0	0.083	0.048	7.121	-0.302	-0.302	0.000	0.000	0.000	0.000
5	A	10	GLU	-1	-0.720	-0.825	8.136	-17.852	-17.852	0.000	0.000	0.000	0.000
6	A	11	SER	0	-0.058	-0.040	7.020	0.004	0.004	0.000	0.000	0.000	0.000
7	A	12	SER	0	-0.027	-0.017	7.407	0.718	0.718	0.000	0.000	0.000	0.000
8	A	13	LEU	0	0.048	0.013	9.333	1.245	1.245	0.000	0.000	0.000	0.000
9	A	14	ARG	1	0.843	0.903	12.537	18.148	18.148	0.000	0.000	0.000	0.000
10	A	15	GLN	0	-0.052	-0.020	9.578	1.188	1.188	0.000	0.000	0.000	0.000
11	A	16	LEU	0	-0.013	0.012	12.847	0.805	0.805	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.886	0.947	16.039	13.608	13.608	0.000	0.000	0.000	0.000
13	A	18	CYS	0	-0.038	-0.012	18.862	0.317	0.317	0.000	0.000	0.000	0.000
14	A	19	HIS	0	0.066	0.036	21.657	-0.391	-0.391	0.000	0.000	0.000	0.000
15	A	20	PHE	0	0.001	-0.007	19.594	0.192	0.192	0.000	0.000	0.000	0.000
16	A	21	THR	0	-0.089	-0.058	16.879	-0.193	-0.193	0.000	0.000	0.000	0.000
17	A	22	TRP	0	-0.005	0.004	20.022	0.095	0.095	0.000	0.000	0.000	0.000
18	A	23	ASN	0	0.007	0.002	23.601	0.042	0.042	0.000	0.000	0.000	0.000
19	A	24	LEU	0	-0.083	-0.054	25.442	0.426	0.426	0.000	0.000	0.000	0.000
20	A	25	MET	0	-0.002	0.009	27.686	0.392	0.392	0.000	0.000	0.000	0.000
21	A	26	GLU	-1	-0.855	-0.910	27.996	-10.743	-10.743	0.000	0.000	0.000	0.000
22	A	27	GLY	0	-0.012	-0.009	30.278	0.311	0.311	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.825	-0.886	32.213	-8.183	-8.183	0.000	0.000	0.000	0.000
24	A	29	ASN	0	-0.057	-0.037	33.390	-0.311	-0.311	0.000	0.000	0.000	0.000
25	A	30	SER	0	-0.030	-0.034	35.413	0.028	0.028	0.000	0.000	0.000	0.000
26	A	31	LEU	0	0.026	0.017	31.123	-0.014	-0.014	0.000	0.000	0.000	0.000
27	A	32	ASP	-1	-0.853	-0.924	34.225	-8.094	-8.094	0.000	0.000	0.000	0.000
28	A	33	ASP	-1	-0.774	-0.849	37.565	-7.403	-7.403	0.000	0.000	0.000	0.000
29	A	34	PHE	0	-0.028	-0.029	31.234	0.092	0.092	0.000	0.000	0.000	0.000
30	A	35	GLU	-1	-0.805	-0.887	35.217	-8.278	-8.278	0.000	0.000	0.000	0.000
31	A	36	ASP	-1	-0.809	-0.894	36.343	-7.117	-7.117	0.000	0.000	0.000	0.000
32	A	37	LYS	1	0.701	0.835	36.987	8.331	8.331	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.016	-0.005	34.062	0.039	0.039	0.000	0.000	0.000	0.000
34	A	39	PHE	0	0.044	0.028	37.450	0.111	0.111	0.000	0.000	0.000	0.000
35	A	40	TYR	0	0.019	0.001	39.443	0.164	0.164	0.000	0.000	0.000	0.000
36	A	41	ARG	1	0.861	0.923	39.262	7.612	7.612	0.000	0.000	0.000	0.000
37	A	42	THR	0	-0.053	-0.041	36.528	-0.030	-0.030	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.799	-0.894	39.720	-6.496	-6.496	0.000	0.000	0.000	0.000
39	A	44	PHE	0	-0.035	-0.013	42.626	0.195	0.195	0.000	0.000	0.000	0.000
40	A	45	GLN	0	0.058	0.045	41.686	-0.116	-0.116	0.000	0.000	0.000	0.000
41	A	46	ASN	0	-0.036	-0.028	39.617	-0.060	-0.060	0.000	0.000	0.000	0.000
42	A	47	ARG	1	0.815	0.875	35.289	7.676	7.676	0.000	0.000	0.000	0.000
43	A	48	GLU	-1	-0.840	-0.927	39.629	-6.929	-6.929	0.000	0.000	0.000	0.000
44	A	49	PHE	0	-0.026	-0.008	39.297	0.091	0.091	0.000	0.000	0.000	0.000
45	A	50	LYS	1	0.864	0.938	34.711	7.901	7.901	0.000	0.000	0.000	0.000
46	A	51	ALA	0	0.077	0.040	31.287	-0.044	-0.044	0.000	0.000	0.000	0.000
47	A	52	THR	0	-0.049	-0.035	30.242	-0.154	-0.154	0.000	0.000	0.000	0.000
48	A	53	MET	0	0.043	0.049	31.342	-0.278	-0.278	0.000	0.000	0.000	0.000
49	A	54	CYS	0	-0.005	0.005	31.653	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	55	ASN	0	0.055	0.016	26.120	-0.425	-0.425	0.000	0.000	0.000	0.000
51	A	56	LEU	0	-0.004	0.011	28.107	-0.269	-0.269	0.000	0.000	0.000	0.000
52	A	57	LEU	0	0.035	0.013	30.290	-0.068	-0.068	0.000	0.000	0.000	0.000
53	A	58	ALA	0	-0.023	-0.007	27.026	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	59	TYR	0	-0.010	-0.008	23.831	-0.013	-0.013	0.000	0.000	0.000	0.000
55	A	60	LEU	0	0.046	0.017	27.136	-0.139	-0.139	0.000	0.000	0.000	0.000
56	A	61	LYS	1	0.901	0.942	29.752	8.577	8.577	0.000	0.000	0.000	0.000
57	A	62	HIS	0	-0.004	-0.005	22.805	-0.398	-0.398	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.032	-0.006	26.077	-0.148	-0.148	0.000	0.000	0.000	0.000
