FMO DATABASE

FMODB ID: 17Y9Z

Calculation Name: 2PQ6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2PQ6

Chain ID: A

ChEMBL ID:

UniProt ID: A6XNC5

Base Structure: X-ray

Registration Date: 2023-06-22

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	-8556583.796319
FMO2-HF: Nuclear repulsion	8377702.637855
FMO2-HF: Total energy	-178881.158464
FMO2-MP2: Total energy	-179393.29184

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:8:LYS)

Summations of interaction energy for fragment #1(A:8: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.
-241.378	-243.978	34.648	-14.099	-17.95	-0.184

Interaction energy analysis for fragmet #1(A:8:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.796 / q_NPA : 0.871

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	10	HIS	0	-0.016	0.005	2.578	-16.710	-14.158	0.880	-1.469	-1.963	-0.013
4	A	11	VAL	0	0.027	0.021	5.000	5.305	5.399	-0.001	-0.008	-0.084	0.000
5	A	12	VAL	0	0.012	0.017	8.325	-1.193	-1.193	0.000	0.000	0.000	0.000
6	A	13	MET	0	-0.031	-0.014	10.770	0.198	0.198	0.000	0.000	0.000	0.000
7	A	14	ILE	0	0.023	0.015	13.340	0.248	0.248	0.000	0.000	0.000	0.000
8	A	15	PRO	0	-0.011	0.007	16.979	0.474	0.474	0.000	0.000	0.000	0.000
9	A	16	TYR	0	0.045	-0.032	19.687	0.306	0.306	0.000	0.000	0.000	0.000
10	A	17	PRO	0	0.001	-0.002	23.203	-0.264	-0.264	0.000	0.000	0.000	0.000
11	A	18	VAL	0	0.010	0.010	24.525	0.474	0.474	0.000	0.000	0.000	0.000
12	A	19	GLN	0	0.035	-0.001	22.408	-0.156	-0.156	0.000	0.000	0.000	0.000
13	A	20	GLY	0	-0.015	-0.006	23.830	-0.434	-0.434	0.000	0.000	0.000	0.000
14	A	21	HIS	0	-0.059	-0.043	22.542	0.398	0.398	0.000	0.000	0.000	0.000
15	A	22	ILE	0	0.027	0.009	19.052	-0.764	-0.764	0.000	0.000	0.000	0.000
16	A	23	ASN	0	0.016	0.015	18.879	-1.232	-1.232	0.000	0.000	0.000	0.000
17	A	24	PRO	0	-0.024	-0.003	19.033	-0.822	-0.822	0.000	0.000	0.000	0.000
18	A	25	LEU	0	0.066	0.039	15.467	-0.756	-0.756	0.000	0.000	0.000	0.000
19	A	26	PHE	0	0.033	0.012	12.867	-1.557	-1.557	0.000	0.000	0.000	0.000
20	A	27	LYS	1	0.849	0.919	14.106	13.310	13.310	0.000	0.000	0.000	0.000
21	A	28	LEU	0	0.020	0.013	13.476	-0.857	-0.857	0.000	0.000	0.000	0.000
22	A	29	ALA	0	0.035	0.009	11.045	-1.870	-1.870	0.000	0.000	0.000	0.000
23	A	30	LYS	1	0.825	0.903	9.461	17.210	17.210	0.000	0.000	0.000	0.000
24	A	31	LEU	0	0.011	0.001	9.672	-2.188	-2.188	0.000	0.000	0.000	0.000
25	A	32	LEU	0	-0.003	-0.011	8.243	-1.458	-1.458	0.000	0.000	0.000	0.000
26	A	33	HIS	0	-0.044	-0.027	3.899	2.795	2.950	-0.001	-0.021	-0.133	0.000
27	A	34	LEU	0	-0.022	-0.010	5.180	-6.824	-6.792	-0.001	0.001	-0.032	0.000
28	A	35	ARG	1	0.819	0.908	7.367	26.321	26.321	0.000	0.000	0.000	0.000
29	A	36	GLY	0	0.016	0.014	3.359	3.262	3.881	0.010	-0.335	-0.294	-0.002
30	A	37	PHE	0	-0.036	-0.014	1.766	-40.610	-41.915	10.807	-5.315	-4.188	-0.070
31	A	38	HIS	0	0.021	-0.001	2.012	-13.913	-11.881	4.333	-1.944	-4.422	-0.019
32	A	39	ILE	0	-0.021	-0.014	2.732	12.001	10.277	0.339	1.751	-0.365	-0.001
33	A	40	THR	0	0.002	-0.011	6.514	1.406	1.406	0.000	0.000	0.000	0.000
34	A	41	PHE	0	-0.030	-0.016	9.519	1.725	1.725	0.000	0.000	0.000	0.000
35	A	42	VAL	0	0.010	0.000	12.688	0.803	0.803	0.000	0.000	0.000	0.000
36	A	43	ASN	0	0.008	0.003	15.882	1.052	1.052	0.000	0.000	0.000	0.000
37	A	44	THR	0	0.047	0.009	19.001	0.036	0.036	0.000	0.000	0.000	0.000
38	A	45	GLU	-1	-0.831	-0.913	22.495	-12.442	-12.442	0.000	0.000	0.000	0.000
39	A	46	TYR	0	-0.039	-0.039	24.025	0.115	0.115	0.000	0.000	0.000	0.000
40	A	47	ASN	0	-0.057	-0.054	22.603	0.281	0.281	0.000	0.000	0.000	0.000
41	A	48	HIS	0	0.038	0.010	16.834	-0.109	-0.109	0.000	0.000	0.000	0.000
42	A	49	LYS	1	0.832	0.889	21.378	12.174	12.174	0.000	0.000	0.000	0.000
43	A	50	ARG	1	0.898	0.969	24.275	11.708	11.708	0.000	0.000	0.000	0.000
44	A	51	LEU	0	-0.033	-0.003	18.556	0.120	0.120	0.000	0.000	0.000	0.000
45	A	52	LEU	0	-0.029	0.010	19.240	-0.033	-0.033	0.000	0.000	0.000	0.000
46	A	65	ASP	-1	-0.832	-0.902	1.712	-111.654	-117.892	18.016	-6.487	-5.292	-0.078
47	A	66	PHE	0	0.031	0.016	4.300	-4.158	-4.013	-0.001	-0.025	-0.119	0.000
48	A	67	ASN	0	-0.063	-0.035	7.351	3.493	3.493	0.000	0.000	0.000	0.000
49	A	68	PHE	0	0.015	0.013	10.072	-0.025	-0.025	0.000	0.000	0.000	0.000
