FMO DATABASE

FMODB ID: 3J66L

Calculation Name: 3G4O-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3G4O

Chain ID: A

ChEMBL ID:

UniProt ID: P09167

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	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	437
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6785665.611075
FMO2-HF: Nuclear repulsion	6615276.194168
FMO2-HF: Total energy	-170389.416907
FMO2-MP2: Total energy	-170891.201094

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:2:GLU)

Summations of interaction energy for fragment #1(A:2: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.
-28.964	-27.225	-0.021	-0.669	-1.047	0.003

Interaction energy analysis for fragmet #1(A:2:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.996 / q_NPA : -1.005

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	4	VAL	0	0.022	0.009	3.838	-0.345	1.171	-0.019	-0.623	-0.873	0.003
4	A	5	TYR	0	0.035	0.007	5.677	-2.596	-2.596	0.000	0.000	0.000	0.000
5	A	6	PRO	0	0.056	0.000	8.733	-0.302	-0.302	0.000	0.000	0.000	0.000
6	A	7	ASP	-1	-0.815	-0.861	11.733	21.405	21.405	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.036	-0.030	9.484	0.052	0.052	0.000	0.000	0.000	0.000
8	A	9	LEU	0	-0.018	0.014	10.434	0.557	0.557	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.796	0.882	12.640	-20.532	-20.532	0.000	0.000	0.000	0.000
10	A	11	LEU	0	0.010	0.027	15.680	0.730	0.730	0.000	0.000	0.000	0.000
11	A	12	PHE	0	0.027	0.012	15.450	-0.681	-0.681	0.000	0.000	0.000	0.000
12	A	13	SER	0	0.003	-0.015	19.851	0.029	0.029	0.000	0.000	0.000	0.000
13	A	14	LEU	0	-0.008	-0.003	20.013	-0.591	-0.591	0.000	0.000	0.000	0.000
14	A	15	GLY	0	0.048	0.035	23.198	-0.172	-0.172	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.033	-0.010	21.032	0.334	0.334	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.004	0.004	17.721	0.064	0.064	0.000	0.000	0.000	0.000
17	A	18	VAL	0	-0.019	0.019	17.329	0.855	0.855	0.000	0.000	0.000	0.000
18	A	19	CYS	0	-0.108	-0.038	12.418	1.039	1.039	0.000	0.000	0.000	0.000
19	A	20	GLY	0	0.028	0.018	16.749	-0.778	-0.778	0.000	0.000	0.000	0.000
20	A	21	ASP	-1	-0.768	-0.892	15.791	18.614	18.614	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.791	0.884	13.415	-17.883	-17.883	0.000	0.000	0.000	0.000
22	A	23	TYR	0	-0.014	0.007	11.555	1.694	1.694	0.000	0.000	0.000	0.000
23	A	24	ARG	1	0.798	0.874	4.220	-49.584	-49.454	-0.001	-0.042	-0.087	0.000
24	A	25	PRO	0	0.074	0.001	10.878	0.658	0.658	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.025	0.004	9.723	2.633	2.633	0.000	0.000	0.000	0.000
26	A	27	ASN	0	0.039	0.010	7.514	-4.828	-4.828	0.000	0.000	0.000	0.000
27	A	28	ARG	1	0.905	0.937	11.270	-18.961	-18.961	0.000	0.000	0.000	0.000
28	A	29	GLU	-1	-0.830	-0.913	9.146	22.945	22.945	0.000	0.000	0.000	0.000
29	A	30	GLU	-1	-0.753	-0.840	6.023	43.840	43.840	0.000	0.000	0.000	0.000
30	A	31	ALA	0	0.030	0.010	8.813	-1.187	-1.187	0.000	0.000	0.000	0.000
31	A	32	GLN	0	0.029	0.014	12.167	-1.892	-1.892	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.078	-0.050	8.860	-0.433	-0.433	0.000	0.000	0.000	0.000
33	A	34	VAL	0	0.015	0.007	9.901	-0.660	-0.660	0.000	0.000	0.000	0.000
34	A	35	LYS	1	0.914	0.977	12.580	-16.997	-16.997	0.000	0.000	0.000	0.000
35	A	36	SER	0	0.011	-0.014	15.817	-0.539	-0.539	0.000	0.000	0.000	0.000
36	A	37	ASN	0	-0.019	-0.011	14.354	-0.306	-0.306	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.012	0.020	12.376	-0.389	-0.389	0.000	0.000	0.000	0.000
38	A	39	VAL	0	0.031	0.009	16.446	-0.695	-0.695	0.000	0.000	0.000	0.000
39	A	40	GLY	0	-0.004	0.008	19.546	-0.729	-0.729	0.000	0.000	0.000	0.000
40	A	41	MET	0	-0.072	-0.030	16.949	0.009	0.009	0.000	0.000	0.000	0.000
41	A	42	MET	0	-0.102	-0.009	20.170	0.157	0.157	0.000	0.000	0.000	0.000
42	A	43	GLY	0	0.047	0.014	22.793	-0.395	-0.395	0.000	0.000	0.000	0.000
43	A	44	GLN	0	0.051	0.017	26.067	0.532	0.532	0.000	0.000	0.000	0.000
44	A	45	TRP	0	0.014	-0.007	27.638	0.258	0.258	0.000	0.000	0.000	0.000
45	A	46	GLN	0	-0.002	0.014	21.889	-0.510	-0.510	0.000	0.000	0.000	0.000
46	A	47	ILE	0	0.021	0.002	23.575	0.219	0.219	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.008	-0.019	19.506	-0.323	-0.323	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.006	0.005	19.114	0.206	0.206	0.000	0.000	0.000	0.000
