FMO DATABASE

FMODB ID: 493VN

Calculation Name: 3MQ9-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3MQ9

Chain ID: D

ChEMBL ID:

UniProt ID: Q10589

Base Structure: X-ray

Registration Date: 2023-06-21

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	454
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7344126.907736
FMO2-HF: Nuclear repulsion	7170519.151858
FMO2-HF: Total energy	-173607.755879
FMO2-MP2: Total energy	-174120.076232

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(D:4:GLU)

Summations of interaction energy for fragment #1(D:4:GLU)

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.
4.948	5.075	24.045	-12.672	-11.497	0.113

Interaction energy analysis for fragmet #1(D:4:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.841 / q_NPA : -0.924

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	D	6	LYS	1	0.756	0.864	1.846	-139.815	-142.852	23.227	-11.004	-9.185	0.116
4	D	7	LEU	0	0.001	0.012	4.694	4.981	5.076	-0.001	-0.012	-0.082	0.000
5	D	8	VAL	0	0.012	0.014	6.659	-2.689	-2.689	0.000	0.000	0.000	0.000
6	D	9	ILE	0	0.007	0.003	9.154	-0.995	-0.995	0.000	0.000	0.000	0.000
7	D	10	TRP	0	-0.058	-0.045	12.588	-1.227	-1.227	0.000	0.000	0.000	0.000
8	D	11	ILE	0	0.034	0.005	15.618	-0.572	-0.572	0.000	0.000	0.000	0.000
9	D	12	ASN	0	-0.001	-0.011	19.259	0.275	0.275	0.000	0.000	0.000	0.000
10	D	13	GLY	0	0.063	0.026	22.597	-0.072	-0.072	0.000	0.000	0.000	0.000
11	D	14	ASP	-1	-0.826	-0.900	24.460	11.128	11.128	0.000	0.000	0.000	0.000
12	D	15	LYS	1	0.893	0.948	23.632	-11.344	-11.344	0.000	0.000	0.000	0.000
13	D	16	GLY	0	0.037	0.034	24.797	0.105	0.105	0.000	0.000	0.000	0.000
14	D	17	TYR	0	-0.005	-0.019	20.144	0.386	0.386	0.000	0.000	0.000	0.000
15	D	18	ASN	0	-0.040	-0.043	20.277	1.200	1.200	0.000	0.000	0.000	0.000
16	D	19	GLY	0	0.043	0.020	21.901	0.279	0.279	0.000	0.000	0.000	0.000
17	D	20	LEU	0	-0.002	-0.001	17.178	0.250	0.250	0.000	0.000	0.000	0.000
18	D	21	ALA	0	0.023	0.011	17.388	0.948	0.948	0.000	0.000	0.000	0.000
19	D	22	GLU	-1	-0.858	-0.906	18.202	15.027	15.027	0.000	0.000	0.000	0.000
20	D	23	VAL	0	0.004	0.011	17.855	0.178	0.178	0.000	0.000	0.000	0.000
21	D	24	GLY	0	0.007	-0.004	15.133	0.528	0.528	0.000	0.000	0.000	0.000
22	D	25	LYS	1	0.818	0.886	15.250	-14.288	-14.288	0.000	0.000	0.000	0.000
23	D	26	LYS	1	0.747	0.854	17.500	-14.422	-14.422	0.000	0.000	0.000	0.000
24	D	27	PHE	0	0.076	0.035	10.240	-0.164	-0.164	0.000	0.000	0.000	0.000
25	D	28	GLU	-1	-0.788	-0.861	12.887	24.000	24.000	0.000	0.000	0.000	0.000
26	D	29	LYS	1	0.884	0.936	14.190	-13.865	-13.865	0.000	0.000	0.000	0.000
27	D	30	ASP	-1	-0.784	-0.846	17.066	14.620	14.620	0.000	0.000	0.000	0.000
28	D	31	THR	0	-0.017	-0.014	12.238	0.483	0.483	0.000	0.000	0.000	0.000
29	D	32	GLY	0	-0.041	-0.009	12.536	0.706	0.706	0.000	0.000	0.000	0.000
30	D	33	ILE	0	-0.048	-0.020	6.798	2.673	2.673	0.000	0.000	0.000	0.000
31	D	34	LYS	1	0.822	0.888	8.857	-26.508	-26.508	0.000	0.000	0.000	0.000
32	D	35	VAL	0	0.004	0.017	8.855	2.809	2.809	0.000	0.000	0.000	0.000
33	D	36	THR	0	-0.063	-0.026	10.623	-1.484	-1.484	0.000	0.000	0.000	0.000
34	D	37	VAL	0	-0.005	-0.003	12.178	0.567	0.567	0.000	0.000	0.000	0.000
35	D	38	GLU	-1	-0.896	-0.939	12.496	22.999	22.999	0.000	0.000	0.000	0.000
36	D	39	HIS	0	0.016	0.000	16.534	-0.486	-0.486	0.000	0.000	0.000	0.000
37	D	40	PRO	0	-0.016	0.005	16.784	-0.828	-0.828	0.000	0.000	0.000	0.000
38	D	41	ASP	-1	-0.797	-0.916	20.038	11.875	11.875	0.000	0.000	0.000	0.000
39	D	42	LYS	1	0.757	0.865	22.241	-11.360	-11.360	0.000	0.000	0.000	0.000
40	D	43	LEU	0	0.059	0.037	18.218	0.247	0.247	0.000	0.000	0.000	0.000
41	D	44	GLU	-1	-0.788	-0.876	19.056	13.037	13.037	0.000	0.000	0.000	0.000
42	D	45	GLU	-1	-0.843	-0.903	21.398	11.355	11.355	0.000	0.000	0.000	0.000
43	D	46	LYS	1	0.855	0.915	17.835	-14.393	-14.393	0.000	0.000	0.000	0.000
44	D	47	PHE	0	0.028	0.021	13.104	0.431	0.431	0.000	0.000	0.000	0.000
45	D	48	PRO	0	-0.001	-0.011	15.788	0.700	0.700	0.000	0.000	0.000	0.000
46	D	49	GLN	0	-0.055	-0.029	17.413	0.015	0.015	0.000	0.000	0.000	0.000
47	D	50	VAL	0	-0.004	0.005	12.909	0.133	0.133	0.000	0.000	0.000	0.000
48	D	51	ALA	0	0.029	0.022	12.189	1.161	1.161	0.000	0.000	0.000	0.000
49	D	52	ALA	0	-0.055	-0.024	13.062	0.465	0.465	0.000	0.000	0.000	0.000
50	D	53	THR	0	-0.098	-0.084	13.072	-0.943	-0.943	0.000	0.000	0.000	0.000
