FMO DATABASE

FMODB ID: N962Q

Calculation Name: 1ULQ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ULQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SJM1

Base Structure: X-ray

Registration Date: 2023-06-26

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	398
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6555665.633383
FMO2-HF: Nuclear repulsion	6405814.926434
FMO2-HF: Total energy	-149850.706949
FMO2-MP2: Total energy	-150285.847294

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:3:GLU)

Summations of interaction energy for fragment #1(A:3: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.
11.339	24.518	6.378	-7.764	-11.789	0.007

Interaction energy analysis for fragmet #1(A:3:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.958 / q_NPA : -0.975

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	5	TRP	0	-0.039	-0.046	2.213	-10.039	-7.195	1.160	-1.602	-2.402	0.000
4	A	6	ILE	0	0.036	0.031	5.809	-1.153	-1.153	0.000	0.000	0.000	0.000
5	A	7	VAL	0	-0.002	-0.017	8.953	-1.032	-1.032	0.000	0.000	0.000	0.000
6	A	8	GLU	-1	-0.822	-0.900	11.332	14.867	14.867	0.000	0.000	0.000	0.000
7	A	9	ALA	0	-0.063	-0.030	14.774	0.847	0.847	0.000	0.000	0.000	0.000
8	A	10	VAL	0	0.030	0.036	17.073	-0.728	-0.728	0.000	0.000	0.000	0.000
9	A	11	ARG	1	0.745	0.824	20.804	-11.180	-11.180	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.043	0.044	23.751	-0.173	-0.173	0.000	0.000	0.000	0.000
11	A	13	PRO	0	-0.042	-0.018	27.432	0.145	0.145	0.000	0.000	0.000	0.000
12	A	14	ILE	0	-0.041	-0.034	27.518	0.059	0.059	0.000	0.000	0.000	0.000
13	A	15	GLY	0	0.009	0.007	31.141	-0.292	-0.292	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.788	0.861	34.575	-7.759	-7.759	0.000	0.000	0.000	0.000
15	A	17	HIS	0	0.031	0.022	37.093	-0.094	-0.094	0.000	0.000	0.000	0.000
16	A	18	GLY	0	-0.016	-0.020	38.290	-0.191	-0.191	0.000	0.000	0.000	0.000
17	A	19	GLY	0	-0.033	-0.011	38.851	-0.199	-0.199	0.000	0.000	0.000	0.000
18	A	20	ALA	0	-0.070	-0.055	37.023	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	21	LEU	0	0.034	0.004	31.805	-0.010	-0.010	0.000	0.000	0.000	0.000
20	A	22	ALA	0	0.037	0.045	35.560	0.122	0.122	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.045	-0.021	37.882	0.006	0.006	0.000	0.000	0.000	0.000
22	A	24	VAL	0	-0.009	0.003	32.529	-0.068	-0.068	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.808	0.897	33.182	-9.027	-9.027	0.000	0.000	0.000	0.000
24	A	26	PRO	0	0.031	0.000	29.632	0.245	0.245	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.787	-0.884	28.191	10.210	10.210	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.843	-0.934	28.152	9.927	9.927	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.080	-0.037	28.387	0.227	0.227	0.000	0.000	0.000	0.000
28	A	30	LEU	0	-0.006	-0.022	21.743	0.256	0.256	0.000	0.000	0.000	0.000
29	A	31	ALA	0	0.051	0.031	24.188	0.602	0.602	0.000	0.000	0.000	0.000
30	A	32	HIS	0	0.006	0.017	25.441	0.437	0.437	0.000	0.000	0.000	0.000
31	A	33	ALA	0	-0.023	-0.004	22.603	0.238	0.238	0.000	0.000	0.000	0.000
32	A	34	LEU	0	-0.018	-0.013	19.322	0.569	0.569	0.000	0.000	0.000	0.000
33	A	35	SER	0	0.002	-0.014	21.217	0.481	0.481	0.000	0.000	0.000	0.000
34	A	36	VAL	0	0.015	0.001	22.936	0.229	0.229	0.000	0.000	0.000	0.000
35	A	37	LEU	0	-0.076	-0.030	16.116	0.277	0.277	0.000	0.000	0.000	0.000
36	A	38	VAL	0	0.017	-0.009	17.538	0.544	0.544	0.000	0.000	0.000	0.000
37	A	39	ASP	-1	-0.897	-0.946	19.678	12.936	12.936	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.802	0.896	20.410	-13.446	-13.446	0.000	0.000	0.000	0.000
39	A	41	SER	0	-0.068	-0.029	16.110	0.412	0.412	0.000	0.000	0.000	0.000
40	A	42	GLY	0	0.007	0.012	17.529	0.381	0.381	0.000	0.000	0.000	0.000
41	A	43	VAL	0	-0.058	-0.027	14.015	0.521	0.521	0.000	0.000	0.000	0.000
