FMO DATABASE

FMODB ID: 5J18Z

Calculation Name: 1GSO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1GSO

Chain ID: A

ChEMBL ID:

UniProt ID: P15640

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	428
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-7161502.39178
FMO2-HF: Nuclear repulsion	6998904.570828
FMO2-HF: Total energy	-162597.820952
FMO2-MP2: Total energy	-163066.508517

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.
189.977	192.434	0.008	-1.153	-1.313	0

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 : -0.976 / q_NPA : -1.006

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].
3	A	1	MET	0	-0.004	-0.003	3.413	1.655	3.885	0.009	-1.130	-1.110
4	A	2	LYS	1	0.900	0.943	5.562	-42.019	-42.019	0.000	0.000	0.000
5	A	3	VAL	0	-0.016	-0.015	8.385	-0.854	-0.854	0.000	0.000	0.000
6	A	4	LEU	0	-0.007	0.012	12.031	-0.529	-0.529	0.000	0.000	0.000
7	A	5	VAL	0	-0.001	-0.005	15.288	-0.558	-0.558	0.000	0.000	0.000
8	A	6	ILE	0	0.009	0.002	18.623	-0.353	-0.353	0.000	0.000	0.000
9	A	7	GLY	0	-0.003	-0.035	21.760	-0.416	-0.416	0.000	0.000	0.000
10	A	8	ASN	0	-0.044	-0.015	23.984	0.353	0.353	0.000	0.000	0.000
11	A	9	GLY	0	0.042	0.028	26.356	-0.372	-0.372	0.000	0.000	0.000
12	A	10	GLY	0	0.058	0.024	26.617	0.328	0.328	0.000	0.000	0.000
13	A	11	ARG	1	0.812	0.907	25.901	-10.546	-10.546	0.000	0.000	0.000
14	A	12	GLU	-1	-0.752	-0.873	22.807	11.853	11.853	0.000	0.000	0.000
15	A	13	HIS	0	0.010	0.022	21.946	0.232	0.232	0.000	0.000	0.000
16	A	14	ALA	0	-0.010	-0.013	22.238	0.441	0.441	0.000	0.000	0.000
17	A	15	LEU	0	-0.024	-0.023	20.856	0.366	0.366	0.000	0.000	0.000
18	A	16	ALA	0	0.023	0.010	17.856	0.699	0.699	0.000	0.000	0.000
19	A	17	TRP	0	-0.037	-0.028	17.279	0.741	0.741	0.000	0.000	0.000
20	A	18	LYS	1	0.851	0.924	18.536	-13.459	-13.459	0.000	0.000	0.000
21	A	19	ALA	0	-0.033	-0.029	14.950	0.488	0.488	0.000	0.000	0.000
22	A	20	ALA	0	0.020	0.002	13.568	1.155	1.155	0.000	0.000	0.000
23	A	21	GLN	0	-0.021	0.005	14.107	0.297	0.297	0.000	0.000	0.000
24	A	22	SER	0	-0.046	-0.035	12.371	0.488	0.488	0.000	0.000	0.000
25	A	23	PRO	0	-0.009	-0.008	10.452	0.881	0.881	0.000	0.000	0.000
26	A	24	LEU	0	-0.022	-0.016	7.680	2.131	2.131	0.000	0.000	0.000
27	A	25	VAL	0	-0.052	-0.021	7.043	3.577	3.577	0.000	0.000	0.000
28	A	26	GLU	-1	-0.836	-0.889	4.316	41.823	42.050	-0.001	-0.023	-0.203
29	A	27	THR	0	-0.067	-0.036	7.833	-1.805	-1.805	0.000	0.000	0.000
30	A	28	VAL	0	-0.015	0.004	10.187	0.850	0.850	0.000	0.000	0.000
31	A	29	PHE	0	0.042	0.017	10.676	-1.232	-1.232	0.000	0.000	0.000
32	A	30	VAL	0	-0.010	-0.012	15.266	-0.316	-0.316	0.000	0.000	0.000
33	A	31	ALA	0	0.006	0.044	18.971	-0.293	-0.293	0.000	0.000	0.000
34	A	32	PRO	0	-0.042	-0.042	21.383	-0.329	-0.329	0.000	0.000	0.000
35	A	33	GLY	0	0.035	0.009	22.792	0.131	0.131	0.000	0.000	0.000
36	A	34	ASN	0	-0.049	-0.038	23.631	-0.245	-0.245	0.000	0.000	0.000
37	A	35	ALA	0	0.031	0.017	24.828	0.404	0.404	0.000	0.000	0.000
38	A	36	GLY	0	0.007	0.003	25.619	0.141	0.141	0.000	0.000	0.000
39	A	37	THR	0	0.000	-0.040	20.706	0.114	0.114	0.000	0.000	0.000
40	A	38	ALA	0	-0.032	-0.007	20.581	0.571	0.571	0.000	0.000	0.000
41	A	39	LEU	0	-0.027	-0.012	21.642	0.175	0.175	0.000	0.000	0.000
42	A	40	GLU	-1	-0.826	-0.869	19.266	13.025	13.025	0.000	0.000	0.000
43	A	41	PRO	0	0.004	-0.005	17.416	0.527	0.527	0.000	0.000	0.000
44	A	42	ALA	0	0.001	0.004	13.538	0.538	0.538	0.000	0.000	0.000
45	A	43	LEU	0	-0.045	-0.014	13.855	1.004	1.004	0.000	0.000	0.000
46	A	44	GLN	0	0.002	0.005	14.511	-0.494	-0.494	0.000	0.000	0.000
47	A	45	ASN	0	-0.008	0.012	17.012	0.650	0.650	0.000	0.000	0.000
48	A	46	VAL	0	0.017	0.016	17.079	0.149	0.149	0.000	0.000	0.000