49	A	50	LEU	0	-0.023	-0.015	13.948	0.868	0.868	0.000	0.000	0.000	0.000
50	A	51	ALA	0	-0.016	-0.016	12.172	-0.819	-0.819	0.000	0.000	0.000	0.000
51	A	52	ASN	0	-0.047	-0.034	13.604	-0.673	-0.673	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.042	0.028	16.788	-0.403	-0.403	0.000	0.000	0.000	0.000
53	A	54	TRP	0	0.020	0.016	16.896	-0.746	-0.746	0.000	0.000	0.000	0.000
54	A	55	VAL	0	-0.025	-0.003	18.983	0.148	0.148	0.000	0.000	0.000	0.000
55	A	56	ILE	0	0.023	0.003	16.616	0.168	0.168	0.000	0.000	0.000	0.000
56	A	57	MET	0	-0.046	0.007	19.771	-0.424	-0.424	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.049	0.035	22.271	0.393	0.393	0.000	0.000	0.000	0.000
58	A	59	PRO	0	0.044	0.006	23.627	-0.087	-0.087	0.000	0.000	0.000	0.000
59	A	60	GLY	0	-0.021	0.008	25.401	-0.280	-0.280	0.000	0.000	0.000	0.000
60	A	61	TYR	0	-0.070	-0.045	26.013	-0.417	-0.417	0.000	0.000	0.000	0.000
61	A	62	ASN	0	-0.020	-0.011	25.848	0.223	0.223	0.000	0.000	0.000	0.000
62	A	63	GLY	0	0.021	0.019	21.889	0.355	0.355	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.860	-0.921	20.627	13.121	13.121	0.000	0.000	0.000	0.000
64	A	65	ILE	0	-0.029	-0.020	15.378	0.112	0.112	0.000	0.000	0.000	0.000
65	A	66	LYS	1	0.819	0.875	19.580	-12.244	-12.244	0.000	0.000	0.000	0.000
66	A	67	PRO	0	0.047	0.015	21.242	0.377	0.377	0.000	0.000	0.000	0.000
67	A	68	GLY	0	-0.005	-0.004	22.435	-0.638	-0.638	0.000	0.000	0.000	0.000
68	A	69	THR	0	-0.032	-0.011	22.602	0.428	0.428	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.008	-0.004	21.983	-0.390	-0.390	0.000	0.000	0.000	0.000
70	A	71	SER	0	-0.007	0.000	22.792	0.437	0.437	0.000	0.000	0.000	0.000
71	A	72	ASN	0	-0.003	0.014	21.880	0.518	0.518	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.035	0.014	15.610	0.085	0.085	0.000	0.000	0.000	0.000
73	A	74	TRP	0	0.042	0.005	14.276	0.271	0.271	0.000	0.000	0.000	0.000
74	A	76	TYR	0	0.043	0.014	4.861	-3.252	-3.252	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.022	0.019	8.921	0.175	0.175	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.015	-0.018	7.306	3.568	3.568	0.000	0.000	0.000	0.000
77	A	79	ASN	0	-0.045	-0.024	6.627	6.452	6.452	0.000	0.000	0.000	0.000
78	A	80	PRO	0	-0.010	0.020	4.953	-4.212	-4.119	-0.001	-0.004	-0.087	0.000
79	A	81	VAL	0	0.009	0.003	8.095	0.105	0.105	0.000	0.000	0.000	0.000
80	A	82	THR	0	0.034	0.011	5.606	-0.292	-0.292	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.035	0.013	7.604	-2.920	-2.920	0.000	0.000	0.000	0.000
82	A	84	GLH	0	-0.015	-0.031	9.382	-2.032	-2.032	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.020	0.020	11.443	0.103	0.103	0.000	0.000	0.000	0.000
84	A	86	PRO	0	0.022	0.017	12.493	-0.245	-0.245	0.000	0.000	0.000	0.000
85	A	87	THR	0	-0.009	-0.005	14.424	-0.670	-0.670	0.000	0.000	0.000	0.000
86	A	88	LEU	0	-0.005	0.000	17.363	0.082	0.082	0.000	0.000	0.000	0.000
87	A	89	SER	0	0.043	0.018	19.325	-0.104	-0.104	0.000	0.000	0.000	0.000
88	A	90	ALA	0	0.018	0.013	22.260	-0.121	-0.121	0.000	0.000	0.000	0.000
89	A	91	LEU	0	-0.057	-0.026	25.583	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	92	ASP	-1	-0.835	-0.923	28.103	9.082	9.082	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.062	-0.020	31.227	-0.123	-0.123	0.000	0.000	0.000	0.000
92	A	94	PRO	0	0.017	0.001	34.540	-0.035	-0.035	0.000	0.000	0.000	0.000
93	A	95	ASP	-1	-0.708	-0.857	37.834	7.258	7.258	0.000	0.000	0.000	0.000
94	A	96	GLY	0	-0.013	-0.006	40.329	-0.064	-0.064	0.000	0.000	0.000	0.000
95	A	97	ASP	-1	-0.789	-0.888	42.927	6.552	6.552	0.000	0.000	0.000	0.000
96	A	98	GLU	-1	-0.752	-0.849	41.231	7.323	7.323	0.000	0.000	0.000	0.000
97	A	99	VAL	0	-0.017	-0.018	41.427	0.174	0.174	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.838	-0.922	42.438	6.827	6.827	0.000	0.000	0.000	0.000
99	A	101	VAL	0	-0.045	-0.026	36.998	0.176	0.176	0.000	0.000	0.000	0.000
100	A	102	GLN	0	0.015	0.016	37.385	0.115	0.115	0.000	0.000	0.000	0.000
101	A	103	TRP	0	0.046	0.026	37.731	0.139	0.139	0.000	0.000	0.000	0.000
102	A	104	ARG	1	0.845	0.916	36.781	-7.338	-7.338	0.000	0.000	0.000	0.000
