FMO DATABASE

FMODB ID: JQJV9

Calculation Name: 4CP6-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4CP6

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

Base Structure: X-ray

Registration Date: 2023-09-24

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	OptH
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	405
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6570764.803645
FMO2-HF: Nuclear repulsion	6416222.882739
FMO2-HF: Total energy	-154541.920906
FMO2-MP2: Total energy	-155005.850595

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:38:THR)

Summations of interaction energy for fragment #1(A:38:THR)

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.
-11.905	-5.874	6.273	-4.336	-7.965	0.005

Interaction energy analysis for fragmet #1(A:38:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : -0.005

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	40	VAL	0	0.078	0.035	3.888	-2.681	-1.381	-0.010	-0.665	-0.624	0.002
4	A	41	GLY	0	-0.021	-0.011	6.925	0.513	0.513	0.000	0.000	0.000	0.000
5	A	42	SER	0	-0.064	-0.039	2.616	-1.943	-0.038	0.672	-1.138	-1.439	-0.012
6	A	43	ILE	0	-0.003	-0.007	4.555	0.243	0.299	-0.001	-0.011	-0.044	0.000
7	A	44	ILE	0	-0.001	0.007	3.352	-0.584	-0.205	0.014	-0.079	-0.314	0.000
8	A	45	GLN	0	0.017	-0.005	6.664	0.103	0.103	0.000	0.000	0.000	0.000
9	A	46	GLN	0	-0.023	-0.023	8.850	0.038	0.038	0.000	0.000	0.000	0.000
10	A	47	ASN	0	0.018	0.003	12.405	-0.011	-0.011	0.000	0.000	0.000	0.000
11	A	48	ASN	0	-0.002	0.000	15.511	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	49	ILE	0	0.073	0.063	13.777	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	50	LYS	1	0.896	0.949	11.224	0.491	0.491	0.000	0.000	0.000	0.000
14	A	51	TYR	0	0.069	0.026	8.470	0.121	0.121	0.000	0.000	0.000	0.000
15	A	52	LYS	1	0.925	0.976	7.666	0.884	0.884	0.000	0.000	0.000	0.000
16	A	53	VAL	0	-0.033	-0.010	3.128	0.216	0.619	0.048	-0.122	-0.329	0.000
17	A	54	LEU	0	-0.046	-0.015	6.575	0.123	0.123	0.000	0.000	0.000	0.000
18	A	55	THR	0	-0.012	-0.026	8.175	0.172	0.172	0.000	0.000	0.000	0.000
19	A	56	VAL	0	-0.031	-0.039	3.056	-1.088	-0.507	0.030	-0.200	-0.410	0.000
20	A	57	GLU	-1	-0.921	-0.943	6.215	0.102	0.102	0.000	0.000	0.000	0.000
21	A	58	GLY	0	0.017	0.019	7.579	0.119	0.119	0.000	0.000	0.000	0.000
22	A	59	ASN	0	-0.028	-0.030	6.261	0.910	0.910	0.000	0.000	0.000	0.000
23	A	60	ILE	0	0.036	0.019	7.782	0.083	0.083	0.000	0.000	0.000	0.000
24	A	61	GLY	0	0.058	0.021	6.128	-0.247	-0.247	0.000	0.000	0.000	0.000
25	A	62	THR	0	-0.022	0.022	7.188	0.217	0.217	0.000	0.000	0.000	0.000
26	A	63	VAL	0	0.013	0.005	7.014	-0.526	-0.526	0.000	0.000	0.000	0.000
27	A	64	GLN	0	0.015	0.030	9.519	0.245	0.245	0.000	0.000	0.000	0.000
28	A	65	VAL	0	0.012	-0.004	11.361	-0.116	-0.116	0.000	0.000	0.000	0.000
29	A	66	GLY	0	0.090	0.031	13.193	0.055	0.055	0.000	0.000	0.000	0.000
30	A	67	ASN	0	-0.013	-0.020	12.391	-0.074	-0.074	0.000	0.000	0.000	0.000
31	A	68	GLY	0	-0.013	-0.003	13.410	-0.052	-0.052	0.000	0.000	0.000	0.000
32	A	69	VAL	0	-0.068	-0.028	15.975	0.043	0.043	0.000	0.000	0.000	0.000
33	A	70	THR	0	0.002	-0.014	17.567	0.032	0.032	0.000	0.000	0.000	0.000
34	A	71	PRO	0	-0.003	0.009	18.355	-0.044	-0.044	0.000	0.000	0.000	0.000
35	A	72	VAL	0	-0.082	-0.045	17.066	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	73	GLU	-1	-0.964	-0.965	19.412	-0.181	-0.181	0.000	0.000	0.000	0.000
37	A	74	PHE	0	-0.034	-0.022	21.342	0.000	0.000	0.000	0.000	0.000	0.000
38	A	75	GLU	-1	-0.900	-0.962	22.510	-0.097	-0.097	0.000	0.000	0.000	0.000
39	A	76	ALA	0	0.036	0.005	25.702	0.004	0.004	0.000	0.000	0.000	0.000
40	A	77	GLY	0	-0.019	-0.009	28.950	0.004	0.004	0.000	0.000	0.000	0.000
41	A	78	GLN	0	0.037	0.003	22.363	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	79	ASP	-1	-0.841	-0.918	27.988	-0.103	-0.103	0.000	0.000	0.000	0.000
43	A	80	GLY	0	-0.019	-0.013	30.449	0.009	0.009	0.000	0.000	0.000	0.000