49	A	47	ALA	0	-0.007	-0.014	20.194	-0.455	-0.455	0.000	0.000	0.000
50	A	48	ILE	0	0.022	0.013	20.219	-0.271	-0.271	0.000	0.000	0.000
51	A	49	GLY	0	0.016	0.012	24.167	-0.073	-0.073	0.000	0.000	0.000
52	A	50	VAL	0	0.071	0.014	25.403	0.201	0.201	0.000	0.000	0.000
53	A	51	THR	0	-0.023	-0.010	26.741	0.118	0.118	0.000	0.000	0.000
54	A	52	ASP	-1	-0.888	-0.936	26.093	11.377	11.377	0.000	0.000	0.000
55	A	53	ILE	0	0.030	-0.008	24.479	0.451	0.451	0.000	0.000	0.000
56	A	54	PRO	0	-0.009	-0.006	23.348	0.533	0.533	0.000	0.000	0.000
57	A	55	ALA	0	0.049	0.040	22.534	0.574	0.574	0.000	0.000	0.000
58	A	56	LEU	0	-0.022	-0.012	20.384	0.757	0.757	0.000	0.000	0.000
59	A	57	LEU	0	-0.017	-0.007	18.594	0.885	0.885	0.000	0.000	0.000
60	A	58	ASP	-1	-0.885	-0.944	17.705	16.865	16.865	0.000	0.000	0.000
61	A	59	PHE	0	0.025	0.005	14.864	0.964	0.964	0.000	0.000	0.000
62	A	60	ALA	0	0.011	-0.004	14.188	1.462	1.462	0.000	0.000	0.000
63	A	61	GLN	0	-0.032	-0.015	12.855	1.345	1.345	0.000	0.000	0.000
64	A	62	ASN	0	-0.070	-0.031	12.515	2.368	2.368	0.000	0.000	0.000
65	A	63	GLU	-1	-0.944	-0.976	10.726	26.479	26.479	0.000	0.000	0.000
66	A	64	LYS	1	0.792	0.906	7.592	-26.953	-26.953	0.000	0.000	0.000
67	A	65	ILE	0	-0.009	0.014	8.181	2.834	2.834	0.000	0.000	0.000
68	A	66	ASP	-1	-0.814	-0.888	6.663	39.063	39.063	0.000	0.000	0.000
69	A	67	LEU	0	-0.051	-0.043	9.690	-1.880	-1.880	0.000	0.000	0.000
70	A	68	THR	0	0.021	0.021	13.000	-0.119	-0.119	0.000	0.000	0.000
71	A	69	ILE	0	0.004	-0.010	16.429	-0.642	-0.642	0.000	0.000	0.000
72	A	70	VAL	0	-0.008	-0.014	19.200	-0.099	-0.099	0.000	0.000	0.000
73	A	71	GLY	0	0.008	0.021	22.653	-0.262	-0.262	0.000	0.000	0.000
74	A	72	PRO	0	-0.039	-0.031	24.967	-0.440	-0.440	0.000	0.000	0.000
75	A	73	GLU	-1	-0.873	-0.950	28.165	9.266	9.266	0.000	0.000	0.000
76	A	74	ALA	0	0.001	0.001	30.625	0.054	0.054	0.000	0.000	0.000
77	A	75	PRO	0	0.015	0.003	25.881	-0.100	-0.100	0.000	0.000	0.000
78	A	76	LEU	0	-0.001	0.007	25.388	0.195	0.195	0.000	0.000	0.000
79	A	77	VAL	0	0.025	0.007	28.447	-0.037	-0.037	0.000	0.000	0.000
80	A	78	LYS	1	0.806	0.908	29.542	-10.475	-10.475	0.000	0.000	0.000
81	A	79	GLY	0	0.021	0.019	28.541	0.011	0.011	0.000	0.000	0.000
82	A	80	VAL	0	0.000	-0.002	22.438	0.276	0.276	0.000	0.000	0.000
83	A	81	VAL	0	0.004	0.008	22.771	0.629	0.629	0.000	0.000	0.000
84	A	82	ASP	-1	-0.826	-0.917	23.154	11.675	11.675	0.000	0.000	0.000
85	A	83	THR	0	-0.033	-0.025	23.024	0.102	0.102	0.000	0.000	0.000
86	A	84	PHE	0	0.021	-0.005	17.197	0.304	0.304	0.000	0.000	0.000
87	A	85	ARG	1	0.860	0.930	19.517	-13.164	-13.164	0.000	0.000	0.000
88	A	86	ALA	0	-0.036	-0.003	20.980	0.201	0.201	0.000	0.000	0.000
89	A	87	ALA	0	-0.053	-0.019	18.831	-0.040	-0.040	0.000	0.000	0.000
90	A	88	GLY	0	-0.017	-0.002	17.446	0.941	0.941	0.000	0.000	0.000
91	A	89	LEU	0	-0.019	-0.001	13.827	1.452	1.452	0.000	0.000	0.000
92	A	90	LYS	1	0.908	0.954	9.959	-26.955	-26.955	0.000	0.000	0.000
93	A	91	ILE	0	-0.012	-0.005	15.376	0.338	0.338	0.000	0.000	0.000
94	A	92	PHE	0	0.022	0.019	18.105	-0.622	-0.622	0.000	0.000	0.000
95	A	93	GLY	0	0.018	-0.001	20.212	-0.159	-0.159	0.000	0.000	0.000
96	A	94	PRO	0	-0.013	0.006	23.892	0.231	0.231	0.000	0.000	0.000
97	A	95	THR	0	0.033	0.011	26.634	0.104	0.104	0.000	0.000	0.000
98	A	96	ALA	0	0.070	0.007	28.031	-0.275	-0.275	0.000	0.000	0.000
99	A	97	GLY	0	-0.031	-0.004	31.021	-0.299	-0.299	0.000	0.000	0.000
100	A	98	ALA	0	0.021	0.012	30.075	-0.311	-0.311	0.000	0.000	0.000
101	A	99	ALA	0	-0.009	-0.011	30.392	-0.203	-0.203	0.000	0.000	0.000
102	A	100	GLN	0	-0.035	-0.023	32.264	-0.373	-0.373	0.000	0.000	0.000
103	A	101	LEU	0	-0.013	-0.006	34.121	-0.251	-0.251	0.000	0.000	0.000
104	A	102	GLU	-1	-0.744	-0.797	33.313	9.266	9.266	0.000	0.000	0.000