59	A	64	LYS	1	0.803	0.894	28.190	8.418	8.418	0.000	0.000	0.000	0.000
60	A	65	GLY	0	0.023	0.016	27.537	0.178	0.178	0.000	0.000	0.000	0.000
61	A	66	GLN	0	-0.035	-0.017	28.428	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	67	ASN	0	0.039	-0.011	24.035	0.130	0.130	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.832	-0.930	26.512	-10.220	-10.220	0.000	0.000	0.000	0.000
64	A	69	ALA	0	0.001	-0.001	28.218	0.130	0.130	0.000	0.000	0.000	0.000
65	A	70	ALA	0	0.033	0.018	26.420	0.209	0.209	0.000	0.000	0.000	0.000
66	A	71	LEU	0	0.031	0.017	23.110	-0.025	-0.025	0.000	0.000	0.000	0.000
67	A	72	GLU	-1	-0.809	-0.861	26.926	-8.274	-8.274	0.000	0.000	0.000	0.000
68	A	73	CYS	0	-0.126	-0.047	29.563	0.404	0.404	0.000	0.000	0.000	0.000
69	A	74	LEU	0	0.010	0.007	23.408	0.077	0.077	0.000	0.000	0.000	0.000
70	A	75	ARG	1	0.857	0.897	27.346	8.487	8.487	0.000	0.000	0.000	0.000
71	A	76	LYS	1	0.882	0.929	28.845	8.269	8.269	0.000	0.000	0.000	0.000
72	A	77	ALA	0	-0.012	-0.010	28.438	0.177	0.177	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.742	-0.866	24.931	-10.580	-10.580	0.000	0.000	0.000	0.000
74	A	79	GLU	-1	-0.831	-0.908	28.747	-8.301	-8.301	0.000	0.000	0.000	0.000
75	A	80	LEU	0	-0.005	0.014	32.228	0.164	0.164	0.000	0.000	0.000	0.000
76	A	81	ILE	0	-0.030	-0.015	28.001	0.156	0.156	0.000	0.000	0.000	0.000
77	A	82	GLN	0	-0.033	-0.028	29.112	-0.163	-0.163	0.000	0.000	0.000	0.000
78	A	83	GLN	0	-0.056	-0.030	32.322	0.311	0.311	0.000	0.000	0.000	0.000
79	A	84	GLU	-1	-0.864	-0.942	35.928	-7.450	-7.450	0.000	0.000	0.000	0.000
80	A	85	HIS	0	-0.073	-0.046	32.607	-0.056	-0.056	0.000	0.000	0.000	0.000
81	A	86	ALA	0	0.040	0.029	33.025	-0.208	-0.208	0.000	0.000	0.000	0.000
82	A	87	ASP	-1	-0.877	-0.924	32.625	-8.267	-8.267	0.000	0.000	0.000	0.000
83	A	88	GLN	0	-0.022	-0.014	30.587	-0.314	-0.314	0.000	0.000	0.000	0.000
84	A	89	ALA	0	0.027	0.016	29.102	-0.231	-0.231	0.000	0.000	0.000	0.000
85	A	90	GLU	-1	-0.787	-0.885	24.381	-11.076	-11.076	0.000	0.000	0.000	0.000
86	A	91	ILE	0	0.029	0.009	24.017	-0.293	-0.293	0.000	0.000	0.000	0.000
87	A	92	ARG	1	0.829	0.909	24.972	8.641	8.641	0.000	0.000	0.000	0.000
88	A	93	SER	0	0.005	-0.002	24.450	0.211	0.211	0.000	0.000	0.000	0.000
89	A	94	LEU	0	-0.011	0.008	19.397	-0.257	-0.257	0.000	0.000	0.000	0.000
90	A	95	VAL	0	0.012	0.005	20.714	-0.381	-0.381	0.000	0.000	0.000	0.000
91	A	96	THR	0	0.022	0.021	22.281	-0.172	-0.172	0.000	0.000	0.000	0.000
92	A	97	TRP	0	-0.037	-0.030	19.272	-0.261	-0.261	0.000	0.000	0.000	0.000
93	A	98	GLY	0	0.036	0.022	17.534	-0.474	-0.474	0.000	0.000	0.000	0.000
94	A	99	ASN	0	-0.002	-0.041	18.406	-0.673	-0.673	0.000	0.000	0.000	0.000
95	A	100	TYR	0	-0.016	-0.020	20.325	-0.025	-0.025	0.000	0.000	0.000	0.000
96	A	101	ALA	0	-0.002	0.005	14.917	-0.107	-0.107	0.000	0.000	0.000	0.000
97	A	102	TRP	0	-0.012	-0.022	15.688	-0.484	-0.484	0.000	0.000	0.000	0.000
98	A	103	VAL	0	-0.005	-0.003	17.904	-0.013	-0.013	0.000	0.000	0.000	0.000
99	A	104	TYR	0	0.016	-0.008	17.935	0.135	0.135	0.000	0.000	0.000	0.000
100	A	105	TYR	0	-0.064	-0.047	13.404	-0.212	-0.212	0.000	0.000	0.000	0.000
101	A	106	HIS	1	0.848	0.932	16.517	14.108	14.108	0.000	0.000	0.000	0.000
102	A	107	MET	0	-0.035	0.006	19.654	0.422	0.422	0.000	0.000	0.000	0.000
103	A	108	GLY	0	0.022	0.019	17.194	0.229	0.229	0.000	0.000	0.000	0.000
104	A	109	ARG	1	0.824	0.898	17.261	11.142	11.142	0.000	0.000	0.000	0.000
105	A	110	LEU	0	0.015	-0.016	11.755	-0.134	-0.134	0.000	0.000	0.000	0.000
106	A	111	SER	0	0.030	0.018	13.898	-0.469	-0.469	0.000	0.000	0.000	0.000
107	A	112	ASP	-1	-0.804	-0.879	15.940	-12.249	-12.249	0.000	0.000	0.000	0.000
108	A	113	VAL	0	-0.045	-0.022	12.502	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	114	GLN	0	-0.060	-0.036	9.935	-0.963	-0.963	0.000	0.000	0.000	0.000
110	A	115	ILE	0	0.037	0.027	13.059	-0.081	-0.081	0.000	0.000	0.000	0.000
111	A	116	TYR	0	-0.009	-0.013	16.427	0.201	0.201	0.000	0.000	0.000	0.000
112	A	117	VAL	0	-0.002	-0.007	10.273	-0.025	-0.025	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.795	-0.877	12.101	-17.974	-17.974	0.000	0.000	0.000	0.000