103	A	105	LEU	0	0.003	0.020	31.032	0.160	0.160	0.000	0.000	0.000	0.000
104	A	106	VAL	0	0.009	-0.004	33.608	0.212	0.212	0.000	0.000	0.000	0.000
105	A	107	HIS	1	0.822	0.908	35.861	-7.510	-7.510	0.000	0.000	0.000	0.000
106	A	108	ASP	-1	-0.769	-0.851	31.670	9.303	9.303	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.032	0.009	32.217	0.332	0.332	0.000	0.000	0.000	0.000
108	A	110	ALA	0	0.036	0.012	28.459	0.243	0.243	0.000	0.000	0.000	0.000
109	A	111	ASN	0	-0.105	-0.083	27.258	0.889	0.889	0.000	0.000	0.000	0.000
110	A	112	PHE	0	0.045	0.030	27.872	0.246	0.246	0.000	0.000	0.000	0.000
111	A	113	ILE	0	0.022	0.034	29.848	0.208	0.208	0.000	0.000	0.000	0.000
112	A	114	LYS	1	0.827	0.921	28.310	-9.384	-9.384	0.000	0.000	0.000	0.000
113	A	115	PRO	0	-0.014	-0.010	24.786	0.243	0.243	0.000	0.000	0.000	0.000
114	A	116	THR	0	0.028	-0.001	26.382	0.206	0.206	0.000	0.000	0.000	0.000
115	A	117	SER	0	0.009	-0.004	28.726	-0.129	-0.129	0.000	0.000	0.000	0.000
116	A	118	TYR	0	-0.013	-0.016	25.239	-0.040	-0.040	0.000	0.000	0.000	0.000
117	A	119	LEU	0	0.000	0.022	24.035	0.259	0.259	0.000	0.000	0.000	0.000
118	A	120	ALA	0	0.010	-0.001	25.961	0.113	0.113	0.000	0.000	0.000	0.000
119	A	121	HIS	0	0.032	0.012	26.824	-0.247	-0.247	0.000	0.000	0.000	0.000
120	A	122	TYR	0	-0.026	-0.024	22.827	0.069	0.069	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.022	-0.006	24.514	0.237	0.237	0.000	0.000	0.000	0.000
122	A	124	GLY	0	0.028	0.009	27.002	-0.083	-0.083	0.000	0.000	0.000	0.000
123	A	125	TYR	0	-0.093	-0.029	29.866	-0.253	-0.253	0.000	0.000	0.000	0.000
124	A	126	ALA	0	-0.001	0.000	32.452	0.156	0.156	0.000	0.000	0.000	0.000
125	A	127	TRP	0	-0.021	-0.006	35.140	-0.040	-0.040	0.000	0.000	0.000	0.000
126	A	128	VAL	0	0.020	0.016	31.964	-0.142	-0.142	0.000	0.000	0.000	0.000
127	A	129	GLY	0	0.045	-0.001	33.963	0.266	0.266	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.024	0.005	36.596	-0.112	-0.112	0.000	0.000	0.000	0.000
129	A	131	ASN	0	-0.001	0.007	40.067	0.270	0.270	0.000	0.000	0.000	0.000
130	A	132	ASN	0	-0.060	-0.023	42.567	-0.102	-0.102	0.000	0.000	0.000	0.000
131	A	133	SER	0	-0.046	-0.048	36.927	0.048	0.048	0.000	0.000	0.000	0.000
132	A	134	GLN	0	0.008	0.015	36.734	0.061	0.061	0.000	0.000	0.000	0.000
133	A	135	TYR	0	-0.068	-0.021	32.373	0.319	0.319	0.000	0.000	0.000	0.000
134	A	136	VAL	0	0.017	0.006	29.672	-0.132	-0.132	0.000	0.000	0.000	0.000
135	A	137	GLY	0	-0.008	-0.018	31.739	0.199	0.199	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.858	-0.907	33.035	8.767	8.767	0.000	0.000	0.000	0.000
137	A	139	ASP	-1	-0.805	-0.900	35.961	7.155	7.155	0.000	0.000	0.000	0.000
138	A	140	MET	0	-0.026	0.005	34.785	-0.066	-0.066	0.000	0.000	0.000	0.000
139	A	141	ASP	-1	-0.801	-0.873	38.769	6.936	6.936	0.000	0.000	0.000	0.000
140	A	142	VAL	0	-0.055	-0.045	37.688	0.168	0.168	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.025	-0.007	40.777	-0.214	-0.214	0.000	0.000	0.000	0.000
142	A	144	ARG	1	0.847	0.936	42.580	-6.840	-6.840	0.000	0.000	0.000	0.000
143	A	145	ASP	-1	-0.815	-0.903	43.514	6.749	6.749	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.024	0.022	44.035	0.141	0.141	0.000	0.000	0.000	0.000
145	A	147	ASP	-1	-0.892	-0.961	41.493	7.327	7.327	0.000	0.000	0.000	0.000
146	A	148	GLY	0	0.007	-0.007	40.441	0.166	0.166	0.000	0.000	0.000	0.000
147	A	149	TRP	0	-0.031	-0.037	38.431	-0.246	-0.246	0.000	0.000	0.000	0.000
148	A	150	VAL	0	0.002	-0.001	38.732	0.218	0.218	0.000	0.000	0.000	0.000
149	A	151	ILE	0	0.004	0.007	35.085	-0.107	-0.107	0.000	0.000	0.000	0.000
150	A	152	ARG	1	0.871	0.934	37.623	-7.105	-7.105	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.018	0.013	38.714	-0.079	-0.079	0.000	0.000	0.000	0.000
152	A	154	ASN	0	-0.008	-0.013	39.722	-0.143	-0.143	0.000	0.000	0.000	0.000
153	A	155	ASN	0	-0.039	-0.042	43.220	0.169	0.169	0.000	0.000	0.000	0.000
154	A	156	ASP	-1	-0.858	-0.897	45.276	6.200	6.200	0.000	0.000	0.000	0.000
155	A	157	GLY	0	-0.032	-0.002	47.472	0.089	0.089	0.000	0.000	0.000	0.000
156	A	158	GLY	0	-0.006	-0.007	48.814	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	159	CYS	0	-0.018	0.015	41.335	0.124	0.124	0.000	0.000	0.000	0.000
158	A	160	ASP	-1	-0.860	-0.917	43.803	6.605	6.605	0.000	0.000	0.000	0.000