105	A	103	GLY	0	0.068	0.030	35.678	-0.250	-0.250	0.000	0.000	0.000
106	A	104	SER	0	-0.071	-0.025	37.139	-0.222	-0.222	0.000	0.000	0.000
107	A	105	LYS	1	0.923	0.944	39.541	-7.979	-7.979	0.000	0.000	0.000
108	A	106	ALA	0	0.019	0.010	43.335	-0.069	-0.069	0.000	0.000	0.000
109	A	107	PHE	0	0.051	0.023	37.997	-0.084	-0.084	0.000	0.000	0.000
110	A	108	THR	0	0.030	-0.011	39.502	-0.051	-0.051	0.000	0.000	0.000
111	A	109	LYS	1	0.878	0.963	41.967	-6.371	-6.371	0.000	0.000	0.000
112	A	110	ASP	-1	-0.883	-0.946	45.390	6.615	6.615	0.000	0.000	0.000
113	A	111	PHE	0	-0.058	-0.032	38.688	-0.086	-0.086	0.000	0.000	0.000
114	A	112	LEU	0	0.018	0.001	41.685	-0.017	-0.017	0.000	0.000	0.000
115	A	113	ALA	0	0.028	0.028	44.420	-0.106	-0.106	0.000	0.000	0.000
116	A	114	ARG	1	0.770	0.846	42.199	-7.394	-7.394	0.000	0.000	0.000
117	A	115	HIS	1	0.808	0.903	41.483	-7.528	-7.528	0.000	0.000	0.000
118	A	116	LYS	1	0.848	0.934	45.284	-6.289	-6.289	0.000	0.000	0.000
119	A	117	ILE	0	0.020	0.031	41.043	-0.025	-0.025	0.000	0.000	0.000
120	A	118	PRO	0	-0.028	-0.012	44.702	-0.082	-0.082	0.000	0.000	0.000
121	A	119	THR	0	0.003	-0.011	45.243	0.142	0.142	0.000	0.000	0.000
122	A	120	ALA	0	0.003	0.009	46.963	-0.157	-0.157	0.000	0.000	0.000
123	A	121	GLU	-1	-0.912	-0.964	49.312	5.829	5.829	0.000	0.000	0.000
124	A	122	TYR	0	0.020	-0.005	46.050	-0.030	-0.030	0.000	0.000	0.000
125	A	123	GLN	0	-0.039	-0.018	52.373	0.091	0.091	0.000	0.000	0.000
126	A	124	ASN	0	0.021	0.008	49.348	-0.047	-0.047	0.000	0.000	0.000
127	A	125	PHE	0	-0.005	-0.009	53.706	-0.079	-0.079	0.000	0.000	0.000
128	A	126	THR	0	-0.018	-0.006	56.652	0.036	0.036	0.000	0.000	0.000
129	A	127	GLU	-1	-0.840	-0.946	58.194	5.029	5.029	0.000	0.000	0.000
130	A	128	VAL	0	0.004	0.004	61.932	0.043	0.043	0.000	0.000	0.000
131	A	129	GLU	-1	-0.927	-0.961	64.426	4.630	4.630	0.000	0.000	0.000
132	A	130	PRO	0	-0.024	-0.020	61.565	-0.011	-0.011	0.000	0.000	0.000
133	A	131	ALA	0	0.025	0.017	61.097	0.053	0.053	0.000	0.000	0.000
134	A	132	LEU	0	0.014	0.004	62.087	0.034	0.034	0.000	0.000	0.000
135	A	133	ALA	0	-0.045	-0.018	64.397	-0.021	-0.021	0.000	0.000	0.000
136	A	134	TYR	0	0.032	0.016	55.471	0.009	0.009	0.000	0.000	0.000
137	A	135	LEU	0	0.032	0.001	61.026	0.028	0.028	0.000	0.000	0.000
138	A	136	ARG	1	0.869	0.939	63.151	-4.670	-4.670	0.000	0.000	0.000
139	A	137	GLU	-1	-0.975	-0.961	60.547	5.240	5.240	0.000	0.000	0.000
140	A	138	LYS	1	0.811	0.915	57.232	-5.518	-5.518	0.000	0.000	0.000
141	A	139	GLY	0	-0.028	-0.010	61.633	-0.019	-0.019	0.000	0.000	0.000
142	A	140	ALA	0	-0.046	-0.008	61.989	0.080	0.080	0.000	0.000	0.000
143	A	141	PRO	0	-0.005	-0.035	60.028	-0.050	-0.050	0.000	0.000	0.000
144	A	142	ILE	0	-0.047	-0.003	57.694	0.049	0.049	0.000	0.000	0.000
145	A	143	VAL	0	-0.005	-0.006	54.121	-0.061	-0.061	0.000	0.000	0.000
146	A	144	ILE	0	0.012	0.012	56.532	0.026	0.026	0.000	0.000	0.000
147	A	145	LYS	1	0.879	0.934	48.356	-6.522	-6.522	0.000	0.000	0.000
148	A	146	ALA	0	0.024	0.006	54.295	-0.021	-0.021	0.000	0.000	0.000
149	A	147	ASP	-1	-0.880	-0.933	49.088	6.633	6.633	0.000	0.000	0.000
150	A	148	GLY	0	0.052	0.051	51.128	-0.094	-0.094	0.000	0.000	0.000
151	A	149	LEU	0	-0.006	-0.021	50.475	0.139	0.139	0.000	0.000	0.000
152	A	150	ALA	0	-0.027	-0.010	45.700	0.012	0.012	0.000	0.000	0.000
153	A	151	ALA	0	-0.014	-0.002	46.010	0.133	0.133	0.000	0.000	0.000
154	A	152	GLY	0	0.071	0.014	48.129	-0.060	-0.060	0.000	0.000	0.000
155	A	153	LYS	1	0.933	0.969	50.248	-6.283	-6.283	0.000	0.000	0.000
156	A	154	GLY	0	-0.001	0.014	52.410	0.007	0.007	0.000	0.000	0.000
157	A	155	VAL	0	0.006	-0.010	51.905	0.031	0.031	0.000	0.000	0.000
158	A	156	ILE	0	-0.005	0.000	55.334	-0.041	-0.041	0.000	0.000	0.000