50	A	69	GLU	-1	-0.779	-0.860	13.056	-19.581	-19.581	0.000	0.000	0.000	0.000
51	A	70	SER	0	-0.079	-0.040	15.401	0.819	0.819	0.000	0.000	0.000	0.000
52	A	71	ILE	0	0.041	0.033	18.985	0.030	0.030	0.000	0.000	0.000	0.000
53	A	72	PRO	0	0.032	0.014	21.808	0.114	0.114	0.000	0.000	0.000	0.000
54	A	73	ASP	-1	-0.769	-0.897	25.593	-11.624	-11.624	0.000	0.000	0.000	0.000
55	A	74	GLY	0	-0.019	0.006	27.001	0.286	0.286	0.000	0.000	0.000	0.000
56	A	75	LEU	0	-0.038	-0.004	30.232	0.423	0.423	0.000	0.000	0.000	0.000
57	A	76	THR	0	-0.015	-0.003	32.432	-0.068	-0.068	0.000	0.000	0.000	0.000
58	A	86	GLN	0	0.009	-0.001	28.609	-0.273	-0.273	0.000	0.000	0.000	0.000
59	A	87	ASP	-1	-0.812	-0.882	32.425	-8.837	-8.837	0.000	0.000	0.000	0.000
60	A	88	VAL	0	0.052	0.023	31.333	-0.181	-0.181	0.000	0.000	0.000	0.000
61	A	89	PRO	0	0.071	0.031	32.678	-0.232	-0.232	0.000	0.000	0.000	0.000
62	A	90	THR	0	-0.038	-0.043	34.075	-0.033	-0.033	0.000	0.000	0.000	0.000
63	A	91	LEU	0	-0.014	-0.008	27.854	-0.146	-0.146	0.000	0.000	0.000	0.000
64	A	92	CYS	0	-0.045	0.010	30.079	-0.350	-0.350	0.000	0.000	0.000	0.000
65	A	93	GLN	0	0.001	-0.001	31.387	0.039	0.039	0.000	0.000	0.000	0.000
66	A	94	SER	0	-0.012	-0.014	29.845	0.073	0.073	0.000	0.000	0.000	0.000
67	A	95	VAL	0	0.024	-0.004	25.942	-0.171	-0.171	0.000	0.000	0.000	0.000
68	A	96	ARG	1	0.824	0.923	27.703	9.114	9.114	0.000	0.000	0.000	0.000
69	A	97	LYS	1	0.813	0.892	29.252	9.924	9.924	0.000	0.000	0.000	0.000
70	A	98	ASN	0	-0.037	-0.019	28.785	-0.069	-0.069	0.000	0.000	0.000	0.000
71	A	99	PHE	0	0.020	0.013	22.968	-0.258	-0.258	0.000	0.000	0.000	0.000
72	A	100	LEU	0	0.017	0.016	23.259	-0.555	-0.555	0.000	0.000	0.000	0.000
73	A	101	LYS	1	0.936	0.978	23.038	10.889	10.889	0.000	0.000	0.000	0.000
74	A	102	PRO	0	0.024	0.013	22.590	-0.400	-0.400	0.000	0.000	0.000	0.000
75	A	103	TYR	0	0.026	0.013	16.183	-0.799	-0.799	0.000	0.000	0.000	0.000
76	A	104	CYS	0	0.026	0.019	18.419	-1.111	-1.111	0.000	0.000	0.000	0.000
77	A	105	GLU	-1	-0.869	-0.936	19.274	-12.761	-12.761	0.000	0.000	0.000	0.000
78	A	106	LEU	0	-0.035	-0.008	14.308	-0.512	-0.512	0.000	0.000	0.000	0.000
79	A	107	LEU	0	0.038	0.009	13.741	-1.269	-1.269	0.000	0.000	0.000	0.000
80	A	108	THR	0	-0.048	-0.033	14.505	-0.690	-0.690	0.000	0.000	0.000	0.000
81	A	109	ARG	1	0.790	0.853	14.620	18.785	18.785	0.000	0.000	0.000	0.000
82	A	110	LEU	0	-0.037	-0.026	10.772	-0.628	-0.628	0.000	0.000	0.000	0.000
83	A	111	ASN	0	0.021	0.005	10.787	-2.912	-2.912	0.000	0.000	0.000	0.000
84	A	112	HIS	0	-0.011	0.012	11.960	0.048	0.048	0.000	0.000	0.000	0.000
85	A	113	SER	0	-0.010	0.010	11.466	1.205	1.205	0.000	0.000	0.000	0.000
86	A	114	THR	0	-0.024	-0.025	10.924	-1.044	-1.044	0.000	0.000	0.000	0.000
87	A	115	ASN	0	-0.085	-0.046	10.452	0.281	0.281	0.000	0.000	0.000	0.000
88	A	116	VAL	0	0.001	0.015	6.514	-1.994	-1.994	0.000	0.000	0.000	0.000
89	A	117	PRO	0	-0.006	0.012	2.691	1.228	2.266	0.267	-0.247	-1.058	-0.001
90	A	118	PRO	0	0.036	0.024	5.087	0.447	0.447	0.000	0.000	0.000	0.000
91	A	119	VAL	0	-0.012	-0.009	6.180	-3.407	-3.407	0.000	0.000	0.000	0.000
92	A	120	THR	0	-0.037	-0.034	5.168	0.170	0.170	0.000	0.000	0.000	0.000
93	A	121	CYS	0	-0.070	-0.004	8.304	1.136	1.136	0.000	0.000	0.000	0.000
94	A	122	LEU	0	0.035	0.018	10.558	-1.575	-1.575	0.000	0.000	0.000	0.000
95	A	123	VAL	0	0.004	-0.002	12.378	0.423	0.423	0.000	0.000	0.000	0.000
96	A	124	SER	0	-0.001	-0.004	14.479	-0.454	-0.454	0.000	0.000	0.000	0.000
97	A	125	ASP	-1	-0.755	-0.866	17.591	-13.417	-13.417	0.000	0.000	0.000	0.000
98	A	126	CYS	0	-0.004	-0.006	20.674	0.342	0.342	0.000	0.000	0.000	0.000
99	A	127	CYS	0	-0.037	-0.016	23.658	0.642	0.642	0.000	0.000	0.000	0.000
100	A	128	MET	0	-0.060	0.001	21.466	0.757	0.757	0.000	0.000	0.000	0.000
101	A	129	SER	0	0.074	0.049	22.687	-0.420	-0.420	0.000	0.000	0.000	0.000
102	A	130	PHE	0	0.037	0.010	21.354	0.021	0.021	0.000	0.000	0.000	0.000
103	A	131	THR	0	-0.029	-0.031	19.001	-0.112	-0.112	0.000	0.000	0.000	0.000
104	A	132	ILE	0	-0.006	0.000	20.100	-0.600	-0.600	0.000	0.000	0.000	0.000
105	A	133	GLN	0	-0.035	-0.017	22.307	0.227	0.227	0.000	0.000	0.000	0.000
106	A	134	ALA	0	0.000	-0.007	19.360	-0.100	-0.100	0.000	0.000	0.000	0.000