51	D	54	GLY	0	-0.028	-0.002	9.739	0.847	0.847	0.000	0.000	0.000	0.000
52	D	55	ASP	-1	-0.898	-0.902	8.076	30.152	30.152	0.000	0.000	0.000	0.000
53	D	56	GLY	0	-0.017	-0.025	9.771	-1.790	-1.790	0.000	0.000	0.000	0.000
54	D	57	PRO	0	-0.050	-0.010	8.606	2.729	2.729	0.000	0.000	0.000	0.000
55	D	58	ASP	-1	-0.733	-0.842	6.083	38.993	38.993	0.000	0.000	0.000	0.000
56	D	59	ILE	0	-0.030	-0.014	8.948	-1.831	-1.831	0.000	0.000	0.000	0.000
57	D	60	ILE	0	-0.017	-0.001	12.687	0.258	0.258	0.000	0.000	0.000	0.000
58	D	61	PHE	0	0.028	0.000	15.819	-0.676	-0.676	0.000	0.000	0.000	0.000
59	D	62	TRP	0	-0.018	-0.022	19.360	-0.005	-0.005	0.000	0.000	0.000	0.000
60	D	63	ALA	0	0.033	0.032	22.429	-0.072	-0.072	0.000	0.000	0.000	0.000
61	D	64	HIS	0	0.016	-0.001	24.520	0.478	0.478	0.000	0.000	0.000	0.000
62	D	65	ASP	-1	-0.878	-0.944	25.592	10.902	10.902	0.000	0.000	0.000	0.000
63	D	66	ARG	1	0.843	0.899	22.946	-11.906	-11.906	0.000	0.000	0.000	0.000
64	D	67	PHE	0	-0.001	-0.004	19.624	0.296	0.296	0.000	0.000	0.000	0.000
65	D	68	GLY	0	0.042	0.036	22.482	0.224	0.224	0.000	0.000	0.000	0.000
66	D	69	GLY	0	-0.006	-0.001	24.794	-0.030	-0.030	0.000	0.000	0.000	0.000
67	D	70	TYR	0	-0.023	-0.036	18.991	0.157	0.157	0.000	0.000	0.000	0.000
68	D	71	ALA	0	0.022	0.020	20.268	0.379	0.379	0.000	0.000	0.000	0.000
69	D	72	GLN	0	-0.035	0.001	21.648	-0.176	-0.176	0.000	0.000	0.000	0.000
70	D	73	SER	0	-0.079	-0.049	20.808	-0.323	-0.323	0.000	0.000	0.000	0.000
71	D	74	GLY	0	-0.018	-0.003	19.497	0.374	0.374	0.000	0.000	0.000	0.000
72	D	75	LEU	0	-0.009	-0.005	16.011	0.667	0.667	0.000	0.000	0.000	0.000
73	D	76	LEU	0	-0.049	-0.014	15.008	1.034	1.034	0.000	0.000	0.000	0.000
74	D	77	ALA	0	-0.007	-0.011	13.724	-0.494	-0.494	0.000	0.000	0.000	0.000
75	D	78	GLU	-1	-0.830	-0.900	15.857	12.025	12.025	0.000	0.000	0.000	0.000
76	D	79	ILE	0	-0.050	-0.007	16.571	0.491	0.491	0.000	0.000	0.000	0.000
77	D	80	THR	0	0.003	-0.012	17.243	-0.544	-0.544	0.000	0.000	0.000	0.000
78	D	81	PRO	0	0.015	0.044	19.481	0.138	0.138	0.000	0.000	0.000	0.000
79	D	82	ASP	-1	-0.818	-0.906	21.282	11.292	11.292	0.000	0.000	0.000	0.000
80	D	83	LYS	1	0.828	0.872	24.065	-9.196	-9.196	0.000	0.000	0.000	0.000
81	D	84	ALA	0	-0.002	0.004	27.097	-0.254	-0.254	0.000	0.000	0.000	0.000
82	D	85	PHE	0	0.004	0.004	21.901	-0.080	-0.080	0.000	0.000	0.000	0.000
83	D	86	GLN	0	-0.069	-0.047	24.761	-0.421	-0.421	0.000	0.000	0.000	0.000
84	D	87	ASP	-1	-0.797	-0.872	26.813	8.986	8.986	0.000	0.000	0.000	0.000
85	D	88	LYS	1	0.901	0.981	22.824	-12.469	-12.469	0.000	0.000	0.000	0.000
86	D	89	LEU	0	0.025	0.018	24.923	-0.079	-0.079	0.000	0.000	0.000	0.000
87	D	90	TYR	0	-0.058	-0.048	29.000	-0.367	-0.367	0.000	0.000	0.000	0.000
88	D	91	PRO	0	-0.015	-0.002	30.989	0.203	0.203	0.000	0.000	0.000	0.000
89	D	92	PHE	0	0.031	0.003	31.257	0.224	0.224	0.000	0.000	0.000	0.000
90	D	93	THR	0	-0.003	-0.011	28.548	0.226	0.226	0.000	0.000	0.000	0.000
91	D	94	TRP	0	0.019	-0.017	22.819	0.515	0.515	0.000	0.000	0.000	0.000
92	D	95	ASP	-1	-0.795	-0.862	27.817	9.349	9.349	0.000	0.000	0.000	0.000
93	D	96	ALA	0	0.007	0.014	28.460	0.000	0.000	0.000	0.000	0.000	0.000
94	D	97	VAL	0	-0.039	-0.007	23.671	0.197	0.197	0.000	0.000	0.000	0.000
95	D	98	ARG	1	0.821	0.903	24.491	-9.353	-9.353	0.000	0.000	0.000	0.000
96	D	99	TYR	0	0.020	-0.017	24.945	-0.376	-0.376	0.000	0.000	0.000	0.000
97	D	100	ASN	0	-0.032	-0.017	26.281	-0.004	-0.004	0.000	0.000	0.000	0.000
98	D	101	GLY	0	0.005	0.002	28.533	-0.001	-0.001	0.000	0.000	0.000	0.000
99	D	102	LYS	1	0.818	0.898	22.926	-11.946	-11.946	0.000	0.000	0.000	0.000
100	D	103	LEU	0	0.039	0.028	22.737	-0.061	-0.061	0.000	0.000	0.000	0.000
101	D	104	ILE	0	-0.019	-0.015	19.965	0.495	0.495	0.000	0.000	0.000	0.000
102	D	105	ALA	0	-0.003	-0.011	19.130	0.703	0.703	0.000	0.000	0.000	0.000
103	D	106	TYR	0	-0.019	-0.035	16.483	-0.446	-0.446	0.000	0.000	0.000	0.000
104	D	107	PRO	0	0.008	0.009	21.094	0.232	0.232	0.000	0.000	0.000	0.000
105	D	108	ILE	0	-0.020	-0.012	20.440	0.201	0.201	0.000	0.000	0.000	0.000
106	D	109	ALA	0	-0.016	-0.004	24.576	-0.293	-0.293	0.000	0.000	0.000	0.000
107	D	110	VAL	0	-0.054	-0.027	27.945	0.104	0.104	0.000	0.000	0.000	0.000
108	D	111	GLU	-1	-0.880	-0.945	31.046	9.427	9.427	0.000	0.000	0.000	0.000
109	D	112	ALA	0	0.020	-0.003	33.226	-0.005	-0.005	0.000	0.000	0.000	0.000