44	A	81	LYS	1	0.825	0.920	29.975	0.072	0.072	0.000	0.000	0.000	0.000
45	A	82	PRO	0	0.000	0.001	29.315	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	83	PHE	0	0.023	0.024	19.608	0.002	0.002	0.000	0.000	0.000	0.000
47	A	84	THR	0	0.002	0.001	21.800	0.000	0.000	0.000	0.000	0.000	0.000
48	A	85	ILE	0	-0.024	0.000	17.872	-0.007	-0.007	0.000	0.000	0.000	0.000
49	A	86	PRO	0	-0.004	-0.005	15.364	0.016	0.016	0.000	0.000	0.000	0.000
50	A	87	THR	0	0.036	-0.003	16.130	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	88	LYS	1	0.952	0.978	12.285	-0.262	-0.262	0.000	0.000	0.000	0.000
52	A	89	ILE	0	0.006	0.018	7.419	-0.018	-0.018	0.000	0.000	0.000	0.000
53	A	90	THR	0	0.015	0.008	8.390	0.050	0.050	0.000	0.000	0.000	0.000
54	A	91	VAL	0	-0.014	-0.013	4.003	-0.538	-0.350	0.000	-0.022	-0.166	0.000
55	A	92	GLY	0	-0.011	0.000	6.016	0.873	0.873	0.000	0.000	0.000	0.000
56	A	93	ASP	-1	-0.892	-0.945	7.758	0.868	0.868	0.000	0.000	0.000	0.000
57	A	94	LYS	1	0.880	0.959	2.312	-8.562	-7.456	3.198	-1.250	-3.053	0.013
58	A	95	VAL	0	-0.001	-0.009	6.542	-0.266	-0.266	0.000	0.000	0.000	0.000
59	A	96	PHE	0	-0.025	-0.014	2.035	-0.984	-0.871	2.322	-0.849	-1.586	0.002
60	A	97	THR	0	0.012	0.004	8.059	0.037	0.037	0.000	0.000	0.000	0.000
61	A	98	VAL	0	-0.001	-0.005	11.105	-0.167	-0.167	0.000	0.000	0.000	0.000
62	A	99	THR	0	0.047	0.021	13.012	0.038	0.038	0.000	0.000	0.000	0.000
63	A	100	GLU	-1	-0.918	-0.946	14.618	-0.506	-0.506	0.000	0.000	0.000	0.000
64	A	101	VAL	0	0.022	0.019	15.537	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	102	ALA	0	-0.014	-0.007	14.870	0.009	0.009	0.000	0.000	0.000	0.000
66	A	103	SER	0	0.015	-0.006	16.933	0.040	0.040	0.000	0.000	0.000	0.000
67	A	104	GLN	0	0.013	0.012	18.962	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	105	ALA	0	-0.005	0.027	17.506	0.015	0.015	0.000	0.000	0.000	0.000
69	A	106	PHE	0	0.043	0.012	18.427	0.009	0.009	0.000	0.000	0.000	0.000
70	A	107	SER	0	-0.031	0.008	22.371	0.028	0.028	0.000	0.000	0.000	0.000
71	A	108	TYR	0	-0.041	-0.022	24.850	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	109	TYR	0	-0.048	-0.053	24.979	0.009	0.009	0.000	0.000	0.000	0.000
73	A	110	PRO	0	-0.008	0.000	28.986	0.000	0.000	0.000	0.000	0.000	0.000
74	A	111	ASP	-1	-0.801	-0.891	28.792	-0.157	-0.157	0.000	0.000	0.000	0.000
75	A	112	GLU	-1	-0.943	-0.976	30.970	-0.127	-0.127	0.000	0.000	0.000	0.000
76	A	113	THR	0	-0.078	-0.054	32.138	0.011	0.011	0.000	0.000	0.000	0.000
77	A	114	GLY	0	-0.030	-0.011	34.181	0.008	0.008	0.000	0.000	0.000	0.000
78	A	115	ARG	1	0.898	0.965	28.093	0.135	0.135	0.000	0.000	0.000	0.000
79	A	116	ILE	0	-0.002	-0.012	32.194	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	117	VAL	0	-0.019	0.007	27.353	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	118	TYR	0	-0.037	-0.024	27.304	0.005	0.005	0.000	0.000	0.000	0.000
82	A	119	TYR	0	-0.025	-0.050	25.413	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	120	PRO	0	0.001	0.030	25.335	0.012	0.012	0.000	0.000	0.000	0.000
84	A	121	SER	0	-0.005	-0.001	28.540	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	122	SER	0	-0.038	-0.016	29.779	0.003	0.003	0.000	0.000	0.000	0.000
86	A	123	ILE	0	0.044	0.013	23.695	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	124	THR	0	0.005	0.014	24.826	0.004	0.004	0.000	0.000	0.000	0.000
88	A	125	ILE	0	-0.045	-0.029	21.871	-0.016	-0.016	0.000	0.000	0.000	0.000
89	A	126	PRO	0	0.030	0.026	18.821	0.013	0.013	0.000	0.000	0.000	0.000
90	A	127	SER	0	0.005	-0.008	21.333	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	128	SER	0	0.007	-0.003	16.252	0.005	0.005	0.000	0.000	0.000	0.000
92	A	129	ILE	0	-0.071	-0.021	16.952	-0.045	-0.045	0.000	0.000	0.000	0.000
93	A	130	LYS	1	0.989	0.994	18.259	0.220	0.220	0.000	0.000	0.000	0.000
94	A	131	LYS	1	0.917	0.971	18.666	0.399	0.399	0.000	0.000	0.000	0.000
95	A	132	ILE	0	0.019	0.019	19.523	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	133	GLN	0	-0.026	-0.031	15.434	0.042	0.042	0.000	0.000	0.000	0.000
