FMO DATABASE

FMODB ID: 8N9RY

Calculation Name: 2P3E-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2P3E

Chain ID: A

ChEMBL ID:

UniProt ID: O67262

Base Structure: X-ray

Registration Date: 2023-09-27

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	403
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6939938.017404
FMO2-HF: Nuclear repulsion	6783725.86322
FMO2-HF: Total energy	-156212.154184
FMO2-MP2: Total energy	-156674.624953

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.
6.824	19.253	3.993	-6.587	-9.836	0.066

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 : -0.857 / q_NPA : -0.937

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	LEU	0	0.011	0.007	2.458	-15.079	-9.316	2.352	-3.653	-4.462	0.037
4	A	5	LYS	1	0.866	0.921	2.637	-83.646	-78.197	1.637	-2.701	-4.385	0.029
5	A	6	GLU	-1	-0.856	-0.904	3.486	21.361	22.062	0.006	-0.146	-0.562	0.000
6	A	7	TYR	0	-0.105	-0.063	5.705	-3.469	-3.469	0.000	0.000	0.000	0.000
7	A	8	ASN	0	0.015	-0.023	7.797	-2.449	-2.449	0.000	0.000	0.000	0.000
8	A	9	PRO	0	0.060	0.039	6.557	4.906	4.906	0.000	0.000	0.000	0.000
9	A	10	TYR	0	-0.033	-0.018	7.302	2.506	2.506	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.004	0.007	6.462	-2.617	-2.617	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.798	-0.891	4.275	51.070	51.355	-0.001	-0.044	-0.240	0.000
12	A	13	TYR	0	-0.013	-0.026	4.220	-8.018	-7.787	-0.001	-0.043	-0.187	0.000
13	A	14	ARG	1	0.804	0.888	6.445	-26.792	-26.792	0.000	0.000	0.000	0.000
14	A	15	ASP	-1	-0.883	-0.943	9.554	22.218	22.218	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.019	-0.004	9.799	-1.818	-1.818	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.796	-0.893	10.738	19.634	19.634	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.042	-0.003	7.011	2.759	2.759	0.000	0.000	0.000	0.000
18	A	19	PHE	0	-0.020	-0.017	8.576	-4.145	-4.145	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.023	-0.001	9.030	3.549	3.549	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.728	-0.824	11.287	17.888	17.888	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.022	-0.008	11.952	-1.840	-1.840	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.023	0.000	13.641	-1.315	-1.315	0.000	0.000	0.000	0.000
23	A	24	SER	0	0.027	0.037	13.427	1.866	1.866	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.043	-0.015	11.343	-1.608	-1.608	0.000	0.000	0.000	0.000
25	A	26	LYS	1	0.819	0.909	14.694	-19.251	-19.251	0.000	0.000	0.000	0.000
26	A	27	GLU	-1	-0.852	-0.935	16.762	16.643	16.643	0.000	0.000	0.000	0.000
27	A	28	LEU	0	-0.030	-0.003	16.080	-1.156	-1.156	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.004	-0.002	18.507	-0.899	-0.899	0.000	0.000	0.000	0.000
29	A	30	GLN	0	-0.041	-0.022	20.242	-0.659	-0.659	0.000	0.000	0.000	0.000
30	A	31	THR	0	-0.060	-0.025	22.257	-0.825	-0.825	0.000	0.000	0.000	0.000
31	A	32	PHE	0	-0.033	-0.034	22.010	-0.703	-0.703	0.000	0.000	0.000	0.000
32	A	33	GLY	0	0.009	0.031	23.854	-0.522	-0.522	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.057	-0.056	20.585	0.635	0.635	0.000	0.000	0.000	0.000
34	A	35	PRO	0	0.020	0.006	22.394	-0.459	-0.459	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.055	-0.013	19.323	-0.601	-0.601	0.000	0.000	0.000	0.000
36	A	37	TYR	0	0.000	-0.009	19.350	1.009	1.009	0.000	0.000	0.000	0.000
37	A	38	VAL	0	-0.030	-0.018	15.973	-0.552	-0.552	0.000	0.000	0.000	0.000
38	A	39	TYR	0	-0.015	-0.036	16.452	1.029	1.029	0.000	0.000	0.000	0.000
39	A	40	SER	0	-0.037	-0.039	13.873	0.121	0.121	0.000	0.000	0.000	0.000
40	A	41	SER	0	0.010	-0.050	16.018	-0.579	-0.579	0.000	0.000	0.000	0.000
41	A	42	ASN	0	-0.040	-0.053	15.588	-1.368	-1.368	0.000	0.000	0.000	0.000
42	A	43	PHE	0	0.027	0.020	11.585	-0.155	-0.155	0.000	0.000	0.000	0.000
43	A	44	ILE	0	0.005	0.003	15.464	-0.595	-0.595	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.868	0.930	18.997	-15.194	-15.194	0.000	0.000	0.000	0.000