114	A	119	LYS	1	0.819	0.913	14.388	11.725	11.725	0.000	0.000	0.000	0.000
115	A	120	VAL	0	0.002	-0.006	15.415	0.328	0.328	0.000	0.000	0.000	0.000
116	A	121	LYS	1	0.852	0.922	9.127	20.160	20.160	0.000	0.000	0.000	0.000
117	A	122	HIS	0	-0.018	-0.011	14.723	0.623	0.623	0.000	0.000	0.000	0.000
118	A	123	VAL	0	-0.010	0.001	17.771	0.301	0.301	0.000	0.000	0.000	0.000
119	A	124	CYS	0	-0.096	-0.056	16.281	0.237	0.237	0.000	0.000	0.000	0.000
120	A	125	GLU	-1	-0.864	-0.927	16.810	-13.411	-13.411	0.000	0.000	0.000	0.000
121	A	126	LYS	1	0.806	0.906	18.398	11.580	11.580	0.000	0.000	0.000	0.000
122	A	127	PHE	0	-0.038	-0.024	21.577	0.552	0.552	0.000	0.000	0.000	0.000
123	A	128	SER	0	-0.004	0.020	19.370	-0.112	-0.112	0.000	0.000	0.000	0.000
124	A	129	SER	0	-0.035	-0.015	21.352	0.429	0.429	0.000	0.000	0.000	0.000
125	A	130	PRO	0	0.001	0.003	22.803	-0.512	-0.512	0.000	0.000	0.000	0.000
126	A	131	TYR	0	-0.016	-0.016	24.678	0.072	0.072	0.000	0.000	0.000	0.000
127	A	132	ARG	1	0.934	0.966	24.415	11.339	11.339	0.000	0.000	0.000	0.000
128	A	133	ILE	0	0.049	0.029	18.300	-0.180	-0.180	0.000	0.000	0.000	0.000
129	A	134	GLU	-1	-0.826	-0.896	17.845	-13.546	-13.546	0.000	0.000	0.000	0.000
130	A	135	SER	0	-0.001	-0.024	18.128	-0.499	-0.499	0.000	0.000	0.000	0.000
131	A	136	PRO	0	-0.007	0.007	17.173	0.665	0.665	0.000	0.000	0.000	0.000
132	A	137	GLU	-1	-0.755	-0.861	17.292	-16.820	-16.820	0.000	0.000	0.000	0.000
133	A	138	LEU	0	0.035	0.021	21.346	0.617	0.617	0.000	0.000	0.000	0.000
134	A	139	ASP	-1	-0.838	-0.911	23.204	-11.819	-11.819	0.000	0.000	0.000	0.000
135	A	140	CYS	0	-0.104	-0.033	23.714	0.712	0.712	0.000	0.000	0.000	0.000
136	A	141	GLU	-1	-0.905	-0.945	25.467	-11.131	-11.131	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.817	-0.888	27.408	-9.674	-9.674	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.035	0.012	28.421	0.462	0.462	0.000	0.000	0.000	0.000
139	A	144	TRP	0	-0.040	-0.051	27.156	0.750	0.750	0.000	0.000	0.000	0.000
140	A	145	THR	0	-0.023	-0.011	31.338	0.463	0.463	0.000	0.000	0.000	0.000
141	A	146	ARG	1	0.769	0.863	31.844	9.753	9.753	0.000	0.000	0.000	0.000
142	A	147	LEU	0	-0.002	-0.001	33.085	0.345	0.345	0.000	0.000	0.000	0.000
143	A	148	LYS	1	0.883	0.951	35.436	8.528	8.528	0.000	0.000	0.000	0.000
144	A	149	CYS	0	-0.060	-0.031	37.267	0.241	0.241	0.000	0.000	0.000	0.000
145	A	150	GLY	0	0.005	0.020	38.754	0.223	0.223	0.000	0.000	0.000	0.000
146	A	151	GLY	0	0.060	0.013	40.561	-0.007	-0.007	0.000	0.000	0.000	0.000
147	A	152	ASN	0	0.038	0.003	40.857	-0.040	-0.040	0.000	0.000	0.000	0.000
148	A	153	GLN	0	0.007	0.023	36.581	-0.368	-0.368	0.000	0.000	0.000	0.000
149	A	154	ASN	0	0.043	0.005	36.217	-0.290	-0.290	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.726	-0.839	35.341	-8.100	-8.100	0.000	0.000	0.000	0.000
151	A	156	ARG	1	0.787	0.883	33.564	8.048	8.048	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.012	0.007	31.804	-0.322	-0.322	0.000	0.000	0.000	0.000
153	A	158	LYS	1	0.824	0.902	30.506	9.210	9.210	0.000	0.000	0.000	0.000
154	A	159	VAL	0	0.033	0.024	29.059	-0.331	-0.331	0.000	0.000	0.000	0.000
155	A	160	CYS	0	-0.095	-0.048	27.210	-0.358	-0.358	0.000	0.000	0.000	0.000
156	A	161	PHE	0	0.061	0.023	25.736	-0.471	-0.471	0.000	0.000	0.000	0.000
157	A	162	GLU	-1	-0.785	-0.877	25.030	-10.556	-10.556	0.000	0.000	0.000	0.000
158	A	163	LYS	1	0.876	0.936	23.231	10.923	10.923	0.000	0.000	0.000	0.000
159	A	164	ALA	0	-0.026	-0.019	21.263	-0.784	-0.784	0.000	0.000	0.000	0.000
160	A	165	LEU	0	-0.062	-0.035	20.111	-0.849	-0.849	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.920	-0.967	20.495	-13.181	-13.181	0.000	0.000	0.000	0.000
162	A	167	LYS	1	0.841	0.923	16.783	14.559	14.559	0.000	0.000	0.000	0.000
163	A	168	LYS	1	0.831	0.900	13.723	18.247	18.247	0.000	0.000	0.000	0.000
164	A	169	PRO	0	0.071	0.043	16.727	0.782	0.782	0.000	0.000	0.000	0.000
165	A	170	LYS	1	0.926	0.945	18.706	12.480	12.480	0.000	0.000	0.000	0.000
166	A	171	ASN	0	0.043	0.046	19.470	0.517	0.517	0.000	0.000	0.000	0.000
167	A	172	PRO	0	0.061	0.030	20.947	0.604	0.604	0.000	0.000	0.000	0.000