110	D	113	LEU	0	-0.029	0.008	36.699	-0.063	-0.063	0.000	0.000	0.000	0.000
111	D	114	SER	0	0.013	0.005	39.974	-0.044	-0.044	0.000	0.000	0.000	0.000
112	D	115	LEU	0	0.003	0.000	42.667	-0.040	-0.040	0.000	0.000	0.000	0.000
113	D	116	ILE	0	-0.023	-0.004	42.638	0.034	0.034	0.000	0.000	0.000	0.000
114	D	117	TYR	0	0.003	-0.004	47.013	-0.137	-0.137	0.000	0.000	0.000	0.000
115	D	118	ASN	0	0.053	0.017	50.383	0.066	0.066	0.000	0.000	0.000	0.000
116	D	119	LYS	1	0.853	0.906	49.730	-6.404	-6.404	0.000	0.000	0.000	0.000
117	D	120	ASP	-1	-0.838	-0.914	54.635	5.659	5.659	0.000	0.000	0.000	0.000
118	D	121	LEU	0	-0.105	-0.047	56.258	-0.120	-0.120	0.000	0.000	0.000	0.000
119	D	122	LEU	0	-0.030	-0.020	54.547	-0.091	-0.091	0.000	0.000	0.000	0.000
120	D	123	PRO	0	0.004	0.018	55.390	0.114	0.114	0.000	0.000	0.000	0.000
121	D	124	ASN	0	-0.061	-0.036	55.522	0.015	0.015	0.000	0.000	0.000	0.000
122	D	125	PRO	0	0.016	0.021	51.422	-0.073	-0.073	0.000	0.000	0.000	0.000
123	D	126	PRO	0	0.002	0.010	53.476	-0.040	-0.040	0.000	0.000	0.000	0.000
124	D	127	LYS	1	0.942	0.954	52.943	-5.533	-5.533	0.000	0.000	0.000	0.000
125	D	128	THR	0	-0.095	-0.033	53.396	0.035	0.035	0.000	0.000	0.000	0.000
126	D	129	TRP	0	0.066	0.000	48.362	-0.044	-0.044	0.000	0.000	0.000	0.000
127	D	130	GLU	-1	-0.796	-0.914	54.629	5.553	5.553	0.000	0.000	0.000	0.000
128	D	131	GLU	-1	-0.815	-0.880	57.156	5.419	5.419	0.000	0.000	0.000	0.000
129	D	132	ILE	0	0.017	0.016	53.396	-0.067	-0.067	0.000	0.000	0.000	0.000
130	D	133	PRO	0	0.002	0.002	57.876	-0.042	-0.042	0.000	0.000	0.000	0.000
131	D	134	ALA	0	-0.030	-0.020	60.583	-0.090	-0.090	0.000	0.000	0.000	0.000
132	D	135	LEU	0	0.053	0.022	57.443	-0.058	-0.058	0.000	0.000	0.000	0.000
133	D	136	ASP	-1	-0.732	-0.841	59.152	5.307	5.307	0.000	0.000	0.000	0.000
134	D	137	LYS	1	0.891	0.956	60.870	-4.960	-4.960	0.000	0.000	0.000	0.000
135	D	138	GLU	-1	-0.879	-0.922	63.733	4.920	4.920	0.000	0.000	0.000	0.000
136	D	139	LEU	0	0.007	-0.002	58.497	-0.033	-0.033	0.000	0.000	0.000	0.000
137	D	140	LYS	1	0.790	0.890	59.260	-5.317	-5.317	0.000	0.000	0.000	0.000
138	D	141	ALA	0	-0.051	-0.019	63.892	-0.044	-0.044	0.000	0.000	0.000	0.000
139	D	142	LYS	1	0.817	0.904	62.911	-5.074	-5.074	0.000	0.000	0.000	0.000
140	D	143	GLY	0	-0.008	0.008	63.958	0.043	0.043	0.000	0.000	0.000	0.000
141	D	144	LYS	1	0.834	0.917	58.456	-5.343	-5.343	0.000	0.000	0.000	0.000
142	D	145	SER	0	0.047	0.015	56.122	-0.046	-0.046	0.000	0.000	0.000	0.000
143	D	146	ALA	0	0.002	-0.009	56.822	0.048	0.048	0.000	0.000	0.000	0.000
144	D	147	LEU	0	-0.039	-0.018	49.971	0.076	0.076	0.000	0.000	0.000	0.000
145	D	148	MET	0	-0.015	0.011	51.511	-0.102	-0.102	0.000	0.000	0.000	0.000
146	D	149	PHE	0	0.044	0.016	46.047	0.086	0.086	0.000	0.000	0.000	0.000
147	D	150	ASN	0	0.024	0.007	42.117	-0.214	-0.214	0.000	0.000	0.000	0.000
148	D	151	LEU	0	0.009	-0.006	45.712	0.063	0.063	0.000	0.000	0.000	0.000
149	D	152	GLN	0	-0.028	-0.017	45.535	-0.029	-0.029	0.000	0.000	0.000	0.000
150	D	153	GLU	-1	-0.815	-0.892	39.887	7.805	7.805	0.000	0.000	0.000	0.000
151	D	154	PRO	0	-0.028	-0.013	41.245	-0.012	-0.012	0.000	0.000	0.000	0.000
152	D	155	TYR	0	-0.031	-0.015	35.576	-0.073	-0.073	0.000	0.000	0.000	0.000
153	D	156	PHE	0	0.047	0.008	39.373	0.027	0.027	0.000	0.000	0.000	0.000
154	D	157	THR	0	-0.006	0.011	42.756	-0.102	-0.102	0.000	0.000	0.000	0.000
155	D	158	TRP	0	-0.014	-0.022	41.241	-0.251	-0.251	0.000	0.000	0.000	0.000
156	D	159	PRO	0	0.025	0.014	42.492	-0.078	-0.078	0.000	0.000	0.000	0.000
157	D	160	LEU	0	0.003	0.020	44.777	-0.079	-0.079	0.000	0.000	0.000	0.000
158	D	161	ILE	0	-0.060	-0.025	46.341	-0.099	-0.099	0.000	0.000	0.000	0.000
159	D	162	ALA	0	0.050	0.015	44.386	-0.105	-0.105	0.000	0.000	0.000	0.000
160	D	163	ALA	0	0.015	0.023	46.408	0.015	0.015	0.000	0.000	0.000	0.000
161	D	164	ASP	-1	-0.846	-0.915	48.058	5.838	5.838	0.000	0.000	0.000	0.000
162	D	165	GLY	0	0.021	0.018	47.298	-0.079	-0.079	0.000	0.000	0.000	0.000
163	D	166	GLY	0	-0.041	0.000	46.459	-0.011	-0.011	0.000	0.000	0.000	0.000
164	D	167	TYR	0	-0.036	-0.043	41.363	0.009	0.009	0.000	0.000	0.000	0.000
165	D	168	ALA	0	-0.033	-0.018	38.537	-0.112	-0.112	0.000	0.000	0.000	0.000
166	D	169	PHE	0	-0.004	-0.026	37.239	-0.078	-0.078	0.000	0.000	0.000	0.000