97	A	134	LYS	1	1.011	1.011	21.068	0.322	0.322	0.000	0.000	0.000	0.000
98	A	135	LYS	1	0.952	0.969	22.727	0.177	0.177	0.000	0.000	0.000	0.000
99	A	136	GLY	0	-0.017	0.010	21.574	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	137	PHE	0	-0.008	-0.018	22.460	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	138	HIS	0	-0.052	-0.032	25.360	0.019	0.019	0.000	0.000	0.000	0.000
102	A	139	GLY	0	0.050	0.013	27.606	-0.005	-0.005	0.000	0.000	0.000	0.000
103	A	140	SER	0	-0.048	-0.027	27.506	0.012	0.012	0.000	0.000	0.000	0.000
104	A	141	LYS	1	1.004	1.001	29.156	0.117	0.117	0.000	0.000	0.000	0.000
105	A	142	ALA	0	-0.044	-0.002	28.773	0.010	0.010	0.000	0.000	0.000	0.000
106	A	143	LYS	1	0.901	0.956	30.858	0.091	0.091	0.000	0.000	0.000	0.000
107	A	144	THR	0	-0.017	-0.008	32.135	0.003	0.003	0.000	0.000	0.000	0.000
108	A	145	ILE	0	0.021	0.006	26.834	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	146	ILE	0	-0.004	0.007	28.530	0.006	0.006	0.000	0.000	0.000	0.000
110	A	147	PHE	0	0.031	0.002	25.472	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	148	ASP	-1	-0.840	-0.914	23.878	-0.051	-0.051	0.000	0.000	0.000	0.000
112	A	149	LYS	1	0.928	0.943	26.671	0.019	0.019	0.000	0.000	0.000	0.000
113	A	150	GLY	0	-0.022	-0.016	26.111	0.002	0.002	0.000	0.000	0.000	0.000
114	A	151	SER	0	0.004	0.008	24.301	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	152	GLN	0	0.011	0.003	18.951	0.022	0.022	0.000	0.000	0.000	0.000
116	A	153	LEU	0	-0.035	-0.003	22.801	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	154	GLU	-1	-0.866	-0.930	23.174	-0.172	-0.172	0.000	0.000	0.000	0.000
118	A	155	LYS	1	0.936	0.974	23.112	0.235	0.235	0.000	0.000	0.000	0.000
119	A	156	ILE	0	0.011	0.012	23.953	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	157	GLU	-1	-0.913	-0.973	23.136	-0.226	-0.226	0.000	0.000	0.000	0.000
121	A	158	ASP	-1	-0.860	-0.942	25.835	-0.184	-0.184	0.000	0.000	0.000	0.000
122	A	159	ARG	1	0.827	0.893	26.950	0.135	0.135	0.000	0.000	0.000	0.000
123	A	160	ALA	0	-0.041	-0.002	25.813	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	161	PHE	0	0.025	0.008	26.625	-0.008	-0.008	0.000	0.000	0.000	0.000
125	A	162	ASP	-1	-0.753	-0.855	29.538	-0.159	-0.159	0.000	0.000	0.000	0.000
126	A	163	PHE	0	-0.044	-0.038	31.294	-0.006	-0.006	0.000	0.000	0.000	0.000
127	A	164	SER	0	-0.034	0.004	31.187	0.003	0.003	0.000	0.000	0.000	0.000
128	A	165	GLU	-1	-0.931	-0.991	32.739	-0.094	-0.094	0.000	0.000	0.000	0.000
129	A	166	LEU	0	-0.033	0.001	31.504	0.006	0.006	0.000	0.000	0.000	0.000
130	A	167	GLU	-1	-0.954	-0.991	34.279	-0.069	-0.069	0.000	0.000	0.000	0.000
131	A	168	GLU	-1	-0.950	-0.988	35.830	-0.057	-0.057	0.000	0.000	0.000	0.000
132	A	169	ILE	0	-0.014	-0.007	29.714	-0.005	-0.005	0.000	0.000	0.000	0.000
133	A	170	GLU	-1	-0.885	-0.929	33.181	-0.058	-0.058	0.000	0.000	0.000	0.000
134	A	171	LEU	0	-0.046	-0.026	29.891	-0.006	-0.006	0.000	0.000	0.000	0.000
135	A	172	PRO	0	0.023	0.013	27.202	0.008	0.008	0.000	0.000	0.000	0.000
136	A	173	ALA	0	0.039	0.009	30.353	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	174	SER	0	-0.053	-0.044	26.277	0.004	0.004	0.000	0.000	0.000	0.000
138	A	175	LEU	0	-0.060	-0.019	27.510	-0.009	-0.009	0.000	0.000	0.000	0.000
139	A	176	GLU	-1	-0.890	-0.950	28.150	-0.115	-0.115	0.000	0.000	0.000	0.000
140	A	177	TYR	0	-0.031	-0.007	27.559	0.008	0.008	0.000	0.000	0.000	0.000
141	A	178	ILE	0	0.001	-0.003	28.714	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	179	GLY	0	0.065	0.022	29.246	0.007	0.007	0.000	0.000	0.000	0.000
143	A	180	THR	0	0.015	0.002	30.213	0.014	0.014	0.000	0.000	0.000	0.000
144	A	181	SER	0	-0.072	-0.040	31.408	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	182	ALA	0	-0.031	-0.004	30.322	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	183	PHE	0	0.070	0.023	31.036	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	184	SER	0	-0.002	0.019	33.698	0.009	0.009	0.000	0.000	0.000	0.000