42	A	44	PRO	0	0.017	0.011	17.164	-0.409	-0.409	0.000	0.000	0.000	0.000
43	A	45	LYS	1	0.929	0.953	17.547	-12.174	-12.174	0.000	0.000	0.000	0.000
44	A	46	GLU	-1	-0.965	-0.988	18.029	15.223	15.223	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.842	-0.884	13.840	21.448	21.448	0.000	0.000	0.000	0.000
46	A	48	VAL	0	-0.109	-0.054	13.312	1.793	1.793	0.000	0.000	0.000	0.000
47	A	49	GLU	-1	-0.896	-0.938	11.442	23.276	23.276	0.000	0.000	0.000	0.000
48	A	50	ASP	-1	-0.848	-0.937	13.591	17.822	17.822	0.000	0.000	0.000	0.000
49	A	51	VAL	0	-0.029	-0.009	14.338	0.832	0.832	0.000	0.000	0.000	0.000
50	A	52	TYR	0	-0.002	-0.003	12.288	-1.044	-1.044	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.011	-0.006	16.639	0.039	0.039	0.000	0.000	0.000	0.000
52	A	54	GLY	0	-0.018	-0.024	19.633	-0.251	-0.251	0.000	0.000	0.000	0.000
53	A	55	CYS	0	-0.040	-0.020	21.561	-0.407	-0.407	0.000	0.000	0.000	0.000
54	A	56	ALA	0	-0.028	-0.015	25.345	0.003	0.003	0.000	0.000	0.000	0.000
55	A	57	ASN	0	-0.008	-0.019	27.854	-0.329	-0.329	0.000	0.000	0.000	0.000
56	A	58	GLN	0	-0.014	-0.005	25.228	-0.024	-0.024	0.000	0.000	0.000	0.000
57	A	59	ALA	0	-0.003	-0.002	30.315	-0.084	-0.084	0.000	0.000	0.000	0.000
58	A	60	GLY	0	0.009	0.005	33.502	-0.306	-0.306	0.000	0.000	0.000	0.000
59	A	61	GLU	-1	-0.825	-0.893	33.971	8.656	8.656	0.000	0.000	0.000	0.000
60	A	62	ASP	-1	-0.798	-0.907	29.192	9.976	9.976	0.000	0.000	0.000	0.000
61	A	63	ASN	0	-0.082	-0.046	29.262	0.365	0.365	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.904	0.931	29.393	-9.516	-9.516	0.000	0.000	0.000	0.000
63	A	65	ASN	0	0.003	0.014	22.491	0.323	0.323	0.000	0.000	0.000	0.000
64	A	66	VAL	0	0.102	0.047	25.211	0.007	0.007	0.000	0.000	0.000	0.000
65	A	67	ALA	0	0.009	0.030	20.339	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	68	ARG	1	0.858	0.924	22.444	-13.177	-13.177	0.000	0.000	0.000	0.000
67	A	69	MET	0	-0.021	-0.015	23.802	-0.217	-0.217	0.000	0.000	0.000	0.000
68	A	70	ALA	0	0.031	0.005	23.992	-0.213	-0.213	0.000	0.000	0.000	0.000
69	A	71	LEU	0	-0.008	0.001	20.192	-0.202	-0.202	0.000	0.000	0.000	0.000
70	A	72	LEU	0	-0.025	-0.013	23.435	-0.158	-0.158	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.037	-0.006	26.381	-0.264	-0.264	0.000	0.000	0.000	0.000
72	A	74	ALA	0	-0.041	-0.009	24.456	-0.287	-0.287	0.000	0.000	0.000	0.000
73	A	75	GLY	0	-0.029	-0.014	25.687	0.228	0.228	0.000	0.000	0.000	0.000
74	A	76	PHE	0	-0.036	-0.019	18.475	0.204	0.204	0.000	0.000	0.000	0.000
75	A	77	PRO	0	0.019	0.027	20.999	-0.525	-0.525	0.000	0.000	0.000	0.000
76	A	78	VAL	0	0.017	-0.016	22.541	0.342	0.342	0.000	0.000	0.000	0.000
77	A	79	GLU	-1	-0.892	-0.941	19.952	13.176	13.176	0.000	0.000	0.000	0.000
78	A	80	VAL	0	-0.022	0.019	17.085	0.487	0.487	0.000	0.000	0.000	0.000
79	A	81	ALA	0	0.002	0.011	17.305	-1.079	-1.079	0.000	0.000	0.000	0.000
80	A	82	GLY	0	0.085	0.012	18.542	0.252	0.252	0.000	0.000	0.000	0.000
81	A	83	CYS	0	-0.087	-0.030	18.143	-0.970	-0.970	0.000	0.000	0.000	0.000
82	A	84	THR	0	0.018	-0.008	19.475	0.249	0.249	0.000	0.000	0.000	0.000
83	A	85	VAL	0	-0.023	0.001	17.331	-0.326	-0.326	0.000	0.000	0.000	0.000
84	A	86	ASN	0	0.029	-0.007	20.730	-0.225	-0.225	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.809	0.884	18.765	-14.794	-14.794	0.000	0.000	0.000	0.000
86	A	88	LEU	0	0.053	0.016	23.584	-0.054	-0.054	0.000	0.000	0.000	0.000
87	A	89	CYS	0	-0.003	0.018	24.963	0.257	0.257	0.000	0.000	0.000	0.000
88	A	90	GLY	0	0.062	0.018	22.347	0.163	0.163	0.000	0.000	0.000	0.000
89	A	91	SER	0	-0.038	-0.031	20.416	0.765	0.765	0.000	0.000	0.000	0.000
90	A	92	GLY	0	0.035	0.031	19.372	0.615	0.615	0.000	0.000	0.000	0.000
91	A	93	LEU	0	0.030	0.007	15.770	0.696	0.696	0.000	0.000	0.000	0.000
92	A	94	GLU	-1	-0.796	-0.870	15.400	18.744	18.744	0.000	0.000	0.000	0.000
93	A	95	ALA	0	0.029	0.024	15.079	1.000	1.000	0.000	0.000	0.000	0.000