45	A	46	GLU	-1	-0.919	-0.960	13.744	20.007	20.007	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.842	0.909	12.542	-20.269	-20.269	0.000	0.000	0.000	0.000
47	A	48	PHE	0	-0.025	-0.016	17.756	-0.655	-0.655	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.854	-0.941	20.013	12.599	12.599	0.000	0.000	0.000	0.000
49	A	50	ALA	0	-0.016	0.006	17.185	-0.454	-0.454	0.000	0.000	0.000	0.000
50	A	51	TYR	0	0.015	-0.011	19.249	-0.500	-0.500	0.000	0.000	0.000	0.000
51	A	52	ARG	1	0.931	0.974	22.377	-11.465	-11.465	0.000	0.000	0.000	0.000
52	A	53	LYS	1	0.818	0.899	20.214	-14.701	-14.701	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.010	0.027	21.217	-0.279	-0.279	0.000	0.000	0.000	0.000
54	A	55	PHE	0	-0.028	-0.019	23.187	-0.395	-0.395	0.000	0.000	0.000	0.000
55	A	56	PRO	0	-0.002	0.008	26.547	-0.166	-0.166	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.919	-0.958	28.475	9.096	9.096	0.000	0.000	0.000	0.000
57	A	58	ALA	0	-0.042	-0.021	28.870	-0.322	-0.322	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.079	-0.036	30.508	0.094	0.094	0.000	0.000	0.000	0.000
59	A	60	ILE	0	0.020	0.003	25.113	0.086	0.086	0.000	0.000	0.000	0.000
60	A	61	CYS	0	0.002	0.006	28.516	-0.014	-0.014	0.000	0.000	0.000	0.000
61	A	62	TYR	0	-0.006	-0.007	24.527	0.370	0.370	0.000	0.000	0.000	0.000
62	A	63	ALA	0	0.033	0.023	26.912	-0.375	-0.375	0.000	0.000	0.000	0.000
63	A	64	VAL	0	-0.006	-0.019	27.611	0.415	0.415	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.853	0.904	28.945	-9.809	-9.809	0.000	0.000	0.000	0.000
65	A	66	ALA	0	-0.078	-0.020	24.240	0.147	0.147	0.000	0.000	0.000	0.000
66	A	67	ASN	0	-0.020	-0.041	22.881	-0.020	-0.020	0.000	0.000	0.000	0.000
67	A	68	PHE	0	0.090	0.060	26.334	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	69	ASN	0	-0.005	-0.027	26.106	-0.494	-0.494	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.021	0.001	28.190	0.117	0.117	0.000	0.000	0.000	0.000
70	A	71	HIS	0	0.012	0.002	27.011	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.009	0.005	22.562	0.219	0.219	0.000	0.000	0.000	0.000
72	A	73	VAL	0	0.028	0.011	25.803	0.120	0.120	0.000	0.000	0.000	0.000
73	A	74	LYS	1	0.822	0.896	28.719	-10.360	-10.360	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.035	-0.003	22.109	-0.101	-0.101	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.014	-0.002	23.145	0.063	0.063	0.000	0.000	0.000	0.000
76	A	77	GLY	0	0.027	0.012	26.763	-0.151	-0.151	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.859	-0.920	28.895	10.319	10.319	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.063	-0.013	23.694	0.032	0.032	0.000	0.000	0.000	0.000
79	A	80	GLY	0	-0.028	-0.014	27.980	-0.033	-0.033	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.057	-0.018	27.450	-0.177	-0.177	0.000	0.000	0.000	0.000
81	A	82	GLY	0	0.046	-0.001	29.337	-0.347	-0.347	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.071	-0.041	30.584	0.381	0.381	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.781	-0.857	30.617	9.625	9.625	0.000	0.000	0.000	0.000
84	A	85	ILE	0	-0.038	-0.020	32.183	0.255	0.255	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.020	-0.031	34.070	-0.156	-0.156	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.005	0.009	36.573	-0.178	-0.178	0.000	0.000	0.000	0.000
87	A	88	GLY	0	0.059	0.016	38.923	0.073	0.073	0.000	0.000	0.000	0.000
88	A	89	GLY	0	-0.023	-0.012	38.206	-0.010	-0.010	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.828	-0.937	33.622	9.736	9.736	0.000	0.000	0.000	0.000
90	A	91	LEU	0	0.038	0.034	36.068	0.179	0.179	0.000	0.000	0.000	0.000
91	A	92	TYR	0	-0.004	-0.003	37.103	0.135	0.135	0.000	0.000	0.000	0.000
92	A	93	LEU	0	-0.042	-0.008	31.433	0.013	0.013	0.000	0.000	0.000	0.000
93	A	94	ALA	0	0.035	0.013	34.320	0.155	0.155	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.883	0.942	35.341	-7.412	-7.412	0.000	0.000	0.000	0.000