167	D	170	LYS	1	0.807	0.888	38.882	-6.873	-6.873	0.000	0.000	0.000	0.000
168	D	171	TYR	0	-0.041	-0.045	32.032	0.148	0.148	0.000	0.000	0.000	0.000
169	D	172	GLU	-1	-0.968	-0.980	35.184	8.170	8.170	0.000	0.000	0.000	0.000
170	D	173	ASN	0	-0.063	-0.037	33.879	0.064	0.064	0.000	0.000	0.000	0.000
171	D	174	GLY	0	0.085	0.032	30.713	0.159	0.159	0.000	0.000	0.000	0.000
172	D	175	LYS	1	0.792	0.926	30.029	-9.314	-9.314	0.000	0.000	0.000	0.000
173	D	176	TYR	0	0.058	0.025	31.602	-0.098	-0.098	0.000	0.000	0.000	0.000
174	D	177	ASP	-1	-0.774	-0.876	35.268	7.675	7.675	0.000	0.000	0.000	0.000
175	D	178	ILE	0	-0.070	-0.050	35.237	0.039	0.039	0.000	0.000	0.000	0.000
176	D	179	LYS	1	0.861	0.919	38.338	-7.071	-7.071	0.000	0.000	0.000	0.000
177	D	180	ASP	-1	-0.792	-0.842	42.020	6.762	6.762	0.000	0.000	0.000	0.000
178	D	181	VAL	0	0.026	-0.002	41.339	0.179	0.179	0.000	0.000	0.000	0.000
179	D	182	GLY	0	-0.026	0.004	43.635	-0.180	-0.180	0.000	0.000	0.000	0.000
180	D	183	VAL	0	-0.007	-0.018	43.564	-0.073	-0.073	0.000	0.000	0.000	0.000
181	D	184	ASP	-1	-0.833	-0.920	46.275	6.009	6.009	0.000	0.000	0.000	0.000
182	D	185	ASN	0	-0.023	-0.007	47.807	-0.194	-0.194	0.000	0.000	0.000	0.000
183	D	186	ALA	0	0.008	-0.016	50.780	-0.028	-0.028	0.000	0.000	0.000	0.000
184	D	187	GLY	0	0.032	0.030	50.749	-0.080	-0.080	0.000	0.000	0.000	0.000
185	D	188	ALA	0	0.039	0.016	47.973	-0.027	-0.027	0.000	0.000	0.000	0.000
186	D	189	LYS	1	0.809	0.915	49.774	-5.807	-5.807	0.000	0.000	0.000	0.000
187	D	190	ALA	0	-0.024	0.004	53.272	-0.086	-0.086	0.000	0.000	0.000	0.000
188	D	191	GLY	0	0.052	0.026	51.111	-0.070	-0.070	0.000	0.000	0.000	0.000
189	D	192	LEU	0	-0.001	-0.011	50.031	-0.014	-0.014	0.000	0.000	0.000	0.000
190	D	193	THR	0	-0.029	-0.027	52.158	-0.075	-0.075	0.000	0.000	0.000	0.000
191	D	194	PHE	0	0.014	0.014	54.511	-0.077	-0.077	0.000	0.000	0.000	0.000
192	D	195	LEU	0	0.008	0.003	49.546	-0.034	-0.034	0.000	0.000	0.000	0.000
193	D	196	VAL	0	-0.002	-0.009	53.654	-0.046	-0.046	0.000	0.000	0.000	0.000
194	D	197	ASP	-1	-0.849	-0.941	55.896	5.165	5.165	0.000	0.000	0.000	0.000
195	D	198	LEU	0	-0.024	-0.007	54.303	-0.106	-0.106	0.000	0.000	0.000	0.000
196	D	199	ILE	0	-0.006	0.009	53.347	-0.048	-0.048	0.000	0.000	0.000	0.000
197	D	200	LYS	1	0.892	0.960	57.788	-5.344	-5.344	0.000	0.000	0.000	0.000
198	D	201	ASN	0	-0.116	-0.068	61.088	-0.170	-0.170	0.000	0.000	0.000	0.000
199	D	202	LYS	1	0.929	0.971	60.541	-4.913	-4.913	0.000	0.000	0.000	0.000
200	D	203	HIS	0	-0.060	-0.051	58.262	-0.061	-0.061	0.000	0.000	0.000	0.000
201	D	204	MET	0	-0.015	0.006	50.781	0.055	0.055	0.000	0.000	0.000	0.000
202	D	205	ASN	0	-0.030	-0.027	54.777	-0.182	-0.182	0.000	0.000	0.000	0.000
203	D	206	ALA	0	0.010	0.004	53.575	0.118	0.118	0.000	0.000	0.000	0.000
204	D	207	ASP	-1	-0.833	-0.900	51.484	5.895	5.895	0.000	0.000	0.000	0.000
205	D	208	THR	0	-0.029	-0.017	49.689	0.021	0.021	0.000	0.000	0.000	0.000
206	D	209	ASP	-1	-0.774	-0.894	45.474	7.003	7.003	0.000	0.000	0.000	0.000
207	D	210	TYR	0	-0.062	-0.036	40.414	-0.031	-0.031	0.000	0.000	0.000	0.000
208	D	211	SER	0	0.007	-0.001	44.662	0.020	0.020	0.000	0.000	0.000	0.000
209	D	212	ILE	0	-0.049	-0.028	45.776	-0.077	-0.077	0.000	0.000	0.000	0.000
210	D	213	ALA	0	-0.019	0.000	46.825	-0.093	-0.093	0.000	0.000	0.000	0.000
211	D	214	GLU	-1	-0.799	-0.874	42.157	7.513	7.513	0.000	0.000	0.000	0.000
212	D	215	ALA	0	-0.007	0.001	46.487	-0.059	-0.059	0.000	0.000	0.000	0.000
213	D	216	ALA	0	0.009	0.000	49.122	-0.100	-0.100	0.000	0.000	0.000	0.000
214	D	217	PHE	0	-0.021	-0.013	47.719	-0.121	-0.121	0.000	0.000	0.000	0.000
215	D	218	ASN	0	0.004	-0.003	44.519	-0.129	-0.129	0.000	0.000	0.000	0.000
216	D	219	LYS	1	0.820	0.900	49.030	-6.003	-6.003	0.000	0.000	0.000	0.000
217	D	220	GLY	0	0.026	0.034	52.592	-0.120	-0.120	0.000	0.000	0.000	0.000
218	D	221	GLU	-1	-0.837	-0.908	54.539	5.721	5.721	0.000	0.000	0.000	0.000
219	D	222	THR	0	-0.041	-0.027	52.063	-0.075	-0.075	0.000	0.000	0.000	0.000
220	D	223	ALA	0	0.014	0.006	54.193	0.053	0.053	0.000	0.000	0.000	0.000
221	D	224	MET	0	-0.023	-0.013	50.927	0.079	0.079	0.000	0.000	0.000	0.000
222	D	225	THR	0	0.010	-0.018	46.001	0.021	0.021	0.000	0.000	0.000	0.000
223	D	226	ILE	0	0.002	-0.001	43.694	-0.004	-0.004	0.000	0.000	0.000	0.000
224	D	227	ASN	0	0.027	-0.011	40.637	0.184	0.184	0.000	0.000	0.000	0.000