168	A	173	GLU	-1	-0.772	-0.852	23.482	-12.009	-12.009	0.000	0.000	0.000	0.000
169	A	174	PHE	0	0.037	-0.004	19.275	0.372	0.372	0.000	0.000	0.000	0.000
170	A	175	THR	0	-0.027	-0.021	24.216	0.395	0.395	0.000	0.000	0.000	0.000
171	A	176	SER	0	-0.032	-0.024	26.546	0.558	0.558	0.000	0.000	0.000	0.000
172	A	177	GLY	0	0.017	0.004	28.290	0.420	0.420	0.000	0.000	0.000	0.000
173	A	178	LEU	0	-0.003	0.001	27.685	0.377	0.377	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.010	0.018	29.999	0.376	0.376	0.000	0.000	0.000	0.000
175	A	180	ILE	0	-0.005	-0.006	32.434	0.383	0.383	0.000	0.000	0.000	0.000
176	A	181	ALA	0	-0.027	-0.021	32.801	0.316	0.316	0.000	0.000	0.000	0.000
177	A	182	SER	0	-0.017	-0.030	32.839	0.247	0.247	0.000	0.000	0.000	0.000
178	A	183	TYR	0	-0.028	-0.014	35.512	0.182	0.182	0.000	0.000	0.000	0.000
179	A	184	ARG	1	0.881	0.929	37.861	8.478	8.478	0.000	0.000	0.000	0.000
180	A	185	LEU	0	-0.034	-0.012	36.576	0.162	0.162	0.000	0.000	0.000	0.000
181	A	186	ASP	-1	-0.945	-0.963	39.706	-7.405	-7.405	0.000	0.000	0.000	0.000
182	A	187	ASN	0	0.005	0.004	41.434	0.181	0.181	0.000	0.000	0.000	0.000
183	A	188	TRP	0	-0.077	-0.040	42.581	0.150	0.150	0.000	0.000	0.000	0.000
184	A	189	PRO	0	0.009	0.017	42.919	-0.129	-0.129	0.000	0.000	0.000	0.000
185	A	190	PRO	0	-0.032	0.002	40.671	0.109	0.109	0.000	0.000	0.000	0.000
186	A	191	SER	0	0.028	0.009	43.514	0.183	0.183	0.000	0.000	0.000	0.000
187	A	192	GLN	0	-0.004	-0.013	41.208	0.034	0.034	0.000	0.000	0.000	0.000
188	A	193	ASN	0	0.025	0.004	45.733	0.109	0.109	0.000	0.000	0.000	0.000
189	A	194	ALA	0	-0.025	-0.037	45.590	0.028	0.028	0.000	0.000	0.000	0.000
190	A	195	ILE	0	0.026	0.020	46.828	-0.022	-0.022	0.000	0.000	0.000	0.000
191	A	196	ASP	-1	-0.856	-0.919	48.639	-6.130	-6.130	0.000	0.000	0.000	0.000
192	A	197	PRO	0	0.011	-0.005	43.774	0.005	0.005	0.000	0.000	0.000	0.000
193	A	198	LEU	0	-0.027	0.001	45.899	-0.034	-0.034	0.000	0.000	0.000	0.000
194	A	199	ARG	1	0.863	0.887	47.763	5.691	5.691	0.000	0.000	0.000	0.000
195	A	200	GLN	0	-0.073	-0.021	45.348	0.020	0.020	0.000	0.000	0.000	0.000
196	A	201	ALA	0	0.026	0.008	44.412	0.024	0.024	0.000	0.000	0.000	0.000
197	A	202	ILE	0	-0.002	-0.007	45.877	0.010	0.010	0.000	0.000	0.000	0.000
198	A	203	ARG	1	0.886	0.928	49.184	6.120	6.120	0.000	0.000	0.000	0.000
199	A	204	LEU	0	-0.041	-0.009	43.113	0.026	0.026	0.000	0.000	0.000	0.000
200	A	205	ASN	0	-0.084	-0.052	43.673	-0.162	-0.162	0.000	0.000	0.000	0.000
201	A	206	PRO	0	0.026	0.021	47.070	0.028	0.028	0.000	0.000	0.000	0.000
202	A	207	ASP	-1	-0.816	-0.885	46.861	-6.309	-6.309	0.000	0.000	0.000	0.000
203	A	208	ASN	0	-0.001	-0.005	44.433	0.119	0.119	0.000	0.000	0.000	0.000
204	A	209	GLN	0	0.093	0.058	48.189	0.057	0.057	0.000	0.000	0.000	0.000
205	A	210	TYR	0	0.012	0.016	44.332	0.065	0.065	0.000	0.000	0.000	0.000
206	A	211	LEU	0	0.010	-0.014	44.136	0.015	0.015	0.000	0.000	0.000	0.000
207	A	212	LYS	1	0.875	0.920	48.207	5.838	5.838	0.000	0.000	0.000	0.000
208	A	213	VAL	0	0.053	0.028	51.264	0.080	0.080	0.000	0.000	0.000	0.000
209	A	214	LEU	0	-0.073	-0.031	45.577	0.025	0.025	0.000	0.000	0.000	0.000
210	A	215	LEU	0	-0.007	-0.002	50.054	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	216	ALA	0	0.068	0.052	52.169	0.054	0.054	0.000	0.000	0.000	0.000
212	A	217	LEU	0	-0.089	-0.044	51.181	0.061	0.061	0.000	0.000	0.000	0.000
213	A	218	LYS	1	0.805	0.910	48.877	6.349	6.349	0.000	0.000	0.000	0.000
214	A	219	LEU	0	0.032	0.012	52.927	-0.005	-0.005	0.000	0.000	0.000	0.000
215	A	220	HIS	0	0.025	0.005	56.474	0.099	0.099	0.000	0.000	0.000	0.000
216	A	221	LYS	1	0.854	0.924	50.886	6.137	6.137	0.000	0.000	0.000	0.000
217	A	222	MET	0	-0.057	-0.038	52.555	-0.045	-0.045	0.000	0.000	0.000	0.000
218	A	223	ARG	1	0.772	0.884	57.468	4.968	4.968	0.000	0.000	0.000	0.000
219	A	224	GLU	-1	-0.888	-0.947	61.085	-4.940	-4.940	0.000	0.000	0.000	0.000
220	A	225	GLU	-1	-0.906	-0.943	62.982	-4.736	-4.736	0.000	0.000	0.000	0.000
221	A	226	GLY	0	-0.063	-0.047	63.016	-0.080	-0.080	0.000	0.000	0.000	0.000
222	A	227	GLU	-1	-0.799	-0.864	64.084	-4.769	-4.769	0.000	0.000	0.000	0.000