95	A	96	LYS	1	0.857	0.937	35.435	-8.959	-8.959	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.075	-0.039	32.348	0.034	0.034	0.000	0.000	0.000	0.000
97	A	98	GLY	0	-0.002	0.006	33.945	0.192	0.192	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.059	-0.022	31.336	0.011	0.011	0.000	0.000	0.000	0.000
99	A	100	PRO	0	-0.044	-0.005	35.602	-0.155	-0.155	0.000	0.000	0.000	0.000
100	A	101	PRO	0	0.086	0.026	37.925	0.201	0.201	0.000	0.000	0.000	0.000
101	A	102	GLU	-1	-0.849	-0.922	39.113	8.043	8.043	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.873	0.929	33.052	-9.131	-9.131	0.000	0.000	0.000	0.000
103	A	104	ILE	0	-0.031	-0.007	34.795	0.308	0.308	0.000	0.000	0.000	0.000
104	A	105	VAL	0	0.026	0.020	34.367	-0.260	-0.260	0.000	0.000	0.000	0.000
105	A	106	TYR	0	-0.025	-0.022	36.151	0.152	0.152	0.000	0.000	0.000	0.000
106	A	107	ALA	0	0.025	0.022	35.286	-0.222	-0.222	0.000	0.000	0.000	0.000
107	A	108	GLY	0	0.014	0.001	37.436	0.012	0.012	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.011	-0.023	38.266	-0.142	-0.142	0.000	0.000	0.000	0.000
109	A	110	GLY	0	-0.047	-0.003	40.100	-0.169	-0.169	0.000	0.000	0.000	0.000
110	A	111	LYS	1	0.802	0.901	40.704	-7.524	-7.524	0.000	0.000	0.000	0.000
111	A	112	THR	0	-0.039	-0.044	44.170	-0.228	-0.228	0.000	0.000	0.000	0.000
112	A	113	GLU	-1	-0.812	-0.917	47.245	6.182	6.182	0.000	0.000	0.000	0.000
113	A	114	LYS	1	0.939	0.967	48.104	-6.464	-6.464	0.000	0.000	0.000	0.000
114	A	115	GLU	-1	-0.790	-0.860	42.191	7.596	7.596	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.031	0.017	44.578	0.098	0.098	0.000	0.000	0.000	0.000
116	A	117	THR	0	0.007	-0.005	46.690	-0.060	-0.060	0.000	0.000	0.000	0.000
117	A	118	ASP	-1	-0.896	-0.944	45.308	7.185	7.185	0.000	0.000	0.000	0.000
118	A	119	ALA	0	0.017	0.022	43.233	0.049	0.049	0.000	0.000	0.000	0.000
119	A	120	VAL	0	0.015	-0.001	44.660	0.042	0.042	0.000	0.000	0.000	0.000
120	A	121	ASP	-1	-0.893	-0.944	47.533	6.363	6.363	0.000	0.000	0.000	0.000
121	A	122	SER	0	-0.069	-0.060	43.774	0.023	0.023	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.905	-0.935	44.828	6.604	6.604	0.000	0.000	0.000	0.000
123	A	124	ILE	0	-0.082	-0.034	40.490	0.136	0.136	0.000	0.000	0.000	0.000
124	A	125	LEU	0	-0.057	-0.003	37.285	-0.156	-0.156	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.035	-0.013	37.759	-0.230	-0.230	0.000	0.000	0.000	0.000
126	A	127	PHE	0	0.036	0.005	40.074	0.195	0.195	0.000	0.000	0.000	0.000
127	A	128	ASN	0	-0.013	-0.018	35.780	-0.297	-0.297	0.000	0.000	0.000	0.000
128	A	129	VAL	0	-0.021	-0.023	39.907	0.070	0.070	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.793	-0.912	38.158	8.199	8.199	0.000	0.000	0.000	0.000
130	A	131	SER	0	-0.040	-0.014	42.670	-0.116	-0.116	0.000	0.000	0.000	0.000
131	A	132	ARG	1	0.854	0.892	46.396	-5.997	-5.997	0.000	0.000	0.000	0.000
132	A	133	GLN	0	0.010	0.009	49.760	0.015	0.015	0.000	0.000	0.000	0.000
133	A	134	GLU	-1	-0.742	-0.862	44.012	7.204	7.204	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.008	0.013	47.328	-0.014	-0.014	0.000	0.000	0.000	0.000
135	A	136	ASP	-1	-0.801	-0.892	49.807	5.782	5.782	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.003	-0.001	50.307	-0.062	-0.062	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.005	-0.002	45.743	-0.041	-0.041	0.000	0.000	0.000	0.000
138	A	139	ASN	0	0.018	0.005	50.262	-0.035	-0.035	0.000	0.000	0.000	0.000
139	A	140	GLU	-1	-0.953	-0.963	53.339	5.503	5.503	0.000	0.000	0.000	0.000
140	A	141	ILE	0	-0.015	-0.009	50.260	-0.058	-0.058	0.000	0.000	0.000	0.000
141	A	142	ALA	0	-0.012	-0.013	51.374	-0.033	-0.033	0.000	0.000	0.000	0.000
142	A	143	GLY	0	0.046	0.023	53.138	-0.056	-0.056	0.000	0.000	0.000	0.000
143	A	144	LYS	1	0.852	0.932	56.281	-5.455	-5.455	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.031	-0.025	51.600	-0.053	-0.053	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.038	0.003	55.635	-0.003	-0.003	0.000	0.000	0.000	0.000