94	A	96	VAL	0	0.008	0.007	11.381	1.078	1.078	0.000	0.000	0.000	0.000
95	A	97	ALA	0	-0.039	-0.023	10.856	2.077	2.077	0.000	0.000	0.000	0.000
96	A	98	GLN	0	-0.037	-0.024	10.265	2.506	2.506	0.000	0.000	0.000	0.000
97	A	99	ALA	0	0.051	0.034	10.127	1.049	1.049	0.000	0.000	0.000	0.000
98	A	100	ALA	0	-0.016	-0.011	6.503	2.727	2.727	0.000	0.000	0.000	0.000
99	A	101	ARG	1	0.828	0.884	5.586	-17.376	-17.376	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.045	0.044	7.456	1.178	1.178	0.000	0.000	0.000	0.000
101	A	103	ILE	0	0.000	0.006	2.414	0.130	1.502	0.600	-0.658	-1.314	0.003
102	A	104	TRP	0	-0.079	-0.052	2.301	2.096	3.793	1.868	-1.160	-2.405	0.004
103	A	105	ALA	0	-0.053	-0.009	3.633	1.151	1.209	0.004	0.172	-0.232	0.000
104	A	106	GLY	0	-0.030	-0.012	4.969	-2.343	-2.194	-0.001	-0.006	-0.142	0.000
105	A	107	GLU	-1	-0.982	-0.975	5.885	21.877	21.877	0.000	0.000	0.000	0.000
106	A	108	GLY	0	0.081	0.039	8.626	-0.353	-0.353	0.000	0.000	0.000	0.000
107	A	109	LYS	1	0.812	0.864	4.898	-45.525	-45.428	-0.001	0.000	-0.095	0.000
108	A	110	VAL	0	0.010	0.006	7.242	1.740	1.740	0.000	0.000	0.000	0.000
109	A	111	TYR	0	0.073	0.049	8.048	-1.109	-1.109	0.000	0.000	0.000	0.000
110	A	112	ILE	0	0.022	0.013	11.173	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	113	GLY	0	-0.006	0.017	13.906	-0.150	-0.150	0.000	0.000	0.000	0.000
112	A	114	SER	0	-0.051	-0.046	14.586	-0.712	-0.712	0.000	0.000	0.000	0.000
113	A	115	GLY	0	0.031	0.012	18.301	0.104	0.104	0.000	0.000	0.000	0.000
114	A	116	VAL	0	-0.041	-0.014	21.662	-0.137	-0.137	0.000	0.000	0.000	0.000
115	A	117	GLU	-1	-0.753	-0.891	25.379	10.768	10.768	0.000	0.000	0.000	0.000
116	A	118	SER	0	-0.010	-0.016	28.679	-0.165	-0.165	0.000	0.000	0.000	0.000
117	A	119	MET	0	-0.028	-0.014	32.167	-0.089	-0.089	0.000	0.000	0.000	0.000
118	A	120	SER	0	-0.020	-0.051	34.394	-0.330	-0.330	0.000	0.000	0.000	0.000
119	A	121	ARG	1	0.771	0.870	35.681	-8.624	-8.624	0.000	0.000	0.000	0.000
120	A	122	ALA	0	-0.013	0.024	35.075	0.031	0.031	0.000	0.000	0.000	0.000
121	A	123	PRO	0	0.013	0.027	35.872	-0.245	-0.245	0.000	0.000	0.000	0.000
122	A	124	TYR	0	0.024	0.024	39.019	0.017	0.017	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.023	-0.014	38.954	0.055	0.055	0.000	0.000	0.000	0.000
124	A	126	VAL	0	-0.006	-0.017	41.058	-0.134	-0.134	0.000	0.000	0.000	0.000
125	A	127	PRO	0	-0.007	0.004	43.486	0.105	0.105	0.000	0.000	0.000	0.000
126	A	128	LYS	1	0.962	0.987	43.287	-7.283	-7.283	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.000	-0.007	45.847	-0.024	-0.024	0.000	0.000	0.000	0.000
128	A	130	GLU	-1	-0.901	-0.941	47.555	6.680	6.680	0.000	0.000	0.000	0.000
129	A	131	ARG	1	0.851	0.923	49.922	-5.659	-5.659	0.000	0.000	0.000	0.000
130	A	132	GLY	0	0.013	-0.003	53.650	0.035	0.035	0.000	0.000	0.000	0.000
131	A	133	PHE	0	0.042	0.033	55.591	0.058	0.058	0.000	0.000	0.000	0.000
132	A	134	PRO	0	-0.026	-0.014	53.594	-0.084	-0.084	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.020	-0.012	56.405	-0.118	-0.118	0.000	0.000	0.000	0.000
134	A	136	GLY	0	0.022	0.027	56.358	0.032	0.032	0.000	0.000	0.000	0.000
135	A	137	ASN	0	-0.028	-0.013	54.257	0.003	0.003	0.000	0.000	0.000	0.000
136	A	138	LEU	0	0.024	0.018	49.460	0.057	0.057	0.000	0.000	0.000	0.000
137	A	139	VAL	0	-0.001	-0.006	45.887	-0.059	-0.059	0.000	0.000	0.000	0.000
138	A	140	MET	0	-0.007	0.001	45.362	0.093	0.093	0.000	0.000	0.000	0.000
139	A	141	TYR	0	0.012	-0.005	41.043	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.759	-0.858	40.174	7.852	7.852	0.000	0.000	0.000	0.000
141	A	143	THR	0	-0.105	-0.089	35.685	0.163	0.163	0.000	0.000	0.000	0.000
142	A	144	THR	0	0.013	-0.006	35.531	0.330	0.330	0.000	0.000	0.000	0.000
143	A	145	LEU	0	-0.028	-0.013	36.134	0.145	0.145	0.000	0.000	0.000	0.000
144	A	146	GLY	0	-0.005	0.003	35.916	0.267	0.267	0.000	0.000	0.000	0.000