159	A	161	GLY	0	0.007	-0.010	41.579	0.197	0.197	0.000	0.000	0.000	0.000
160	A	162	TYR	0	-0.030	-0.037	41.376	-0.051	-0.051	0.000	0.000	0.000	0.000
161	A	163	ARG	1	0.856	0.899	41.556	-7.216	-7.216	0.000	0.000	0.000	0.000
162	A	165	GLY	0	0.050	0.037	42.402	0.029	0.029	0.000	0.000	0.000	0.000
163	A	166	ASP	-1	-0.901	-0.951	41.735	7.031	7.031	0.000	0.000	0.000	0.000
164	A	167	LYS	1	0.766	0.868	39.467	-7.101	-7.101	0.000	0.000	0.000	0.000
165	A	168	THR	0	-0.010	-0.008	34.981	-0.015	-0.015	0.000	0.000	0.000	0.000
166	A	169	ALA	0	-0.054	-0.017	37.468	-0.033	-0.033	0.000	0.000	0.000	0.000
167	A	170	ILE	0	-0.007	-0.011	31.725	0.214	0.214	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.829	0.904	35.564	-7.431	-7.431	0.000	0.000	0.000	0.000
169	A	172	VAL	0	-0.019	-0.002	33.175	0.239	0.239	0.000	0.000	0.000	0.000
170	A	173	SER	0	0.019	-0.007	35.934	-0.268	-0.268	0.000	0.000	0.000	0.000
171	A	174	ASN	0	-0.073	-0.035	36.164	0.080	0.080	0.000	0.000	0.000	0.000
172	A	175	PHE	0	-0.010	-0.001	35.105	0.207	0.207	0.000	0.000	0.000	0.000
173	A	176	ALA	0	0.007	0.017	35.418	-0.208	-0.208	0.000	0.000	0.000	0.000
174	A	177	TYR	0	-0.030	-0.058	34.973	0.299	0.299	0.000	0.000	0.000	0.000
175	A	178	ASN	0	0.027	0.008	32.116	-0.363	-0.363	0.000	0.000	0.000	0.000
176	A	179	LEU	0	-0.004	0.001	33.664	0.250	0.250	0.000	0.000	0.000	0.000
177	A	180	ASP	-1	-0.756	-0.868	30.191	9.920	9.920	0.000	0.000	0.000	0.000
178	A	181	PRO	0	0.017	0.021	33.219	-0.063	-0.063	0.000	0.000	0.000	0.000
179	A	182	ASP	-1	-0.894	-0.945	30.506	9.541	9.541	0.000	0.000	0.000	0.000
180	A	183	SER	0	-0.141	-0.081	31.357	0.057	0.057	0.000	0.000	0.000	0.000
181	A	184	PHE	0	-0.016	-0.007	32.557	-0.161	-0.161	0.000	0.000	0.000	0.000
182	A	185	LYS	1	0.931	0.978	33.403	-8.601	-8.601	0.000	0.000	0.000	0.000
183	A	186	HIS	1	0.864	0.911	37.191	-7.606	-7.606	0.000	0.000	0.000	0.000
184	A	187	GLY	0	-0.020	0.000	40.523	0.101	0.101	0.000	0.000	0.000	0.000
185	A	188	ASP	-1	-0.896	-0.944	42.932	6.824	6.824	0.000	0.000	0.000	0.000
186	A	189	VAL	0	-0.064	-0.041	44.359	-0.065	-0.065	0.000	0.000	0.000	0.000
187	A	190	THR	0	0.008	0.007	47.045	-0.088	-0.088	0.000	0.000	0.000	0.000
188	A	191	GLN	0	-0.011	-0.011	50.830	-0.032	-0.032	0.000	0.000	0.000	0.000
189	A	192	SER	0	-0.004	0.004	49.420	0.166	0.166	0.000	0.000	0.000	0.000
190	A	193	ASP	-1	-0.890	-0.922	51.475	5.662	5.662	0.000	0.000	0.000	0.000
191	A	194	ARG	1	0.852	0.914	51.014	-6.019	-6.019	0.000	0.000	0.000	0.000
192	A	195	GLN	0	0.001	0.006	54.762	-0.037	-0.037	0.000	0.000	0.000	0.000
193	A	196	LEU	0	-0.049	-0.024	58.439	0.001	0.001	0.000	0.000	0.000	0.000
194	A	197	VAL	0	-0.016	-0.005	60.121	-0.082	-0.082	0.000	0.000	0.000	0.000
195	A	198	LYS	1	0.826	0.894	62.572	-4.756	-4.756	0.000	0.000	0.000	0.000
196	A	199	THR	0	0.010	-0.001	62.660	0.084	0.084	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.012	0.014	64.042	-0.094	-0.094	0.000	0.000	0.000	0.000
198	A	201	VAL	0	0.022	0.008	65.014	0.055	0.055	0.000	0.000	0.000	0.000
199	A	202	GLY	0	0.015	-0.007	67.527	-0.058	-0.058	0.000	0.000	0.000	0.000
200	A	203	TRP	0	0.001	-0.018	68.802	0.023	0.023	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.040	0.019	66.422	-0.006	-0.006	0.000	0.000	0.000	0.000
202	A	205	VAL	0	-0.025	-0.027	68.461	0.028	0.028	0.000	0.000	0.000	0.000
203	A	206	ASN	0	0.000	0.000	69.365	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	207	ASP	-1	-0.887	-0.950	71.435	4.274	4.274	0.000	0.000	0.000	0.000
205	A	208	SER	0	-0.030	-0.013	72.486	-0.018	-0.018	0.000	0.000	0.000	0.000
206	A	209	ASP	-1	-0.825	-0.913	73.527	4.206	4.206	0.000	0.000	0.000	0.000
207	A	210	THR	0	0.006	-0.022	69.575	0.003	0.003	0.000	0.000	0.000	0.000
208	A	211	PRO	0	-0.066	-0.017	66.388	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	212	GLN	0	0.003	0.007	66.491	0.070	0.070	0.000	0.000	0.000	0.000
210	A	213	SER	0	-0.005	-0.033	60.802	0.078	0.078	0.000	0.000	0.000	0.000
211	A	214	GLY	0	-0.015	0.003	59.794	-0.034	-0.034	0.000	0.000	0.000	0.000
212	A	215	TYR	0	0.003	0.000	60.881	-0.013	-0.013	0.000	0.000	0.000	0.000
213	A	216	ASP	-1	-0.803	-0.901	56.997	5.670	5.670	0.000	0.000	0.000	0.000