146	A	147	LYS	1	0.742	0.872	50.002	-6.378	-6.378	0.000	0.000	0.000	0.000
147	A	148	LYS	1	0.875	0.933	50.929	-5.892	-5.892	0.000	0.000	0.000	0.000
148	A	149	ALA	0	0.033	0.026	47.699	0.113	0.113	0.000	0.000	0.000	0.000
149	A	150	ARG	1	0.835	0.903	44.418	-6.828	-6.828	0.000	0.000	0.000	0.000
150	A	151	ILE	0	-0.010	-0.002	43.906	0.144	0.144	0.000	0.000	0.000	0.000
151	A	152	ALA	0	0.035	0.019	40.276	-0.034	-0.034	0.000	0.000	0.000	0.000
152	A	153	ILE	0	-0.029	-0.008	42.264	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	154	ARG	1	0.855	0.935	34.059	-8.476	-8.476	0.000	0.000	0.000	0.000
154	A	155	VAL	0	-0.026	-0.026	38.101	-0.173	-0.173	0.000	0.000	0.000	0.000
155	A	156	ASN	0	-0.072	-0.044	36.589	0.415	0.415	0.000	0.000	0.000	0.000
156	A	157	PRO	0	-0.009	0.007	34.530	-0.138	-0.138	0.000	0.000	0.000	0.000
157	A	174	SER	0	0.017	-0.007	36.433	0.044	0.044	0.000	0.000	0.000	0.000
158	A	175	LYS	1	0.913	0.957	37.772	-8.330	-8.330	0.000	0.000	0.000	0.000
159	A	176	PHE	0	-0.047	-0.027	35.093	-0.019	-0.019	0.000	0.000	0.000	0.000
160	A	177	GLY	0	0.061	0.044	38.938	0.015	0.015	0.000	0.000	0.000	0.000
161	A	178	VAL	0	-0.017	0.003	40.002	-0.149	-0.149	0.000	0.000	0.000	0.000
162	A	179	ASP	-1	-0.761	-0.850	41.246	7.244	7.244	0.000	0.000	0.000	0.000
163	A	180	ILE	0	0.047	0.013	38.750	-0.155	-0.155	0.000	0.000	0.000	0.000
164	A	181	ARG	1	0.807	0.866	41.937	-7.050	-7.050	0.000	0.000	0.000	0.000
165	A	182	GLU	-1	-0.959	-0.970	45.016	6.113	6.113	0.000	0.000	0.000	0.000
166	A	183	ALA	0	0.002	0.003	43.569	-0.070	-0.070	0.000	0.000	0.000	0.000
167	A	184	GLN	0	0.046	0.024	45.686	-0.012	-0.012	0.000	0.000	0.000	0.000
168	A	185	LYS	1	0.955	0.990	48.291	-5.926	-5.926	0.000	0.000	0.000	0.000
169	A	186	GLU	-1	-0.757	-0.854	47.011	6.125	6.125	0.000	0.000	0.000	0.000
170	A	187	TYR	0	0.014	-0.013	42.711	-0.021	-0.021	0.000	0.000	0.000	0.000
171	A	188	GLU	-1	-0.839	-0.923	48.965	5.659	5.659	0.000	0.000	0.000	0.000
172	A	189	TYR	0	-0.142	-0.094	52.022	-0.163	-0.163	0.000	0.000	0.000	0.000
173	A	190	ALA	0	0.061	0.016	49.521	-0.077	-0.077	0.000	0.000	0.000	0.000
174	A	191	SER	0	-0.065	-0.041	51.572	-0.075	-0.075	0.000	0.000	0.000	0.000
175	A	192	LYS	1	0.886	0.948	53.420	-5.562	-5.562	0.000	0.000	0.000	0.000
176	A	193	LEU	0	-0.069	-0.009	52.565	-0.104	-0.104	0.000	0.000	0.000	0.000
177	A	194	GLU	-1	-0.886	-0.939	54.620	5.351	5.351	0.000	0.000	0.000	0.000
178	A	195	ASN	0	-0.042	-0.022	54.346	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	196	LEU	0	-0.016	0.001	49.441	0.141	0.141	0.000	0.000	0.000	0.000
180	A	197	GLU	-1	-0.846	-0.894	48.313	6.387	6.387	0.000	0.000	0.000	0.000
181	A	198	ILE	0	-0.025	-0.018	46.373	0.157	0.157	0.000	0.000	0.000	0.000
182	A	199	VAL	0	-0.002	-0.001	42.548	-0.034	-0.034	0.000	0.000	0.000	0.000
183	A	200	GLY	0	0.039	0.008	40.694	0.133	0.133	0.000	0.000	0.000	0.000
184	A	201	ILE	0	-0.026	0.015	38.531	-0.186	-0.186	0.000	0.000	0.000	0.000
185	A	202	HIS	0	-0.017	-0.008	33.193	-0.077	-0.077	0.000	0.000	0.000	0.000
186	A	203	CYS	0	-0.043	-0.001	32.536	-0.175	-0.175	0.000	0.000	0.000	0.000
187	A	204	HIS	0	0.047	0.020	27.618	0.177	0.177	0.000	0.000	0.000	0.000
188	A	205	ILE	0	0.011	0.005	27.393	-0.154	-0.154	0.000	0.000	0.000	0.000
189	A	206	GLY	0	0.019	0.015	28.084	-0.079	-0.079	0.000	0.000	0.000	0.000
190	A	207	SER	0	-0.019	-0.022	25.058	0.354	0.354	0.000	0.000	0.000	0.000
191	A	208	GLN	0	-0.049	-0.026	17.154	-0.115	-0.115	0.000	0.000	0.000	0.000
192	A	209	ILE	0	0.035	0.031	21.537	0.026	0.026	0.000	0.000	0.000	0.000
193	A	210	LEU	0	-0.014	-0.011	15.435	0.263	0.263	0.000	0.000	0.000	0.000
194	A	211	ASP	-1	-0.813	-0.877	18.443	11.934	11.934	0.000	0.000	0.000	0.000
195	A	212	ILE	0	0.001	-0.011	20.140	-0.468	-0.468	0.000	0.000	0.000	0.000
196	A	213	SER	0	0.019	-0.020	22.647	-0.431	-0.431	0.000	0.000	0.000	0.000