148	A	185	PHE	0	0.033	-0.001	35.000	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	186	SER	0	0.016	0.040	34.463	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	187	GLN	0	-0.012	-0.028	36.598	0.007	0.007	0.000	0.000	0.000	0.000
151	A	188	LYS	1	0.960	0.984	38.447	0.077	0.077	0.000	0.000	0.000	0.000
152	A	189	LEU	0	0.007	0.026	35.816	0.003	0.003	0.000	0.000	0.000	0.000
153	A	190	LYS	1	0.957	0.973	38.807	0.060	0.060	0.000	0.000	0.000	0.000
154	A	191	LYS	1	0.902	0.956	39.623	0.059	0.059	0.000	0.000	0.000	0.000
155	A	192	LEU	0	0.041	0.027	34.710	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	193	THR	0	-0.067	-0.033	36.750	0.005	0.005	0.000	0.000	0.000	0.000
157	A	194	PHE	0	0.022	0.006	34.295	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	195	SER	0	0.003	-0.009	33.405	0.004	0.004	0.000	0.000	0.000	0.000
159	A	196	SER	0	-0.028	-0.011	35.440	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	197	SER	0	-0.013	-0.022	35.292	0.000	0.000	0.000	0.000	0.000	0.000
161	A	198	SER	0	-0.010	0.010	33.980	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	199	LYS	1	0.960	0.981	28.843	0.093	0.093	0.000	0.000	0.000	0.000
163	A	200	LEU	0	-0.022	0.005	32.273	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	201	GLU	-1	-0.857	-0.929	33.027	-0.095	-0.095	0.000	0.000	0.000	0.000
165	A	202	LEU	0	0.001	0.009	32.734	0.004	0.004	0.000	0.000	0.000	0.000
166	A	203	ILE	0	-0.006	-0.005	33.279	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	204	SER	0	0.030	0.007	33.019	0.010	0.010	0.000	0.000	0.000	0.000
168	A	205	HIS	0	-0.032	-0.026	35.026	0.003	0.003	0.000	0.000	0.000	0.000
169	A	206	GLU	-1	-0.910	-0.973	35.831	-0.114	-0.114	0.000	0.000	0.000	0.000
170	A	207	ALA	0	-0.023	-0.004	34.629	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	208	PHE	0	-0.001	-0.003	35.604	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	209	ALA	0	0.050	0.035	38.183	0.007	0.007	0.000	0.000	0.000	0.000
173	A	210	ASN	0	-0.056	-0.041	38.932	0.000	0.000	0.000	0.000	0.000	0.000
174	A	211	LEU	0	-0.001	0.004	37.881	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	212	SER	0	0.024	-0.011	41.645	0.002	0.002	0.000	0.000	0.000	0.000
176	A	213	ASN	0	-0.057	-0.046	42.651	0.007	0.007	0.000	0.000	0.000	0.000
177	A	214	LEU	0	0.030	0.048	40.179	0.002	0.002	0.000	0.000	0.000	0.000
178	A	215	GLU	-1	-0.883	-0.947	43.477	-0.050	-0.050	0.000	0.000	0.000	0.000
179	A	216	LYS	1	0.941	0.980	44.967	0.051	0.051	0.000	0.000	0.000	0.000
180	A	217	LEU	0	0.013	0.007	39.148	-0.003	-0.003	0.000	0.000	0.000	0.000
181	A	218	THR	0	0.021	0.008	41.937	0.003	0.003	0.000	0.000	0.000	0.000
182	A	219	LEU	0	-0.028	-0.015	39.985	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	220	PRO	0	0.035	0.017	36.892	0.004	0.004	0.000	0.000	0.000	0.000
184	A	221	LYS	1	0.948	0.975	40.008	0.048	0.048	0.000	0.000	0.000	0.000
185	A	222	SER	0	-0.040	-0.044	36.364	0.003	0.003	0.000	0.000	0.000	0.000
186	A	223	VAL	0	-0.059	-0.008	37.168	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	224	LYS	1	0.979	0.996	37.922	0.080	0.080	0.000	0.000	0.000	0.000
188	A	225	THR	0	-0.030	-0.018	37.044	0.004	0.004	0.000	0.000	0.000	0.000
189	A	226	LEU	0	-0.005	-0.002	37.844	-0.004	-0.004	0.000	0.000	0.000	0.000
190	A	227	GLY	0	0.000	0.004	38.151	0.002	0.002	0.000	0.000	0.000	0.000
191	A	228	SER	0	0.030	0.019	39.070	0.002	0.002	0.000	0.000	0.000	0.000
192	A	229	ASN	0	0.056	0.019	40.429	0.000	0.000	0.000	0.000	0.000	0.000
193	A	230	LEU	0	0.040	0.034	38.340	-0.003	-0.003	0.000	0.000	0.000	0.000
194	A	231	PHE	0	0.049	0.015	40.258	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	232	ARG	1	0.938	0.978	41.705	0.093	0.093	0.000	0.000	0.000	0.000
196	A	233	LEU	0	-0.049	-0.027	42.825	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	234	THR	0	-0.050	-0.016	42.238	0.000	0.000	0.000	0.000	0.000	0.000