225	D	228	GLY	0	0.063	0.031	37.614	-0.058	-0.058	0.000	0.000	0.000	0.000
226	D	229	PRO	0	0.013	-0.001	34.552	-0.122	-0.122	0.000	0.000	0.000	0.000
227	D	230	TRP	0	-0.027	-0.009	34.315	-0.020	-0.020	0.000	0.000	0.000	0.000
228	D	231	ALA	0	0.008	0.016	35.816	-0.032	-0.032	0.000	0.000	0.000	0.000
229	D	232	TRP	0	0.018	0.009	37.394	-0.152	-0.152	0.000	0.000	0.000	0.000
230	D	233	SER	0	0.065	0.042	37.889	-0.124	-0.124	0.000	0.000	0.000	0.000
231	D	234	ASN	0	-0.052	-0.027	39.866	-0.019	-0.019	0.000	0.000	0.000	0.000
232	D	235	ILE	0	-0.019	0.001	42.472	-0.209	-0.209	0.000	0.000	0.000	0.000
233	D	236	ASP	-1	-0.814	-0.879	41.125	7.408	7.408	0.000	0.000	0.000	0.000
234	D	237	THR	0	-0.083	-0.061	42.362	-0.154	-0.154	0.000	0.000	0.000	0.000
235	D	238	SER	0	-0.042	-0.032	45.023	-0.087	-0.087	0.000	0.000	0.000	0.000
236	D	239	LYS	1	0.829	0.902	46.275	-6.990	-6.990	0.000	0.000	0.000	0.000
237	D	240	VAL	0	0.041	0.045	49.708	-0.133	-0.133	0.000	0.000	0.000	0.000
238	D	241	ASN	0	0.003	0.007	49.642	0.272	0.272	0.000	0.000	0.000	0.000
239	D	242	TYR	0	-0.064	-0.066	43.148	-0.067	-0.067	0.000	0.000	0.000	0.000
240	D	243	GLY	0	-0.018	0.002	47.279	0.019	0.019	0.000	0.000	0.000	0.000
241	D	244	VAL	0	0.009	-0.001	42.119	-0.021	-0.021	0.000	0.000	0.000	0.000
242	D	245	THR	0	-0.031	-0.018	45.507	-0.018	-0.018	0.000	0.000	0.000	0.000
243	D	246	VAL	0	0.028	0.015	45.171	0.116	0.116	0.000	0.000	0.000	0.000
244	D	247	LEU	0	-0.033	-0.023	42.866	-0.143	-0.143	0.000	0.000	0.000	0.000
245	D	248	PRO	0	-0.017	0.007	46.881	-0.036	-0.036	0.000	0.000	0.000	0.000
246	D	249	THR	0	-0.037	-0.024	49.484	0.066	0.066	0.000	0.000	0.000	0.000
247	D	250	PHE	0	-0.014	-0.015	51.530	-0.071	-0.071	0.000	0.000	0.000	0.000
248	D	251	LYS	1	0.833	0.898	52.955	-5.562	-5.562	0.000	0.000	0.000	0.000
249	D	252	GLY	0	-0.025	-0.004	54.374	-0.009	-0.009	0.000	0.000	0.000	0.000
250	D	253	GLN	0	0.010	0.009	49.228	0.186	0.186	0.000	0.000	0.000	0.000
251	D	254	PRO	0	0.007	0.007	46.187	-0.054	-0.054	0.000	0.000	0.000	0.000
252	D	255	SER	0	0.029	-0.012	45.852	-0.002	-0.002	0.000	0.000	0.000	0.000
253	D	256	LYS	1	0.822	0.913	42.439	-6.671	-6.671	0.000	0.000	0.000	0.000
254	D	257	PRO	0	-0.006	0.013	39.815	0.024	0.024	0.000	0.000	0.000	0.000
255	D	258	PHE	0	0.015	0.000	36.291	0.094	0.094	0.000	0.000	0.000	0.000
256	D	259	VAL	0	-0.019	0.001	33.032	0.030	0.030	0.000	0.000	0.000	0.000
257	D	260	GLY	0	0.003	0.002	30.888	0.113	0.113	0.000	0.000	0.000	0.000
258	D	261	VAL	0	-0.012	-0.013	26.723	-0.115	-0.115	0.000	0.000	0.000	0.000
259	D	262	LEU	0	-0.002	0.025	23.234	0.372	0.372	0.000	0.000	0.000	0.000
260	D	263	SER	0	0.009	-0.020	22.499	-0.164	-0.164	0.000	0.000	0.000	0.000
261	D	264	ALA	0	0.010	0.000	17.591	0.292	0.292	0.000	0.000	0.000	0.000
262	D	265	GLY	0	0.028	0.019	17.244	-0.234	-0.234	0.000	0.000	0.000	0.000
263	D	266	ILE	0	0.011	0.002	11.408	0.811	0.811	0.000	0.000	0.000	0.000
264	D	267	ASN	0	0.016	0.002	10.082	-1.977	-1.977	0.000	0.000	0.000	0.000
265	D	268	ALA	0	0.002	0.001	10.980	1.261	1.261	0.000	0.000	0.000	0.000
266	D	269	ALA	0	0.005	-0.002	9.983	0.114	0.114	0.000	0.000	0.000	0.000
267	D	270	SER	0	-0.042	-0.025	6.611	2.221	2.221	0.000	0.000	0.000	0.000
268	D	271	PRO	0	0.020	0.006	2.487	-3.961	-2.982	0.484	-0.371	-1.091	0.000
269	D	272	ASN	0	-0.023	-0.018	3.018	-4.039	-1.958	0.336	-1.285	-1.132	-0.003
270	D	273	LYS	1	0.845	0.905	5.322	-26.968	-26.959	-0.001	0.000	-0.007	0.000
271	D	274	GLU	-1	-0.896	-0.955	9.032	18.743	18.743	0.000	0.000	0.000	0.000
272	D	275	LEU	0	0.012	0.009	5.661	-1.049	-1.049	0.000	0.000	0.000	0.000
273	D	276	ALA	0	0.019	0.010	9.261	-1.060	-1.060	0.000	0.000	0.000	0.000
274	D	277	LYS	1	0.813	0.881	10.896	-16.307	-16.307	0.000	0.000	0.000	0.000
275	D	278	GLU	-1	-0.885	-0.929	12.404	16.164	16.164	0.000	0.000	0.000	0.000
276	D	279	PHE	0	-0.004	-0.005	12.506	-0.978	-0.978	0.000	0.000	0.000	0.000
277	D	280	LEU	0	0.006	-0.010	14.388	-1.075	-1.075	0.000	0.000	0.000	0.000
278	D	281	GLU	-1	-0.782	-0.864	16.869	13.700	13.700	0.000	0.000	0.000	0.000
279	D	282	ASN	0	-0.054	-0.057	17.595	-1.502	-1.502	0.000	0.000	0.000	0.000
280	D	283	TYR	0	-0.056	-0.047	16.779	0.009	0.009	0.000	0.000	0.000	0.000
281	D	284	LEU	0	-0.026	0.002	18.528	-0.288	-0.288	0.000	0.000	0.000	0.000
282	D	285	LEU	0	-0.041	-0.020	20.216	-0.668	-0.668	0.000	0.000	0.000	0.000
