FMO DATABASE

FMODB ID: K2953

Calculation Name: 5KDO-B-Xray372

Preferred Name:

Target Type:

Ligand Name: guanosine-5'-diphosphate

ligand 3-letter code: GDP

PDB ID: 5KDO

Chain ID: B

ChEMBL ID:

UniProt ID: P62871

Base Structure: X-ray

Registration Date: 2023-09-26

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	339
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5201583.256814
FMO2-HF: Nuclear repulsion	5067173.730814
FMO2-HF: Total energy	-134409.526
FMO2-MP2: Total energy	-134790.139138

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(B:2:SER)

Summations of interaction energy for fragment #1(B:2:SER)

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.
-24.828	-19.608	14.26	-9.001	-10.482	-0.038

Interaction energy analysis for fragmet #1(B:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.012 / q_NPA : -0.006

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].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	B	4	LEU	0	0.013	-0.001	2.249	-9.004	-5.750	3.389	-2.834	-3.810	0.023
4	B	5	ASP	-1	-0.856	-0.929	2.022	-19.933	-18.460	10.861	-6.024	-6.311	-0.061
5	B	6	GLN	0	-0.036	-0.018	3.766	0.794	1.287	0.010	-0.143	-0.361	0.000
6	B	7	LEU	0	0.055	0.034	5.969	0.556	0.556	0.000	0.000	0.000	0.000
7	B	8	ARG	1	0.887	0.943	5.693	3.047	3.047	0.000	0.000	0.000	0.000
8	B	9	GLN	0	-0.011	-0.010	8.273	-0.015	-0.015	0.000	0.000	0.000	0.000
9	B	10	GLU	-1	-0.915	-0.951	10.016	-0.292	-0.292	0.000	0.000	0.000	0.000
10	B	11	ALA	0	0.025	0.009	11.653	0.155	0.155	0.000	0.000	0.000	0.000
11	B	12	GLU	-1	-0.852	-0.916	12.589	-0.568	-0.568	0.000	0.000	0.000	0.000
12	B	13	GLN	0	-0.035	-0.012	14.255	0.060	0.060	0.000	0.000	0.000	0.000
13	B	14	LEU	0	0.007	0.000	15.974	0.088	0.088	0.000	0.000	0.000	0.000
14	B	15	LYS	1	0.833	0.894	15.255	0.606	0.606	0.000	0.000	0.000	0.000
15	B	16	ASN	0	-0.018	-0.010	17.592	0.078	0.078	0.000	0.000	0.000	0.000
16	B	17	GLN	0	0.030	0.025	18.886	0.006	0.006	0.000	0.000	0.000	0.000
17	B	18	ILE	0	0.000	0.005	21.272	0.033	0.033	0.000	0.000	0.000	0.000
18	B	19	ARG	1	0.930	0.969	22.898	0.330	0.330	0.000	0.000	0.000	0.000
19	B	20	ASP	-1	-0.893	-0.951	23.907	-0.259	-0.259	0.000	0.000	0.000	0.000
20	B	21	ALA	0	-0.037	-0.021	26.196	0.021	0.021	0.000	0.000	0.000	0.000
21	B	22	ARG	1	0.807	0.877	25.808	0.206	0.206	0.000	0.000	0.000	0.000
22	B	23	LYS	1	0.919	0.963	29.136	0.167	0.167	0.000	0.000	0.000	0.000
23	B	24	ALA	0	-0.051	-0.027	30.467	0.012	0.012	0.000	0.000	0.000	0.000
24	B	25	CYS	0	-0.046	-0.019	32.317	0.013	0.013	0.000	0.000	0.000	0.000