159	A	157	VAL	0	0.010	0.011	56.426	0.033	0.033	0.000	0.000	0.000
160	A	158	ALA	0	-0.003	0.011	58.995	-0.076	-0.076	0.000	0.000	0.000
161	A	159	MET	0	0.009	-0.010	62.151	0.069	0.069	0.000	0.000	0.000
162	A	160	THR	0	-0.020	-0.013	64.304	-0.068	-0.068	0.000	0.000	0.000
163	A	161	LEU	0	0.063	0.007	65.534	0.044	0.044	0.000	0.000	0.000
164	A	162	GLU	-1	-0.925	-0.953	67.433	4.419	4.419	0.000	0.000	0.000
165	A	163	GLU	-1	-0.869	-0.927	64.505	4.942	4.942	0.000	0.000	0.000
166	A	164	ALA	0	0.007	-0.004	63.013	0.057	0.057	0.000	0.000	0.000
167	A	165	GLU	-1	-0.886	-0.971	64.057	4.751	4.751	0.000	0.000	0.000
168	A	166	ALA	0	-0.053	-0.011	66.456	-0.010	-0.010	0.000	0.000	0.000
169	A	167	ALA	0	0.061	0.023	61.698	0.018	0.018	0.000	0.000	0.000
170	A	168	VAL	0	-0.027	-0.022	60.672	0.059	0.059	0.000	0.000	0.000
171	A	169	HIS	1	0.851	0.929	62.505	-4.729	-4.729	0.000	0.000	0.000
172	A	170	ASP	-1	-0.909	-0.944	64.007	4.770	4.770	0.000	0.000	0.000
173	A	171	MET	0	-0.076	-0.042	57.893	0.048	0.048	0.000	0.000	0.000
174	A	172	LEU	0	-0.018	0.007	59.038	0.060	0.060	0.000	0.000	0.000
175	A	173	ALA	0	-0.030	0.014	61.852	-0.056	-0.056	0.000	0.000	0.000
176	A	174	GLY	0	0.013	-0.006	63.703	0.025	0.025	0.000	0.000	0.000
177	A	175	ASN	0	-0.099	-0.056	63.937	-0.027	-0.027	0.000	0.000	0.000
178	A	176	ALA	0	0.142	0.077	60.614	0.062	0.062	0.000	0.000	0.000
179	A	177	PHE	0	-0.091	-0.049	59.950	0.079	0.079	0.000	0.000	0.000
180	A	178	GLY	0	-0.022	-0.012	58.155	-0.010	-0.010	0.000	0.000	0.000
181	A	179	ASP	-1	-0.838	-0.919	55.621	5.819	5.819	0.000	0.000	0.000
182	A	180	ALA	0	-0.025	-0.013	51.916	-0.013	-0.013	0.000	0.000	0.000
183	A	181	GLY	0	-0.085	-0.042	52.866	0.089	0.089	0.000	0.000	0.000
184	A	182	HIS	0	0.041	0.033	53.819	0.035	0.035	0.000	0.000	0.000
185	A	183	ARG	1	0.806	0.880	49.500	-6.312	-6.312	0.000	0.000	0.000
186	A	184	ILE	0	0.011	0.020	54.773	0.027	0.027	0.000	0.000	0.000
187	A	185	VAL	0	-0.035	-0.018	50.858	0.038	0.038	0.000	0.000	0.000
188	A	186	ILE	0	-0.013	0.007	54.052	-0.053	-0.053	0.000	0.000	0.000
189	A	187	GLU	-1	-0.914	-0.971	50.351	6.353	6.353	0.000	0.000	0.000
190	A	188	GLU	-1	-0.750	-0.865	52.451	5.956	5.956	0.000	0.000	0.000
191	A	189	PHE	0	-0.006	-0.011	53.580	0.099	0.099	0.000	0.000	0.000
192	A	190	LEU	0	-0.003	0.001	49.563	-0.010	-0.010	0.000	0.000	0.000
193	A	191	ASP	-1	-0.843	-0.908	52.822	5.728	5.728	0.000	0.000	0.000
194	A	192	GLY	0	-0.014	-0.021	50.523	-0.045	-0.045	0.000	0.000	0.000
195	A	193	GLU	-1	-0.917	-0.956	46.672	6.620	6.620	0.000	0.000	0.000
196	A	194	GLU	-1	-0.917	-0.950	43.713	7.053	7.053	0.000	0.000	0.000
197	A	195	ALA	0	-0.041	-0.026	40.539	0.021	0.021	0.000	0.000	0.000
198	A	196	SER	0	-0.043	-0.012	35.973	-0.096	-0.096	0.000	0.000	0.000
199	A	197	PHE	0	-0.003	-0.013	34.854	0.056	0.056	0.000	0.000	0.000
200	A	198	ILE	0	-0.009	0.003	29.336	0.032	0.032	0.000	0.000	0.000
201	A	199	VAL	0	-0.008	0.001	29.529	0.009	0.009	0.000	0.000	0.000
202	A	200	MET	0	-0.004	0.004	20.898	0.088	0.088	0.000	0.000	0.000
203	A	201	VAL	0	-0.005	-0.007	26.215	-0.267	-0.267	0.000	0.000	0.000
204	A	202	ASP	-1	-0.736	-0.862	23.412	12.417	12.417	0.000	0.000	0.000
205	A	203	GLY	0	-0.004	-0.004	25.103	0.186	0.186	0.000	0.000	0.000
206	A	204	GLU	-1	-0.878	-0.926	27.911	8.923	8.923	0.000	0.000	0.000
207	A	205	HIS	1	0.773	0.879	25.561	-11.865	-11.865	0.000	0.000	0.000
208	A	206	VAL	0	0.017	-0.002	28.047	0.178	0.178	0.000	0.000	0.000
209	A	207	LEU	0	0.019	0.025	24.121	-0.176	-0.176	0.000	0.000	0.000
210	A	208	PRO	0	-0.004	-0.022	27.991	0.092	0.092	0.000	0.000	0.000
211	A	209	MET	0	-0.041	0.001	23.972	0.301	0.301	0.000	0.000	0.000
212	A	210	ALA	0	0.023	0.013	29.119	-0.129	-0.129	0.000	0.000	0.000