283	D	286	THR	0	-0.041	-0.053	22.167	-0.157	-0.157	0.000	0.000	0.000	0.000
284	D	287	ASP	-1	-0.767	-0.862	24.605	10.215	10.215	0.000	0.000	0.000	0.000
285	D	288	GLU	-1	-0.855	-0.931	24.674	11.723	11.723	0.000	0.000	0.000	0.000
286	D	289	GLY	0	0.018	0.023	22.494	0.187	0.187	0.000	0.000	0.000	0.000
287	D	290	LEU	0	-0.012	-0.019	23.175	0.162	0.162	0.000	0.000	0.000	0.000
288	D	291	GLU	-1	-0.796	-0.854	25.562	9.736	9.736	0.000	0.000	0.000	0.000
289	D	292	ALA	0	-0.030	-0.014	23.715	-0.170	-0.170	0.000	0.000	0.000	0.000
290	D	293	VAL	0	-0.064	-0.027	22.127	-0.029	-0.029	0.000	0.000	0.000	0.000
291	D	294	ASN	0	0.025	0.008	24.807	-0.210	-0.210	0.000	0.000	0.000	0.000
292	D	295	LYS	1	0.810	0.884	28.339	-10.127	-10.127	0.000	0.000	0.000	0.000
293	D	296	ASP	-1	-0.863	-0.894	25.045	12.171	12.171	0.000	0.000	0.000	0.000
294	D	297	LYS	1	0.826	0.898	25.994	-12.136	-12.136	0.000	0.000	0.000	0.000
295	D	298	PRO	0	-0.006	0.015	28.456	0.239	0.239	0.000	0.000	0.000	0.000
296	D	299	LEU	0	-0.005	-0.022	25.259	0.118	0.118	0.000	0.000	0.000	0.000
297	D	300	GLY	0	-0.026	0.008	29.406	0.000	0.000	0.000	0.000	0.000	0.000
298	D	301	ALA	0	0.015	0.014	32.632	-0.015	-0.015	0.000	0.000	0.000	0.000
299	D	302	VAL	0	-0.017	-0.025	28.378	0.387	0.387	0.000	0.000	0.000	0.000
300	D	303	ALA	0	-0.024	-0.016	26.736	-0.282	-0.282	0.000	0.000	0.000	0.000
301	D	304	LEU	0	-0.038	-0.009	25.855	-0.169	-0.169	0.000	0.000	0.000	0.000
302	D	305	LYS	1	0.860	0.913	28.592	-9.250	-9.250	0.000	0.000	0.000	0.000
303	D	306	SER	0	-0.031	-0.037	29.697	-0.170	-0.170	0.000	0.000	0.000	0.000
304	D	307	TYR	0	0.051	-0.002	29.440	-0.186	-0.186	0.000	0.000	0.000	0.000
305	D	308	GLU	-1	-0.770	-0.895	31.441	8.810	8.810	0.000	0.000	0.000	0.000
306	D	309	GLU	-1	-0.913	-0.943	33.458	8.158	8.158	0.000	0.000	0.000	0.000
307	D	310	GLU	-1	-0.858	-0.901	34.032	8.030	8.030	0.000	0.000	0.000	0.000
308	D	311	LEU	0	0.007	-0.006	31.427	-0.218	-0.218	0.000	0.000	0.000	0.000
309	D	312	ALA	0	-0.031	-0.013	35.873	-0.186	-0.186	0.000	0.000	0.000	0.000
310	D	313	LYS	1	0.756	0.857	38.656	-8.231	-8.231	0.000	0.000	0.000	0.000
311	D	314	ASP	-1	-0.817	-0.875	39.078	7.579	7.579	0.000	0.000	0.000	0.000
312	D	315	PRO	0	0.007	-0.012	40.596	0.084	0.084	0.000	0.000	0.000	0.000
313	D	316	ARG	1	0.810	0.881	39.552	-7.811	-7.811	0.000	0.000	0.000	0.000
314	D	317	ILE	0	-0.004	0.020	35.098	0.067	0.067	0.000	0.000	0.000	0.000
315	D	318	ALA	0	0.030	0.023	38.168	0.070	0.070	0.000	0.000	0.000	0.000
316	D	319	ALA	0	-0.018	-0.002	40.175	-0.003	-0.003	0.000	0.000	0.000	0.000
317	D	320	THR	0	-0.028	-0.021	35.909	0.010	0.010	0.000	0.000	0.000	0.000
318	D	321	MET	0	0.022	0.037	32.754	0.054	0.054	0.000	0.000	0.000	0.000
319	D	322	GLU	-1	-0.860	-0.923	37.331	6.892	6.892	0.000	0.000	0.000	0.000
320	D	323	ASN	0	-0.009	-0.022	40.552	-0.230	-0.230	0.000	0.000	0.000	0.000
321	D	324	ALA	0	-0.015	-0.008	35.411	-0.005	-0.005	0.000	0.000	0.000	0.000
322	D	325	GLN	0	-0.068	-0.050	36.146	-0.132	-0.132	0.000	0.000	0.000	0.000
323	D	326	LYS	1	0.798	0.895	38.640	-6.993	-6.993	0.000	0.000	0.000	0.000
324	D	327	GLY	0	0.019	0.010	39.329	-0.184	-0.184	0.000	0.000	0.000	0.000
325	D	328	GLU	-1	-0.845	-0.903	37.523	7.744	7.744	0.000	0.000	0.000	0.000
326	D	329	ILE	0	0.036	0.013	31.699	0.103	0.103	0.000	0.000	0.000	0.000
327	D	330	MET	0	-0.022	-0.012	31.166	-0.207	-0.207	0.000	0.000	0.000	0.000
328	D	331	PRO	0	0.024	0.010	31.764	0.305	0.305	0.000	0.000	0.000	0.000
329	D	332	ASN	0	0.001	0.023	27.072	-0.242	-0.242	0.000	0.000	0.000	0.000
330	D	333	ILE	0	-0.005	-0.015	28.627	0.275	0.275	0.000	0.000	0.000	0.000
331	D	334	PRO	0	0.032	0.018	29.545	-0.158	-0.158	0.000	0.000	0.000	0.000
332	D	335	GLN	0	0.036	0.011	31.574	0.024	0.024	0.000	0.000	0.000	0.000
333	D	336	MET	0	0.016	0.028	33.342	-0.315	-0.315	0.000	0.000	0.000	0.000
334	D	337	SER	0	-0.056	-0.038	33.231	-0.166	-0.166	0.000	0.000	0.000	0.000
335	D	338	ALA	0	0.016	0.006	35.167	-0.152	-0.152	0.000	0.000	0.000	0.000
336	D	339	PHE	0	0.036	0.012	38.174	-0.221	-0.221	0.000	0.000	0.000	0.000
337	D	340	TRP	0	0.036	0.022	34.182	-0.312	-0.312	0.000	0.000	0.000	0.000
338	D	341	TYR	0	0.052	0.014	37.207	-0.253	-0.253	0.000	0.000	0.000	0.000
339	D	342	ALA	0	-0.041	0.005	41.569	-0.220	-0.220	0.000	0.000	0.000	0.000
340	D	343	VAL	0	0.048	0.011	43.051	-0.207	-0.207	0.000	0.000	0.000	0.000