107	A	135	ALA	0	-0.023	-0.019	17.708	-0.506	-0.506	0.000	0.000	0.000	0.000
108	A	136	GLU	-1	-0.947	-0.957	18.337	-11.962	-11.962	0.000	0.000	0.000	0.000
109	A	137	GLU	-1	-0.866	-0.934	20.565	-12.681	-12.681	0.000	0.000	0.000	0.000
110	A	138	PHE	0	-0.083	-0.049	15.294	-0.122	-0.122	0.000	0.000	0.000	0.000
111	A	139	GLU	-1	-0.963	-0.966	15.258	-14.571	-14.571	0.000	0.000	0.000	0.000
112	A	140	LEU	0	-0.045	-0.024	10.992	-1.073	-1.073	0.000	0.000	0.000	0.000
113	A	141	PRO	0	-0.018	-0.003	12.679	0.673	0.673	0.000	0.000	0.000	0.000
114	A	142	ASN	0	0.012	0.005	14.047	-1.992	-1.992	0.000	0.000	0.000	0.000
115	A	143	VAL	0	-0.031	-0.003	15.315	0.994	0.994	0.000	0.000	0.000	0.000
116	A	144	LEU	0	0.047	0.015	17.090	-0.547	-0.547	0.000	0.000	0.000	0.000
117	A	145	TYR	0	0.005	0.002	18.423	-0.233	-0.233	0.000	0.000	0.000	0.000
118	A	146	PHE	0	0.008	0.003	20.367	0.320	0.320	0.000	0.000	0.000	0.000
119	A	147	SER	0	-0.041	-0.025	23.753	-0.058	-0.058	0.000	0.000	0.000	0.000
120	A	148	SER	0	-0.022	-0.045	24.664	-0.090	-0.090	0.000	0.000	0.000	0.000
121	A	149	SER	0	0.012	0.004	27.431	-0.269	-0.269	0.000	0.000	0.000	0.000
122	A	150	ALA	0	0.033	0.001	29.076	-0.020	-0.020	0.000	0.000	0.000	0.000
123	A	151	CYS	0	-0.011	0.001	30.006	0.257	0.257	0.000	0.000	0.000	0.000
124	A	152	SER	0	-0.009	-0.023	31.050	0.324	0.324	0.000	0.000	0.000	0.000
125	A	153	LEU	0	0.018	0.021	27.025	0.100	0.100	0.000	0.000	0.000	0.000
126	A	154	LEU	0	0.008	-0.003	30.792	0.157	0.157	0.000	0.000	0.000	0.000
127	A	155	ASN	0	0.008	-0.001	33.838	0.376	0.376	0.000	0.000	0.000	0.000
128	A	156	VAL	0	0.008	0.014	30.854	0.189	0.189	0.000	0.000	0.000	0.000
129	A	157	MET	0	-0.039	-0.014	31.020	0.037	0.037	0.000	0.000	0.000	0.000
130	A	158	HIS	0	-0.033	-0.018	34.023	0.374	0.374	0.000	0.000	0.000	0.000
131	A	159	PHE	0	-0.010	0.001	35.305	0.259	0.259	0.000	0.000	0.000	0.000
132	A	160	ARG	1	0.838	0.893	37.184	8.425	8.425	0.000	0.000	0.000	0.000
133	A	161	SER	0	-0.005	-0.016	39.514	0.263	0.263	0.000	0.000	0.000	0.000
134	A	162	PHE	0	0.003	-0.017	40.213	0.231	0.231	0.000	0.000	0.000	0.000
135	A	163	VAL	0	0.031	0.029	42.137	0.201	0.201	0.000	0.000	0.000	0.000
136	A	164	GLU	-1	-0.876	-0.927	41.703	-7.515	-7.515	0.000	0.000	0.000	0.000
137	A	165	ARG	1	0.884	0.952	45.165	7.150	7.150	0.000	0.000	0.000	0.000
138	A	166	GLY	0	-0.017	-0.002	47.902	0.144	0.144	0.000	0.000	0.000	0.000
139	A	167	ILE	0	-0.077	-0.029	46.807	0.099	0.099	0.000	0.000	0.000	0.000
140	A	168	ILE	0	-0.019	0.005	41.945	0.016	0.016	0.000	0.000	0.000	0.000
141	A	169	PRO	0	0.007	0.000	45.623	-0.044	-0.044	0.000	0.000	0.000	0.000
142	A	170	PHE	0	0.007	-0.007	45.890	0.153	0.153	0.000	0.000	0.000	0.000
143	A	171	LYS	1	0.880	0.925	49.851	5.650	5.650	0.000	0.000	0.000	0.000
144	A	172	ASP	-1	-0.797	-0.872	53.217	-5.729	-5.729	0.000	0.000	0.000	0.000
145	A	173	GLU	-1	-0.871	-0.960	50.832	-6.325	-6.325	0.000	0.000	0.000	0.000
146	A	174	SER	0	-0.063	-0.040	52.709	-0.030	-0.030	0.000	0.000	0.000	0.000
147	A	175	TYR	0	0.003	-0.003	47.043	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	176	LEU	0	-0.016	-0.007	48.094	-0.069	-0.069	0.000	0.000	0.000	0.000
149	A	177	THR	0	-0.041	-0.029	51.519	-0.006	-0.006	0.000	0.000	0.000	0.000
150	A	178	ASN	0	-0.031	-0.011	54.899	0.014	0.014	0.000	0.000	0.000	0.000
151	A	179	GLY	0	0.092	0.053	54.628	0.067	0.067	0.000	0.000	0.000	0.000
152	A	180	CYS	0	-0.055	-0.003	51.683	-0.128	-0.128	0.000	0.000	0.000	0.000
153	A	181	LEU	0	0.042	0.017	46.568	-0.116	-0.116	0.000	0.000	0.000	0.000
154	A	182	GLU	-1	-0.947	-0.977	48.513	-6.243	-6.243	0.000	0.000	0.000	0.000
155	A	183	THR	0	-0.077	-0.048	50.201	0.048	0.048	0.000	0.000	0.000	0.000
156	A	184	LYS	1	0.853	0.931	47.100	6.653	6.653	0.000	0.000	0.000	0.000
157	A	185	VAL	0	-0.001	-0.011	43.065	0.037	0.037	0.000	0.000	0.000	0.000
158	A	186	ASP	-1	-0.906	-0.961	44.598	-6.789	-6.789	0.000	0.000	0.000	0.000
159	A	187	TRP	0	-0.051	-0.019	43.399	0.084	0.084	0.000	0.000	0.000	0.000
160	A	188	ILE	0	0.005	0.008	39.276	-0.091	-0.091	0.000	0.000	0.000	0.000
161	A	189	PRO	0	0.024	0.002	39.530	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	190	GLY	0	0.050	0.022	38.180	-0.218	-0.218	0.000	0.000	0.000	0.000