213	A	211	THR	0	0.035	0.020	31.944	-0.032	-0.032	0.000	0.000	0.000
214	A	212	SER	0	0.014	-0.003	35.111	0.220	0.220	0.000	0.000	0.000
215	A	213	GLN	0	-0.002	0.001	37.080	-0.076	-0.076	0.000	0.000	0.000
216	A	214	ASP	-1	-0.833	-0.918	38.712	7.946	7.946	0.000	0.000	0.000
217	A	215	HIS	0	0.023	0.012	40.625	-0.146	-0.146	0.000	0.000	0.000
218	A	216	LYS	1	0.946	0.959	39.737	-7.670	-7.670	0.000	0.000	0.000
219	A	217	ARG	1	0.805	0.924	43.701	-6.214	-6.214	0.000	0.000	0.000
220	A	218	VAL	0	0.059	0.017	45.121	0.071	0.071	0.000	0.000	0.000
221	A	219	GLY	0	0.002	0.019	46.631	0.029	0.029	0.000	0.000	0.000
222	A	220	ASP	-1	-0.794	-0.925	48.148	6.523	6.523	0.000	0.000	0.000
223	A	221	LYS	1	0.808	0.898	49.947	-6.214	-6.214	0.000	0.000	0.000
224	A	222	ASP	-1	-0.804	-0.864	47.199	6.580	6.580	0.000	0.000	0.000
225	A	223	THR	0	-0.003	-0.002	49.941	-0.092	-0.092	0.000	0.000	0.000
226	A	224	GLY	0	0.037	0.021	50.394	0.114	0.114	0.000	0.000	0.000
227	A	225	PRO	0	0.020	0.007	48.965	-0.005	-0.005	0.000	0.000	0.000
228	A	226	ASN	0	0.036	0.005	45.896	0.125	0.125	0.000	0.000	0.000
229	A	227	THR	0	0.000	-0.005	42.133	0.068	0.068	0.000	0.000	0.000
230	A	228	GLY	0	0.023	0.015	39.015	-0.018	-0.018	0.000	0.000	0.000
231	A	229	GLY	0	-0.006	-0.008	38.557	0.174	0.174	0.000	0.000	0.000
232	A	230	MET	0	0.011	-0.004	38.746	0.185	0.185	0.000	0.000	0.000
233	A	231	GLY	0	0.039	0.003	38.214	0.015	0.015	0.000	0.000	0.000
234	A	232	ALA	0	-0.022	-0.001	35.831	-0.093	-0.093	0.000	0.000	0.000
235	A	233	TYR	0	-0.030	-0.021	36.647	0.059	0.059	0.000	0.000	0.000
236	A	234	SER	0	-0.014	0.012	33.833	0.029	0.029	0.000	0.000	0.000
237	A	235	PRO	0	0.037	0.009	35.682	0.064	0.064	0.000	0.000	0.000
238	A	236	ALA	0	0.005	-0.006	36.716	-0.169	-0.169	0.000	0.000	0.000
239	A	237	PRO	0	-0.024	-0.018	39.784	-0.013	-0.013	0.000	0.000	0.000
240	A	238	VAL	0	0.023	0.018	42.748	-0.041	-0.041	0.000	0.000	0.000
241	A	239	VAL	0	-0.056	-0.024	39.078	-0.063	-0.063	0.000	0.000	0.000
242	A	240	THR	0	0.028	0.015	40.830	0.142	0.142	0.000	0.000	0.000
243	A	241	ASP	-1	-0.851	-0.940	40.487	7.623	7.623	0.000	0.000	0.000
244	A	242	ASP	-1	-0.847	-0.916	42.016	6.701	6.701	0.000	0.000	0.000
245	A	243	VAL	0	-0.015	-0.002	42.606	0.023	0.023	0.000	0.000	0.000
246	A	244	HIS	0	0.011	0.018	34.694	-0.050	-0.050	0.000	0.000	0.000
247	A	245	GLN	0	-0.012	-0.014	39.522	0.137	0.137	0.000	0.000	0.000
248	A	246	ARG	1	0.769	0.859	41.112	-6.534	-6.534	0.000	0.000	0.000
249	A	247	THR	0	-0.013	-0.008	38.330	-0.050	-0.050	0.000	0.000	0.000
250	A	248	MET	0	-0.013	-0.003	33.455	0.131	0.131	0.000	0.000	0.000
251	A	249	GLU	-1	-0.906	-0.940	38.324	7.260	7.260	0.000	0.000	0.000
252	A	250	ARG	1	0.876	0.922	41.248	-6.696	-6.696	0.000	0.000	0.000
253	A	251	ILE	0	0.013	0.004	38.788	-0.051	-0.051	0.000	0.000	0.000
254	A	252	ILE	0	-0.007	0.012	33.939	0.087	0.087	0.000	0.000	0.000
255	A	253	TRP	0	0.033	0.011	31.967	0.168	0.168	0.000	0.000	0.000
256	A	254	PRO	0	-0.021	-0.007	37.082	0.098	0.098	0.000	0.000	0.000
257	A	255	THR	0	-0.004	-0.013	35.851	-0.059	-0.059	0.000	0.000	0.000
258	A	256	VAL	0	0.003	0.004	31.828	0.053	0.053	0.000	0.000	0.000
259	A	257	LYS	1	0.845	0.902	34.359	-8.840	-8.840	0.000	0.000	0.000
260	A	258	GLY	0	-0.015	-0.002	36.446	-0.067	-0.067	0.000	0.000	0.000
261	A	259	MET	0	-0.030	-0.011	34.332	-0.170	-0.170	0.000	0.000	0.000
262	A	260	ALA	0	-0.001	0.006	33.098	0.042	0.042	0.000	0.000	0.000
263	A	261	ALA	0	-0.042	-0.018	34.491	-0.019	-0.019	0.000	0.000	0.000
264	A	262	GLU	-1	-0.798	-0.858	37.706	7.472	7.472	0.000	0.000	0.000
265	A	263	GLY	0	-0.019	0.000	35.183	-0.051	-0.051	0.000	0.000	0.000
266	A	264	ASN	0	-0.074	-0.035	33.192	0.321	0.321	0.000	0.000	0.000
267	A	265	THR	0	0.035	0.008	28.785	-0.108	-0.108	0.000	0.000	0.000