198	A	235	THR	0	-0.041	-0.016	44.862	0.003	0.003	0.000	0.000	0.000	0.000
199	A	236	SER	0	-0.008	-0.015	45.135	0.002	0.002	0.000	0.000	0.000	0.000
200	A	237	LEU	0	-0.017	0.008	43.887	0.002	0.002	0.000	0.000	0.000	0.000
201	A	238	LYS	1	0.907	0.954	47.786	0.048	0.048	0.000	0.000	0.000	0.000
202	A	239	HIS	0	-0.082	-0.052	49.104	0.002	0.002	0.000	0.000	0.000	0.000
203	A	240	VAL	0	0.002	0.011	44.608	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	241	ASP	-1	-0.869	-0.901	46.165	-0.047	-0.047	0.000	0.000	0.000	0.000
205	A	242	VAL	0	-0.046	-0.036	44.758	-0.004	-0.004	0.000	0.000	0.000	0.000
206	A	243	GLU	-1	-0.894	-0.935	41.423	-0.051	-0.051	0.000	0.000	0.000	0.000
207	A	244	GLU	-1	-0.915	-0.962	45.086	-0.038	-0.038	0.000	0.000	0.000	0.000
208	A	245	GLY	0	0.010	-0.012	45.824	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	246	ASN	0	-0.052	-0.016	41.904	0.000	0.000	0.000	0.000	0.000	0.000
210	A	247	GLU	-1	-0.949	-0.980	43.969	-0.049	-0.049	0.000	0.000	0.000	0.000
211	A	248	SER	0	-0.020	-0.010	43.155	0.000	0.000	0.000	0.000	0.000	0.000
212	A	249	PHE	0	-0.052	-0.018	41.399	0.000	0.000	0.000	0.000	0.000	0.000
213	A	250	ALA	0	-0.003	-0.011	46.567	0.002	0.002	0.000	0.000	0.000	0.000
214	A	251	SER	0	-0.027	-0.023	48.704	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	252	VAL	0	-0.019	-0.017	50.539	0.002	0.002	0.000	0.000	0.000	0.000
216	A	253	ASP	-1	-0.901	-0.945	54.300	-0.038	-0.038	0.000	0.000	0.000	0.000
217	A	254	GLY	0	0.027	0.004	51.237	0.000	0.000	0.000	0.000	0.000	0.000
218	A	255	VAL	0	-0.020	-0.012	50.688	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	256	LEU	0	0.018	0.017	44.626	0.001	0.001	0.000	0.000	0.000	0.000
220	A	257	PHE	0	-0.010	-0.014	49.152	0.000	0.000	0.000	0.000	0.000	0.000
221	A	258	SER	0	0.057	0.017	47.768	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	259	LYS	1	0.915	0.956	48.158	0.047	0.047	0.000	0.000	0.000	0.000
223	A	260	ASP	-1	-0.835	-0.894	49.912	-0.048	-0.048	0.000	0.000	0.000	0.000
224	A	261	LYS	1	0.874	0.937	52.271	0.043	0.043	0.000	0.000	0.000	0.000
225	A	262	THR	0	-0.029	-0.026	52.217	0.000	0.000	0.000	0.000	0.000	0.000
226	A	263	GLN	0	0.043	0.034	47.426	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	264	LEU	0	0.002	0.012	51.073	0.000	0.000	0.000	0.000	0.000	0.000
228	A	265	ILE	0	-0.039	-0.035	45.251	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	266	TYR	0	0.007	-0.016	46.828	-0.002	-0.002	0.000	0.000	0.000	0.000
230	A	267	TYR	0	0.042	0.025	48.964	0.002	0.002	0.000	0.000	0.000	0.000
231	A	268	PRO	0	-0.037	-0.018	49.369	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	269	SER	0	0.019	0.000	49.870	0.002	0.002	0.000	0.000	0.000	0.000
233	A	270	GLN	0	0.001	0.017	50.537	0.001	0.001	0.000	0.000	0.000	0.000
234	A	271	LYS	1	0.848	0.933	53.032	0.044	0.044	0.000	0.000	0.000	0.000
235	A	272	ASN	0	-0.034	-0.041	54.920	0.000	0.000	0.000	0.000	0.000	0.000
236	A	273	ASP	-1	-0.864	-0.914	58.359	-0.037	-0.037	0.000	0.000	0.000	0.000
237	A	274	GLU	-1	-0.892	-0.949	60.799	-0.034	-0.034	0.000	0.000	0.000	0.000
238	A	275	SER	0	-0.063	-0.022	63.468	0.000	0.000	0.000	0.000	0.000	0.000
239	A	276	TYR	0	0.063	0.014	56.902	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	277	LYS	1	0.963	0.985	62.054	0.031	0.031	0.000	0.000	0.000	0.000
241	A	278	THR	0	-0.008	-0.018	57.909	0.000	0.000	0.000	0.000	0.000	0.000
242	A	279	PRO	0	-0.026	-0.002	57.265	0.002	0.002	0.000	0.000	0.000	0.000
243	A	280	LYS	1	0.985	0.983	60.281	0.030	0.030	0.000	0.000	0.000	0.000
244	A	281	GLU	-1	-0.923	-0.963	57.514	-0.036	-0.036	0.000	0.000	0.000	0.000
245	A	282	THR	0	-0.052	-0.026	55.432	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	283	LYS	1	0.994	0.997	55.117	0.044	0.044	0.000	0.000	0.000	0.000
247	A	284	GLU	-1	-0.921	-0.963	50.724	-0.060	-0.060	0.000	0.000	0.000	0.000
248	A	285	LEU	0	-0.040	-0.001	53.183	0.000	0.000	0.000	0.000	0.000	0.000