145	A	147	TRP	0	-0.036	-0.025	35.472	0.120	0.120	0.000	0.000	0.000	0.000
146	A	148	ARG	1	0.887	0.941	34.032	-9.008	-9.008	0.000	0.000	0.000	0.000
147	A	149	PHE	0	-0.020	-0.009	38.675	0.117	0.117	0.000	0.000	0.000	0.000
148	A	150	VAL	0	0.002	0.014	40.183	0.129	0.129	0.000	0.000	0.000	0.000
149	A	151	ASN	0	0.037	0.021	39.226	-0.269	-0.269	0.000	0.000	0.000	0.000
150	A	152	PRO	0	0.060	0.019	41.347	0.045	0.045	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.996	0.997	39.581	-7.855	-7.855	0.000	0.000	0.000	0.000
152	A	154	MET	0	-0.070	-0.023	36.416	0.133	0.133	0.000	0.000	0.000	0.000
153	A	155	GLN	0	0.055	0.025	39.975	0.124	0.124	0.000	0.000	0.000	0.000
154	A	156	ALA	0	-0.042	-0.004	42.836	-0.078	-0.078	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.069	-0.023	38.673	-0.020	-0.020	0.000	0.000	0.000	0.000
156	A	158	TYR	0	-0.009	-0.016	35.352	0.080	0.080	0.000	0.000	0.000	0.000
157	A	159	GLY	0	0.056	0.039	39.814	-0.077	-0.077	0.000	0.000	0.000	0.000
158	A	160	THR	0	-0.055	-0.064	39.218	0.169	0.169	0.000	0.000	0.000	0.000
159	A	161	GLU	-1	-0.826	-0.892	39.304	7.603	7.603	0.000	0.000	0.000	0.000
160	A	162	SER	0	-0.037	-0.052	38.372	0.301	0.301	0.000	0.000	0.000	0.000
161	A	163	MET	0	-0.010	-0.009	33.037	0.155	0.155	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.087	0.041	36.126	0.049	0.049	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.791	-0.858	38.708	7.267	7.267	0.000	0.000	0.000	0.000
164	A	166	THR	0	-0.097	-0.059	35.302	0.071	0.071	0.000	0.000	0.000	0.000
165	A	167	ALA	0	-0.031	-0.014	36.231	0.086	0.086	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.743	-0.871	37.142	7.177	7.177	0.000	0.000	0.000	0.000
167	A	169	ASN	0	-0.085	-0.051	38.499	-0.237	-0.237	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.054	-0.011	33.145	0.025	0.025	0.000	0.000	0.000	0.000
169	A	171	ALA	0	0.026	0.017	37.547	-0.008	-0.008	0.000	0.000	0.000	0.000
170	A	172	GLU	-1	-0.882	-0.925	39.868	6.994	6.994	0.000	0.000	0.000	0.000
171	A	173	MET	0	-0.070	-0.025	37.236	0.010	0.010	0.000	0.000	0.000	0.000
172	A	174	TYR	0	-0.070	-0.078	33.296	-0.021	-0.021	0.000	0.000	0.000	0.000
173	A	175	GLY	0	0.011	0.020	39.093	-0.046	-0.046	0.000	0.000	0.000	0.000
174	A	176	ILE	0	-0.128	-0.050	36.345	-0.013	-0.013	0.000	0.000	0.000	0.000
175	A	177	ARG	1	0.904	0.945	40.629	-6.649	-6.649	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.897	0.931	42.185	-6.545	-6.545	0.000	0.000	0.000	0.000
177	A	179	GLU	-1	-0.836	-0.922	43.190	6.756	6.756	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.830	-0.906	38.826	7.851	7.851	0.000	0.000	0.000	0.000
179	A	181	GLN	0	0.030	0.018	38.602	0.148	0.148	0.000	0.000	0.000	0.000
180	A	182	ASP	-1	-0.790	-0.894	38.794	7.339	7.339	0.000	0.000	0.000	0.000
181	A	183	ARG	1	0.798	0.869	37.537	-7.785	-7.785	0.000	0.000	0.000	0.000
182	A	184	PHE	0	0.033	-0.014	30.908	0.079	0.079	0.000	0.000	0.000	0.000
183	A	185	ALA	0	0.022	0.010	35.450	0.199	0.199	0.000	0.000	0.000	0.000
184	A	186	LEU	0	-0.043	-0.021	36.868	0.078	0.078	0.000	0.000	0.000	0.000
185	A	187	LEU	0	-0.023	-0.012	33.930	0.031	0.031	0.000	0.000	0.000	0.000
186	A	188	SER	0	-0.038	-0.038	32.110	0.172	0.172	0.000	0.000	0.000	0.000
187	A	189	HIS	0	0.058	0.020	33.073	0.125	0.125	0.000	0.000	0.000	0.000
188	A	190	GLN	0	-0.024	-0.007	35.279	0.160	0.160	0.000	0.000	0.000	0.000
189	A	191	LYS	1	0.831	0.916	29.134	-9.912	-9.912	0.000	0.000	0.000	0.000
190	A	192	ALA	0	0.067	0.048	30.986	0.191	0.191	0.000	0.000	0.000	0.000
191	A	193	VAL	0	-0.063	-0.043	32.022	0.031	0.031	0.000	0.000	0.000	0.000
192	A	194	ARG	1	0.927	0.977	32.980	-8.577	-8.577	0.000	0.000	0.000	0.000
193	A	195	ALA	0	0.012	0.006	28.451	0.035	0.035	0.000	0.000	0.000	0.000
194	A	196	TRP	0	-0.016	-0.021	29.820	0.104	0.104	0.000	0.000	0.000	0.000