25	B	26	ALA	0	-0.034	0.006	34.129	0.007	0.007	0.000	0.000	0.000	0.000
26	B	27	ASP	-1	-0.951	-0.985	35.760	-0.102	-0.102	0.000	0.000	0.000	0.000
27	B	28	ALA	0	-0.025	-0.008	38.994	0.005	0.005	0.000	0.000	0.000	0.000
28	B	29	THR	0	0.015	0.005	38.646	-0.003	-0.003	0.000	0.000	0.000	0.000
29	B	30	LEU	0	0.056	0.014	40.538	0.006	0.006	0.000	0.000	0.000	0.000
30	B	31	SER	0	0.025	0.003	42.419	0.004	0.004	0.000	0.000	0.000	0.000
31	B	32	GLN	0	0.023	0.008	42.758	0.001	0.001	0.000	0.000	0.000	0.000
32	B	33	ILE	0	-0.013	0.008	44.319	0.005	0.005	0.000	0.000	0.000	0.000
33	B	34	THR	0	-0.020	-0.023	46.497	0.005	0.005	0.000	0.000	0.000	0.000
34	B	35	ASN	0	-0.011	0.011	48.823	0.001	0.001	0.000	0.000	0.000	0.000
35	B	36	ASN	0	-0.024	-0.025	50.352	0.000	0.000	0.000	0.000	0.000	0.000
36	B	37	ILE	0	-0.050	-0.013	51.294	0.003	0.003	0.000	0.000	0.000	0.000
37	B	38	ASP	-1	-0.842	-0.913	53.874	-0.053	-0.053	0.000	0.000	0.000	0.000
38	B	39	PRO	0	-0.020	-0.015	53.561	-0.001	-0.001	0.000	0.000	0.000	0.000
39	B	40	VAL	0	-0.019	-0.011	52.664	0.002	0.002	0.000	0.000	0.000	0.000
40	B	41	GLY	0	-0.012	0.008	55.361	0.002	0.002	0.000	0.000	0.000	0.000
41	B	42	ARG	1	0.945	0.959	55.594	0.053	0.053	0.000	0.000	0.000	0.000
42	B	43	ILE	0	0.029	0.018	53.364	0.002	0.002	0.000	0.000	0.000	0.000
43	B	44	GLN	0	-0.030	-0.028	55.567	0.000	0.000	0.000	0.000	0.000	0.000
44	B	45	MET	0	-0.015	0.013	53.715	0.002	0.002	0.000	0.000	0.000	0.000
45	B	46	ARG	1	0.960	0.970	57.763	0.040	0.040	0.000	0.000	0.000	0.000
46	B	47	THR	0	0.012	0.007	57.160	0.000	0.000	0.000	0.000	0.000	0.000
47	B	48	ARG	1	0.856	0.920	59.010	0.041	0.041	0.000	0.000	0.000	0.000
48	B	49	ARG	1	0.855	0.926	59.087	0.034	0.034	0.000	0.000	0.000	0.000
49	B	50	THR	0	0.004	0.007	57.477	-0.002	-0.002	0.000	0.000	0.000	0.000
50	B	51	LEU	0	-0.011	0.008	54.694	0.002	0.002	0.000	0.000	0.000	0.000
51	B	52	ARG	1	1.031	1.011	55.814	0.034	0.034	0.000	0.000	0.000	0.000
52	B	53	GLY	0	-0.020	-0.035	56.437	0.002	0.002	0.000	0.000	0.000	0.000
53	B	54	HIS	0	0.009	0.034	50.694	0.001	0.001	0.000	0.000	0.000	0.000
54	B	55	LEU	0	-0.036	-0.022	52.613	0.000	0.000	0.000	0.000	0.000	0.000
55	B	56	ALA	0	-0.006	-0.004	48.186	0.000	0.000	0.000	0.000	0.000	0.000
56	B	57	LYS	1	0.928	0.986	43.170	0.061	0.061	0.000	0.000	0.000	0.000
57	B	58	ILE	0	-0.006	-0.001	46.559	0.002	0.002	0.000	0.000	0.000	0.000
58	B	59	TYR	0	-0.042	-0.020	39.898	-0.004	-0.004	0.000	0.000	0.000	0.000
59	B	60	ALA	0	0.041	0.030	42.018	-0.003	-0.003	0.000	0.000	0.000	0.000
60	B	61	MET	0	-0.040	-0.028	43.991	0.003	0.003	0.000	0.000	0.000	0.000