249	A	286	ALA	0	0.067	0.036	47.589	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	287	SER	0	0.002	-0.026	45.720	0.001	0.001	0.000	0.000	0.000	0.000
251	A	288	TYR	0	-0.078	-0.047	45.764	-0.003	-0.003	0.000	0.000	0.000	0.000
252	A	289	SER	0	-0.014	0.004	48.549	0.001	0.001	0.000	0.000	0.000	0.000
253	A	290	PHE	0	0.020	0.005	50.205	0.001	0.001	0.000	0.000	0.000	0.000
254	A	291	ASN	0	-0.006	-0.019	47.720	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	292	LYS	1	0.810	0.895	48.188	0.064	0.064	0.000	0.000	0.000	0.000
256	A	293	ASN	0	0.001	0.020	51.610	0.003	0.003	0.000	0.000	0.000	0.000
257	A	294	SER	0	0.032	0.000	53.473	0.001	0.001	0.000	0.000	0.000	0.000
258	A	295	TYR	0	-0.092	-0.048	55.320	0.002	0.002	0.000	0.000	0.000	0.000
259	A	296	LEU	0	-0.025	0.008	58.275	0.002	0.002	0.000	0.000	0.000	0.000
260	A	297	LYS	1	0.924	0.969	60.237	0.033	0.033	0.000	0.000	0.000	0.000
261	A	298	LYS	1	0.965	0.994	63.667	0.031	0.031	0.000	0.000	0.000	0.000
262	A	299	LEU	0	-0.009	-0.001	58.861	0.000	0.000	0.000	0.000	0.000	0.000
263	A	300	GLU	-1	-0.944	-0.984	62.913	-0.031	-0.031	0.000	0.000	0.000	0.000
264	A	301	LEU	0	-0.017	-0.007	59.422	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	302	ASN	0	0.006	0.026	60.424	0.000	0.000	0.000	0.000	0.000	0.000
266	A	303	GLU	-1	-0.779	-0.907	63.126	-0.035	-0.035	0.000	0.000	0.000	0.000
267	A	304	GLY	0	-0.026	-0.019	62.435	0.000	0.000	0.000	0.000	0.000	0.000
268	A	305	LEU	0	-0.046	-0.010	57.631	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	306	GLU	-1	-0.902	-0.937	57.632	-0.043	-0.043	0.000	0.000	0.000	0.000
270	A	307	LYS	1	0.914	0.959	50.513	0.061	0.061	0.000	0.000	0.000	0.000
271	A	308	ILE	0	0.019	0.015	55.179	0.000	0.000	0.000	0.000	0.000	0.000
272	A	309	GLY	0	0.026	0.013	51.050	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	310	THR	0	-0.061	-0.065	47.673	0.000	0.000	0.000	0.000	0.000	0.000
274	A	311	PHE	0	0.000	-0.030	48.418	-0.002	-0.002	0.000	0.000	0.000	0.000
275	A	312	ALA	0	-0.022	0.016	51.174	0.000	0.000	0.000	0.000	0.000	0.000
276	A	313	PHE	0	0.031	0.007	52.672	0.000	0.000	0.000	0.000	0.000	0.000
277	A	314	ALA	0	-0.001	0.012	51.246	0.001	0.001	0.000	0.000	0.000	0.000
278	A	315	ASP	-1	-0.820	-0.907	51.666	-0.062	-0.062	0.000	0.000	0.000	0.000
279	A	316	ALA	0	-0.017	0.013	54.311	0.000	0.000	0.000	0.000	0.000	0.000
280	A	317	ILE	0	-0.011	-0.033	55.889	0.002	0.002	0.000	0.000	0.000	0.000
281	A	318	LYS	1	0.944	0.975	58.529	0.040	0.040	0.000	0.000	0.000	0.000
282	A	319	LEU	0	-0.027	0.011	59.599	0.001	0.001	0.000	0.000	0.000	0.000
283	A	320	GLU	-1	-0.979	-0.996	61.941	-0.034	-0.034	0.000	0.000	0.000	0.000
284	A	321	GLU	-1	-0.955	-0.986	65.394	-0.031	-0.031	0.000	0.000	0.000	0.000
285	A	322	ILE	0	0.015	-0.004	60.592	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	323	SER	0	-0.033	0.007	64.669	0.001	0.001	0.000	0.000	0.000	0.000
287	A	324	LEU	0	-0.010	-0.025	62.050	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	325	PRO	0	0.014	0.021	62.967	0.001	0.001	0.000	0.000	0.000	0.000
289	A	326	ASN	0	-0.014	-0.030	65.691	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	327	SER	0	-0.017	-0.014	62.988	0.000	0.000	0.000	0.000	0.000	0.000
291	A	328	LEU	0	-0.056	-0.014	59.473	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	329	GLU	-1	-0.912	-0.954	59.465	-0.043	-0.043	0.000	0.000	0.000	0.000
293	A	330	THR	0	-0.034	-0.016	54.996	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	331	ILE	0	0.023	0.018	57.041	0.000	0.000	0.000	0.000	0.000	0.000
295	A	332	GLU	-1	-0.833	-0.928	50.560	-0.065	-0.065	0.000	0.000	0.000	0.000
296	A	333	ARG	1	0.950	0.971	47.670	0.071	0.071	0.000	0.000	0.000	0.000
297	A	334	LEU	0	0.004	0.015	51.052	-0.002	-0.002	0.000	0.000	0.000	0.000
298	A	335	ALA	0	-0.016	0.019	53.749	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	336	PHE	0	0.023	0.015	55.156	0.000	0.000	0.000	0.000	0.000	0.000