195	A	197	GLU	-1	-0.878	-0.906	31.833	7.835	7.835	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.858	-0.928	31.509	8.895	8.895	0.000	0.000	0.000	0.000
197	A	199	GLY	0	0.011	0.004	30.212	0.138	0.138	0.000	0.000	0.000	0.000
198	A	200	ARG	1	0.750	0.850	25.804	-9.760	-9.760	0.000	0.000	0.000	0.000
199	A	201	PHE	0	-0.020	-0.019	25.091	0.507	0.507	0.000	0.000	0.000	0.000
200	A	202	GLN	0	0.001	0.000	26.193	0.113	0.113	0.000	0.000	0.000	0.000
201	A	203	ASP	-1	-0.852	-0.897	21.917	12.241	12.241	0.000	0.000	0.000	0.000
202	A	204	GLU	-1	-0.796	-0.878	21.551	13.058	13.058	0.000	0.000	0.000	0.000
203	A	205	VAL	0	-0.031	-0.012	22.579	0.210	0.210	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.011	0.006	25.249	-0.139	-0.139	0.000	0.000	0.000	0.000
205	A	207	PRO	0	-0.010	-0.017	27.087	-0.065	-0.065	0.000	0.000	0.000	0.000
206	A	208	VAL	0	0.025	0.012	29.958	0.186	0.186	0.000	0.000	0.000	0.000
207	A	209	PRO	0	-0.015	0.011	32.381	-0.269	-0.269	0.000	0.000	0.000	0.000
208	A	210	VAL	0	-0.030	-0.026	35.613	0.023	0.023	0.000	0.000	0.000	0.000
209	A	211	LYS	1	0.877	0.919	37.893	-8.466	-8.466	0.000	0.000	0.000	0.000
210	A	212	ARG	1	0.920	0.969	40.561	-7.587	-7.587	0.000	0.000	0.000	0.000
211	A	213	GLY	0	-0.028	-0.019	44.164	-0.161	-0.161	0.000	0.000	0.000	0.000
212	A	214	LYS	1	0.931	0.962	45.875	-6.253	-6.253	0.000	0.000	0.000	0.000
213	A	215	GLU	-1	-0.882	-0.937	45.186	6.959	6.959	0.000	0.000	0.000	0.000
214	A	216	GLU	-1	-0.830	-0.906	38.393	8.336	8.336	0.000	0.000	0.000	0.000
215	A	217	ILE	0	-0.033	-0.025	39.839	-0.141	-0.141	0.000	0.000	0.000	0.000
216	A	218	LEU	0	0.015	0.019	33.788	0.172	0.172	0.000	0.000	0.000	0.000
217	A	219	VAL	0	-0.021	0.002	34.251	-0.121	-0.121	0.000	0.000	0.000	0.000
218	A	220	GLU	-1	-0.910	-0.977	32.313	9.131	9.131	0.000	0.000	0.000	0.000
219	A	221	GLN	0	0.011	0.008	32.171	-0.052	-0.052	0.000	0.000	0.000	0.000
220	A	222	ASP	-1	-0.742	-0.813	29.889	10.256	10.256	0.000	0.000	0.000	0.000
221	A	223	GLU	-1	-0.755	-0.843	32.894	7.914	7.914	0.000	0.000	0.000	0.000
222	A	224	GLY	0	-0.031	-0.003	34.868	-0.262	-0.262	0.000	0.000	0.000	0.000
223	A	225	PRO	0	-0.016	-0.004	33.399	-0.228	-0.228	0.000	0.000	0.000	0.000
224	A	226	ARG	1	0.948	0.984	36.243	-7.739	-7.739	0.000	0.000	0.000	0.000
225	A	227	ARG	1	0.918	0.938	38.861	-7.598	-7.598	0.000	0.000	0.000	0.000
226	A	228	ASP	-1	-0.893	-0.937	41.038	6.876	6.876	0.000	0.000	0.000	0.000
227	A	229	THR	0	-0.004	0.005	40.120	-0.161	-0.161	0.000	0.000	0.000	0.000
228	A	230	SER	0	0.022	0.001	42.763	0.018	0.018	0.000	0.000	0.000	0.000
229	A	231	LEU	0	0.070	0.012	42.879	0.063	0.063	0.000	0.000	0.000	0.000
230	A	232	GLU	-1	-0.928	-0.954	45.256	5.992	5.992	0.000	0.000	0.000	0.000
231	A	233	LYS	1	0.819	0.894	46.505	-6.630	-6.630	0.000	0.000	0.000	0.000
232	A	234	LEU	0	-0.012	-0.013	40.686	-0.019	-0.019	0.000	0.000	0.000	0.000
233	A	235	ALA	0	0.022	0.033	45.334	0.039	0.039	0.000	0.000	0.000	0.000
234	A	236	ALA	0	-0.004	0.009	47.866	-0.093	-0.093	0.000	0.000	0.000	0.000
235	A	237	LEU	0	-0.094	-0.027	44.517	-0.089	-0.089	0.000	0.000	0.000	0.000
236	A	238	ARG	1	0.993	0.992	48.368	-6.290	-6.290	0.000	0.000	0.000	0.000
237	A	239	PRO	0	0.005	0.003	46.049	0.121	0.121	0.000	0.000	0.000	0.000
238	A	240	VAL	0	-0.022	-0.019	43.596	-0.094	-0.094	0.000	0.000	0.000	0.000
239	A	241	PHE	0	-0.009	0.000	40.135	0.051	0.051	0.000	0.000	0.000	0.000
240	A	242	ARG	1	0.864	0.908	42.538	-7.160	-7.160	0.000	0.000	0.000	0.000
241	A	243	GLU	-1	-0.892	-0.938	46.951	6.115	6.115	0.000	0.000	0.000	0.000
242	A	244	GLY	0	-0.046	-0.016	50.358	-0.016	-0.016	0.000	0.000	0.000	0.000
243	A	245	GLY	0	-0.022	0.003	46.488	0.030	0.030	0.000	0.000	0.000	0.000
244	A	246	THR	0	-0.034	-0.064	42.397	-0.123	-0.123	0.000	0.000	0.000	0.000
245	A	247	VAL	0	-0.057	-0.022	39.351	0.094	0.094	0.000	0.000	0.000	0.000