214	A	217	VAL	0	-0.061	-0.028	60.212	-0.086	-0.086	0.000	0.000	0.000	0.000
215	A	218	THR	0	-0.021	-0.001	57.732	0.021	0.021	0.000	0.000	0.000	0.000
216	A	219	LEU	0	0.050	0.026	58.740	-0.100	-0.100	0.000	0.000	0.000	0.000
217	A	220	ARG	1	0.883	0.937	57.245	-5.326	-5.326	0.000	0.000	0.000	0.000
218	A	221	TYR	0	0.018	0.012	54.604	-0.088	-0.088	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.766	-0.848	58.108	5.398	5.398	0.000	0.000	0.000	0.000
220	A	223	THR	0	-0.038	-0.018	53.405	-0.065	-0.065	0.000	0.000	0.000	0.000
221	A	224	ALA	0	0.044	0.022	55.911	-0.033	-0.033	0.000	0.000	0.000	0.000
222	A	225	THR	0	-0.067	-0.036	50.491	0.122	0.122	0.000	0.000	0.000	0.000
223	A	226	ASN	0	-0.025	0.005	53.958	0.019	0.019	0.000	0.000	0.000	0.000
224	A	227	TRP	0	0.011	-0.003	47.653	0.081	0.081	0.000	0.000	0.000	0.000
225	A	228	SER	0	-0.010	-0.014	51.414	-0.085	-0.085	0.000	0.000	0.000	0.000
226	A	229	LYS	1	0.847	0.918	44.818	-6.590	-6.590	0.000	0.000	0.000	0.000
227	A	230	THR	0	-0.018	0.003	48.983	-0.029	-0.029	0.000	0.000	0.000	0.000
228	A	231	ASN	0	-0.028	-0.026	46.186	0.266	0.266	0.000	0.000	0.000	0.000
229	A	232	THR	0	0.009	0.001	45.115	-0.148	-0.148	0.000	0.000	0.000	0.000
230	A	233	TYR	0	-0.024	0.009	44.114	-0.108	-0.108	0.000	0.000	0.000	0.000
231	A	234	GLY	0	0.122	0.058	46.342	-0.013	-0.013	0.000	0.000	0.000	0.000
232	A	235	LEU	0	-0.039	-0.007	38.318	0.037	0.037	0.000	0.000	0.000	0.000
233	A	236	SER	0	-0.029	-0.020	42.680	0.042	0.042	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.914	-0.964	43.635	6.343	6.343	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.807	0.883	41.837	-7.050	-7.050	0.000	0.000	0.000	0.000
236	A	239	VAL	0	-0.056	0.003	38.679	0.152	0.152	0.000	0.000	0.000	0.000
237	A	240	THR	0	-0.027	-0.005	38.986	-0.141	-0.141	0.000	0.000	0.000	0.000
238	A	241	THR	0	0.022	0.015	36.408	0.209	0.209	0.000	0.000	0.000	0.000
239	A	242	LYS	1	0.952	0.975	31.538	-9.709	-9.709	0.000	0.000	0.000	0.000
240	A	243	ASN	0	-0.020	-0.031	33.129	-0.117	-0.117	0.000	0.000	0.000	0.000
241	A	244	LYS	1	0.844	0.925	37.505	-7.218	-7.218	0.000	0.000	0.000	0.000
242	A	245	PHE	0	0.001	0.000	37.927	0.156	0.156	0.000	0.000	0.000	0.000
243	A	246	LYS	1	0.947	0.962	39.960	-7.070	-7.070	0.000	0.000	0.000	0.000
244	A	247	TRP	0	-0.010	-0.008	40.756	0.220	0.220	0.000	0.000	0.000	0.000
245	A	248	PRO	0	0.007	0.004	38.770	-0.056	-0.056	0.000	0.000	0.000	0.000
246	A	249	LEU	0	-0.001	0.007	40.826	-0.154	-0.154	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.040	-0.015	41.538	0.135	0.135	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.013	0.010	43.321	-0.152	-0.152	0.000	0.000	0.000	0.000
249	A	252	GLU	-1	-0.859	-0.933	44.902	6.384	6.384	0.000	0.000	0.000	0.000
250	A	253	THR	0	-0.059	-0.036	47.574	-0.050	-0.050	0.000	0.000	0.000	0.000
251	A	254	GLU	-1	-0.899	-0.927	47.516	6.534	6.534	0.000	0.000	0.000	0.000
252	A	255	LEU	0	-0.002	0.008	45.826	-0.130	-0.130	0.000	0.000	0.000	0.000
253	A	256	SER	0	-0.015	-0.010	46.975	0.185	0.185	0.000	0.000	0.000	0.000
254	A	257	ILE	0	0.027	0.021	46.240	-0.109	-0.109	0.000	0.000	0.000	0.000
255	A	258	GLU	-1	-0.906	-0.939	44.317	7.136	7.136	0.000	0.000	0.000	0.000
256	A	259	ILE	0	-0.001	0.022	41.824	-0.141	-0.141	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.033	0.012	42.618	0.179	0.179	0.000	0.000	0.000	0.000
258	A	261	ALA	0	0.019	0.001	40.061	0.072	0.072	0.000	0.000	0.000	0.000
259	A	262	ASN	0	-0.089	-0.045	40.614	-0.039	-0.039	0.000	0.000	0.000	0.000
260	A	263	GLN	0	0.021	0.007	42.280	-0.133	-0.133	0.000	0.000	0.000	0.000
261	A	264	SER	0	-0.030	-0.015	43.786	0.101	0.101	0.000	0.000	0.000	0.000
262	A	265	TRP	0	0.088	0.037	41.082	-0.057	-0.057	0.000	0.000	0.000	0.000
263	A	266	ALA	0	0.019	0.019	44.274	-0.090	-0.090	0.000	0.000	0.000	0.000
264	A	267	SER	0	-0.086	-0.042	47.378	-0.170	-0.170	0.000	0.000	0.000	0.000
265	A	268	GLN	0	-0.026	-0.012	44.246	-0.108	-0.108	0.000	0.000	0.000	0.000
266	A	269	ASN	0	0.018	-0.007	47.947	0.222	0.222	0.000	0.000	0.000	0.000
267	A	270	GLY	0	0.054	0.031	50.413	-0.063	-0.063	0.000	0.000	0.000	0.000
268	A	271	GLY	0	-0.065	-0.022	52.092	0.030	0.030	0.000	0.000	0.000	0.000
269	A	272	SER	0	-0.022	-0.023	53.641	-0.037	-0.037	0.000	0.000	0.000	0.000