61	B	62	HIS	0	0.051	0.035	45.574	-0.002	-0.002	0.000	0.000	0.000	0.000
62	B	63	TRP	0	-0.018	-0.023	47.478	0.003	0.003	0.000	0.000	0.000	0.000
63	B	64	GLY	0	0.043	0.020	49.819	0.000	0.000	0.000	0.000	0.000	0.000
64	B	65	THR	0	0.015	-0.001	50.726	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	66	ASP	-1	-0.844	-0.911	52.995	-0.031	-0.031	0.000	0.000	0.000	0.000
66	B	67	SER	0	-0.057	-0.021	54.956	0.000	0.000	0.000	0.000	0.000	0.000
67	B	68	ARG	1	0.809	0.881	56.021	0.027	0.027	0.000	0.000	0.000	0.000
68	B	69	LEU	0	0.009	0.008	55.694	0.000	0.000	0.000	0.000	0.000	0.000
69	B	70	LEU	0	-0.010	0.004	51.546	-0.002	-0.002	0.000	0.000	0.000	0.000
70	B	71	VAL	0	-0.004	-0.002	47.976	0.002	0.002	0.000	0.000	0.000	0.000
71	B	72	SER	0	0.011	-0.014	48.384	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	73	ALA	0	0.026	0.013	44.889	0.003	0.003	0.000	0.000	0.000	0.000
73	B	74	SER	0	0.032	0.007	46.138	-0.004	-0.004	0.000	0.000	0.000	0.000
74	B	75	GLN	0	0.008	0.011	40.022	0.002	0.002	0.000	0.000	0.000	0.000
75	B	76	ASP	-1	-0.802	-0.888	45.712	-0.037	-0.037	0.000	0.000	0.000	0.000
76	B	77	GLY	0	0.013	-0.007	47.327	0.002	0.002	0.000	0.000	0.000	0.000
77	B	78	LYS	1	0.852	0.948	48.340	0.031	0.031	0.000	0.000	0.000	0.000
78	B	79	LEU	0	0.058	0.034	46.346	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	80	ILE	0	-0.063	-0.020	50.039	0.003	0.003	0.000	0.000	0.000	0.000
80	B	81	ILE	0	0.016	0.021	52.366	-0.002	-0.002	0.000	0.000	0.000	0.000
81	B	82	TRP	0	-0.012	-0.033	52.907	0.003	0.003	0.000	0.000	0.000	0.000
82	B	83	ASP	-1	-0.708	-0.798	56.911	-0.029	-0.029	0.000	0.000	0.000	0.000
83	B	84	SER	0	-0.041	-0.042	56.919	0.000	0.000	0.000	0.000	0.000	0.000
84	B	85	TYR	0	-0.001	-0.003	58.999	0.000	0.000	0.000	0.000	0.000	0.000
85	B	86	THR	0	-0.013	-0.034	62.474	0.000	0.000	0.000	0.000	0.000	0.000
86	B	87	THR	0	-0.076	-0.032	60.529	0.000	0.000	0.000	0.000	0.000	0.000
87	B	88	ASN	0	-0.015	-0.003	61.223	0.000	0.000	0.000	0.000	0.000	0.000
88	B	89	LYS	1	0.877	0.938	57.750	0.030	0.030	0.000	0.000	0.000	0.000
89	B	90	VAL	0	-0.034	-0.015	58.162	0.001	0.001	0.000	0.000	0.000	0.000
90	B	91	HIS	0	0.046	0.014	55.657	0.001	0.001	0.000	0.000	0.000	0.000
91	B	92	ALA	0	0.000	-0.005	54.759	-0.002	-0.002	0.000	0.000	0.000	0.000
92	B	93	ILE	0	-0.004	-0.003	50.756	0.002	0.002	0.000	0.000	0.000	0.000
93	B	94	PRO	0	-0.070	-0.032	51.422	-0.002	-0.002	0.000	0.000	0.000	0.000
94	B	95	LEU	0	0.024	0.009	45.209	0.002	0.002	0.000	0.000	0.000	0.000
95	B	96	ARG	1	0.860	0.909	45.610	0.016	0.016	0.000	0.000	0.000	0.000