197	A	214	PRO	0	-0.026	-0.021	25.096	-0.362	-0.362	0.000	0.000	0.000	0.000
198	A	215	TYR	0	-0.015	-0.035	23.838	-0.157	-0.157	0.000	0.000	0.000	0.000
199	A	216	ARG	1	0.843	0.924	28.139	-9.625	-9.625	0.000	0.000	0.000	0.000
200	A	217	GLU	-1	-0.799	-0.874	29.813	8.067	8.067	0.000	0.000	0.000	0.000
201	A	218	ALA	0	-0.039	-0.030	31.102	-0.274	-0.274	0.000	0.000	0.000	0.000
202	A	219	VAL	0	0.034	0.003	30.362	-0.236	-0.236	0.000	0.000	0.000	0.000
203	A	220	GLU	-1	-0.879	-0.941	33.232	8.243	8.243	0.000	0.000	0.000	0.000
204	A	221	LYS	1	0.800	0.879	35.552	-8.132	-8.132	0.000	0.000	0.000	0.000
205	A	222	VAL	0	0.003	0.003	35.340	-0.222	-0.222	0.000	0.000	0.000	0.000
206	A	223	VAL	0	0.034	0.020	35.986	-0.198	-0.198	0.000	0.000	0.000	0.000
207	A	224	SER	0	0.006	0.018	38.674	-0.227	-0.227	0.000	0.000	0.000	0.000
208	A	225	LEU	0	-0.014	-0.017	40.962	-0.209	-0.209	0.000	0.000	0.000	0.000
209	A	226	TYR	0	0.027	-0.009	40.423	-0.129	-0.129	0.000	0.000	0.000	0.000
210	A	227	GLU	-1	-0.931	-0.950	42.142	6.901	6.901	0.000	0.000	0.000	0.000
211	A	228	SER	0	-0.061	-0.036	44.531	-0.223	-0.223	0.000	0.000	0.000	0.000
212	A	229	LEU	0	-0.013	-0.019	44.364	-0.171	-0.171	0.000	0.000	0.000	0.000
213	A	230	THR	0	0.005	-0.006	45.022	-0.109	-0.109	0.000	0.000	0.000	0.000
214	A	231	GLN	0	-0.080	-0.032	47.305	-0.226	-0.226	0.000	0.000	0.000	0.000
215	A	232	LYS	1	0.748	0.871	50.267	-5.827	-5.827	0.000	0.000	0.000	0.000
216	A	233	GLY	0	0.000	0.003	51.299	-0.103	-0.103	0.000	0.000	0.000	0.000
217	A	234	PHE	0	-0.063	-0.030	48.011	-0.013	-0.013	0.000	0.000	0.000	0.000
218	A	235	ASP	-1	-0.826	-0.895	46.769	6.604	6.604	0.000	0.000	0.000	0.000
219	A	236	ILE	0	-0.022	-0.005	41.388	0.065	0.065	0.000	0.000	0.000	0.000
220	A	237	LYS	1	0.853	0.907	42.207	-6.613	-6.613	0.000	0.000	0.000	0.000
221	A	238	TYR	0	-0.018	-0.021	37.696	0.115	0.115	0.000	0.000	0.000	0.000
222	A	239	LEU	0	0.002	-0.003	35.696	-0.149	-0.149	0.000	0.000	0.000	0.000
223	A	240	ASP	-1	-0.829	-0.927	32.856	9.389	9.389	0.000	0.000	0.000	0.000
224	A	241	ILE	0	0.020	-0.015	28.530	-0.143	-0.143	0.000	0.000	0.000	0.000
225	A	242	GLY	0	0.026	0.035	30.066	0.185	0.185	0.000	0.000	0.000	0.000
226	A	243	GLY	0	0.030	0.016	26.197	0.284	0.284	0.000	0.000	0.000	0.000
227	A	244	GLY	0	-0.043	-0.023	24.749	-0.150	-0.150	0.000	0.000	0.000	0.000
228	A	245	LEU	0	0.046	0.036	19.726	0.151	0.151	0.000	0.000	0.000	0.000
229	A	246	GLY	0	-0.037	-0.015	18.913	0.158	0.158	0.000	0.000	0.000	0.000
230	A	247	ILE	0	-0.052	-0.019	15.038	0.176	0.176	0.000	0.000	0.000	0.000
231	A	248	LYS	1	0.776	0.877	7.407	-26.886	-26.886	0.000	0.000	0.000	0.000
232	A	249	TYR	0	0.002	0.007	12.841	0.153	0.153	0.000	0.000	0.000	0.000
233	A	250	LYS	1	0.890	0.948	13.128	-14.457	-14.457	0.000	0.000	0.000	0.000
234	A	251	PRO	0	0.000	-0.004	9.146	0.565	0.565	0.000	0.000	0.000	0.000
235	A	252	GLU	-1	-0.819	-0.906	8.955	19.252	19.252	0.000	0.000	0.000	0.000
236	A	253	ASP	-1	-0.828	-0.891	11.364	16.887	16.887	0.000	0.000	0.000	0.000
237	A	254	LYS	1	0.860	0.910	6.896	-22.170	-22.170	0.000	0.000	0.000	0.000
238	A	255	GLU	-1	-0.816	-0.881	11.455	19.698	19.698	0.000	0.000	0.000	0.000
239	A	256	PRO	0	0.011	0.026	13.481	0.384	0.384	0.000	0.000	0.000	0.000
240	A	257	ALA	0	-0.012	-0.012	14.686	0.501	0.501	0.000	0.000	0.000	0.000
241	A	258	PRO	0	-0.008	-0.024	16.461	-0.663	-0.663	0.000	0.000	0.000	0.000
242	A	259	GLN	0	-0.014	-0.022	18.348	-0.413	-0.413	0.000	0.000	0.000	0.000
243	A	260	ASP	-1	-0.790	-0.887	16.605	14.861	14.861	0.000	0.000	0.000	0.000
244	A	261	LEU	0	-0.046	-0.020	19.998	-0.525	-0.525	0.000	0.000	0.000	0.000
245	A	262	ALA	0	0.011	-0.004	22.913	-0.522	-0.522	0.000	0.000	0.000	0.000
246	A	263	ASP	-1	-0.889	-0.944	21.844	11.698	11.698	0.000	0.000	0.000	0.000
247	A	264	LEU	0	-0.082	-0.027	24.046	-0.461	-0.461	0.000	0.000	0.000	0.000
248	A	265	LEU	0	0.011	0.001	25.745	-0.436	-0.436	0.000	0.000	0.000	0.000