246	A	248	THR	0	0.003	-0.001	41.919	-0.123	-0.123	0.000	0.000	0.000	0.000
247	A	249	ALA	0	0.006	0.003	41.173	0.164	0.164	0.000	0.000	0.000	0.000
248	A	250	GLY	0	-0.025	-0.007	40.546	0.124	0.124	0.000	0.000	0.000	0.000
249	A	251	ASN	0	-0.052	-0.034	38.696	0.241	0.241	0.000	0.000	0.000	0.000
250	A	252	SER	0	-0.009	-0.031	36.211	0.159	0.159	0.000	0.000	0.000	0.000
251	A	253	SER	0	-0.039	-0.004	32.726	-0.010	-0.010	0.000	0.000	0.000	0.000
252	A	254	PRO	0	-0.019	-0.002	34.047	-0.179	-0.179	0.000	0.000	0.000	0.000
253	A	255	LEU	0	0.008	0.006	34.362	0.233	0.233	0.000	0.000	0.000	0.000
254	A	256	ASN	0	0.004	-0.032	31.989	-0.124	-0.124	0.000	0.000	0.000	0.000
255	A	257	ASP	-1	-0.712	-0.797	31.720	9.111	9.111	0.000	0.000	0.000	0.000
256	A	258	GLY	0	0.011	-0.015	28.618	-0.083	-0.083	0.000	0.000	0.000	0.000
257	A	259	ALA	0	0.011	-0.001	24.858	0.085	0.085	0.000	0.000	0.000	0.000
258	A	260	ALA	0	-0.029	-0.010	21.250	-0.146	-0.146	0.000	0.000	0.000	0.000
259	A	261	ALA	0	-0.001	-0.006	18.396	0.207	0.207	0.000	0.000	0.000	0.000
260	A	262	VAL	0	-0.005	0.002	13.122	-0.173	-0.173	0.000	0.000	0.000	0.000
261	A	263	LEU	0	0.040	0.015	12.070	0.534	0.534	0.000	0.000	0.000	0.000
262	A	264	LEU	0	-0.069	-0.049	7.814	0.545	0.545	0.000	0.000	0.000	0.000
263	A	265	VAL	0	0.029	0.012	7.774	-1.011	-1.011	0.000	0.000	0.000	0.000
264	A	266	SER	0	0.039	-0.009	2.792	-5.897	-3.782	0.355	-1.175	-1.295	0.012
265	A	267	ASP	-1	-0.843	-0.925	2.354	46.244	49.848	2.221	-2.788	-3.036	-0.017
266	A	268	ASP	-1	-0.812	-0.865	3.939	44.437	44.703	0.004	-0.036	-0.234	0.000
267	A	269	TYR	0	-0.029	-0.053	6.094	-6.111	-6.111	0.000	0.000	0.000	0.000
268	A	270	ALA	0	-0.002	-0.012	7.255	-4.436	-4.436	0.000	0.000	0.000	0.000
269	A	271	LYS	1	0.798	0.886	5.765	-40.654	-40.654	0.000	0.000	0.000	0.000
270	A	272	ALA	0	-0.027	-0.001	10.007	-2.474	-2.474	0.000	0.000	0.000	0.000
271	A	273	HIS	1	0.859	0.938	11.709	-24.343	-24.343	0.000	0.000	0.000	0.000
272	A	274	GLY	0	-0.002	0.022	13.115	-1.110	-1.110	0.000	0.000	0.000	0.000
273	A	275	LEU	0	0.010	0.018	10.960	-0.874	-0.874	0.000	0.000	0.000	0.000
274	A	276	ARG	1	0.942	0.962	10.681	-15.474	-15.474	0.000	0.000	0.000	0.000
275	A	277	PRO	0	0.010	0.001	7.547	-0.609	-0.609	0.000	0.000	0.000	0.000
276	A	278	LEU	0	-0.056	-0.014	9.607	-1.677	-1.677	0.000	0.000	0.000	0.000
277	A	279	ALA	0	-0.003	-0.017	9.506	-1.278	-1.278	0.000	0.000	0.000	0.000
278	A	280	ARG	1	0.849	0.927	2.943	-34.287	-33.310	0.168	-0.511	-0.634	0.005
279	A	281	VAL	0	0.029	0.011	6.124	-3.680	-3.680	0.000	0.000	0.000	0.000
280	A	282	ARG	1	0.813	0.905	5.887	-19.396	-19.396	0.000	0.000	0.000	0.000
281	A	283	ALA	0	0.022	0.017	7.943	0.871	0.871	0.000	0.000	0.000	0.000
282	A	284	ILE	0	0.018	0.026	9.645	-1.413	-1.413	0.000	0.000	0.000	0.000
283	A	285	ALA	0	-0.052	-0.021	12.571	-0.219	-0.219	0.000	0.000	0.000	0.000
284	A	286	VAL	0	0.052	0.034	16.084	-0.399	-0.399	0.000	0.000	0.000	0.000
285	A	287	ALA	0	-0.048	-0.029	19.174	-0.092	-0.092	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.039	0.030	22.701	-0.069	-0.069	0.000	0.000	0.000	0.000
287	A	289	VAL	0	-0.022	-0.009	26.310	-0.033	-0.033	0.000	0.000	0.000	0.000
288	A	290	PRO	0	0.052	0.016	29.481	-0.026	-0.026	0.000	0.000	0.000	0.000
289	A	291	PRO	0	0.026	0.005	33.034	-0.008	-0.008	0.000	0.000	0.000	0.000
290	A	292	ARG	1	0.948	0.989	33.976	-7.634	-7.634	0.000	0.000	0.000	0.000
291	A	293	ILE	0	0.052	0.021	33.613	-0.198	-0.198	0.000	0.000	0.000	0.000
292	A	294	MET	0	-0.020	0.004	30.285	0.381	0.381	0.000	0.000	0.000	0.000
293	A	295	GLY	0	0.029	-0.003	29.461	0.357	0.357	0.000	0.000	0.000	0.000
294	A	296	ILE	0	0.092	0.026	29.301	0.317	0.317	0.000	0.000	0.000	0.000
295	A	297	GLY	0	-0.016	0.009	26.277	0.273	0.273	0.000	0.000	0.000	0.000
296	A	298	PRO	0	0.021	-0.011	23.230	0.372	0.372	0.000	0.000	0.000	0.000