96	B	97	SER	0	0.026	0.022	40.815	0.000	0.000	0.000	0.000	0.000	0.000
97	B	98	SER	0	0.007	-0.006	44.043	-0.001	-0.001	0.000	0.000	0.000	0.000
98	B	99	TRP	0	0.004	0.013	39.617	-0.003	-0.003	0.000	0.000	0.000	0.000
99	B	100	VAL	0	-0.010	-0.003	39.784	-0.003	-0.003	0.000	0.000	0.000	0.000
100	B	101	MET	0	-0.040	-0.032	34.527	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	102	THR	0	0.016	0.015	38.161	-0.003	-0.003	0.000	0.000	0.000	0.000
102	B	103	CYS	0	-0.040	-0.023	40.726	0.003	0.003	0.000	0.000	0.000	0.000
103	B	104	ALA	0	-0.006	0.004	42.805	-0.003	-0.003	0.000	0.000	0.000	0.000
104	B	105	TYR	0	0.007	-0.013	44.852	0.003	0.003	0.000	0.000	0.000	0.000
105	B	106	ALA	0	0.000	0.010	47.332	-0.002	-0.002	0.000	0.000	0.000	0.000
106	B	107	PRO	0	0.045	0.008	46.914	0.001	0.001	0.000	0.000	0.000	0.000
107	B	108	SER	0	-0.043	-0.054	49.973	0.000	0.000	0.000	0.000	0.000	0.000
108	B	109	GLY	0	0.003	0.004	51.909	0.001	0.001	0.000	0.000	0.000	0.000
109	B	110	ASN	0	-0.079	-0.074	52.636	0.001	0.001	0.000	0.000	0.000	0.000
110	B	111	TYR	0	0.008	0.007	48.650	0.002	0.002	0.000	0.000	0.000	0.000
111	B	112	VAL	0	-0.003	0.005	47.986	-0.002	-0.002	0.000	0.000	0.000	0.000
112	B	113	ALA	0	0.012	0.008	42.920	0.002	0.002	0.000	0.000	0.000	0.000
113	B	114	CYS	0	-0.020	-0.016	42.499	-0.002	-0.002	0.000	0.000	0.000	0.000
114	B	115	GLY	0	0.055	0.036	39.442	0.004	0.004	0.000	0.000	0.000	0.000
115	B	116	GLY	0	0.025	0.016	37.417	-0.004	-0.004	0.000	0.000	0.000	0.000
116	B	117	LEU	0	0.027	0.011	34.502	0.000	0.000	0.000	0.000	0.000	0.000
117	B	118	ASP	-1	-0.888	-0.949	35.600	-0.037	-0.037	0.000	0.000	0.000	0.000
118	B	119	ASN	0	-0.010	0.001	31.912	-0.001	-0.001	0.000	0.000	0.000	0.000
119	B	120	ILE	0	-0.047	-0.003	34.855	0.004	0.004	0.000	0.000	0.000	0.000
120	B	121	CYS	0	-0.033	0.004	37.793	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	122	SER	0	0.037	0.009	39.546	0.004	0.004	0.000	0.000	0.000	0.000
122	B	123	ILE	0	0.013	0.005	42.480	-0.002	-0.002	0.000	0.000	0.000	0.000
123	B	124	TYR	0	-0.004	-0.023	45.797	0.003	0.003	0.000	0.000	0.000	0.000
124	B	125	ASN	0	0.058	0.026	49.477	-0.002	-0.002	0.000	0.000	0.000	0.000
125	B	126	LEU	0	-0.032	-0.021	52.402	0.000	0.000	0.000	0.000	0.000	0.000
126	B	127	LYS	1	0.850	0.943	55.008	0.022	0.022	0.000	0.000	0.000	0.000
127	B	128	THR	0	0.017	0.009	55.940	0.001	0.001	0.000	0.000	0.000	0.000
128	B	129	ARG	1	0.801	0.859	58.485	0.012	0.012	0.000	0.000	0.000	0.000
129	B	130	GLU	-1	-0.765	-0.852	62.315	-0.012	-0.012	0.000	0.000	0.000	0.000