300	A	337	TYR	0	-0.012	-0.015	51.197	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	338	GLY	0	0.096	0.053	55.727	-0.001	-0.001	0.000	0.000	0.000	0.000
302	A	339	ASN	0	-0.089	-0.053	57.331	0.000	0.000	0.000	0.000	0.000	0.000
303	A	340	LEU	0	0.006	-0.021	58.446	0.002	0.002	0.000	0.000	0.000	0.000
304	A	341	GLU	-1	-0.843	-0.916	61.589	-0.036	-0.036	0.000	0.000	0.000	0.000
305	A	342	LEU	0	-0.035	0.006	62.094	0.001	0.001	0.000	0.000	0.000	0.000
306	A	343	LYS	1	0.932	0.960	64.782	0.032	0.032	0.000	0.000	0.000	0.000
307	A	344	GLU	-1	-0.962	-0.978	67.809	-0.030	-0.030	0.000	0.000	0.000	0.000
308	A	345	LEU	0	0.005	0.000	62.853	-0.001	-0.001	0.000	0.000	0.000	0.000
309	A	346	ILE	0	0.023	0.016	67.271	0.001	0.001	0.000	0.000	0.000	0.000
310	A	347	LEU	0	-0.023	-0.019	63.731	-0.001	-0.001	0.000	0.000	0.000	0.000
311	A	348	PRO	0	0.054	0.028	65.070	0.001	0.001	0.000	0.000	0.000	0.000
312	A	349	ASP	-1	-0.874	-0.949	67.767	-0.031	-0.031	0.000	0.000	0.000	0.000
313	A	350	ASN	0	-0.046	-0.034	66.693	0.001	0.001	0.000	0.000	0.000	0.000
314	A	351	VAL	0	-0.013	0.019	61.718	-0.001	-0.001	0.000	0.000	0.000	0.000
315	A	352	LYS	1	0.937	0.966	61.368	0.041	0.041	0.000	0.000	0.000	0.000
316	A	353	ASN	0	-0.061	-0.032	57.408	0.000	0.000	0.000	0.000	0.000	0.000
317	A	354	PHE	0	0.071	0.028	58.626	0.000	0.000	0.000	0.000	0.000	0.000
318	A	355	GLY	0	-0.026	-0.015	54.649	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	356	LYS	1	0.914	0.957	51.834	0.063	0.063	0.000	0.000	0.000	0.000
320	A	357	HIS	0	0.024	-0.010	54.557	-0.003	-0.003	0.000	0.000	0.000	0.000
321	A	358	VAL	0	-0.027	0.012	56.149	-0.001	-0.001	0.000	0.000	0.000	0.000
322	A	359	MET	0	0.000	0.016	57.731	0.001	0.001	0.000	0.000	0.000	0.000
323	A	360	ASN	0	-0.052	-0.050	57.019	0.000	0.000	0.000	0.000	0.000	0.000
324	A	361	GLY	0	0.030	0.019	58.441	-0.001	-0.001	0.000	0.000	0.000	0.000
325	A	362	LEU	0	-0.018	-0.006	59.939	-0.001	-0.001	0.000	0.000	0.000	0.000
326	A	363	PRO	0	0.055	0.024	61.869	0.001	0.001	0.000	0.000	0.000	0.000
327	A	364	LYS	1	0.867	0.944	64.881	0.037	0.037	0.000	0.000	0.000	0.000
328	A	365	LEU	0	-0.013	0.017	65.333	0.001	0.001	0.000	0.000	0.000	0.000
329	A	366	LYS	1	0.930	0.953	67.707	0.031	0.031	0.000	0.000	0.000	0.000
330	A	367	SER	0	-0.001	0.000	70.672	0.000	0.000	0.000	0.000	0.000	0.000
331	A	368	LEU	0	0.043	0.023	66.459	-0.001	-0.001	0.000	0.000	0.000	0.000
332	A	369	THR	0	0.009	0.010	69.897	0.001	0.001	0.000	0.000	0.000	0.000
333	A	370	ILE	0	-0.026	-0.018	67.954	-0.001	-0.001	0.000	0.000	0.000	0.000
334	A	371	GLY	0	0.089	0.035	69.398	0.001	0.001	0.000	0.000	0.000	0.000
335	A	372	ASN	0	-0.028	-0.029	70.963	0.000	0.000	0.000	0.000	0.000	0.000
336	A	373	ASN	0	-0.050	-0.023	70.032	0.001	0.001	0.000	0.000	0.000	0.000
337	A	374	ILE	0	0.010	0.033	66.448	-0.001	-0.001	0.000	0.000	0.000	0.000
338	A	375	ASN	0	-0.038	-0.034	68.754	0.000	0.000	0.000	0.000	0.000	0.000
339	A	376	SER	0	-0.016	0.002	65.600	0.000	0.000	0.000	0.000	0.000	0.000
340	A	377	LEU	0	-0.004	0.002	65.163	-0.001	-0.001	0.000	0.000	0.000	0.000
341	A	378	PRO	0	0.015	0.015	60.009	0.000	0.000	0.000	0.000	0.000	0.000
342	A	379	SER	0	0.004	-0.031	58.903	0.001	0.001	0.000	0.000	0.000	0.000
343	A	380	PHE	0	-0.077	-0.062	56.312	-0.002	-0.002	0.000	0.000	0.000	0.000
344	A	381	PHE	0	-0.006	0.017	59.192	-0.001	-0.001	0.000	0.000	0.000	0.000
345	A	382	LEU	0	0.028	0.016	61.467	0.000	0.000	0.000	0.000	0.000	0.000
346	A	383	SER	0	0.011	0.009	59.682	0.000	0.000	0.000	0.000	0.000	0.000
347	A	384	GLY	0	0.031	0.005	60.331	-0.001	-0.001	0.000	0.000	0.000	0.000
348	A	385	VAL	0	0.013	0.007	60.987	0.001	0.001	0.000	0.000	0.000	0.000
349	A	386	LEU	0	-0.003	-0.015	63.023	0.000	0.000	0.000	0.000	0.000	0.000
350	A	387	ASP	-1	-0.875	-0.939	66.136	-0.037	-0.037	0.000	0.000	0.000	0.000
351	A	388	SER	0	-0.065	-0.040	68.574	0.002	0.002	0.000	0.000	0.000	0.000
352	A	389	LEU	0	-0.057	-0.002	67.932	0.001	0.001	0.000	0.000	0.000	0.000
353	A	390	LYS	1	0.924	0.963	70.826	0.028	0.028	0.000	0.000	0.000	0.000