270	A	273	THR	0	-0.042	-0.008	51.690	-0.044	-0.044	0.000	0.000	0.000	0.000
271	A	274	THR	0	0.070	0.014	55.115	-0.044	-0.044	0.000	0.000	0.000	0.000
272	A	275	THR	0	-0.091	-0.034	51.904	0.056	0.056	0.000	0.000	0.000	0.000
273	A	276	SER	0	0.024	0.000	55.132	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	277	LEU	0	-0.065	-0.016	51.483	0.098	0.098	0.000	0.000	0.000	0.000
275	A	278	SER	0	-0.035	-0.064	54.180	-0.106	-0.106	0.000	0.000	0.000	0.000
276	A	279	GLN	0	-0.018	0.032	52.661	0.165	0.165	0.000	0.000	0.000	0.000
277	A	280	SER	0	0.000	-0.041	54.734	-0.128	-0.128	0.000	0.000	0.000	0.000
278	A	281	VAL	0	0.008	0.019	55.352	0.072	0.072	0.000	0.000	0.000	0.000
279	A	282	ARG	1	0.877	0.940	54.129	-5.830	-5.830	0.000	0.000	0.000	0.000
280	A	283	PRO	0	0.002	0.021	58.551	0.044	0.044	0.000	0.000	0.000	0.000
281	A	284	THR	0	-0.022	-0.024	60.490	0.030	0.030	0.000	0.000	0.000	0.000
282	A	285	VAL	0	-0.010	0.025	62.835	-0.003	-0.003	0.000	0.000	0.000	0.000
283	A	286	PRO	0	0.052	0.012	66.324	-0.028	-0.028	0.000	0.000	0.000	0.000
284	A	287	ALA	0	0.009	0.017	68.550	-0.029	-0.029	0.000	0.000	0.000	0.000
285	A	288	ARG	1	0.879	0.942	71.927	-4.132	-4.132	0.000	0.000	0.000	0.000
286	A	289	SER	0	-0.029	-0.009	70.546	-0.038	-0.038	0.000	0.000	0.000	0.000
287	A	290	LYS	1	0.884	0.959	70.326	-4.393	-4.393	0.000	0.000	0.000	0.000
288	A	291	ILE	0	0.032	0.015	64.198	0.021	0.021	0.000	0.000	0.000	0.000
289	A	292	PRO	0	-0.004	0.018	65.228	-0.031	-0.031	0.000	0.000	0.000	0.000
290	A	293	VAL	0	-0.002	0.000	63.548	0.096	0.096	0.000	0.000	0.000	0.000
291	A	294	LYS	1	0.806	0.877	58.737	-5.456	-5.456	0.000	0.000	0.000	0.000
292	A	295	ILE	0	-0.010	-0.006	59.004	0.093	0.093	0.000	0.000	0.000	0.000
293	A	296	GLU	-1	-0.813	-0.856	58.241	5.339	5.339	0.000	0.000	0.000	0.000
294	A	297	LEU	0	-0.023	0.000	58.547	0.082	0.082	0.000	0.000	0.000	0.000
295	A	298	TYR	0	-0.027	-0.057	55.275	-0.013	-0.013	0.000	0.000	0.000	0.000
296	A	299	LYS	1	0.917	0.947	57.230	-5.247	-5.247	0.000	0.000	0.000	0.000
297	A	300	ALA	0	-0.013	0.003	52.940	-0.017	-0.017	0.000	0.000	0.000	0.000
298	A	301	ASP	-1	-0.890	-0.942	52.955	5.617	5.617	0.000	0.000	0.000	0.000
299	A	302	ILE	0	0.020	0.012	47.819	0.036	0.036	0.000	0.000	0.000	0.000
300	A	303	SER	0	-0.005	-0.021	50.069	-0.095	-0.095	0.000	0.000	0.000	0.000
301	A	304	TYR	0	-0.003	0.000	43.533	0.074	0.074	0.000	0.000	0.000	0.000
302	A	305	PRO	0	0.049	0.043	44.851	0.037	0.037	0.000	0.000	0.000	0.000
303	A	306	TYR	0	-0.032	-0.048	41.285	0.226	0.226	0.000	0.000	0.000	0.000
304	A	307	GLU	-1	-0.868	-0.943	36.518	8.276	8.276	0.000	0.000	0.000	0.000
305	A	308	PHE	0	-0.037	0.005	36.290	0.134	0.134	0.000	0.000	0.000	0.000
306	A	309	LYS	1	0.814	0.882	31.615	-8.880	-8.880	0.000	0.000	0.000	0.000
307	A	310	ALA	0	0.009	-0.002	33.912	0.047	0.047	0.000	0.000	0.000	0.000
308	A	311	ASP	-1	-0.836	-0.887	29.019	10.352	10.352	0.000	0.000	0.000	0.000
309	A	312	VAL	0	-0.017	-0.012	31.401	-0.241	-0.241	0.000	0.000	0.000	0.000
310	A	313	SER	0	-0.069	-0.024	30.631	0.339	0.339	0.000	0.000	0.000	0.000
311	A	314	TYR	0	0.030	0.003	28.969	-0.309	-0.309	0.000	0.000	0.000	0.000
312	A	315	ASP	-1	-0.817	-0.906	31.549	9.308	9.308	0.000	0.000	0.000	0.000
313	A	316	LEU	0	0.000	-0.004	28.518	-0.170	-0.170	0.000	0.000	0.000	0.000
314	A	317	THR	0	-0.004	-0.005	32.056	0.181	0.181	0.000	0.000	0.000	0.000
315	A	318	LEU	0	-0.007	0.002	29.146	-0.129	-0.129	0.000	0.000	0.000	0.000
316	A	319	SER	0	0.008	0.005	33.885	-0.075	-0.075	0.000	0.000	0.000	0.000
317	A	320	GLY	0	0.079	0.023	36.904	-0.095	-0.095	0.000	0.000	0.000	0.000
318	A	321	PHE	0	-0.067	-0.016	37.060	0.111	0.111	0.000	0.000	0.000	0.000
319	A	322	LEU	0	-0.009	0.001	32.260	0.148	0.148	0.000	0.000	0.000	0.000
320	A	323	ARG	1	0.878	0.934	28.438	-10.309	-10.309	0.000	0.000	0.000	0.000
321	A	324	TRP	0	-0.027	-0.017	33.915	0.137	0.137	0.000	0.000	0.000	0.000
322	A	325	GLY	0	0.024	0.023	33.276	0.066	0.066	0.000	0.000	0.000	0.000
323	A	326	GLY	0	-0.018	-0.024	29.576	0.254	0.254	0.000	0.000	0.000	0.000
324	A	327	ASN	0	-0.079	-0.056	29.027	0.066	0.066	0.000	0.000	0.000	0.000
325	A	328	ALA	0	0.048	0.015	25.106	0.182	0.182	0.000	0.000	0.000	0.000