268	A	266	TYR	0	0.002	-0.009	28.900	0.128	0.128	0.000	0.000	0.000
269	A	267	THR	0	0.013	0.005	24.272	0.214	0.214	0.000	0.000	0.000
270	A	268	GLY	0	0.020	0.005	24.107	-0.038	-0.038	0.000	0.000	0.000
271	A	269	PHE	0	0.010	-0.009	22.271	-0.209	-0.209	0.000	0.000	0.000
272	A	270	LEU	0	-0.006	0.020	27.146	-0.156	-0.156	0.000	0.000	0.000
273	A	271	TYR	0	-0.049	-0.035	30.874	-0.033	-0.033	0.000	0.000	0.000
274	A	272	ALA	0	0.010	-0.010	33.213	-0.145	-0.145	0.000	0.000	0.000
275	A	273	GLY	0	0.044	0.034	36.849	0.005	0.005	0.000	0.000	0.000
276	A	274	LEU	0	-0.023	-0.028	39.527	-0.139	-0.139	0.000	0.000	0.000
277	A	275	MET	0	0.039	0.031	42.305	-0.027	-0.027	0.000	0.000	0.000
278	A	276	ILE	0	-0.048	-0.031	42.934	-0.032	-0.032	0.000	0.000	0.000
279	A	277	ASP	-1	-0.732	-0.853	47.042	6.039	6.039	0.000	0.000	0.000
280	A	278	LYS	1	0.846	0.892	50.332	-5.703	-5.703	0.000	0.000	0.000
281	A	279	GLN	0	-0.077	-0.030	52.641	-0.092	-0.092	0.000	0.000	0.000
282	A	280	GLY	0	0.044	0.036	48.263	0.040	0.040	0.000	0.000	0.000
283	A	281	ASN	0	-0.083	-0.047	47.295	0.204	0.204	0.000	0.000	0.000
284	A	282	PRO	0	-0.001	0.007	43.361	-0.072	-0.072	0.000	0.000	0.000
285	A	283	LYS	1	0.834	0.911	45.364	-6.280	-6.280	0.000	0.000	0.000
286	A	284	VAL	0	0.003	-0.005	40.534	0.071	0.071	0.000	0.000	0.000
287	A	285	ILE	0	-0.026	0.005	42.671	-0.144	-0.144	0.000	0.000	0.000
288	A	286	GLU	-1	-0.916	-0.958	38.872	7.992	7.992	0.000	0.000	0.000
289	A	287	PHE	0	-0.009	-0.014	36.038	0.081	0.081	0.000	0.000	0.000
290	A	288	ASN	0	-0.059	-0.038	33.308	-0.036	-0.036	0.000	0.000	0.000
291	A	289	CYS	0	-0.106	-0.060	30.805	0.176	0.176	0.000	0.000	0.000
292	A	290	ARG	1	0.862	0.904	27.982	-9.142	-9.142	0.000	0.000	0.000
293	A	291	PHE	0	0.039	0.018	25.549	-0.371	-0.371	0.000	0.000	0.000
294	A	292	GLY	0	0.049	0.030	28.994	-0.087	-0.087	0.000	0.000	0.000
295	A	293	ASP	-1	-0.903	-0.969	30.575	9.975	9.975	0.000	0.000	0.000
296	A	294	LEU	0	0.007	0.010	30.690	0.221	0.221	0.000	0.000	0.000
297	A	295	GLU	-1	-0.761	-0.879	32.161	9.013	9.013	0.000	0.000	0.000
298	A	296	THR	0	0.006	-0.022	26.188	0.186	0.186	0.000	0.000	0.000
299	A	297	GLN	0	-0.033	-0.009	27.995	0.210	0.210	0.000	0.000	0.000
300	A	298	PRO	0	0.010	0.001	28.819	0.175	0.175	0.000	0.000	0.000
301	A	299	ILE	0	0.001	0.016	28.122	0.052	0.052	0.000	0.000	0.000
302	A	300	MET	0	0.025	0.007	23.722	0.346	0.346	0.000	0.000	0.000
303	A	301	LEU	0	-0.047	-0.008	25.389	0.289	0.289	0.000	0.000	0.000
304	A	302	ARG	1	0.863	0.913	27.594	-9.427	-9.427	0.000	0.000	0.000
305	A	303	MET	0	-0.038	0.014	21.261	-0.049	-0.049	0.000	0.000	0.000
306	A	304	LYS	1	0.878	0.929	23.435	-11.038	-11.038	0.000	0.000	0.000
307	A	305	SER	0	0.026	0.029	21.047	0.177	0.177	0.000	0.000	0.000
308	A	306	ASP	-1	-0.754	-0.851	14.449	18.973	18.973	0.000	0.000	0.000
309	A	307	LEU	0	0.028	-0.014	17.858	-0.109	-0.109	0.000	0.000	0.000
310	A	308	VAL	0	0.059	0.033	11.728	-0.397	-0.397	0.000	0.000	0.000
311	A	309	GLU	-1	-0.869	-0.915	14.404	17.076	17.076	0.000	0.000	0.000
312	A	310	LEU	0	0.000	-0.008	15.308	-0.326	-0.326	0.000	0.000	0.000
313	A	311	CYS	0	-0.060	-0.030	16.573	-0.630	-0.630	0.000	0.000	0.000
314	A	312	LEU	0	0.017	0.008	11.049	-0.200	-0.200	0.000	0.000	0.000
315	A	313	ALA	0	0.031	0.018	15.340	-0.204	-0.204	0.000	0.000	0.000
316	A	314	ALA	0	-0.022	-0.008	17.984	-0.591	-0.591	0.000	0.000	0.000
317	A	315	CYS	0	-0.092	-0.052	16.620	-0.460	-0.460	0.000	0.000	0.000
318	A	316	GLU	-1	-0.889	-0.923	16.572	17.622	17.622	0.000	0.000	0.000
319	A	317	SER	0	-0.079	-0.037	18.953	-0.358	-0.358	0.000	0.000	0.000
320	A	318	LYS	1	0.870	0.929	17.502	-16.785	-16.785	0.000	0.000	0.000
321	A	319	LEU	0	-0.025	-0.014	21.975	0.100	0.100	0.000	0.000	0.000