249	A	266	LYS	1	1.004	1.016	27.964	-9.916	-9.916	0.000	0.000	0.000	0.000
250	A	267	ASP	-1	-0.918	-0.965	29.735	8.909	8.909	0.000	0.000	0.000	0.000
251	A	268	LEU	0	-0.013	0.010	31.394	-0.265	-0.265	0.000	0.000	0.000	0.000
252	A	269	LEU	0	-0.013	-0.024	30.423	-0.210	-0.210	0.000	0.000	0.000	0.000
253	A	270	GLU	-1	-0.894	-0.931	33.818	8.218	8.218	0.000	0.000	0.000	0.000
254	A	271	ASN	0	-0.049	-0.031	35.193	-0.414	-0.414	0.000	0.000	0.000	0.000
255	A	272	VAL	0	-0.002	0.025	36.438	-0.279	-0.279	0.000	0.000	0.000	0.000
256	A	273	LYS	1	0.805	0.885	37.877	-7.108	-7.108	0.000	0.000	0.000	0.000
257	A	274	ALA	0	-0.021	0.012	38.710	0.023	0.023	0.000	0.000	0.000	0.000
258	A	275	LYS	1	0.935	0.980	34.128	-8.497	-8.497	0.000	0.000	0.000	0.000
259	A	276	ILE	0	0.046	0.020	30.813	-0.046	-0.046	0.000	0.000	0.000	0.000
260	A	277	ILE	0	-0.022	-0.012	31.802	0.125	0.125	0.000	0.000	0.000	0.000
261	A	278	LEU	0	0.025	0.020	25.574	0.066	0.066	0.000	0.000	0.000	0.000
262	A	279	GLU	-1	-0.828	-0.917	28.115	9.568	9.568	0.000	0.000	0.000	0.000
263	A	280	PRO	0	-0.015	0.007	22.721	0.207	0.207	0.000	0.000	0.000	0.000
264	A	281	GLY	0	0.079	0.029	24.055	-0.177	-0.177	0.000	0.000	0.000	0.000
265	A	282	ARG	1	0.877	0.914	19.491	-13.098	-13.098	0.000	0.000	0.000	0.000
266	A	283	SER	0	-0.007	-0.013	18.134	0.559	0.559	0.000	0.000	0.000	0.000
267	A	284	ILE	0	0.014	0.029	17.873	0.643	0.643	0.000	0.000	0.000	0.000
268	A	285	MET	0	0.025	0.007	18.546	0.873	0.873	0.000	0.000	0.000	0.000
269	A	286	GLY	0	-0.022	-0.017	18.215	0.511	0.511	0.000	0.000	0.000	0.000
270	A	287	ASN	0	0.005	0.001	12.754	0.353	0.353	0.000	0.000	0.000	0.000
271	A	288	ALA	0	0.012	0.039	13.476	1.714	1.714	0.000	0.000	0.000	0.000
272	A	289	GLY	0	0.001	0.002	15.766	0.047	0.047	0.000	0.000	0.000	0.000
273	A	290	ILE	0	-0.050	-0.015	11.760	0.689	0.689	0.000	0.000	0.000	0.000
274	A	291	LEU	0	-0.008	0.000	15.272	-1.004	-1.004	0.000	0.000	0.000	0.000
275	A	292	ILE	0	-0.020	-0.007	14.458	0.769	0.769	0.000	0.000	0.000	0.000
276	A	293	THR	0	-0.005	-0.037	17.629	-1.186	-1.186	0.000	0.000	0.000	0.000
277	A	294	GLN	0	0.010	-0.005	19.125	0.285	0.285	0.000	0.000	0.000	0.000
278	A	295	VAL	0	0.018	0.007	19.914	-0.653	-0.653	0.000	0.000	0.000	0.000
279	A	296	GLN	0	-0.035	-0.012	22.624	-0.775	-0.775	0.000	0.000	0.000	0.000
280	A	297	PHE	0	-0.003	-0.012	26.429	-0.417	-0.417	0.000	0.000	0.000	0.000
281	A	298	LEU	0	0.035	0.038	23.176	0.323	0.323	0.000	0.000	0.000	0.000
282	A	299	LYS	1	0.914	0.954	27.139	-9.986	-9.986	0.000	0.000	0.000	0.000
283	A	300	ASP	-1	-0.743	-0.846	28.699	11.279	11.279	0.000	0.000	0.000	0.000
284	A	301	LYS	1	0.870	0.934	30.904	-9.503	-9.503	0.000	0.000	0.000	0.000
285	A	302	GLY	0	0.005	0.003	32.605	0.076	0.076	0.000	0.000	0.000	0.000
286	A	303	SER	0	0.011	-0.002	30.448	0.034	0.034	0.000	0.000	0.000	0.000
287	A	304	LYS	1	0.786	0.897	26.390	-11.085	-11.085	0.000	0.000	0.000	0.000
288	A	305	HIS	1	0.867	0.915	24.769	-11.828	-11.828	0.000	0.000	0.000	0.000
289	A	306	PHE	0	-0.028	-0.014	25.633	0.128	0.128	0.000	0.000	0.000	0.000
290	A	307	ILE	0	0.029	0.009	20.097	-0.152	-0.152	0.000	0.000	0.000	0.000
291	A	308	ILE	0	-0.010	-0.002	23.959	0.084	0.084	0.000	0.000	0.000	0.000
292	A	309	VAL	0	0.013	0.013	20.777	0.110	0.110	0.000	0.000	0.000	0.000
293	A	310	ASP	-1	-0.782	-0.852	23.302	12.960	12.960	0.000	0.000	0.000	0.000
294	A	311	ALA	0	0.001	0.000	22.360	-0.345	-0.345	0.000	0.000	0.000	0.000
295	A	312	GLY	0	0.051	0.018	24.455	0.101	0.101	0.000	0.000	0.000	0.000
296	A	313	MET	0	-0.035	-0.015	25.820	0.190	0.190	0.000	0.000	0.000	0.000
297	A	314	ASN	0	-0.057	-0.036	27.617	-0.119	-0.119	0.000	0.000	0.000	0.000
298	A	315	ASP	-1	-0.817	-0.898	24.214	11.922	11.922	0.000	0.000	0.000	0.000
299	A	316	LEU	0	0.008	0.013	19.837	0.264	0.264	0.000	0.000	0.000	0.000
300	A	317	ILE	0	0.063	0.033	24.174	0.054	0.054	0.000	0.000	0.000	0.000