163	A	191	LEU	0	-0.025	-0.008	37.658	-0.058	-0.058	0.000	0.000	0.000	0.000
164	A	192	LYS	1	0.766	0.863	39.437	8.371	8.371	0.000	0.000	0.000	0.000
165	A	193	ASN	0	-0.028	-0.036	43.170	0.336	0.336	0.000	0.000	0.000	0.000
166	A	194	PHE	0	0.055	0.027	38.139	0.019	0.019	0.000	0.000	0.000	0.000
167	A	195	ARG	1	0.859	0.904	43.842	7.089	7.089	0.000	0.000	0.000	0.000
168	A	196	LEU	0	0.039	0.019	44.327	-0.215	-0.215	0.000	0.000	0.000	0.000
169	A	197	LYS	1	0.801	0.891	44.032	7.235	7.235	0.000	0.000	0.000	0.000
170	A	198	ASP	-1	-0.780	-0.863	41.897	-7.415	-7.415	0.000	0.000	0.000	0.000
171	A	199	ILE	0	-0.018	0.004	39.213	-0.251	-0.251	0.000	0.000	0.000	0.000
172	A	200	VAL	0	-0.015	-0.001	34.158	0.050	0.050	0.000	0.000	0.000	0.000
173	A	201	ASP	-1	-0.794	-0.891	37.322	-8.169	-8.169	0.000	0.000	0.000	0.000
174	A	202	PHE	0	0.028	-0.002	33.201	0.133	0.133	0.000	0.000	0.000	0.000
175	A	203	ILE	0	0.008	0.011	38.729	0.112	0.112	0.000	0.000	0.000	0.000
176	A	204	ARG	1	0.799	0.909	41.474	7.826	7.826	0.000	0.000	0.000	0.000
177	A	205	THR	0	-0.010	-0.026	42.525	0.091	0.091	0.000	0.000	0.000	0.000
178	A	206	THR	0	0.009	0.000	44.987	0.031	0.031	0.000	0.000	0.000	0.000
179	A	207	ASN	0	-0.002	0.007	43.617	0.219	0.219	0.000	0.000	0.000	0.000
180	A	208	PRO	0	-0.013	-0.008	44.595	-0.147	-0.147	0.000	0.000	0.000	0.000
181	A	209	ASN	0	-0.008	-0.009	42.601	-0.123	-0.123	0.000	0.000	0.000	0.000
182	A	210	ASP	-1	-0.806	-0.877	39.767	-8.082	-8.082	0.000	0.000	0.000	0.000
183	A	211	ILE	0	0.003	-0.002	35.635	-0.179	-0.179	0.000	0.000	0.000	0.000
184	A	212	MET	0	-0.031	-0.007	32.851	-0.328	-0.328	0.000	0.000	0.000	0.000
185	A	213	LEU	0	0.003	0.004	35.405	-0.271	-0.271	0.000	0.000	0.000	0.000
186	A	214	GLU	-1	-0.836	-0.945	36.689	-8.291	-8.291	0.000	0.000	0.000	0.000
187	A	215	PHE	0	-0.089	-0.038	27.896	-0.233	-0.233	0.000	0.000	0.000	0.000
188	A	216	PHE	0	0.007	-0.014	29.347	-0.349	-0.349	0.000	0.000	0.000	0.000
189	A	217	ILE	0	0.023	0.026	32.860	-0.171	-0.171	0.000	0.000	0.000	0.000
190	A	218	GLU	-1	-0.807	-0.876	31.069	-10.058	-10.058	0.000	0.000	0.000	0.000
191	A	219	VAL	0	-0.070	-0.041	27.520	-0.327	-0.327	0.000	0.000	0.000	0.000
192	A	220	ALA	0	0.007	-0.004	29.171	-0.260	-0.260	0.000	0.000	0.000	0.000
193	A	221	ASP	-1	-0.826	-0.911	31.268	-8.922	-8.922	0.000	0.000	0.000	0.000
194	A	222	ARG	1	0.770	0.878	26.937	10.806	10.806	0.000	0.000	0.000	0.000
195	A	223	VAL	0	-0.038	-0.002	26.099	-0.467	-0.467	0.000	0.000	0.000	0.000
196	A	224	ASN	0	0.039	0.028	26.252	0.134	0.134	0.000	0.000	0.000	0.000
197	A	225	LYS	1	0.833	0.898	27.424	9.511	9.511	0.000	0.000	0.000	0.000
198	A	226	ASP	-1	-0.880	-0.944	24.372	-11.339	-11.339	0.000	0.000	0.000	0.000
199	A	227	THR	0	-0.027	-0.021	22.875	-0.697	-0.697	0.000	0.000	0.000	0.000
200	A	228	THR	0	-0.017	-0.013	18.809	0.129	0.129	0.000	0.000	0.000	0.000
201	A	229	ILE	0	-0.035	-0.013	20.594	-0.486	-0.486	0.000	0.000	0.000	0.000
202	A	230	LEU	0	-0.007	-0.004	16.165	0.199	0.199	0.000	0.000	0.000	0.000
203	A	231	LEU	0	0.050	0.021	20.749	0.331	0.331	0.000	0.000	0.000	0.000
204	A	232	ASN	0	0.019	0.014	22.411	-0.598	-0.598	0.000	0.000	0.000	0.000
205	A	233	THR	0	-0.018	-0.042	23.365	0.533	0.533	0.000	0.000	0.000	0.000
206	A	234	PHE	0	0.017	0.000	24.880	-0.531	-0.531	0.000	0.000	0.000	0.000
207	A	235	ASN	0	0.054	0.019	27.290	0.119	0.119	0.000	0.000	0.000	0.000
208	A	236	GLU	-1	-0.868	-0.952	29.846	-10.208	-10.208	0.000	0.000	0.000	0.000
209	A	237	LEU	0	-0.057	0.004	29.905	0.308	0.308	0.000	0.000	0.000	0.000
210	A	238	GLU	-1	-0.702	-0.831	30.069	-10.372	-10.372	0.000	0.000	0.000	0.000
211	A	239	SER	0	0.038	0.035	33.141	-0.040	-0.040	0.000	0.000	0.000	0.000
212	A	240	ASP	-1	-0.824	-0.899	34.118	-8.398	-8.398	0.000	0.000	0.000	0.000
213	A	241	VAL	0	-0.001	0.008	32.662	0.068	0.068	0.000	0.000	0.000	0.000
214	A	242	ILE	0	0.002	0.003	29.054	-0.148	-0.148	0.000	0.000	0.000	0.000
215	A	243	ASN	0	-0.047	-0.032	31.588	-0.131	-0.131	0.000	0.000	0.000	0.000
216	A	244	ALA	0	0.010	0.018	33.965	0.002	0.002	0.000	0.000	0.000	0.000
217	A	245	LEU	0	0.001	0.011	29.689	0.049	0.049	0.000	0.000	0.000	0.000
218	A	246	SER	0	-0.056	-0.025	30.281	-0.028	-0.028	0.000	0.000	0.000	0.000