223	A	228	GLU	-1	-0.984	-1.001	66.891	-4.370	-4.370	0.000	0.000	0.000	0.000
224	A	229	GLU	-1	-0.805	-0.883	60.342	-5.185	-5.185	0.000	0.000	0.000	0.000
225	A	230	GLY	0	0.000	-0.001	63.708	0.065	0.065	0.000	0.000	0.000	0.000
226	A	231	GLU	-1	-0.877	-0.891	57.350	-5.440	-5.440	0.000	0.000	0.000	0.000
227	A	232	GLY	0	0.017	-0.021	57.969	-0.048	-0.048	0.000	0.000	0.000	0.000
228	A	233	GLU	-1	-0.803	-0.901	58.708	-5.083	-5.083	0.000	0.000	0.000	0.000
229	A	234	LYS	1	0.939	0.971	60.661	4.811	4.811	0.000	0.000	0.000	0.000
230	A	235	LEU	0	-0.032	-0.008	54.793	-0.052	-0.052	0.000	0.000	0.000	0.000
231	A	236	VAL	0	-0.025	-0.017	55.656	-0.109	-0.109	0.000	0.000	0.000	0.000
232	A	237	GLU	-1	-0.847	-0.909	57.315	-4.978	-4.978	0.000	0.000	0.000	0.000
233	A	238	GLU	-1	-0.840	-0.927	55.914	-5.385	-5.385	0.000	0.000	0.000	0.000
234	A	239	ALA	0	-0.035	-0.025	53.535	-0.041	-0.041	0.000	0.000	0.000	0.000
235	A	240	LEU	0	-0.047	-0.044	54.817	-0.060	-0.060	0.000	0.000	0.000	0.000
236	A	241	GLU	-1	-0.854	-0.899	57.180	-5.037	-5.037	0.000	0.000	0.000	0.000
237	A	242	LYS	1	0.799	0.895	54.494	5.168	5.168	0.000	0.000	0.000	0.000
238	A	243	ALA	0	-0.014	-0.008	51.449	-0.069	-0.069	0.000	0.000	0.000	0.000
239	A	244	PRO	0	0.003	0.011	53.166	-0.083	-0.083	0.000	0.000	0.000	0.000
240	A	245	GLY	0	0.009	-0.002	53.259	0.011	0.011	0.000	0.000	0.000	0.000
241	A	246	VAL	0	-0.013	0.004	47.511	-0.097	-0.097	0.000	0.000	0.000	0.000
242	A	247	THR	0	0.058	0.012	46.963	0.011	0.011	0.000	0.000	0.000	0.000
243	A	248	ASP	-1	-0.765	-0.861	44.747	-6.693	-6.693	0.000	0.000	0.000	0.000
244	A	249	VAL	0	0.007	0.020	47.932	0.000	0.000	0.000	0.000	0.000	0.000
245	A	250	LEU	0	0.015	0.029	51.034	0.071	0.071	0.000	0.000	0.000	0.000
246	A	251	ARG	1	0.793	0.880	45.263	6.653	6.653	0.000	0.000	0.000	0.000
247	A	252	SER	0	-0.093	-0.062	49.733	0.022	0.022	0.000	0.000	0.000	0.000
248	A	253	ALA	0	0.074	0.032	51.735	0.053	0.053	0.000	0.000	0.000	0.000
249	A	254	ALA	0	0.022	0.018	55.036	0.095	0.095	0.000	0.000	0.000	0.000
250	A	255	LYS	1	0.821	0.904	49.805	6.160	6.160	0.000	0.000	0.000	0.000
251	A	256	PHE	0	0.035	0.009	55.097	0.013	0.013	0.000	0.000	0.000	0.000
252	A	257	TYR	0	0.010	-0.041	56.927	0.034	0.034	0.000	0.000	0.000	0.000
253	A	258	ARG	1	0.919	0.959	54.231	5.625	5.625	0.000	0.000	0.000	0.000
254	A	259	ARG	1	0.868	0.933	52.025	5.813	5.813	0.000	0.000	0.000	0.000
255	A	260	LYS	1	0.862	0.939	59.773	4.960	4.960	0.000	0.000	0.000	0.000
256	A	261	ASP	-1	-0.853	-0.908	62.909	-4.731	-4.731	0.000	0.000	0.000	0.000
257	A	262	GLU	-1	-0.791	-0.882	63.532	-4.735	-4.735	0.000	0.000	0.000	0.000
258	A	263	PRO	0	-0.016	-0.023	62.641	-0.068	-0.068	0.000	0.000	0.000	0.000
259	A	264	ASP	-1	-0.828	-0.896	62.656	-4.687	-4.687	0.000	0.000	0.000	0.000
260	A	265	LYS	1	0.876	0.939	61.859	4.803	4.803	0.000	0.000	0.000	0.000
261	A	266	ALA	0	0.006	0.000	58.529	-0.074	-0.074	0.000	0.000	0.000	0.000
262	A	267	ILE	0	-0.030	-0.019	58.592	-0.075	-0.075	0.000	0.000	0.000	0.000
263	A	268	GLU	-1	-0.790	-0.896	59.966	-4.926	-4.926	0.000	0.000	0.000	0.000
264	A	269	LEU	0	0.013	0.014	56.790	-0.053	-0.053	0.000	0.000	0.000	0.000
265	A	270	LEU	0	-0.004	-0.020	53.488	-0.111	-0.111	0.000	0.000	0.000	0.000
266	A	271	LYS	1	0.815	0.913	55.518	4.811	4.811	0.000	0.000	0.000	0.000
267	A	272	LYS	1	0.867	0.946	56.744	5.006	5.006	0.000	0.000	0.000	0.000
268	A	273	ALA	0	0.019	0.006	51.787	-0.064	-0.064	0.000	0.000	0.000	0.000
269	A	274	LEU	0	-0.074	-0.038	52.144	-0.085	-0.085	0.000	0.000	0.000	0.000
270	A	275	GLU	-1	-0.870	-0.958	53.574	-5.197	-5.197	0.000	0.000	0.000	0.000
271	A	276	TYR	0	-0.026	0.004	50.096	-0.018	-0.018	0.000	0.000	0.000	0.000
272	A	277	ILE	0	-0.047	-0.013	46.717	-0.091	-0.091	0.000	0.000	0.000	0.000
273	A	278	PRO	0	0.039	0.019	49.752	-0.027	-0.027	0.000	0.000	0.000	0.000
274	A	279	ASN	0	0.011	0.000	47.892	0.155	0.155	0.000	0.000	0.000	0.000
275	A	280	ASN	0	-0.012	-0.013	45.517	0.026	0.026	0.000	0.000	0.000	0.000
276	A	281	ALA	0	0.039	0.027	46.831	0.123	0.123	0.000	0.000	0.000	0.000
277	A	282	TYR	0	0.019	0.012	42.777	0.042	0.042	0.000	0.000	0.000	0.000