326	A	329	TRP	0	0.016	0.027	26.775	0.321	0.321	0.000	0.000	0.000	0.000
327	A	330	TYR	0	0.026	0.006	27.168	-0.039	-0.039	0.000	0.000	0.000	0.000
328	A	331	THR	0	-0.049	-0.027	28.219	0.098	0.098	0.000	0.000	0.000	0.000
329	A	332	HIS	1	0.778	0.884	25.761	-11.606	-11.606	0.000	0.000	0.000	0.000
330	A	333	PRO	0	0.010	0.032	31.125	-0.173	-0.173	0.000	0.000	0.000	0.000
331	A	334	ASP	-1	-0.752	-0.880	34.639	9.177	9.177	0.000	0.000	0.000	0.000
332	A	335	ASN	0	-0.061	-0.050	36.737	0.001	0.001	0.000	0.000	0.000	0.000
333	A	336	ARG	1	0.906	0.969	37.909	-8.028	-8.028	0.000	0.000	0.000	0.000
334	A	337	PRO	0	0.026	0.033	36.796	-0.217	-0.217	0.000	0.000	0.000	0.000
335	A	338	ASN	0	0.056	0.007	38.037	0.252	0.252	0.000	0.000	0.000	0.000
336	A	339	TRP	0	-0.017	-0.008	33.031	-0.146	-0.146	0.000	0.000	0.000	0.000
337	A	340	ASN	0	0.021	-0.011	36.209	-0.122	-0.122	0.000	0.000	0.000	0.000
338	A	341	HIS	0	-0.016	0.010	29.084	-0.075	-0.075	0.000	0.000	0.000	0.000
339	A	342	THR	0	-0.022	0.000	32.580	-0.067	-0.067	0.000	0.000	0.000	0.000
340	A	343	PHE	0	-0.017	-0.015	26.200	0.251	0.251	0.000	0.000	0.000	0.000
341	A	344	VAL	0	0.023	0.004	28.959	-0.351	-0.351	0.000	0.000	0.000	0.000
342	A	345	ILE	0	-0.062	-0.022	26.301	0.517	0.517	0.000	0.000	0.000	0.000
343	A	346	GLY	0	0.075	0.019	26.815	-0.340	-0.340	0.000	0.000	0.000	0.000
344	A	347	PRO	0	-0.039	-0.018	26.572	0.399	0.399	0.000	0.000	0.000	0.000
345	A	348	TYR	0	-0.024	0.001	25.116	0.061	0.061	0.000	0.000	0.000	0.000
346	A	349	LYS	1	0.915	0.986	27.432	-9.378	-9.378	0.000	0.000	0.000	0.000
347	A	350	ASP	-1	-0.804	-0.920	29.259	9.895	9.895	0.000	0.000	0.000	0.000
348	A	351	LYS	1	0.823	0.895	25.642	-11.866	-11.866	0.000	0.000	0.000	0.000
349	A	352	ALA	0	0.032	0.036	26.624	0.367	0.367	0.000	0.000	0.000	0.000
350	A	353	SER	0	-0.019	-0.022	28.709	0.174	0.174	0.000	0.000	0.000	0.000
351	A	354	SER	0	0.041	0.019	23.915	0.251	0.251	0.000	0.000	0.000	0.000
352	A	355	ILE	0	0.059	0.025	20.593	0.376	0.376	0.000	0.000	0.000	0.000
353	A	356	ARG	1	0.924	0.959	16.056	-15.274	-15.274	0.000	0.000	0.000	0.000
354	A	357	TYR	0	-0.051	-0.050	18.976	0.759	0.759	0.000	0.000	0.000	0.000
355	A	358	GLN	0	0.005	-0.021	20.233	0.648	0.648	0.000	0.000	0.000	0.000
356	A	359	TRP	0	-0.038	-0.017	13.482	-0.040	-0.040	0.000	0.000	0.000	0.000
357	A	360	ASP	-1	-0.865	-0.937	14.513	20.007	20.007	0.000	0.000	0.000	0.000
358	A	361	LYS	1	0.871	0.944	15.873	-15.572	-15.572	0.000	0.000	0.000	0.000
359	A	362	ARG	1	0.850	0.933	11.863	-21.740	-21.740	0.000	0.000	0.000	0.000
360	A	363	TYR	0	-0.007	0.008	11.396	-0.771	-0.771	0.000	0.000	0.000	0.000
361	A	364	ILE	0	-0.009	0.000	16.966	0.034	0.034	0.000	0.000	0.000	0.000
362	A	365	PRO	0	0.081	0.041	19.855	-0.581	-0.581	0.000	0.000	0.000	0.000
363	A	366	GLY	0	0.006	0.005	22.926	-0.444	-0.444	0.000	0.000	0.000	0.000
364	A	367	GLU	-1	-0.812	-0.880	22.232	12.083	12.083	0.000	0.000	0.000	0.000
365	A	368	VAL	0	-0.031	0.001	21.989	-0.171	-0.171	0.000	0.000	0.000	0.000
366	A	369	LYS	1	0.891	0.947	24.766	-11.320	-11.320	0.000	0.000	0.000	0.000
367	A	370	TRP	0	0.022	0.003	26.019	-0.253	-0.253	0.000	0.000	0.000	0.000
368	A	371	TRP	0	0.015	0.000	24.891	-0.098	-0.098	0.000	0.000	0.000	0.000
369	A	372	ASP	-1	-0.843	-0.909	22.122	13.927	13.927	0.000	0.000	0.000	0.000
370	A	373	TRP	0	0.046	-0.013	19.020	0.210	0.210	0.000	0.000	0.000	0.000
371	A	374	ASN	0	-0.001	-0.008	17.063	1.355	1.355	0.000	0.000	0.000	0.000
372	A	375	TRP	0	0.006	0.033	18.759	0.328	0.328	0.000	0.000	0.000	0.000
373	A	376	THR	0	-0.011	-0.023	19.851	-0.084	-0.084	0.000	0.000	0.000	0.000
374	A	377	ILE	0	-0.004	0.005	14.729	0.036	0.036	0.000	0.000	0.000	0.000
375	A	378	GLN	0	-0.043	-0.022	17.958	-0.399	-0.399	0.000	0.000	0.000	0.000
376	A	379	GLN	0	-0.040	-0.009	19.694	-0.487	-0.487	0.000	0.000	0.000	0.000
377	A	380	ASN	0	-0.013	-0.012	20.426	-0.728	-0.728	0.000	0.000	0.000	0.000
378	A	381	GLY	0	0.038	0.035	16.692	0.081	0.081	0.000	0.000	0.000	0.000
379	A	382	LEU	0	0.012	-0.010	9.891	-0.318	-0.318	0.000	0.000	0.000	0.000
380	A	383	SER	0	0.033	0.009	12.514	-0.434	-0.434	0.000	0.000	0.000	0.000
381	A	384	THR	0	-0.006	-0.011	13.898	-0.367	-0.367	0.000	0.000	0.000	0.000