341	D	344	ARG	1	0.851	0.915	39.315	-7.774	-7.774	0.000	0.000	0.000	0.000
342	D	345	THR	0	-0.042	-0.036	44.840	-0.133	-0.133	0.000	0.000	0.000	0.000
343	D	346	ALA	0	0.004	0.008	47.484	-0.153	-0.153	0.000	0.000	0.000	0.000
344	D	347	VAL	0	0.015	0.008	46.905	-0.159	-0.159	0.000	0.000	0.000	0.000
345	D	348	ILE	0	0.048	0.032	47.730	-0.150	-0.150	0.000	0.000	0.000	0.000
346	D	349	ASN	0	-0.007	0.001	50.920	-0.168	-0.168	0.000	0.000	0.000	0.000
347	D	350	ALA	0	0.006	0.013	52.894	-0.128	-0.128	0.000	0.000	0.000	0.000
348	D	351	ALA	0	-0.024	-0.011	53.074	-0.119	-0.119	0.000	0.000	0.000	0.000
349	D	352	SER	0	-0.094	-0.071	54.557	-0.105	-0.105	0.000	0.000	0.000	0.000
350	D	353	GLY	0	-0.017	-0.006	56.736	-0.084	-0.084	0.000	0.000	0.000	0.000
351	D	354	ARG	1	0.853	0.932	54.099	-5.796	-5.796	0.000	0.000	0.000	0.000
352	D	355	GLN	0	-0.030	-0.013	53.222	0.101	0.101	0.000	0.000	0.000	0.000
353	D	356	THR	0	-0.040	-0.050	57.243	0.014	0.014	0.000	0.000	0.000	0.000
354	D	357	VAL	0	0.038	0.002	53.587	0.091	0.091	0.000	0.000	0.000	0.000
355	D	358	ASP	-1	-0.840	-0.925	53.828	5.644	5.644	0.000	0.000	0.000	0.000
356	D	359	GLU	-1	-0.863	-0.896	54.241	5.491	5.491	0.000	0.000	0.000	0.000
357	D	360	ALA	0	0.071	0.045	51.880	0.090	0.090	0.000	0.000	0.000	0.000
358	D	361	LEU	0	-0.001	-0.003	48.518	0.143	0.143	0.000	0.000	0.000	0.000
359	D	362	LYS	1	0.852	0.922	49.378	-5.677	-5.677	0.000	0.000	0.000	0.000
360	D	363	ASP	-1	-0.836	-0.903	50.223	5.996	5.996	0.000	0.000	0.000	0.000
361	D	364	ALA	0	-0.032	-0.018	45.850	0.137	0.137	0.000	0.000	0.000	0.000
362	D	365	GLN	0	-0.005	-0.015	45.399	0.258	0.258	0.000	0.000	0.000	0.000
363	D	366	THR	0	-0.032	-0.028	45.697	0.090	0.090	0.000	0.000	0.000	0.000
364	D	367	ARG	1	0.848	0.930	43.394	-6.810	-6.810	0.000	0.000	0.000	0.000
365	D	368	ILE	0	-0.016	0.007	40.439	0.210	0.210	0.000	0.000	0.000	0.000
366	D	369	THR	0	-0.020	0.007	40.937	0.202	0.202	0.000	0.000	0.000	0.000
367	D	370	ALA	0	-0.016	-0.028	39.614	-0.124	-0.124	0.000	0.000	0.000	0.000
368	D	371	ALA	0	0.028	0.048	37.030	-0.031	-0.031	0.000	0.000	0.000	0.000
369	D	372	ARG	1	0.910	0.933	34.097	-8.753	-8.753	0.000	0.000	0.000	0.000
370	D	373	ASP	-1	-0.789	-0.881	37.166	7.982	7.982	0.000	0.000	0.000	0.000
371	D	374	GLY	0	0.024	0.022	37.136	-0.054	-0.054	0.000	0.000	0.000	0.000
372	D	375	LEU	0	0.022	0.004	37.927	-0.035	-0.035	0.000	0.000	0.000	0.000
373	D	376	ARG	1	0.776	0.842	40.619	-7.447	-7.447	0.000	0.000	0.000	0.000
374	D	377	ALA	0	0.081	0.039	38.682	-0.121	-0.121	0.000	0.000	0.000	0.000
375	D	378	VAL	0	0.002	0.006	40.682	-0.060	-0.060	0.000	0.000	0.000	0.000
376	D	379	MET	0	-0.048	-0.019	42.638	-0.192	-0.192	0.000	0.000	0.000	0.000
377	D	380	GLU	-1	-0.832	-0.921	43.202	6.939	6.939	0.000	0.000	0.000	0.000
378	D	381	ALA	0	0.012	0.010	41.818	-0.076	-0.076	0.000	0.000	0.000	0.000
379	D	382	ARG	1	0.947	0.972	43.878	-6.502	-6.502	0.000	0.000	0.000	0.000
380	D	383	ASN	0	0.009	0.012	47.395	-0.195	-0.195	0.000	0.000	0.000	0.000
381	D	384	VAL	0	0.027	0.020	43.689	-0.095	-0.095	0.000	0.000	0.000	0.000
382	D	385	THR	0	-0.058	-0.041	45.767	-0.049	-0.049	0.000	0.000	0.000	0.000
383	D	386	HIS	0	0.016	0.009	48.066	-0.097	-0.097	0.000	0.000	0.000	0.000
384	D	387	LEU	0	0.009	0.016	47.927	-0.123	-0.123	0.000	0.000	0.000	0.000
385	D	388	LEU	0	0.049	0.023	45.581	-0.075	-0.075	0.000	0.000	0.000	0.000
386	D	389	GLN	0	-0.021	-0.013	49.352	-0.120	-0.120	0.000	0.000	0.000	0.000
387	D	390	GLN	0	-0.042	-0.010	52.534	-0.199	-0.199	0.000	0.000	0.000	0.000
388	D	391	GLU	-1	-0.900	-0.951	48.546	6.440	6.440	0.000	0.000	0.000	0.000
389	D	392	LEU	0	-0.020	-0.016	48.980	-0.035	-0.035	0.000	0.000	0.000	0.000
390	D	393	THR	0	-0.034	-0.028	52.654	-0.094	-0.094	0.000	0.000	0.000	0.000
391	D	394	GLU	-1	-0.887	-0.926	55.125	5.316	5.316	0.000	0.000	0.000	0.000
392	D	395	ALA	0	0.021	0.008	52.804	-0.062	-0.062	0.000	0.000	0.000	0.000
393	D	396	GLN	0	-0.035	-0.013	54.908	-0.133	-0.133	0.000	0.000	0.000	0.000
394	D	397	LYS	1	0.875	0.912	57.151	-5.381	-5.381	0.000	0.000	0.000	0.000
395	D	398	GLY	0	0.023	0.020	58.422	-0.087	-0.087	0.000	0.000	0.000	0.000
396	D	399	PHE	0	-0.038	-0.029	53.158	-0.024	-0.024	0.000	0.000	0.000	0.000
397	D	400	GLN	0	0.005	0.001	58.834	-0.087	-0.087	0.000	0.000	0.000	0.000