219	A	247	SER	0	-0.026	-0.025	31.300	0.010	0.010	0.000	0.000	0.000	0.000
220	A	248	THR	0	-0.018	-0.008	32.249	0.169	0.169	0.000	0.000	0.000	0.000
221	A	249	ILE	0	0.033	0.008	26.505	-0.038	-0.038	0.000	0.000	0.000	0.000
222	A	250	PRO	0	0.001	0.007	27.549	-0.138	-0.138	0.000	0.000	0.000	0.000
223	A	251	SER	0	-0.046	-0.007	22.674	-0.126	-0.126	0.000	0.000	0.000	0.000
224	A	252	ILE	0	0.039	0.022	23.254	-0.648	-0.648	0.000	0.000	0.000	0.000
225	A	253	TYR	0	0.014	-0.006	21.204	0.143	0.143	0.000	0.000	0.000	0.000
226	A	254	PRO	0	0.002	0.006	22.308	-0.502	-0.502	0.000	0.000	0.000	0.000
227	A	255	ILE	0	0.000	0.000	17.357	-0.351	-0.351	0.000	0.000	0.000	0.000
228	A	256	GLY	0	0.003	0.017	19.867	-0.760	-0.760	0.000	0.000	0.000	0.000
229	A	257	PRO	0	0.025	0.001	22.428	0.355	0.355	0.000	0.000	0.000	0.000
230	A	258	LEU	0	0.044	0.003	18.426	-0.198	-0.198	0.000	0.000	0.000	0.000
231	A	259	PRO	0	-0.004	0.000	20.211	-0.582	-0.582	0.000	0.000	0.000	0.000
232	A	260	SER	0	0.029	0.007	21.937	-0.188	-0.188	0.000	0.000	0.000	0.000
233	A	261	LEU	0	0.008	0.021	16.805	-0.078	-0.078	0.000	0.000	0.000	0.000
234	A	262	LEU	0	-0.023	-0.006	16.332	-0.752	-0.752	0.000	0.000	0.000	0.000
235	A	263	LYS	1	0.819	0.903	18.275	11.719	11.719	0.000	0.000	0.000	0.000
236	A	264	GLN	0	-0.026	-0.013	20.322	0.763	0.763	0.000	0.000	0.000	0.000
237	A	265	THR	0	-0.037	-0.018	13.594	-0.633	-0.633	0.000	0.000	0.000	0.000
238	A	266	PRO	0	-0.006	-0.019	14.836	0.123	0.123	0.000	0.000	0.000	0.000
239	A	267	GLN	0	0.005	-0.006	13.090	-0.139	-0.139	0.000	0.000	0.000	0.000
240	A	268	ILE	0	0.026	0.029	13.774	-0.984	-0.984	0.000	0.000	0.000	0.000
241	A	269	HIS	0	-0.018	-0.027	14.449	-0.366	-0.366	0.000	0.000	0.000	0.000
242	A	270	GLN	0	-0.039	-0.009	9.399	2.137	2.137	0.000	0.000	0.000	0.000
243	A	271	LEU	0	0.020	0.016	8.838	-0.891	-0.891	0.000	0.000	0.000	0.000
244	A	272	ASP	-1	-0.844	-0.897	12.936	-17.346	-17.346	0.000	0.000	0.000	0.000
245	A	273	SER	0	-0.077	-0.027	14.203	0.143	0.143	0.000	0.000	0.000	0.000
246	A	283	THR	0	-0.055	-0.044	31.558	-0.192	-0.192	0.000	0.000	0.000	0.000
247	A	284	GLU	-1	-0.860	-0.925	33.054	-8.108	-8.108	0.000	0.000	0.000	0.000
248	A	285	CYS	0	-0.044	-0.021	34.466	0.170	0.170	0.000	0.000	0.000	0.000
249	A	286	LEU	0	-0.021	-0.020	30.382	0.030	0.030	0.000	0.000	0.000	0.000
250	A	287	ASP	-1	-0.848	-0.931	35.129	-8.877	-8.877	0.000	0.000	0.000	0.000
251	A	288	TRP	0	0.029	0.024	37.753	0.168	0.168	0.000	0.000	0.000	0.000
252	A	289	LEU	0	-0.019	-0.017	35.657	0.180	0.180	0.000	0.000	0.000	0.000
253	A	290	GLU	-1	-0.915	-0.939	36.332	-8.712	-8.712	0.000	0.000	0.000	0.000
254	A	291	SER	0	-0.070	-0.030	39.472	0.193	0.193	0.000	0.000	0.000	0.000
255	A	292	LYS	1	0.808	0.914	42.215	7.492	7.492	0.000	0.000	0.000	0.000
256	A	293	GLU	-1	-0.857	-0.930	42.516	-7.087	-7.087	0.000	0.000	0.000	0.000
257	A	294	PRO	0	-0.009	0.004	41.219	-0.130	-0.130	0.000	0.000	0.000	0.000
258	A	295	GLY	0	-0.049	-0.023	40.934	0.177	0.177	0.000	0.000	0.000	0.000
259	A	296	SER	0	-0.053	-0.045	42.268	0.108	0.108	0.000	0.000	0.000	0.000
260	A	297	VAL	0	-0.007	-0.003	40.698	0.164	0.164	0.000	0.000	0.000	0.000
261	A	298	VAL	0	-0.019	-0.008	41.276	-0.153	-0.153	0.000	0.000	0.000	0.000
262	A	299	TYR	0	0.015	-0.015	32.304	0.016	0.016	0.000	0.000	0.000	0.000
263	A	300	VAL	0	0.005	-0.003	38.378	0.054	0.054	0.000	0.000	0.000	0.000
264	A	301	ASN	0	0.024	0.007	32.312	0.015	0.015	0.000	0.000	0.000	0.000
265	A	302	PHE	0	0.025	0.013	35.613	-0.092	-0.092	0.000	0.000	0.000	0.000
266	A	303	GLY	0	-0.007	0.004	32.893	-0.086	-0.086	0.000	0.000	0.000	0.000
267	A	304	SER	0	0.014	-0.009	32.488	0.155	0.155	0.000	0.000	0.000	0.000
268	A	305	THR	0	-0.076	-0.038	31.027	0.059	0.059	0.000	0.000	0.000	0.000
269	A	306	THR	0	-0.009	0.001	33.710	0.136	0.136	0.000	0.000	0.000	0.000
270	A	307	VAL	0	-0.007	0.008	37.489	-0.060	-0.060	0.000	0.000	0.000	0.000
271	A	308	MET	0	-0.016	0.013	40.551	0.168	0.168	0.000	0.000	0.000	0.000
272	A	309	THR	0	0.032	0.005	43.551	0.056	0.056	0.000	0.000	0.000	0.000
273	A	310	PRO	0	0.030	0.001	47.257	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	311	GLU	-1	-0.874	-0.928	49.116	-6.129	-6.129	0.000	0.000	0.000	0.000