278	A	283	LEU	0	0.002	-0.005	48.497	0.110	0.110	0.000	0.000	0.000	0.000
279	A	284	HIS	0	0.012	0.014	51.304	0.217	0.217	0.000	0.000	0.000	0.000
280	A	285	CYS	0	0.025	0.008	50.940	0.112	0.112	0.000	0.000	0.000	0.000
281	A	286	GLN	0	-0.046	-0.021	51.200	0.091	0.091	0.000	0.000	0.000	0.000
282	A	287	ILE	0	0.041	0.035	53.994	0.107	0.107	0.000	0.000	0.000	0.000
283	A	288	GLY	0	0.028	0.015	56.511	0.119	0.119	0.000	0.000	0.000	0.000
284	A	289	CYS	0	-0.071	-0.043	55.493	0.086	0.086	0.000	0.000	0.000	0.000
285	A	290	CYS	0	-0.085	-0.031	57.463	0.051	0.051	0.000	0.000	0.000	0.000
286	A	291	TYR	0	0.043	0.011	60.224	0.128	0.128	0.000	0.000	0.000	0.000
287	A	292	ARG	1	0.927	0.971	60.135	5.267	5.267	0.000	0.000	0.000	0.000
288	A	293	ALA	0	-0.010	-0.001	61.573	0.061	0.061	0.000	0.000	0.000	0.000
289	A	294	LYS	1	0.887	0.923	63.475	4.641	4.641	0.000	0.000	0.000	0.000
290	A	295	VAL	0	-0.020	-0.004	65.979	0.089	0.089	0.000	0.000	0.000	0.000
291	A	296	PHE	0	0.001	-0.014	62.955	0.053	0.053	0.000	0.000	0.000	0.000
292	A	297	GLN	0	-0.057	-0.033	67.340	0.099	0.099	0.000	0.000	0.000	0.000
293	A	298	VAL	0	0.010	-0.004	69.332	0.077	0.077	0.000	0.000	0.000	0.000
294	A	299	MET	0	-0.056	-0.024	70.590	0.055	0.055	0.000	0.000	0.000	0.000
295	A	300	ASN	0	-0.017	-0.007	69.270	0.084	0.084	0.000	0.000	0.000	0.000
296	A	301	LEU	0	-0.005	0.006	72.569	0.060	0.060	0.000	0.000	0.000	0.000
297	A	302	ARG	1	0.806	0.911	75.355	4.194	4.194	0.000	0.000	0.000	0.000
298	A	303	GLU	-1	-0.802	-0.888	77.220	-4.078	-4.078	0.000	0.000	0.000	0.000
299	A	304	ASN	0	0.000	-0.012	79.856	0.035	0.035	0.000	0.000	0.000	0.000
300	A	305	GLY	0	0.018	0.024	83.675	0.023	0.023	0.000	0.000	0.000	0.000
301	A	306	MET	0	-0.025	-0.008	79.793	0.010	0.010	0.000	0.000	0.000	0.000
302	A	307	TYR	0	0.064	0.021	75.347	-0.052	-0.052	0.000	0.000	0.000	0.000
303	A	308	GLY	0	0.065	0.038	76.781	0.013	0.013	0.000	0.000	0.000	0.000
304	A	309	LYS	1	0.900	0.935	74.019	4.199	4.199	0.000	0.000	0.000	0.000
305	A	310	ARG	1	0.988	1.005	74.411	4.081	4.081	0.000	0.000	0.000	0.000
306	A	311	LYS	1	0.852	0.898	72.835	4.060	4.060	0.000	0.000	0.000	0.000
307	A	312	LEU	0	0.016	0.008	70.781	-0.070	-0.070	0.000	0.000	0.000	0.000
308	A	313	LEU	0	0.046	0.023	69.655	-0.074	-0.074	0.000	0.000	0.000	0.000
309	A	314	GLU	-1	-0.882	-0.912	68.297	-4.650	-4.650	0.000	0.000	0.000	0.000
310	A	315	LEU	0	0.019	0.000	66.692	-0.084	-0.084	0.000	0.000	0.000	0.000
311	A	316	ILE	0	0.010	0.000	65.145	-0.102	-0.102	0.000	0.000	0.000	0.000
312	A	317	GLY	0	0.035	0.028	64.405	-0.082	-0.082	0.000	0.000	0.000	0.000
313	A	318	HIS	1	0.801	0.885	62.729	4.691	4.691	0.000	0.000	0.000	0.000
314	A	319	ALA	0	-0.004	-0.005	60.825	-0.100	-0.100	0.000	0.000	0.000	0.000
315	A	320	VAL	0	0.020	0.003	59.611	-0.116	-0.116	0.000	0.000	0.000	0.000
316	A	321	ALA	0	0.002	0.006	59.229	-0.094	-0.094	0.000	0.000	0.000	0.000
317	A	322	HIS	0	-0.071	-0.039	56.353	0.018	0.018	0.000	0.000	0.000	0.000
318	A	323	LEU	0	0.001	-0.011	55.184	-0.107	-0.107	0.000	0.000	0.000	0.000
319	A	324	LYS	1	0.860	0.931	54.619	5.257	5.257	0.000	0.000	0.000	0.000
320	A	325	LYS	1	0.935	0.973	52.679	5.371	5.371	0.000	0.000	0.000	0.000
321	A	326	ALA	0	-0.024	0.001	50.301	-0.119	-0.119	0.000	0.000	0.000	0.000
322	A	327	ASP	-1	-0.805	-0.911	49.814	-5.950	-5.950	0.000	0.000	0.000	0.000
323	A	328	GLU	-1	-0.894	-0.948	50.669	-5.638	-5.638	0.000	0.000	0.000	0.000
324	A	329	ALA	0	-0.045	0.005	46.970	-0.072	-0.072	0.000	0.000	0.000	0.000
325	A	330	ASN	0	0.021	-0.022	42.401	-0.067	-0.067	0.000	0.000	0.000	0.000
326	A	331	ASP	-1	-0.726	-0.849	46.485	-6.132	-6.132	0.000	0.000	0.000	0.000
327	A	332	ASN	0	-0.043	-0.032	42.830	0.138	0.138	0.000	0.000	0.000	0.000
328	A	333	LEU	0	-0.071	-0.033	41.110	0.016	0.016	0.000	0.000	0.000	0.000
329	A	334	PHE	0	-0.050	-0.032	45.210	0.091	0.091	0.000	0.000	0.000	0.000
330	A	335	ARG	1	0.791	0.884	45.051	6.976	6.976	0.000	0.000	0.000	0.000
331	A	336	VAL	0	0.017	0.011	50.765	0.084	0.084	0.000	0.000	0.000	0.000
332	A	337	CYS	0	-0.041	-0.005	54.242	0.105	0.105	0.000	0.000	0.000	0.000
333	A	338	SER	0	0.012	-0.039	56.463	0.145	0.145	0.000	0.000	0.000	0.000