354	A	391	GLU	-1	-0.944	-0.983	73.522	-0.028	-0.028	0.000	0.000	0.000	0.000
355	A	392	ILE	0	0.019	0.012	69.629	-0.001	-0.001	0.000	0.000	0.000	0.000
356	A	393	HIS	0	-0.004	0.001	72.949	0.001	0.001	0.000	0.000	0.000	0.000
357	A	394	ILE	0	-0.017	-0.015	71.953	-0.001	-0.001	0.000	0.000	0.000	0.000
358	A	395	LYS	1	0.969	0.983	73.593	0.030	0.030	0.000	0.000	0.000	0.000
359	A	396	ASN	0	-0.014	-0.004	72.727	0.001	0.001	0.000	0.000	0.000	0.000
360	A	397	LYS	1	0.970	0.982	74.827	0.026	0.026	0.000	0.000	0.000	0.000
361	A	398	SER	0	-0.027	0.001	73.509	0.001	0.001	0.000	0.000	0.000	0.000
362	A	399	THR	0	0.008	-0.013	76.185	0.000	0.000	0.000	0.000	0.000	0.000
363	A	400	GLU	-1	-0.898	-0.951	72.763	-0.029	-0.029	0.000	0.000	0.000	0.000
364	A	401	PHE	0	-0.074	-0.019	71.089	-0.001	-0.001	0.000	0.000	0.000	0.000
365	A	402	SER	0	-0.002	-0.005	68.097	0.000	0.000	0.000	0.000	0.000	0.000
366	A	403	VAL	0	0.029	0.010	67.609	-0.001	-0.001	0.000	0.000	0.000	0.000
367	A	404	LYS	1	0.954	0.977	62.587	0.042	0.042	0.000	0.000	0.000	0.000
368	A	405	LYS	1	0.984	0.982	65.693	0.036	0.036	0.000	0.000	0.000	0.000
369	A	406	ASP	-1	-0.839	-0.888	60.223	-0.047	-0.047	0.000	0.000	0.000	0.000
370	A	407	THR	0	-0.059	-0.014	62.268	-0.001	-0.001	0.000	0.000	0.000	0.000
371	A	408	PHE	0	0.028	-0.001	63.680	-0.001	-0.001	0.000	0.000	0.000	0.000
372	A	409	ALA	0	-0.014	-0.006	62.880	0.000	0.000	0.000	0.000	0.000	0.000
373	A	410	ILE	0	-0.010	-0.012	64.774	-0.001	-0.001	0.000	0.000	0.000	0.000
374	A	411	PRO	0	0.044	0.023	67.552	0.000	0.000	0.000	0.000	0.000	0.000
375	A	412	GLU	-1	-0.815	-0.913	70.329	-0.030	-0.030	0.000	0.000	0.000	0.000
376	A	413	THR	0	-0.033	-0.021	73.530	0.001	0.001	0.000	0.000	0.000	0.000
377	A	414	VAL	0	-0.063	-0.004	70.592	0.001	0.001	0.000	0.000	0.000	0.000
378	A	415	LYS	1	0.975	0.992	74.074	0.028	0.028	0.000	0.000	0.000	0.000
379	A	416	PHE	0	0.020	0.002	70.843	-0.001	-0.001	0.000	0.000	0.000	0.000
380	A	417	TYR	0	0.002	0.010	76.384	0.001	0.001	0.000	0.000	0.000	0.000
381	A	418	VAL	0	0.005	-0.007	76.125	-0.001	-0.001	0.000	0.000	0.000	0.000
382	A	419	THR	0	0.009	-0.012	78.354	0.001	0.001	0.000	0.000	0.000	0.000
383	A	420	SER	0	-0.009	-0.006	79.646	0.001	0.001	0.000	0.000	0.000	0.000
384	A	421	GLU	-1	-0.852	-0.947	80.808	-0.025	-0.025	0.000	0.000	0.000	0.000
385	A	422	HIS	0	0.046	0.044	76.288	0.000	0.000	0.000	0.000	0.000	0.000
386	A	423	ILE	0	0.003	-0.005	75.071	-0.001	-0.001	0.000	0.000	0.000	0.000
387	A	424	LYS	1	0.901	0.960	76.369	0.025	0.025	0.000	0.000	0.000	0.000
388	A	425	ASP	-1	-0.910	-0.955	77.765	-0.027	-0.027	0.000	0.000	0.000	0.000
389	A	426	VAL	0	-0.033	-0.014	72.567	-0.001	-0.001	0.000	0.000	0.000	0.000
390	A	427	LEU	0	-0.011	-0.009	71.933	-0.001	-0.001	0.000	0.000	0.000	0.000
391	A	428	LYS	1	0.947	0.967	73.579	0.026	0.026	0.000	0.000	0.000	0.000
392	A	429	SER	0	-0.040	-0.001	73.446	0.000	0.000	0.000	0.000	0.000	0.000
393	A	430	ASN	0	-0.137	-0.091	69.191	-0.002	-0.002	0.000	0.000	0.000	0.000
394	A	431	LEU	0	-0.005	0.008	69.340	-0.001	-0.001	0.000	0.000	0.000	0.000
395	A	432	SER	0	-0.037	-0.013	67.226	0.001	0.001	0.000	0.000	0.000	0.000
396	A	433	THR	0	-0.042	-0.031	69.884	0.000	0.000	0.000	0.000	0.000	0.000
397	A	434	SER	0	-0.026	-0.028	72.514	0.000	0.000	0.000	0.000	0.000	0.000
398	A	435	ASN	0	-0.031	-0.006	72.576	0.000	0.000	0.000	0.000	0.000	0.000
399	A	436	ASP	-1	-0.909	-0.942	76.367	-0.025	-0.025	0.000	0.000	0.000	0.000
400	A	437	ILE	0	-0.022	-0.016	76.471	-0.001	-0.001	0.000	0.000	0.000	0.000
401	A	438	ILE	0	-0.017	-0.007	79.631	0.001	0.001	0.000	0.000	0.000	0.000
402	A	439	VAL	0	-0.010	0.003	81.190	-0.001	-0.001	0.000	0.000	0.000	0.000
403	A	440	GLU	-1	-0.990	-0.988	81.980	-0.024	-0.024	0.000	0.000	0.000	0.000
404	A	441	LYS	1	0.936	0.960	84.305	0.021	0.021	0.000	0.000	0.000	0.000
405	A	442	VAL	0	0.027	0.017	86.523	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:38:THR)