275	A	312	GLN	0	0.079	0.033	46.456	-0.065	-0.065	0.000	0.000	0.000	0.000
276	A	313	LEU	0	0.004	0.014	44.325	-0.036	-0.036	0.000	0.000	0.000	0.000
277	A	314	LEU	0	0.021	0.012	47.253	-0.002	-0.002	0.000	0.000	0.000	0.000
278	A	315	GLU	-1	-0.795	-0.863	50.116	-5.986	-5.986	0.000	0.000	0.000	0.000
279	A	316	PHE	0	0.018	-0.011	43.805	-0.007	-0.007	0.000	0.000	0.000	0.000
280	A	317	ALA	0	0.000	0.010	47.395	-0.017	-0.017	0.000	0.000	0.000	0.000
281	A	318	TRP	0	0.028	-0.007	48.534	0.058	0.058	0.000	0.000	0.000	0.000
282	A	319	GLY	0	0.021	0.015	49.845	0.106	0.106	0.000	0.000	0.000	0.000
283	A	320	LEU	0	-0.038	-0.017	44.004	0.017	0.017	0.000	0.000	0.000	0.000
284	A	321	ALA	0	0.014	0.029	48.129	0.017	0.017	0.000	0.000	0.000	0.000
285	A	322	ASN	0	0.013	-0.014	51.202	0.073	0.073	0.000	0.000	0.000	0.000
286	A	323	CYS	0	-0.106	-0.031	48.728	0.056	0.056	0.000	0.000	0.000	0.000
287	A	324	LYS	1	0.790	0.876	51.318	5.917	5.917	0.000	0.000	0.000	0.000
288	A	325	LYS	1	0.925	0.947	47.071	6.386	6.386	0.000	0.000	0.000	0.000
289	A	326	SER	0	0.062	0.032	44.529	0.007	0.007	0.000	0.000	0.000	0.000
290	A	327	PHE	0	-0.028	-0.016	42.886	-0.111	-0.111	0.000	0.000	0.000	0.000
291	A	328	LEU	0	0.029	0.023	36.071	0.003	0.003	0.000	0.000	0.000	0.000
292	A	329	TRP	0	-0.023	-0.026	39.302	-0.061	-0.061	0.000	0.000	0.000	0.000
293	A	330	ILE	0	-0.031	-0.018	33.626	-0.006	-0.006	0.000	0.000	0.000	0.000
294	A	331	ILE	0	-0.006	-0.011	37.073	-0.035	-0.035	0.000	0.000	0.000	0.000
295	A	332	ARG	1	0.899	0.941	33.150	9.310	9.310	0.000	0.000	0.000	0.000
296	A	333	PRO	0	-0.008	0.006	39.634	0.026	0.026	0.000	0.000	0.000	0.000
297	A	334	ASP	-1	-0.872	-0.946	39.862	-7.990	-7.990	0.000	0.000	0.000	0.000
298	A	335	LEU	0	-0.025	-0.012	36.609	0.001	0.001	0.000	0.000	0.000	0.000
299	A	336	VAL	0	-0.011	0.012	41.270	0.018	0.018	0.000	0.000	0.000	0.000
300	A	337	ILE	0	0.028	0.012	44.278	0.108	0.108	0.000	0.000	0.000	0.000
301	A	338	GLY	0	0.018	0.005	47.476	0.105	0.105	0.000	0.000	0.000	0.000
302	A	339	GLY	0	0.005	-0.018	46.454	0.098	0.098	0.000	0.000	0.000	0.000
303	A	340	SER	0	0.011	-0.010	46.469	0.047	0.047	0.000	0.000	0.000	0.000
304	A	341	VAL	0	-0.009	-0.002	47.712	0.054	0.054	0.000	0.000	0.000	0.000
305	A	342	ILE	0	-0.031	-0.006	48.841	0.127	0.127	0.000	0.000	0.000	0.000
306	A	343	PHE	0	-0.052	-0.017	44.761	0.018	0.018	0.000	0.000	0.000	0.000
307	A	344	SER	0	0.019	-0.010	49.667	-0.030	-0.030	0.000	0.000	0.000	0.000
308	A	345	SER	0	0.044	0.019	52.769	-0.120	-0.120	0.000	0.000	0.000	0.000
309	A	346	GLU	-1	-0.852	-0.897	54.936	-5.714	-5.714	0.000	0.000	0.000	0.000
310	A	347	PHE	0	0.010	0.003	47.698	-0.022	-0.022	0.000	0.000	0.000	0.000
311	A	348	THR	0	-0.014	-0.024	49.666	-0.103	-0.103	0.000	0.000	0.000	0.000
312	A	349	ASN	0	-0.072	-0.052	51.551	-0.025	-0.025	0.000	0.000	0.000	0.000
313	A	350	GLU	-1	-0.801	-0.857	53.168	-5.959	-5.959	0.000	0.000	0.000	0.000
314	A	351	ILE	0	-0.002	0.002	47.124	-0.025	-0.025	0.000	0.000	0.000	0.000
315	A	352	ALA	0	-0.003	0.019	49.441	-0.136	-0.136	0.000	0.000	0.000	0.000
316	A	353	ASP	-1	-0.854	-0.906	49.852	-6.325	-6.325	0.000	0.000	0.000	0.000
317	A	354	ARG	1	0.686	0.813	47.848	6.219	6.219	0.000	0.000	0.000	0.000
318	A	355	GLY	0	0.013	0.005	45.276	-0.162	-0.162	0.000	0.000	0.000	0.000
319	A	356	LEU	0	-0.008	0.010	39.433	0.019	0.019	0.000	0.000	0.000	0.000
320	A	357	ILE	0	0.003	-0.005	41.260	-0.104	-0.104	0.000	0.000	0.000	0.000
321	A	358	ALA	0	0.038	0.017	36.742	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	359	SER	0	0.034	0.013	35.909	-0.060	-0.060	0.000	0.000	0.000	0.000
323	A	360	TRP	0	-0.017	-0.023	26.631	-0.132	-0.132	0.000	0.000	0.000	0.000
324	A	361	CYS	0	0.032	0.034	31.396	0.239	0.239	0.000	0.000	0.000	0.000
325	A	362	PRO	0	0.024	0.017	27.531	-0.302	-0.302	0.000	0.000	0.000	0.000
326	A	363	GLN	0	0.045	0.022	28.217	0.390	0.390	0.000	0.000	0.000	0.000
327	A	364	ASP	-1	-0.902	-0.946	25.459	-12.356	-12.356	0.000	0.000	0.000	0.000
328	A	365	LYS	1	0.965	0.976	26.278	11.684	11.684	0.000	0.000	0.000	0.000
329	A	366	VAL	0	-0.009	0.007	29.128	0.302	0.302	0.000	0.000	0.000	0.000
330	A	367	LEU	0	-0.005	-0.008	29.785	0.261	0.261	0.000	0.000	0.000	0.000