334	A	339	ILE	0	-0.108	-0.039	56.239	0.126	0.126	0.000	0.000	0.000	0.000
335	A	340	LEU	0	0.044	0.032	56.620	0.128	0.128	0.000	0.000	0.000	0.000
336	A	341	ALA	0	0.034	0.022	60.155	0.103	0.103	0.000	0.000	0.000	0.000
337	A	342	SER	0	-0.095	-0.058	62.206	0.095	0.095	0.000	0.000	0.000	0.000
338	A	343	LEU	0	-0.022	-0.021	61.118	0.078	0.078	0.000	0.000	0.000	0.000
339	A	344	HIS	0	0.031	0.010	61.545	0.139	0.139	0.000	0.000	0.000	0.000
340	A	345	ALA	0	-0.026	-0.008	66.072	0.075	0.075	0.000	0.000	0.000	0.000
341	A	346	LEU	0	-0.014	-0.007	67.133	0.076	0.076	0.000	0.000	0.000	0.000
342	A	347	ALA	0	-0.057	-0.038	68.592	0.073	0.073	0.000	0.000	0.000	0.000
343	A	348	ASP	-1	-0.817	-0.884	70.442	-4.231	-4.231	0.000	0.000	0.000	0.000
344	A	349	GLN	0	-0.023	-0.002	67.848	0.089	0.089	0.000	0.000	0.000	0.000
345	A	350	TYR	0	-0.071	-0.081	67.788	-0.092	-0.092	0.000	0.000	0.000	0.000
346	A	351	GLU	-1	-0.901	-0.942	67.716	-4.576	-4.576	0.000	0.000	0.000	0.000
347	A	352	GLU	-1	-0.822	-0.909	63.590	-4.807	-4.807	0.000	0.000	0.000	0.000
348	A	353	ALA	0	-0.027	-0.014	63.011	-0.103	-0.103	0.000	0.000	0.000	0.000
349	A	354	GLU	-1	-0.748	-0.840	63.346	-4.924	-4.924	0.000	0.000	0.000	0.000
350	A	355	TYR	0	0.018	0.024	56.747	-0.101	-0.101	0.000	0.000	0.000	0.000
351	A	356	TYR	0	-0.005	-0.018	56.414	-0.065	-0.065	0.000	0.000	0.000	0.000
352	A	357	PHE	0	-0.013	-0.026	58.444	-0.087	-0.087	0.000	0.000	0.000	0.000
353	A	358	GLN	0	-0.065	-0.044	59.009	-0.120	-0.120	0.000	0.000	0.000	0.000
354	A	359	LYS	1	0.825	0.891	52.597	5.832	5.832	0.000	0.000	0.000	0.000
355	A	360	GLU	-1	-0.763	-0.846	54.300	-5.961	-5.961	0.000	0.000	0.000	0.000
356	A	361	PHE	0	-0.059	-0.050	54.324	-0.086	-0.086	0.000	0.000	0.000	0.000
357	A	362	SER	0	-0.072	-0.024	53.237	-0.061	-0.061	0.000	0.000	0.000	0.000
358	A	363	LYS	1	0.813	0.910	49.760	5.991	5.991	0.000	0.000	0.000	0.000
359	A	364	GLU	-1	-0.837	-0.892	44.684	-7.087	-7.087	0.000	0.000	0.000	0.000
360	A	365	LEU	0	-0.007	-0.017	48.789	0.080	0.080	0.000	0.000	0.000	0.000
361	A	366	THR	0	0.033	0.019	48.322	0.015	0.015	0.000	0.000	0.000	0.000
362	A	367	PRO	0	0.038	0.007	50.287	0.133	0.133	0.000	0.000	0.000	0.000
363	A	368	VAL	0	0.043	0.020	53.353	0.123	0.123	0.000	0.000	0.000	0.000
364	A	369	ALA	0	0.027	0.018	53.166	0.127	0.127	0.000	0.000	0.000	0.000
365	A	370	LYS	1	0.928	0.970	54.530	5.762	5.762	0.000	0.000	0.000	0.000
366	A	371	GLN	0	-0.013	0.008	56.312	0.087	0.087	0.000	0.000	0.000	0.000
367	A	372	LEU	0	0.013	0.009	58.196	0.124	0.124	0.000	0.000	0.000	0.000
368	A	373	LEU	0	0.012	0.019	56.981	0.116	0.116	0.000	0.000	0.000	0.000
369	A	374	HIS	0	0.018	-0.002	59.542	0.005	0.005	0.000	0.000	0.000	0.000
370	A	375	LEU	0	0.009	0.003	62.282	0.117	0.117	0.000	0.000	0.000	0.000
371	A	376	ARG	1	0.908	0.940	62.604	4.924	4.924	0.000	0.000	0.000	0.000
372	A	377	TYR	0	-0.022	-0.027	63.059	0.086	0.086	0.000	0.000	0.000	0.000
373	A	378	GLY	0	0.047	0.017	65.064	0.078	0.078	0.000	0.000	0.000	0.000
374	A	379	ASN	0	-0.037	-0.045	67.581	0.159	0.159	0.000	0.000	0.000	0.000
375	A	380	PHE	0	-0.027	0.000	67.279	0.065	0.065	0.000	0.000	0.000	0.000
376	A	381	GLN	0	-0.006	-0.038	66.966	0.135	0.135	0.000	0.000	0.000	0.000
377	A	382	LEU	0	-0.034	-0.011	70.835	0.054	0.054	0.000	0.000	0.000	0.000
378	A	383	TYR	0	-0.025	-0.003	72.477	0.036	0.036	0.000	0.000	0.000	0.000
379	A	384	GLN	0	-0.043	-0.002	70.486	-0.028	-0.028	0.000	0.000	0.000	0.000
380	A	385	MET	0	-0.003	0.023	70.037	0.061	0.061	0.000	0.000	0.000	0.000
381	A	386	LYS	1	0.978	0.982	73.848	4.156	4.156	0.000	0.000	0.000	0.000
382	A	387	CYS	0	-0.033	-0.018	72.816	0.040	0.040	0.000	0.000	0.000	0.000
383	A	388	GLU	-1	-0.758	-0.886	73.019	-4.226	-4.226	0.000	0.000	0.000	0.000
384	A	389	ASP	-1	-0.807	-0.901	73.090	-4.317	-4.317	0.000	0.000	0.000	0.000
385	A	390	LYS	1	0.856	0.934	68.383	4.600	4.600	0.000	0.000	0.000	0.000
386	A	391	ALA	0	-0.017	-0.007	68.539	-0.089	-0.089	0.000	0.000	0.000	0.000
387	A	392	ILE	0	0.009	0.007	68.787	-0.069	-0.069	0.000	0.000	0.000	0.000
388	A	393	HIS	0	0.034	0.024	66.358	-0.101	-0.101	0.000	0.000	0.000	0.000