382	A	385	MET	0	0.007	0.019	16.732	-0.848	-0.848	0.000	0.000	0.000	0.000
383	A	386	GLN	0	-0.039	-0.021	9.862	-0.203	-0.203	0.000	0.000	0.000	0.000
384	A	387	ASN	0	0.019	-0.001	15.353	-0.182	-0.182	0.000	0.000	0.000	0.000
385	A	388	ASN	0	-0.037	-0.016	17.504	-0.529	-0.529	0.000	0.000	0.000	0.000
386	A	389	LEU	0	0.040	0.008	18.009	-0.541	-0.541	0.000	0.000	0.000	0.000
387	A	390	ALA	0	-0.013	-0.006	16.869	-0.356	-0.356	0.000	0.000	0.000	0.000
388	A	391	ARG	1	0.859	0.918	18.900	-12.379	-12.379	0.000	0.000	0.000	0.000
389	A	392	VAL	0	-0.008	0.006	22.305	-0.450	-0.450	0.000	0.000	0.000	0.000
390	A	393	LEU	0	-0.056	-0.036	20.089	-0.315	-0.315	0.000	0.000	0.000	0.000
391	A	394	ARG	1	0.849	0.940	22.471	-11.232	-11.232	0.000	0.000	0.000	0.000
392	A	395	PRO	0	0.012	0.006	22.362	-0.429	-0.429	0.000	0.000	0.000	0.000
393	A	396	VAL	0	0.028	0.024	25.556	-0.021	-0.021	0.000	0.000	0.000	0.000
394	A	397	ARG	1	0.725	0.815	28.406	-10.162	-10.162	0.000	0.000	0.000	0.000
395	A	398	ALA	0	0.026	0.019	31.330	-0.084	-0.084	0.000	0.000	0.000	0.000
396	A	399	GLY	0	0.037	0.030	35.066	0.069	0.069	0.000	0.000	0.000	0.000
397	A	400	ILE	0	-0.051	-0.024	37.006	-0.167	-0.167	0.000	0.000	0.000	0.000
398	A	401	THR	0	-0.018	-0.031	39.827	-0.016	-0.016	0.000	0.000	0.000	0.000
399	A	402	GLY	0	0.055	0.031	42.482	-0.079	-0.079	0.000	0.000	0.000	0.000
400	A	403	ASP	-1	-0.889	-0.925	45.463	6.379	6.379	0.000	0.000	0.000	0.000
401	A	404	PHE	0	0.007	-0.011	46.276	-0.021	-0.021	0.000	0.000	0.000	0.000
402	A	405	SER	0	-0.017	-0.020	48.278	-0.069	-0.069	0.000	0.000	0.000	0.000
403	A	406	ALA	0	-0.036	-0.020	49.909	-0.020	-0.020	0.000	0.000	0.000	0.000
404	A	407	GLU	-1	-0.804	-0.893	51.824	5.320	5.320	0.000	0.000	0.000	0.000
405	A	408	SER	0	-0.054	-0.038	51.495	-0.016	-0.016	0.000	0.000	0.000	0.000
406	A	409	GLN	0	0.010	0.008	54.493	-0.069	-0.069	0.000	0.000	0.000	0.000
407	A	410	PHE	0	0.015	-0.008	51.976	0.018	0.018	0.000	0.000	0.000	0.000
408	A	411	ALA	0	0.032	0.010	55.623	-0.076	-0.076	0.000	0.000	0.000	0.000
409	A	412	GLY	0	0.019	0.023	54.280	0.125	0.125	0.000	0.000	0.000	0.000
410	A	413	ASN	0	-0.047	-0.043	51.182	-0.012	-0.012	0.000	0.000	0.000	0.000
411	A	414	ILE	0	0.002	0.003	55.244	-0.079	-0.079	0.000	0.000	0.000	0.000
412	A	415	GLU	-1	-0.854	-0.905	56.579	5.579	5.579	0.000	0.000	0.000	0.000
413	A	416	ILE	0	-0.025	-0.024	58.643	-0.120	-0.120	0.000	0.000	0.000	0.000
414	A	417	GLY	0	0.013	0.007	60.415	0.070	0.070	0.000	0.000	0.000	0.000
415	A	418	ALA	0	-0.026	-0.023	62.760	-0.012	-0.012	0.000	0.000	0.000	0.000
416	A	419	PRO	0	0.017	-0.003	64.772	-0.056	-0.056	0.000	0.000	0.000	0.000
417	A	420	VAL	0	-0.052	-0.032	67.594	-0.029	-0.029	0.000	0.000	0.000	0.000
418	A	421	PRO	0	0.020	0.013	71.326	-0.005	-0.005	0.000	0.000	0.000	0.000
419	A	422	LEU	0	-0.028	0.007	74.247	-0.046	-0.046	0.000	0.000	0.000	0.000
420	A	445	ILE	0	-0.054	-0.033	66.615	-0.030	-0.030	0.000	0.000	0.000	0.000
421	A	446	PRO	0	-0.009	0.011	70.182	0.009	0.009	0.000	0.000	0.000	0.000
422	A	447	LEU	0	0.022	-0.004	66.244	0.064	0.064	0.000	0.000	0.000	0.000
423	A	448	ASP	-1	-0.846	-0.920	70.057	4.306	4.306	0.000	0.000	0.000	0.000
424	A	449	ALA	0	0.023	0.002	69.459	0.048	0.048	0.000	0.000	0.000	0.000
425	A	450	GLN	0	-0.017	-0.013	69.903	0.018	0.018	0.000	0.000	0.000	0.000
426	A	451	GLU	-1	-0.831	-0.884	70.199	4.591	4.591	0.000	0.000	0.000	0.000
427	A	452	LEU	0	-0.007	-0.027	65.392	0.053	0.053	0.000	0.000	0.000	0.000
428	A	453	SER	0	-0.028	-0.007	66.036	0.052	0.052	0.000	0.000	0.000	0.000
429	A	454	GLY	0	-0.017	-0.010	67.028	0.042	0.042	0.000	0.000	0.000	0.000
430	A	455	LEU	0	-0.054	-0.028	64.832	0.017	0.017	0.000	0.000	0.000	0.000
431	A	456	GLY	0	-0.018	0.003	62.533	0.079	0.079	0.000	0.000	0.000	0.000
432	A	457	PHE	0	-0.059	-0.014	58.347	0.094	0.094	0.000	0.000	0.000	0.000
433	A	458	ASN	0	0.051	0.023	62.673	-0.169	-0.169	0.000	0.000	0.000	0.000
434	A	459	ASN	0	-0.026	-0.030	62.871	-0.023	-0.023	0.000	0.000	0.000	0.000
435	A	460	VAL	0	-0.005	0.008	62.612	0.082	0.082	0.000	0.000	0.000	0.000
436	A	461	SER	0	-0.033	-0.006	63.335	-0.069	-0.069	0.000	0.000	0.000	0.000
437	A	462	LEU	0	0.008	0.000	63.028	0.051	0.051	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:2:GLU)