297	A	299	VAL	0	0.045	0.048	23.010	0.599	0.599	0.000	0.000	0.000	0.000
298	A	300	PRO	0	0.005	0.003	23.708	0.384	0.384	0.000	0.000	0.000	0.000
299	A	301	ALA	0	-0.029	-0.012	19.947	0.490	0.490	0.000	0.000	0.000	0.000
300	A	302	THR	0	0.036	-0.017	18.848	0.975	0.975	0.000	0.000	0.000	0.000
301	A	303	ARG	1	0.894	0.949	19.165	-12.394	-12.394	0.000	0.000	0.000	0.000
302	A	304	LYS	1	0.865	0.916	18.212	-13.765	-13.765	0.000	0.000	0.000	0.000
303	A	305	ALA	0	0.006	0.005	14.935	0.716	0.716	0.000	0.000	0.000	0.000
304	A	306	LEU	0	0.015	0.001	14.573	0.976	0.976	0.000	0.000	0.000	0.000
305	A	307	GLU	-1	-0.868	-0.921	16.015	15.476	15.476	0.000	0.000	0.000	0.000
306	A	308	ARG	1	0.880	0.938	12.574	-17.780	-17.780	0.000	0.000	0.000	0.000
307	A	309	ALA	0	-0.034	-0.002	11.441	1.550	1.550	0.000	0.000	0.000	0.000
308	A	310	GLY	0	-0.012	-0.004	12.475	0.336	0.336	0.000	0.000	0.000	0.000
309	A	311	LEU	0	-0.061	-0.020	13.470	-0.083	-0.083	0.000	0.000	0.000	0.000
310	A	312	SER	0	-0.001	-0.006	17.051	-0.570	-0.570	0.000	0.000	0.000	0.000
311	A	313	PHE	0	0.014	-0.008	20.077	0.290	0.290	0.000	0.000	0.000	0.000
312	A	314	SER	0	-0.031	-0.025	21.796	-0.009	-0.009	0.000	0.000	0.000	0.000
313	A	315	ASP	-1	-0.805	-0.899	18.123	14.003	14.003	0.000	0.000	0.000	0.000
314	A	316	LEU	0	-0.078	-0.027	17.054	0.576	0.576	0.000	0.000	0.000	0.000
315	A	317	GLY	0	0.013	-0.007	18.501	-0.730	-0.730	0.000	0.000	0.000	0.000
316	A	318	LEU	0	-0.067	-0.045	18.990	-0.523	-0.523	0.000	0.000	0.000	0.000
317	A	319	ILE	0	-0.024	-0.013	19.428	0.716	0.716	0.000	0.000	0.000	0.000
318	A	320	GLU	-1	-0.765	-0.895	20.337	11.774	11.774	0.000	0.000	0.000	0.000
319	A	321	LEU	0	-0.024	-0.005	21.982	0.478	0.478	0.000	0.000	0.000	0.000
320	A	322	ASN	0	-0.004	-0.008	24.255	-0.554	-0.554	0.000	0.000	0.000	0.000
321	A	323	GLU	-1	-0.810	-0.869	26.019	9.524	9.524	0.000	0.000	0.000	0.000
322	A	324	ALA	0	-0.012	0.006	29.767	-0.169	-0.169	0.000	0.000	0.000	0.000
323	A	325	PHE	0	0.043	-0.013	31.284	-0.298	-0.298	0.000	0.000	0.000	0.000
324	A	326	ALA	0	0.019	0.038	33.581	0.170	0.170	0.000	0.000	0.000	0.000
325	A	327	ALA	0	0.012	0.010	34.894	0.113	0.113	0.000	0.000	0.000	0.000
326	A	328	GLN	0	0.029	0.005	28.931	0.056	0.056	0.000	0.000	0.000	0.000
327	A	329	ALA	0	0.011	0.017	30.203	0.185	0.185	0.000	0.000	0.000	0.000
328	A	330	LEU	0	0.046	0.013	31.010	0.175	0.175	0.000	0.000	0.000	0.000
329	A	331	ALA	0	0.014	0.015	33.169	-0.037	-0.037	0.000	0.000	0.000	0.000
330	A	332	VAL	0	-0.044	-0.027	26.685	0.097	0.097	0.000	0.000	0.000	0.000
331	A	333	LEU	0	-0.051	-0.028	28.573	0.166	0.166	0.000	0.000	0.000	0.000
332	A	334	ARG	1	0.828	0.899	30.622	-8.050	-8.050	0.000	0.000	0.000	0.000
333	A	335	GLU	-1	-0.846	-0.897	29.436	9.347	9.347	0.000	0.000	0.000	0.000
334	A	336	TRP	0	-0.056	-0.035	23.644	0.217	0.217	0.000	0.000	0.000	0.000
335	A	337	SER	0	-0.039	-0.005	28.570	-0.042	-0.042	0.000	0.000	0.000	0.000
336	A	338	LEU	0	-0.023	-0.008	26.394	0.050	0.050	0.000	0.000	0.000	0.000
337	A	339	SER	0	0.022	0.017	30.748	-0.225	-0.225	0.000	0.000	0.000	0.000
338	A	340	MET	0	-0.019	0.004	31.575	0.207	0.207	0.000	0.000	0.000	0.000
339	A	341	GLU	-1	-0.784	-0.875	32.498	8.263	8.263	0.000	0.000	0.000	0.000
340	A	342	ASP	-1	-0.835	-0.892	27.350	10.770	10.770	0.000	0.000	0.000	0.000
341	A	343	GLN	0	0.011	-0.007	28.273	0.252	0.252	0.000	0.000	0.000	0.000
342	A	344	ARG	1	0.786	0.873	22.969	-11.441	-11.441	0.000	0.000	0.000	0.000
343	A	345	LEU	0	-0.007	0.011	23.945	0.511	0.511	0.000	0.000	0.000	0.000
344	A	346	ASN	0	0.001	-0.005	25.142	-0.473	-0.473	0.000	0.000	0.000	0.000
345	A	347	PRO	0	-0.006	0.001	23.463	-0.478	-0.478	0.000	0.000	0.000	0.000
346	A	348	ASN	0	-0.012	-0.018	24.214	-0.654	-0.654	0.000	0.000	0.000	0.000
347	A	349	GLY	0	0.033	0.021	27.629	-0.213	-0.213	0.000	0.000	0.000	0.000