389	A	394	HIS	0	0.003	0.018	62.687	-0.129	-0.129	0.000	0.000	0.000	0.000
390	A	395	PHE	0	-0.001	-0.021	64.209	-0.066	-0.066	0.000	0.000	0.000	0.000
391	A	396	ILE	0	0.051	0.024	65.298	-0.038	-0.038	0.000	0.000	0.000	0.000
392	A	397	GLU	-1	-0.807	-0.889	60.110	-5.283	-5.283	0.000	0.000	0.000	0.000
393	A	398	GLY	0	-0.005	-0.018	60.815	-0.103	-0.103	0.000	0.000	0.000	0.000
394	A	399	VAL	0	-0.028	-0.026	61.354	-0.060	-0.060	0.000	0.000	0.000	0.000
395	A	400	LYS	1	0.847	0.919	60.586	5.122	5.122	0.000	0.000	0.000	0.000
396	A	401	ILE	0	-0.014	0.013	55.867	-0.086	-0.086	0.000	0.000	0.000	0.000
397	A	402	ASN	0	0.005	0.013	55.623	0.156	0.156	0.000	0.000	0.000	0.000
398	A	403	GLN	0	-0.019	-0.019	52.913	-0.186	-0.186	0.000	0.000	0.000	0.000
399	A	404	LYS	1	0.956	0.993	57.080	5.210	5.210	0.000	0.000	0.000	0.000
400	A	405	SER	0	0.056	0.009	58.570	-0.033	-0.033	0.000	0.000	0.000	0.000
401	A	406	ARG	1	0.888	0.935	60.636	4.841	4.841	0.000	0.000	0.000	0.000
402	A	407	GLU	-1	-0.832	-0.935	61.066	-5.101	-5.101	0.000	0.000	0.000	0.000
403	A	408	LYS	1	0.870	0.941	60.417	5.355	5.355	0.000	0.000	0.000	0.000
404	A	409	GLU	-1	-0.787	-0.914	63.632	-4.922	-4.922	0.000	0.000	0.000	0.000
405	A	410	LYS	1	0.806	0.906	66.387	4.580	4.580	0.000	0.000	0.000	0.000
406	A	411	MET	0	-0.034	0.011	62.150	0.071	0.071	0.000	0.000	0.000	0.000
407	A	412	LYS	1	0.919	0.961	65.974	4.909	4.909	0.000	0.000	0.000	0.000
408	A	413	ASP	-1	-0.828	-0.875	69.348	-4.290	-4.290	0.000	0.000	0.000	0.000
409	A	414	LYS	1	0.850	0.926	70.317	4.555	4.555	0.000	0.000	0.000	0.000
410	A	415	LEU	0	0.048	0.031	68.514	0.064	0.064	0.000	0.000	0.000	0.000
411	A	416	GLN	0	0.053	0.034	72.731	0.103	0.103	0.000	0.000	0.000	0.000
412	A	417	LYS	1	0.838	0.894	74.983	4.313	4.313	0.000	0.000	0.000	0.000
413	A	418	ILE	0	0.008	0.008	73.643	0.053	0.053	0.000	0.000	0.000	0.000
414	A	419	ALA	0	0.044	0.022	75.806	0.049	0.049	0.000	0.000	0.000	0.000
415	A	420	LYS	1	0.882	0.936	77.744	4.155	4.155	0.000	0.000	0.000	0.000
416	A	421	MET	0	-0.037	0.002	79.612	0.086	0.086	0.000	0.000	0.000	0.000
417	A	422	ARG	1	0.780	0.858	76.899	4.231	4.231	0.000	0.000	0.000	0.000
418	A	423	LEU	0	0.043	0.011	80.278	0.039	0.039	0.000	0.000	0.000	0.000
419	A	424	SER	0	-0.112	-0.046	83.579	0.050	0.050	0.000	0.000	0.000	0.000
420	A	425	LYS	1	0.844	0.933	83.549	3.890	3.890	0.000	0.000	0.000	0.000
421	A	426	ASN	0	0.010	-0.006	85.591	0.076	0.076	0.000	0.000	0.000	0.000
422	A	427	GLY	0	0.015	-0.005	85.446	-0.032	-0.032	0.000	0.000	0.000	0.000
423	A	428	ALA	0	-0.021	-0.009	80.687	-0.023	-0.023	0.000	0.000	0.000	0.000
424	A	429	ASP	-1	-0.772	-0.867	81.432	-3.931	-3.931	0.000	0.000	0.000	0.000
425	A	430	SER	0	-0.028	-0.031	79.733	-0.063	-0.063	0.000	0.000	0.000	0.000
426	A	431	GLU	-1	-0.871	-0.924	75.347	-4.267	-4.267	0.000	0.000	0.000	0.000
427	A	432	ALA	0	-0.016	-0.011	75.273	-0.065	-0.065	0.000	0.000	0.000	0.000
428	A	433	LEU	0	0.021	0.006	76.595	-0.024	-0.024	0.000	0.000	0.000	0.000
429	A	434	HIS	0	0.017	0.010	72.806	-0.064	-0.064	0.000	0.000	0.000	0.000
430	A	435	VAL	0	-0.002	0.002	71.488	-0.060	-0.060	0.000	0.000	0.000	0.000
431	A	436	LEU	0	-0.016	-0.013	72.463	-0.039	-0.039	0.000	0.000	0.000	0.000
432	A	437	ALA	0	0.020	0.017	73.860	-0.013	-0.013	0.000	0.000	0.000	0.000
433	A	438	PHE	0	0.027	0.013	64.696	-0.046	-0.046	0.000	0.000	0.000	0.000
434	A	439	LEU	0	-0.046	-0.035	69.354	-0.058	-0.058	0.000	0.000	0.000	0.000
435	A	440	GLN	0	0.008	0.004	70.851	-0.022	-0.022	0.000	0.000	0.000	0.000
436	A	441	GLU	-1	-0.912	-0.943	66.883	-4.794	-4.794	0.000	0.000	0.000	0.000
437	A	442	LEU	0	-0.087	-0.059	64.643	-0.073	-0.073	0.000	0.000	0.000	0.000
438	A	443	ASN	0	-0.115	-0.060	67.639	-0.072	-0.072	0.000	0.000	0.000	0.000
439	A	444	GLU	-1	-0.865	-0.928	70.213	-4.400	-4.400	0.000	0.000	0.000	0.000
440	A	445	LYS	1	0.956	0.986	61.246	5.144	5.144	0.000	0.000	0.000	0.000
441	A	446	MET	0	-0.100	-0.048	62.834	-0.091	-0.091	0.000	0.000	0.000	0.000
442	A	448	GLN	0	-0.011	0.010	65.866	-0.021	-0.021	0.000	0.000	0.000	0.000

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