331	A	368	ASN	0	-0.049	-0.042	27.393	0.340	0.340	0.000	0.000	0.000	0.000
332	A	369	HIS	0	-0.013	0.018	31.412	0.126	0.126	0.000	0.000	0.000	0.000
333	A	370	PRO	0	0.032	0.008	34.280	0.153	0.153	0.000	0.000	0.000	0.000
334	A	371	SER	0	0.003	-0.004	37.206	0.238	0.238	0.000	0.000	0.000	0.000
335	A	372	ILE	0	-0.052	-0.017	35.910	0.221	0.221	0.000	0.000	0.000	0.000
336	A	373	GLY	0	0.003	-0.003	38.690	-0.059	-0.059	0.000	0.000	0.000	0.000
337	A	374	GLY	0	-0.057	-0.041	39.341	0.041	0.041	0.000	0.000	0.000	0.000
338	A	375	PHE	0	-0.033	-0.020	32.511	-0.054	-0.054	0.000	0.000	0.000	0.000
339	A	376	LEU	0	-0.009	-0.002	38.036	0.046	0.046	0.000	0.000	0.000	0.000
340	A	377	THR	0	0.039	0.010	34.835	-0.212	-0.212	0.000	0.000	0.000	0.000
341	A	378	HIS	1	0.848	0.913	35.718	8.769	8.769	0.000	0.000	0.000	0.000
342	A	379	CYS	0	-0.032	0.005	34.797	-0.014	-0.014	0.000	0.000	0.000	0.000
343	A	380	GLY	0	0.131	0.071	32.458	0.117	0.117	0.000	0.000	0.000	0.000
344	A	381	TRP	0	-0.009	0.007	26.304	0.005	0.005	0.000	0.000	0.000	0.000
345	A	382	ASN	0	-0.042	-0.017	24.518	-0.614	-0.614	0.000	0.000	0.000	0.000
346	A	383	SER	0	0.016	0.009	27.264	-0.053	-0.053	0.000	0.000	0.000	0.000
347	A	384	THR	0	-0.024	-0.037	30.285	0.210	0.210	0.000	0.000	0.000	0.000
348	A	385	THR	0	-0.006	-0.009	26.738	-0.102	-0.102	0.000	0.000	0.000	0.000
349	A	386	GLU	-1	-0.849	-0.915	25.093	-12.624	-12.624	0.000	0.000	0.000	0.000
350	A	387	SER	0	0.022	-0.006	28.180	0.103	0.103	0.000	0.000	0.000	0.000
351	A	388	ILE	0	-0.020	-0.003	30.250	0.191	0.191	0.000	0.000	0.000	0.000
352	A	389	CYS	0	-0.072	-0.035	26.554	-0.110	-0.110	0.000	0.000	0.000	0.000
353	A	390	ALA	0	0.016	0.020	28.805	-0.015	-0.015	0.000	0.000	0.000	0.000
354	A	391	GLY	0	0.007	0.017	31.103	0.241	0.241	0.000	0.000	0.000	0.000
355	A	392	VAL	0	-0.059	-0.018	34.145	0.394	0.394	0.000	0.000	0.000	0.000
356	A	393	PRO	0	0.002	0.015	36.035	-0.138	-0.138	0.000	0.000	0.000	0.000
357	A	394	MET	0	-0.034	-0.005	34.248	-0.132	-0.132	0.000	0.000	0.000	0.000
358	A	395	LEU	0	-0.020	-0.014	38.885	0.237	0.237	0.000	0.000	0.000	0.000
359	A	397	TRP	0	0.004	-0.001	40.275	0.098	0.098	0.000	0.000	0.000	0.000
360	A	398	PRO	0	-0.001	0.011	39.179	-0.173	-0.173	0.000	0.000	0.000	0.000
361	A	399	PHE	0	-0.037	-0.019	38.022	0.186	0.186	0.000	0.000	0.000	0.000
362	A	400	PHE	0	0.009	-0.006	33.420	0.076	0.076	0.000	0.000	0.000	0.000
363	A	401	ALA	0	0.030	0.016	33.676	-0.219	-0.219	0.000	0.000	0.000	0.000
364	A	402	ASP	-1	-0.754	-0.877	31.346	-10.106	-10.106	0.000	0.000	0.000	0.000
365	A	403	GLN	0	0.003	0.012	33.959	0.320	0.320	0.000	0.000	0.000	0.000
366	A	404	PRO	0	-0.023	-0.006	36.584	0.127	0.127	0.000	0.000	0.000	0.000
367	A	405	THR	0	-0.010	-0.017	35.409	0.107	0.107	0.000	0.000	0.000	0.000
368	A	406	ASP	-1	-0.771	-0.868	32.810	-10.027	-10.027	0.000	0.000	0.000	0.000
369	A	407	CYS	0	-0.081	-0.042	35.954	0.142	0.142	0.000	0.000	0.000	0.000
370	A	408	ARG	1	0.860	0.932	39.428	7.519	7.519	0.000	0.000	0.000	0.000
371	A	409	PHE	0	0.037	0.011	36.524	0.157	0.157	0.000	0.000	0.000	0.000
372	A	410	ILE	0	-0.011	-0.012	35.624	0.115	0.115	0.000	0.000	0.000	0.000
373	A	411	CYS	0	-0.054	-0.019	39.043	0.137	0.137	0.000	0.000	0.000	0.000
374	A	412	ASN	0	-0.062	-0.028	42.217	0.161	0.161	0.000	0.000	0.000	0.000
375	A	413	GLU	-1	-0.846	-0.891	38.892	-8.091	-8.091	0.000	0.000	0.000	0.000
376	A	414	TRP	0	-0.011	-0.027	33.682	-0.057	-0.057	0.000	0.000	0.000	0.000
377	A	415	GLU	-1	-0.900	-0.924	39.117	-7.205	-7.205	0.000	0.000	0.000	0.000
378	A	416	ILE	0	0.004	-0.011	35.731	0.059	0.059	0.000	0.000	0.000	0.000
379	A	417	GLY	0	0.060	-0.002	39.826	-0.140	-0.140	0.000	0.000	0.000	0.000
380	A	418	MET	0	-0.045	-0.026	41.677	0.224	0.224	0.000	0.000	0.000	0.000
381	A	419	GLU	-1	-0.717	-0.848	43.388	-7.543	-7.543	0.000	0.000	0.000	0.000
382	A	420	ILE	0	-0.068	-0.025	43.663	0.174	0.174	0.000	0.000	0.000	0.000
383	A	421	ASP	-1	-0.766	-0.873	45.768	-6.619	-6.619	0.000	0.000	0.000	0.000
384	A	422	THR	0	0.069	0.020	45.554	-0.020	-0.020	0.000	0.000	0.000	0.000
385	A	423	ASN	0	-0.078	-0.054	47.223	-0.034	-0.034	0.000	0.000	0.000	0.000
386	A	424	VAL	0	-0.043	-0.008	46.976	0.147	0.147	0.000	0.000	0.000	0.000