301	A	318	ARG	1	0.882	0.935	19.650	-14.534	-14.534	0.000	0.000	0.000	0.000
302	A	319	PRO	0	-0.020	-0.006	20.936	-0.275	-0.275	0.000	0.000	0.000	0.000
303	A	320	SER	0	-0.022	-0.016	23.514	-0.388	-0.388	0.000	0.000	0.000	0.000
304	A	321	ILE	0	-0.003	-0.007	27.176	-0.327	-0.327	0.000	0.000	0.000	0.000
305	A	322	TYR	0	-0.059	-0.035	25.224	-0.191	-0.191	0.000	0.000	0.000	0.000
306	A	323	ASN	0	-0.013	0.009	25.053	0.110	0.110	0.000	0.000	0.000	0.000
307	A	324	ALA	0	-0.048	-0.006	21.181	0.341	0.341	0.000	0.000	0.000	0.000
308	A	325	TYR	0	-0.024	-0.029	12.725	-0.502	-0.502	0.000	0.000	0.000	0.000
309	A	326	HIS	0	0.044	0.021	15.742	-0.647	-0.647	0.000	0.000	0.000	0.000
310	A	327	HIS	0	0.103	0.065	8.479	-2.650	-2.650	0.000	0.000	0.000	0.000
311	A	328	ILE	0	-0.019	-0.011	12.863	0.041	0.041	0.000	0.000	0.000	0.000
312	A	329	ILE	0	-0.002	0.008	7.531	0.379	0.379	0.000	0.000	0.000	0.000
313	A	330	PRO	0	0.020	0.028	10.316	-1.557	-1.557	0.000	0.000	0.000	0.000
314	A	331	VAL	0	0.022	0.006	10.543	2.831	2.831	0.000	0.000	0.000	0.000
315	A	332	GLU	-1	-0.818	-0.889	11.517	19.070	19.070	0.000	0.000	0.000	0.000
316	A	333	THR	0	-0.065	-0.026	8.630	-0.680	-0.680	0.000	0.000	0.000	0.000
317	A	334	LYS	1	0.853	0.908	11.735	-19.184	-19.184	0.000	0.000	0.000	0.000
318	A	335	GLU	-1	-0.913	-0.964	14.328	16.306	16.306	0.000	0.000	0.000	0.000
319	A	336	ARG	1	0.779	0.881	11.334	-25.625	-25.625	0.000	0.000	0.000	0.000
320	A	337	LYS	1	0.858	0.921	15.335	-14.275	-14.275	0.000	0.000	0.000	0.000
321	A	338	LYS	1	0.827	0.916	13.854	-18.376	-18.376	0.000	0.000	0.000	0.000
322	A	339	VAL	0	0.029	0.029	18.243	-0.954	-0.954	0.000	0.000	0.000	0.000
323	A	340	VAL	0	0.033	0.019	19.053	0.721	0.721	0.000	0.000	0.000	0.000
324	A	341	ALA	0	-0.024	-0.028	20.800	-0.726	-0.726	0.000	0.000	0.000	0.000
325	A	342	ASP	-1	-0.777	-0.860	21.673	12.238	12.238	0.000	0.000	0.000	0.000
326	A	343	ILE	0	-0.040	-0.018	18.007	-0.065	-0.065	0.000	0.000	0.000	0.000
327	A	344	VAL	0	0.017	-0.008	22.322	-0.081	-0.081	0.000	0.000	0.000	0.000
328	A	345	GLY	0	0.073	0.045	25.247	0.291	0.291	0.000	0.000	0.000	0.000
329	A	346	PRO	0	-0.088	-0.046	26.667	-0.348	-0.348	0.000	0.000	0.000	0.000
330	A	347	ILE	0	-0.062	-0.019	29.811	-0.437	-0.437	0.000	0.000	0.000	0.000
331	A	348	CYS	0	-0.028	-0.016	31.933	-0.017	-0.017	0.000	0.000	0.000	0.000
332	A	349	GLU	-1	-0.856	-0.912	32.658	8.472	8.472	0.000	0.000	0.000	0.000
333	A	350	THR	0	-0.026	-0.023	32.256	0.236	0.236	0.000	0.000	0.000	0.000
334	A	351	GLY	0	0.007	0.003	30.490	0.260	0.260	0.000	0.000	0.000	0.000
335	A	352	ASP	-1	-0.755	-0.853	27.879	11.600	11.600	0.000	0.000	0.000	0.000
336	A	353	PHE	0	-0.025	-0.010	23.790	0.111	0.111	0.000	0.000	0.000	0.000
337	A	354	LEU	0	-0.013	-0.017	20.442	0.191	0.191	0.000	0.000	0.000	0.000
338	A	355	ALA	0	-0.057	-0.040	18.833	0.659	0.659	0.000	0.000	0.000	0.000
339	A	356	LEU	0	0.004	0.010	20.873	-0.427	-0.427	0.000	0.000	0.000	0.000
340	A	357	ASP	-1	-0.889	-0.935	21.712	12.220	12.220	0.000	0.000	0.000	0.000
341	A	358	ARG	1	0.879	0.929	15.041	-17.466	-17.466	0.000	0.000	0.000	0.000
342	A	359	GLU	-1	-0.927	-0.975	15.941	16.748	16.748	0.000	0.000	0.000	0.000
343	A	360	ILE	0	-0.015	-0.008	14.069	1.452	1.452	0.000	0.000	0.000	0.000
344	A	361	GLU	-1	-0.800	-0.881	11.896	24.351	24.351	0.000	0.000	0.000	0.000
345	A	362	GLU	-1	-0.847	-0.931	15.764	13.793	13.793	0.000	0.000	0.000	0.000
346	A	363	VAL	0	0.008	0.015	16.975	0.503	0.503	0.000	0.000	0.000	0.000
347	A	364	GLN	0	-0.019	-0.022	19.447	-1.264	-1.264	0.000	0.000	0.000	0.000
348	A	365	ARG	1	0.852	0.903	21.955	-10.680	-10.680	0.000	0.000	0.000	0.000
349	A	366	GLY	0	-0.018	-0.003	23.514	-0.046	-0.046	0.000	0.000	0.000	0.000
350	A	367	GLU	-1	-0.805	-0.877	18.099	16.788	16.788	0.000	0.000	0.000	0.000
351	A	368	TYR	0	0.036	0.005	16.469	-0.448	-0.448	0.000	0.000	0.000	0.000
352	A	369	LEU	0	-0.012	0.002	14.696	1.172	1.172	0.000	0.000	0.000	0.000