348	A	350	GLY	0	0.032	0.006	27.543	0.458	0.458	0.000	0.000	0.000	0.000
349	A	351	ALA	0	-0.019	-0.007	28.850	-0.233	-0.233	0.000	0.000	0.000	0.000
350	A	352	ILE	0	-0.022	-0.012	30.276	-0.236	-0.236	0.000	0.000	0.000	0.000
351	A	353	ALA	0	-0.037	-0.011	32.913	-0.267	-0.267	0.000	0.000	0.000	0.000
352	A	354	LEU	0	-0.018	-0.018	27.616	-0.108	-0.108	0.000	0.000	0.000	0.000
353	A	355	GLY	0	0.016	0.001	31.477	-0.063	-0.063	0.000	0.000	0.000	0.000
354	A	356	HIS	0	-0.018	0.002	27.147	0.649	0.649	0.000	0.000	0.000	0.000
355	A	357	PRO	0	0.017	0.049	27.131	-0.195	-0.195	0.000	0.000	0.000	0.000
356	A	358	LEU	0	0.014	-0.039	27.277	0.436	0.436	0.000	0.000	0.000	0.000
357	A	359	GLY	0	-0.010	0.008	24.771	0.427	0.427	0.000	0.000	0.000	0.000
358	A	360	ALA	0	-0.015	0.003	22.982	0.704	0.704	0.000	0.000	0.000	0.000
359	A	361	SER	0	-0.009	-0.034	22.837	0.440	0.440	0.000	0.000	0.000	0.000
360	A	362	GLY	0	-0.003	-0.029	20.466	0.253	0.253	0.000	0.000	0.000	0.000
361	A	363	ALA	0	0.045	0.019	18.159	0.421	0.421	0.000	0.000	0.000	0.000
362	A	364	ARG	1	0.905	0.972	19.145	-11.864	-11.864	0.000	0.000	0.000	0.000
363	A	365	ILE	0	-0.036	-0.036	20.163	0.021	0.021	0.000	0.000	0.000	0.000
364	A	366	LEU	0	-0.021	-0.003	13.440	0.181	0.181	0.000	0.000	0.000	0.000
365	A	367	THR	0	-0.008	-0.010	16.957	0.659	0.659	0.000	0.000	0.000	0.000
366	A	368	THR	0	-0.038	-0.038	18.507	-0.027	-0.027	0.000	0.000	0.000	0.000
367	A	369	LEU	0	-0.042	-0.011	16.062	-0.211	-0.211	0.000	0.000	0.000	0.000
368	A	370	VAL	0	0.017	0.000	13.261	-0.047	-0.047	0.000	0.000	0.000	0.000
369	A	371	HIS	0	0.017	0.004	15.711	-0.036	-0.036	0.000	0.000	0.000	0.000
370	A	372	GLU	-1	-0.774	-0.864	18.392	11.437	11.437	0.000	0.000	0.000	0.000
371	A	373	MET	0	-0.042	-0.022	13.148	-0.243	-0.243	0.000	0.000	0.000	0.000
372	A	374	ARG	1	0.896	0.954	13.210	-17.676	-17.676	0.000	0.000	0.000	0.000
373	A	375	ARG	1	0.809	0.894	17.024	-12.630	-12.630	0.000	0.000	0.000	0.000
374	A	376	ARG	1	0.818	0.912	20.321	-12.171	-12.171	0.000	0.000	0.000	0.000
375	A	377	LYS	1	0.897	0.947	17.528	-12.891	-12.891	0.000	0.000	0.000	0.000
376	A	378	VAL	0	0.023	0.033	16.652	-0.106	-0.106	0.000	0.000	0.000	0.000
377	A	379	GLN	0	-0.035	-0.015	12.312	-0.302	-0.302	0.000	0.000	0.000	0.000
378	A	380	PHE	0	0.014	0.008	11.558	1.574	1.574	0.000	0.000	0.000	0.000
379	A	381	GLY	0	0.031	0.014	14.258	-1.251	-1.251	0.000	0.000	0.000	0.000
380	A	382	LEU	0	-0.026	-0.012	15.075	1.070	1.070	0.000	0.000	0.000	0.000
381	A	383	ALA	0	0.049	0.038	16.815	-0.802	-0.802	0.000	0.000	0.000	0.000
382	A	384	THR	0	-0.017	-0.018	17.996	0.470	0.470	0.000	0.000	0.000	0.000
383	A	385	MET	0	-0.025	0.029	20.300	-0.599	-0.599	0.000	0.000	0.000	0.000
384	A	386	CYS	0	-0.021	0.011	23.584	0.119	0.119	0.000	0.000	0.000	0.000
385	A	387	ILE	0	-0.048	-0.029	22.253	0.103	0.103	0.000	0.000	0.000	0.000
386	A	388	GLY	0	0.072	0.008	26.913	-0.259	-0.259	0.000	0.000	0.000	0.000
387	A	389	VAL	0	-0.034	-0.032	29.539	0.156	0.156	0.000	0.000	0.000	0.000
388	A	390	GLY	0	0.022	0.029	29.994	0.000	0.000	0.000	0.000	0.000	0.000
389	A	391	GLN	0	0.034	0.010	24.208	0.725	0.725	0.000	0.000	0.000	0.000
390	A	392	GLY	0	0.048	0.029	23.472	-0.347	-0.347	0.000	0.000	0.000	0.000
391	A	393	ILE	0	-0.084	-0.019	16.665	0.309	0.309	0.000	0.000	0.000	0.000
392	A	394	ALA	0	0.014	0.004	17.696	-0.539	-0.539	0.000	0.000	0.000	0.000
393	A	395	VAL	0	-0.019	-0.017	11.762	0.750	0.750	0.000	0.000	0.000	0.000
394	A	396	VAL	0	0.004	0.010	12.364	-0.818	-0.818	0.000	0.000	0.000	0.000
395	A	397	VAL	0	0.012	-0.002	10.263	2.086	2.086	0.000	0.000	0.000	0.000
396	A	398	GLU	-1	-0.752	-0.858	8.472	23.116	23.116	0.000	0.000	0.000	0.000
397	A	399	GLY	0	0.051	0.029	9.230	1.520	1.520	0.000	0.000	0.000	0.000
398	A	400	MET	0	-0.055	-0.012	5.153	0.215	0.215	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:GLU)