322	A	320	ASP	-1	-0.900	-0.963	23.257	11.343	11.343	0.000	0.000	0.000
323	A	321	GLU	-1	-0.955	-0.967	21.322	13.388	13.388	0.000	0.000	0.000
324	A	322	LYS	1	0.784	0.882	17.101	-15.586	-15.586	0.000	0.000	0.000
325	A	323	THR	0	0.018	0.003	23.141	-0.622	-0.622	0.000	0.000	0.000
326	A	324	SER	0	-0.009	-0.007	23.476	0.453	0.453	0.000	0.000	0.000
327	A	325	GLU	-1	-0.883	-0.927	24.102	11.401	11.401	0.000	0.000	0.000
328	A	326	TRP	0	-0.031	-0.040	25.826	0.334	0.334	0.000	0.000	0.000
329	A	327	ASP	-1	-0.802	-0.872	28.466	9.673	9.673	0.000	0.000	0.000
330	A	328	GLU	-1	-0.940	-0.964	29.981	8.604	8.604	0.000	0.000	0.000
331	A	329	ARG	1	0.764	0.864	29.651	-9.847	-9.847	0.000	0.000	0.000
332	A	330	ALA	0	0.010	0.021	33.741	0.193	0.193	0.000	0.000	0.000
333	A	331	SER	0	-0.037	-0.047	32.053	0.014	0.014	0.000	0.000	0.000
334	A	332	LEU	0	-0.057	-0.029	34.678	-0.173	-0.173	0.000	0.000	0.000
335	A	333	GLY	0	0.013	0.009	34.744	0.168	0.168	0.000	0.000	0.000
336	A	334	VAL	0	0.003	-0.012	35.571	-0.208	-0.208	0.000	0.000	0.000
337	A	335	VAL	0	-0.019	-0.008	35.892	0.174	0.174	0.000	0.000	0.000
338	A	336	MET	0	-0.066	-0.005	36.933	-0.191	-0.191	0.000	0.000	0.000
339	A	337	ALA	0	-0.011	-0.027	37.729	0.223	0.223	0.000	0.000	0.000
340	A	338	ALA	0	0.050	0.029	40.190	-0.104	-0.104	0.000	0.000	0.000
341	A	339	GLY	0	0.048	0.019	41.864	-0.070	-0.070	0.000	0.000	0.000
342	A	340	GLY	0	0.000	-0.001	45.667	-0.006	-0.006	0.000	0.000	0.000
343	A	341	TYR	0	0.032	0.036	40.200	-0.013	-0.013	0.000	0.000	0.000
344	A	342	PRO	0	-0.081	-0.065	43.997	-0.069	-0.069	0.000	0.000	0.000
345	A	343	GLY	0	-0.060	-0.017	45.063	0.010	0.010	0.000	0.000	0.000
346	A	344	ASP	-1	-0.886	-0.958	45.416	6.828	6.828	0.000	0.000	0.000
347	A	345	TYR	0	-0.058	-0.025	39.609	0.063	0.063	0.000	0.000	0.000
348	A	346	ARG	1	0.783	0.860	43.558	-6.924	-6.924	0.000	0.000	0.000
349	A	347	THR	0	-0.075	-0.047	38.425	0.161	0.161	0.000	0.000	0.000
350	A	348	GLY	0	0.014	0.002	38.162	-0.136	-0.136	0.000	0.000	0.000
351	A	349	ASP	-1	-0.827	-0.870	39.163	7.274	7.274	0.000	0.000	0.000
352	A	350	VAL	0	0.033	0.012	36.707	0.245	0.245	0.000	0.000	0.000
353	A	351	ILE	0	-0.070	-0.035	33.875	-0.172	-0.172	0.000	0.000	0.000
354	A	352	HIS	0	0.005	0.005	35.818	0.258	0.258	0.000	0.000	0.000
355	A	353	GLY	0	0.038	0.001	36.634	-0.036	-0.036	0.000	0.000	0.000
356	A	354	LEU	0	-0.035	-0.010	30.807	0.073	0.073	0.000	0.000	0.000
357	A	355	PRO	0	-0.020	-0.007	29.482	-0.063	-0.063	0.000	0.000	0.000
358	A	356	LEU	0	0.008	-0.006	28.825	0.241	0.241	0.000	0.000	0.000
359	A	357	GLU	-1	-0.960	-0.970	25.478	11.273	11.273	0.000	0.000	0.000
360	A	358	GLU	-1	-0.841	-0.893	23.306	12.329	12.329	0.000	0.000	0.000
361	A	359	VAL	0	0.001	-0.006	26.050	0.071	0.071	0.000	0.000	0.000
362	A	360	ALA	0	0.017	-0.002	26.552	0.020	0.020	0.000	0.000	0.000
363	A	361	GLY	0	-0.012	-0.014	27.754	-0.359	-0.359	0.000	0.000	0.000
364	A	362	GLY	0	-0.015	-0.015	29.342	-0.347	-0.347	0.000	0.000	0.000
365	A	363	LYS	1	0.820	0.898	23.318	-12.091	-12.091	0.000	0.000	0.000
366	A	364	VAL	0	0.004	0.005	28.722	-0.305	-0.305	0.000	0.000	0.000
367	A	365	PHE	0	-0.005	0.003	24.426	0.317	0.317	0.000	0.000	0.000
368	A	366	HIS	0	0.044	0.032	27.460	-0.485	-0.485	0.000	0.000	0.000
369	A	367	ALA	0	-0.020	-0.019	28.307	0.285	0.285	0.000	0.000	0.000
370	A	368	GLY	0	0.006	0.012	30.308	0.209	0.209	0.000	0.000	0.000
371	A	369	THR	0	-0.025	-0.030	29.769	-0.230	-0.230	0.000	0.000	0.000
372	A	370	LYS	1	0.906	0.940	29.411	-8.604	-8.604	0.000	0.000	0.000
373	A	371	LEU	0	0.018	0.006	25.621	-0.208	-0.208	0.000	0.000	0.000
374	A	372	ALA	0	-0.078	-0.038	30.000	-0.031	-0.031	0.000	0.000	0.000
375	A	373	ASP	-1	-0.893	-0.938	32.765	8.638	8.638	0.000	0.000	0.000