387	A	425	LYS	1	0.873	0.924	49.781	6.251	6.251	0.000	0.000	0.000	0.000
388	A	426	ARG	1	0.875	0.898	51.593	5.907	5.907	0.000	0.000	0.000	0.000
389	A	427	GLU	-1	-0.892	-0.927	52.572	-5.650	-5.650	0.000	0.000	0.000	0.000
390	A	428	GLU	-1	-0.892	-0.954	52.422	-6.099	-6.099	0.000	0.000	0.000	0.000
391	A	429	LEU	0	0.003	0.007	45.957	-0.093	-0.093	0.000	0.000	0.000	0.000
392	A	430	ALA	0	0.018	0.012	49.043	-0.107	-0.107	0.000	0.000	0.000	0.000
393	A	431	LYS	1	0.861	0.920	51.116	5.673	5.673	0.000	0.000	0.000	0.000
394	A	432	LEU	0	0.012	0.005	47.525	-0.033	-0.033	0.000	0.000	0.000	0.000
395	A	433	ILE	0	0.036	0.012	45.255	-0.123	-0.123	0.000	0.000	0.000	0.000
396	A	434	ASN	0	-0.058	-0.025	47.315	-0.028	-0.028	0.000	0.000	0.000	0.000
397	A	435	GLU	-1	-0.793	-0.897	48.643	-6.395	-6.395	0.000	0.000	0.000	0.000
398	A	436	VAL	0	-0.017	-0.013	42.549	-0.041	-0.041	0.000	0.000	0.000	0.000
399	A	437	ILE	0	-0.039	-0.006	42.996	-0.047	-0.047	0.000	0.000	0.000	0.000
400	A	438	ALA	0	-0.004	-0.005	46.224	0.038	0.038	0.000	0.000	0.000	0.000
401	A	439	GLY	0	-0.021	0.005	49.649	0.124	0.124	0.000	0.000	0.000	0.000
402	A	440	ASP	-1	-0.846	-0.932	49.650	-6.351	-6.351	0.000	0.000	0.000	0.000
403	A	441	LYS	1	0.854	0.925	47.796	6.295	6.295	0.000	0.000	0.000	0.000
404	A	442	GLY	0	0.068	0.047	45.239	-0.155	-0.155	0.000	0.000	0.000	0.000
405	A	443	LYS	1	0.859	0.927	44.294	6.311	6.311	0.000	0.000	0.000	0.000
406	A	444	LYS	1	0.848	0.920	44.464	6.363	6.363	0.000	0.000	0.000	0.000
407	A	445	MET	0	-0.004	0.026	41.917	-0.156	-0.156	0.000	0.000	0.000	0.000
408	A	446	LYS	1	0.906	0.936	37.374	8.307	8.307	0.000	0.000	0.000	0.000
409	A	447	GLN	0	-0.036	-0.015	39.500	-0.192	-0.192	0.000	0.000	0.000	0.000
410	A	448	LYS	1	0.851	0.912	39.322	7.476	7.476	0.000	0.000	0.000	0.000
411	A	449	ALA	0	0.016	0.015	36.287	-0.271	-0.271	0.000	0.000	0.000	0.000
412	A	450	MET	0	-0.001	-0.002	34.912	-0.404	-0.404	0.000	0.000	0.000	0.000
413	A	451	GLU	-1	-0.842	-0.901	34.862	-8.474	-8.474	0.000	0.000	0.000	0.000
414	A	452	LEU	0	-0.028	-0.012	33.079	-0.265	-0.265	0.000	0.000	0.000	0.000
415	A	453	LYS	1	0.870	0.927	29.307	10.464	10.464	0.000	0.000	0.000	0.000
416	A	454	LYS	1	0.857	0.939	29.959	8.985	8.985	0.000	0.000	0.000	0.000
417	A	455	LYS	1	0.888	0.920	30.108	8.645	8.645	0.000	0.000	0.000	0.000
418	A	456	ALA	0	0.027	0.034	27.315	-0.372	-0.372	0.000	0.000	0.000	0.000
419	A	457	GLU	-1	-0.817	-0.881	25.621	-12.231	-12.231	0.000	0.000	0.000	0.000
420	A	458	GLU	-1	-0.889	-0.955	25.346	-10.567	-10.567	0.000	0.000	0.000	0.000
421	A	459	ASN	0	-0.038	-0.038	25.146	-0.505	-0.505	0.000	0.000	0.000	0.000
422	A	460	THR	0	-0.061	-0.047	21.449	-0.595	-0.595	0.000	0.000	0.000	0.000
423	A	461	ARG	1	0.926	0.966	20.897	11.291	11.291	0.000	0.000	0.000	0.000
424	A	462	PRO	0	-0.018	-0.027	19.656	0.270	0.270	0.000	0.000	0.000	0.000
425	A	463	GLY	0	0.014	0.012	21.939	0.525	0.525	0.000	0.000	0.000	0.000
426	A	464	GLY	0	0.015	0.029	23.816	0.486	0.486	0.000	0.000	0.000	0.000
427	A	465	CYS	0	-0.001	-0.010	23.039	-0.475	-0.475	0.000	0.000	0.000	0.000
428	A	466	SER	0	0.005	-0.003	21.917	-0.380	-0.380	0.000	0.000	0.000	0.000
429	A	467	TYR	0	0.009	0.006	16.613	-0.952	-0.952	0.000	0.000	0.000	0.000
430	A	468	MET	0	-0.054	-0.029	18.091	-0.899	-0.899	0.000	0.000	0.000	0.000
431	A	469	ASN	0	-0.004	-0.007	19.127	-0.449	-0.449	0.000	0.000	0.000	0.000
432	A	470	LEU	0	0.019	0.013	13.433	-0.561	-0.561	0.000	0.000	0.000	0.000
433	A	471	ASN	0	-0.010	-0.002	14.430	-2.364	-2.364	0.000	0.000	0.000	0.000
434	A	472	LYS	1	0.881	0.945	15.070	13.556	13.556	0.000	0.000	0.000	0.000
435	A	473	VAL	0	0.037	0.015	15.572	-0.234	-0.234	0.000	0.000	0.000	0.000
436	A	474	ILE	0	0.009	0.002	10.194	-0.720	-0.720	0.000	0.000	0.000	0.000
437	A	475	LYS	1	0.829	0.896	11.992	16.851	16.851	0.000	0.000	0.000	0.000
438	A	476	ASP	-1	-0.854	-0.903	13.398	-15.338	-15.338	0.000	0.000	0.000	0.000
439	A	477	VAL	0	-0.012	0.006	14.278	0.791	0.791	0.000	0.000	0.000	0.000
440	A	478	LEU	0	-0.004	0.002	10.255	-0.361	-0.361	0.000	0.000	0.000	0.000
441	A	479	LEU	0	-0.051	-0.018	6.680	-2.545	-2.545	0.000	0.000	0.000	0.000
442	A	480	LYS	1	0.985	1.002	5.911	27.026	27.026	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:LYS)