353	A	370	ALA	0	0.026	0.006	11.575	-0.977	-0.977	0.000	0.000	0.000	0.000
354	A	371	VAL	0	-0.029	-0.020	13.224	0.845	0.845	0.000	0.000	0.000	0.000
355	A	372	LEU	0	0.021	0.009	8.770	-0.263	-0.263	0.000	0.000	0.000	0.000
356	A	373	SER	0	0.017	-0.018	13.247	-1.373	-1.373	0.000	0.000	0.000	0.000
357	A	374	ALA	0	-0.034	-0.017	15.172	-1.324	-1.324	0.000	0.000	0.000	0.000
358	A	375	GLY	0	0.047	0.020	17.858	-0.834	-0.834	0.000	0.000	0.000	0.000
359	A	376	ALA	0	-0.032	-0.002	19.482	-0.731	-0.731	0.000	0.000	0.000	0.000
360	A	377	TYR	0	-0.072	-0.051	21.992	0.322	0.322	0.000	0.000	0.000	0.000
361	A	378	GLY	0	0.040	0.029	22.525	0.034	0.034	0.000	0.000	0.000	0.000
362	A	379	PHE	0	0.040	0.007	23.497	-0.578	-0.578	0.000	0.000	0.000	0.000
363	A	380	ALA	0	-0.037	-0.014	25.542	-0.479	-0.479	0.000	0.000	0.000	0.000
364	A	381	MET	0	-0.041	-0.019	27.378	-0.298	-0.298	0.000	0.000	0.000	0.000
365	A	382	SER	0	-0.031	-0.001	27.286	-0.215	-0.215	0.000	0.000	0.000	0.000
366	A	383	SER	0	-0.029	-0.026	29.156	-0.438	-0.438	0.000	0.000	0.000	0.000
367	A	384	HIS	0	-0.007	-0.018	31.885	0.022	0.022	0.000	0.000	0.000	0.000
368	A	385	TYR	0	-0.039	-0.040	33.712	-0.308	-0.308	0.000	0.000	0.000	0.000
369	A	386	ASN	0	-0.014	-0.023	34.107	0.291	0.291	0.000	0.000	0.000	0.000
370	A	387	MET	0	0.007	0.015	36.213	0.012	0.012	0.000	0.000	0.000	0.000
371	A	388	ARG	1	0.946	0.988	29.340	-10.247	-10.247	0.000	0.000	0.000	0.000
372	A	389	PRO	0	-0.006	-0.003	31.922	0.056	0.056	0.000	0.000	0.000	0.000
373	A	390	ARG	1	0.857	0.930	28.600	-9.677	-9.677	0.000	0.000	0.000	0.000
374	A	391	ALA	0	-0.005	0.000	24.132	-0.120	-0.120	0.000	0.000	0.000	0.000
375	A	392	ALA	0	0.004	-0.005	25.130	-0.253	-0.253	0.000	0.000	0.000	0.000
376	A	393	GLU	-1	-0.826	-0.887	22.866	13.107	13.107	0.000	0.000	0.000	0.000
377	A	394	VAL	0	-0.008	-0.012	20.320	-0.618	-0.618	0.000	0.000	0.000	0.000
378	A	395	LEU	0	-0.021	-0.002	19.744	0.610	0.610	0.000	0.000	0.000	0.000
379	A	396	VAL	0	0.010	0.001	15.938	-0.628	-0.628	0.000	0.000	0.000	0.000
380	A	397	GLU	-1	-0.816	-0.880	17.983	15.232	15.232	0.000	0.000	0.000	0.000
381	A	398	ASN	0	-0.027	-0.007	16.240	0.186	0.186	0.000	0.000	0.000	0.000
382	A	399	GLY	0	0.015	0.014	16.753	-0.839	-0.839	0.000	0.000	0.000	0.000
383	A	400	SER	0	-0.089	-0.038	18.286	-0.931	-0.931	0.000	0.000	0.000	0.000
384	A	401	VAL	0	0.049	-0.001	19.829	0.664	0.664	0.000	0.000	0.000	0.000
385	A	402	LYS	1	0.889	0.953	22.076	-12.364	-12.364	0.000	0.000	0.000	0.000
386	A	403	LEU	0	-0.004	0.006	23.862	0.334	0.334	0.000	0.000	0.000	0.000
387	A	404	ILE	0	-0.055	-0.029	23.070	-0.559	-0.559	0.000	0.000	0.000	0.000
388	A	405	ARG	1	0.870	0.938	26.605	-10.888	-10.888	0.000	0.000	0.000	0.000
389	A	406	LYS	1	0.953	0.987	27.360	-8.995	-8.995	0.000	0.000	0.000	0.000
390	A	407	ARG	1	0.861	0.922	24.550	-12.113	-12.113	0.000	0.000	0.000	0.000
391	A	408	GLU	-1	-0.757	-0.838	29.669	9.592	9.592	0.000	0.000	0.000	0.000
392	A	409	ASN	0	-0.018	-0.028	32.872	0.174	0.174	0.000	0.000	0.000	0.000
393	A	410	TYR	0	0.044	-0.008	35.563	0.043	0.043	0.000	0.000	0.000	0.000
394	A	411	ASP	-1	-0.842	-0.910	38.154	7.688	7.688	0.000	0.000	0.000	0.000
395	A	412	TYR	0	-0.047	-0.023	34.878	0.007	0.007	0.000	0.000	0.000	0.000
396	A	413	ILE	0	-0.056	-0.025	35.376	-0.056	-0.056	0.000	0.000	0.000	0.000
397	A	414	VAL	0	0.004	-0.007	38.710	-0.081	-0.081	0.000	0.000	0.000	0.000
398	A	415	GLU	-1	-0.915	-0.941	41.761	7.172	7.172	0.000	0.000	0.000	0.000
399	A	416	PRO	0	0.014	0.007	42.264	-0.179	-0.179	0.000	0.000	0.000	0.000
400	A	417	SER	0	-0.081	-0.052	45.423	-0.157	-0.157	0.000	0.000	0.000	0.000
401	A	418	LEU	0	-0.060	-0.022	46.297	-0.130	-0.130	0.000	0.000	0.000	0.000
402	A	419	ASP	-1	-0.949	-0.969	48.549	6.236	6.236	0.000	0.000	0.000	0.000
403	A	420	ILE	0	-0.081	-0.022	49.405	-0.102	-0.102	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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