398	D	401	ASP	-1	-0.910	-0.933	62.237	4.878	4.878	0.000	0.000	0.000	0.000
399	D	402	VAL	0	0.021	-0.001	59.674	-0.071	-0.071	0.000	0.000	0.000	0.000
400	D	403	GLU	-1	-0.958	-0.974	61.829	5.168	5.168	0.000	0.000	0.000	0.000
401	D	404	ALA	0	0.025	0.018	63.427	-0.074	-0.074	0.000	0.000	0.000	0.000
402	D	405	GLN	0	-0.061	-0.032	65.076	-0.103	-0.103	0.000	0.000	0.000	0.000
403	D	406	ALA	0	0.008	0.005	63.677	-0.054	-0.054	0.000	0.000	0.000	0.000
404	D	407	ALA	0	0.000	-0.005	65.802	-0.044	-0.044	0.000	0.000	0.000	0.000
405	D	408	THR	0	-0.052	-0.031	68.191	-0.098	-0.098	0.000	0.000	0.000	0.000
406	D	409	ALA	0	0.005	0.000	67.798	-0.069	-0.069	0.000	0.000	0.000	0.000
407	D	410	ASN	0	0.005	-0.014	67.572	-0.031	-0.031	0.000	0.000	0.000	0.000
408	D	411	HIS	0	0.004	-0.002	69.584	-0.060	-0.060	0.000	0.000	0.000	0.000
409	D	412	THR	0	-0.020	0.000	72.998	-0.080	-0.080	0.000	0.000	0.000	0.000
410	D	413	VAL	0	-0.010	-0.008	69.002	-0.047	-0.047	0.000	0.000	0.000	0.000
411	D	414	MET	0	-0.002	0.000	71.226	-0.020	-0.020	0.000	0.000	0.000	0.000
412	D	415	ALA	0	0.021	0.020	73.530	-0.048	-0.048	0.000	0.000	0.000	0.000
413	D	416	LEU	0	-0.010	0.006	74.457	-0.062	-0.062	0.000	0.000	0.000	0.000
414	D	417	MET	0	-0.023	-0.011	68.870	-0.023	-0.023	0.000	0.000	0.000	0.000
415	D	418	ALA	0	0.032	0.019	75.144	-0.034	-0.034	0.000	0.000	0.000	0.000
416	D	419	SER	0	-0.037	-0.031	77.884	-0.073	-0.073	0.000	0.000	0.000	0.000
417	D	420	LEU	0	-0.028	-0.008	75.056	-0.044	-0.044	0.000	0.000	0.000	0.000
418	D	421	ASP	-1	-0.834	-0.917	75.350	4.331	4.331	0.000	0.000	0.000	0.000
419	D	422	ALA	0	-0.026	-0.011	78.833	-0.039	-0.039	0.000	0.000	0.000	0.000
420	D	423	GLU	-1	-0.921	-0.963	82.235	3.768	3.768	0.000	0.000	0.000	0.000
421	D	424	LYS	1	0.819	0.900	75.225	-4.361	-4.361	0.000	0.000	0.000	0.000
422	D	425	ALA	0	0.015	0.013	82.043	-0.033	-0.033	0.000	0.000	0.000	0.000
423	D	426	GLN	0	-0.015	0.005	83.736	-0.061	-0.061	0.000	0.000	0.000	0.000
424	D	427	GLY	0	0.037	0.010	85.903	-0.046	-0.046	0.000	0.000	0.000	0.000
425	D	428	GLN	0	-0.083	-0.062	82.405	0.013	0.013	0.000	0.000	0.000	0.000
426	D	429	LYS	1	0.909	0.959	86.019	-3.761	-3.761	0.000	0.000	0.000	0.000
427	D	430	LYS	1	0.841	0.913	88.611	-3.468	-3.468	0.000	0.000	0.000	0.000
428	D	431	VAL	0	-0.013	-0.001	87.699	-0.042	-0.042	0.000	0.000	0.000	0.000
429	D	432	GLU	-1	-0.820	-0.903	86.958	3.764	3.764	0.000	0.000	0.000	0.000
430	D	433	GLU	-1	-0.903	-0.930	90.245	3.423	3.423	0.000	0.000	0.000	0.000
431	D	434	LEU	0	-0.020	-0.015	93.200	-0.047	-0.047	0.000	0.000	0.000	0.000
432	D	435	GLU	-1	-0.924	-0.962	89.264	3.666	3.666	0.000	0.000	0.000	0.000
433	D	436	GLY	0	0.024	0.031	93.596	-0.024	-0.024	0.000	0.000	0.000	0.000
434	D	437	GLU	-1	-0.915	-0.960	95.625	3.302	3.302	0.000	0.000	0.000	0.000
435	D	438	ILE	0	0.002	-0.007	95.129	-0.045	-0.045	0.000	0.000	0.000	0.000
436	D	439	THR	0	-0.042	-0.028	95.101	-0.024	-0.024	0.000	0.000	0.000	0.000
437	D	440	THR	0	-0.062	-0.041	97.713	-0.037	-0.037	0.000	0.000	0.000	0.000
438	D	441	LEU	0	-0.057	-0.035	100.895	-0.047	-0.047	0.000	0.000	0.000	0.000
439	D	442	ASN	0	0.033	0.004	97.558	-0.057	-0.057	0.000	0.000	0.000	0.000
440	D	443	HIS	0	-0.014	0.007	97.922	-0.035	-0.035	0.000	0.000	0.000	0.000
441	D	444	LYS	1	0.998	0.995	102.744	-3.108	-3.108	0.000	0.000	0.000	0.000
442	D	445	LEU	0	-0.019	0.005	104.007	-0.038	-0.038	0.000	0.000	0.000	0.000
443	D	446	GLN	0	-0.030	-0.023	100.634	-0.021	-0.021	0.000	0.000	0.000	0.000
444	D	447	ASP	-1	-0.915	-0.948	105.751	3.066	3.066	0.000	0.000	0.000	0.000
445	D	448	ALA	0	-0.019	-0.015	108.503	-0.032	-0.032	0.000	0.000	0.000	0.000
446	D	449	SER	0	-0.041	-0.031	108.082	-0.032	-0.032	0.000	0.000	0.000	0.000
447	D	450	ALA	0	0.013	-0.007	108.193	-0.027	-0.027	0.000	0.000	0.000	0.000
448	D	451	GLU	-1	-0.949	-0.973	110.217	2.846	2.846	0.000	0.000	0.000	0.000
449	D	452	VAL	0	0.000	-0.012	113.071	-0.032	-0.032	0.000	0.000	0.000	0.000
450	D	453	GLU	-1	-0.888	-0.922	109.503	2.992	2.992	0.000	0.000	0.000	0.000
451	D	454	ARG	1	0.895	0.965	108.836	-2.994	-2.994	0.000	0.000	0.000	0.000
452	D	455	LEU	0	-0.022	0.001	115.411	-0.033	-0.033	0.000	0.000	0.000	0.000
453	D	456	ARG	1	0.895	0.939	118.256	-2.709	-2.709	0.000	0.000	0.000	0.000
454	D	457	ARG	1	0.878	0.945	112.008	-2.911	-2.911	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(D:4:GLU)