376	A	374	ASP	-1	-0.933	-0.975	33.001	9.423	9.423	0.000	0.000	0.000
377	A	375	GLU	-1	-0.950	-0.974	34.986	7.473	7.473	0.000	0.000	0.000
378	A	376	GLN	0	-0.025	-0.011	30.468	-0.123	-0.123	0.000	0.000	0.000
379	A	377	VAL	0	-0.007	-0.002	29.760	0.196	0.196	0.000	0.000	0.000
380	A	378	VAL	0	0.027	0.021	32.419	-0.291	-0.291	0.000	0.000	0.000
381	A	379	THR	0	0.027	0.002	33.997	0.281	0.281	0.000	0.000	0.000
382	A	380	ASN	0	-0.037	-0.030	33.065	-0.195	-0.195	0.000	0.000	0.000
383	A	381	GLY	0	0.027	0.005	34.774	0.213	0.213	0.000	0.000	0.000
384	A	382	GLY	0	0.017	0.023	36.862	-0.109	-0.109	0.000	0.000	0.000
385	A	383	ARG	1	0.824	0.917	34.635	-8.709	-8.709	0.000	0.000	0.000
386	A	384	VAL	0	0.019	0.012	34.499	0.231	0.231	0.000	0.000	0.000
387	A	385	LEU	0	0.015	0.013	31.656	0.327	0.327	0.000	0.000	0.000
388	A	386	CYS	0	-0.003	0.002	31.840	-0.373	-0.373	0.000	0.000	0.000
389	A	387	VAL	0	-0.001	0.023	31.860	0.352	0.352	0.000	0.000	0.000
390	A	388	THR	0	-0.013	-0.007	30.712	-0.267	-0.267	0.000	0.000	0.000
391	A	389	ALA	0	0.001	0.003	32.315	0.156	0.156	0.000	0.000	0.000
392	A	390	LEU	0	0.014	0.004	29.324	-0.143	-0.143	0.000	0.000	0.000
393	A	391	GLY	0	-0.030	-0.025	33.831	-0.159	-0.159	0.000	0.000	0.000
394	A	392	HIS	0	-0.027	-0.035	36.862	0.173	0.173	0.000	0.000	0.000
395	A	393	THR	0	0.012	0.015	38.760	-0.139	-0.139	0.000	0.000	0.000
396	A	394	VAL	0	0.106	0.040	40.273	0.099	0.099	0.000	0.000	0.000
397	A	395	ALA	0	0.017	0.010	41.387	0.004	0.004	0.000	0.000	0.000
398	A	396	GLU	-1	-0.809	-0.881	38.684	7.855	7.855	0.000	0.000	0.000
399	A	397	ALA	0	0.053	0.022	37.230	0.048	0.048	0.000	0.000	0.000
400	A	398	GLN	0	-0.015	-0.015	38.483	0.009	0.009	0.000	0.000	0.000
401	A	399	LYS	1	0.868	0.927	40.994	-6.866	-6.866	0.000	0.000	0.000
402	A	400	ARG	1	0.863	0.927	36.493	-8.008	-8.008	0.000	0.000	0.000
403	A	401	ALA	0	0.038	0.021	36.492	0.095	0.095	0.000	0.000	0.000
404	A	402	TYR	0	-0.029	-0.055	37.528	0.038	0.038	0.000	0.000	0.000
405	A	403	ALA	0	-0.031	-0.002	39.435	-0.047	-0.047	0.000	0.000	0.000
406	A	404	LEU	0	-0.019	0.004	32.167	-0.004	-0.004	0.000	0.000	0.000
407	A	405	MET	0	-0.019	-0.018	36.100	0.135	0.135	0.000	0.000	0.000
408	A	406	THR	0	-0.080	-0.046	38.045	-0.163	-0.163	0.000	0.000	0.000
409	A	407	ASP	-1	-0.895	-0.950	37.623	7.700	7.700	0.000	0.000	0.000
410	A	408	ILE	0	-0.067	-0.022	34.421	0.025	0.025	0.000	0.000	0.000
411	A	409	HIS	0	-0.048	-0.022	38.285	-0.225	-0.225	0.000	0.000	0.000
412	A	410	TRP	0	0.069	0.006	37.053	0.236	0.236	0.000	0.000	0.000
413	A	411	ASP	-1	-0.878	-0.938	41.415	6.770	6.770	0.000	0.000	0.000
414	A	412	ASP	-1	-0.887	-0.936	44.223	6.596	6.596	0.000	0.000	0.000
415	A	413	CYS	0	-0.086	0.001	41.316	0.019	0.019	0.000	0.000	0.000
416	A	414	PHE	0	-0.009	-0.019	42.659	-0.190	-0.190	0.000	0.000	0.000
417	A	415	CYS	0	0.018	0.024	41.498	0.165	0.165	0.000	0.000	0.000
418	A	416	ARG	1	0.785	0.892	43.105	-6.887	-6.887	0.000	0.000	0.000
419	A	417	LYS	1	0.881	0.934	43.874	-6.715	-6.715	0.000	0.000	0.000
420	A	418	ASP	-1	-0.775	-0.869	46.193	6.444	6.444	0.000	0.000	0.000
421	A	419	ILE	0	0.011	0.021	39.986	-0.056	-0.056	0.000	0.000	0.000
422	A	420	GLY	0	0.073	0.032	43.179	0.059	0.059	0.000	0.000	0.000
423	A	421	TRP	0	-0.063	-0.044	43.891	-0.171	-0.171	0.000	0.000	0.000
424	A	422	ARG	1	0.971	0.987	47.401	-6.183	-6.183	0.000	0.000	0.000
425	A	423	ALA	0	0.078	0.044	44.191	-0.067	-0.067	0.000	0.000	0.000
426	A	424	ILE	0	-0.068	-0.027	44.202	-0.026	-0.026	0.000	0.000	0.000
427	A	425	GLU	-1	-0.927	-0.946	47.283	5.869	5.869	0.000	0.000	0.000
428	A	426	ARG	1	0.789	0.903	47.380	-6.381	-6.381	0.000	0.000	0.000

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