130	B	131	GLY	0	-0.037	-0.007	59.766	0.000	0.000	0.000	0.000	0.000	0.000
131	B	132	ASN	0	-0.004	0.002	57.081	0.000	0.000	0.000	0.000	0.000	0.000
132	B	133	VAL	0	0.055	0.044	53.181	0.001	0.001	0.000	0.000	0.000	0.000
133	B	134	ARG	1	0.858	0.917	53.290	0.012	0.012	0.000	0.000	0.000	0.000
134	B	135	VAL	0	0.002	0.002	46.860	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	136	SER	0	-0.052	-0.021	48.517	0.002	0.002	0.000	0.000	0.000	0.000
136	B	137	ARG	1	0.859	0.915	42.958	0.010	0.010	0.000	0.000	0.000	0.000
137	B	138	GLU	-1	-0.838	-0.904	41.814	-0.018	-0.018	0.000	0.000	0.000	0.000
138	B	139	LEU	0	-0.034	-0.001	38.314	0.003	0.003	0.000	0.000	0.000	0.000
139	B	140	ALA	0	0.038	0.008	36.440	-0.004	-0.004	0.000	0.000	0.000	0.000
140	B	141	GLY	0	0.024	-0.005	32.799	0.004	0.004	0.000	0.000	0.000	0.000
141	B	142	HIS	0	0.002	0.028	29.621	0.002	0.002	0.000	0.000	0.000	0.000
142	B	143	THR	0	-0.065	-0.039	26.708	0.002	0.002	0.000	0.000	0.000	0.000
143	B	144	GLY	0	-0.003	-0.001	28.425	-0.005	-0.005	0.000	0.000	0.000	0.000
144	B	145	TYR	0	-0.042	-0.046	29.357	0.009	0.009	0.000	0.000	0.000	0.000
145	B	146	LEU	0	-0.006	0.010	32.200	-0.003	-0.003	0.000	0.000	0.000	0.000
146	B	147	SER	0	-0.016	-0.042	32.159	0.003	0.003	0.000	0.000	0.000	0.000
147	B	148	CYS	0	-0.033	-0.018	35.008	0.001	0.001	0.000	0.000	0.000	0.000
148	B	149	CYS	0	-0.016	0.016	36.446	0.003	0.003	0.000	0.000	0.000	0.000
149	B	150	ARG	1	0.885	0.935	38.862	0.054	0.054	0.000	0.000	0.000	0.000
150	B	151	PHE	0	-0.012	0.002	40.695	0.001	0.001	0.000	0.000	0.000	0.000
151	B	152	LEU	0	0.014	0.012	39.440	-0.002	-0.002	0.000	0.000	0.000	0.000
152	B	153	ASP	-1	-0.838	-0.933	43.534	-0.022	-0.022	0.000	0.000	0.000	0.000
153	B	154	ASP	-1	-0.788	-0.856	46.050	-0.023	-0.023	0.000	0.000	0.000	0.000
154	B	155	ASN	0	-0.053	-0.028	46.017	0.002	0.002	0.000	0.000	0.000	0.000
155	B	156	GLN	0	0.000	0.018	41.007	0.002	0.002	0.000	0.000	0.000	0.000
156	B	157	ILE	0	-0.035	-0.020	39.559	-0.003	-0.003	0.000	0.000	0.000	0.000
157	B	158	VAL	0	0.035	0.024	34.702	0.002	0.002	0.000	0.000	0.000	0.000
158	B	159	THR	0	-0.029	-0.037	33.681	0.000	0.000	0.000	0.000	0.000	0.000
159	B	160	SER	0	0.032	-0.006	31.595	0.000	0.000	0.000	0.000	0.000	0.000
160	B	161	SER	0	0.012	0.000	29.613	0.002	0.002	0.000	0.000	0.000	0.000
161	B	162	GLY	0	0.071	0.027	28.518	-0.009	-0.009	0.000	0.000	0.000	0.000
162	B	163	ASP	-1	-0.781	-0.849	25.736	-0.066	-0.066	0.000	0.000	0.000	0.000
163	B	164	THR	0	-0.082	-0.038	22.200	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	165	THR	0	-0.070	-0.051	24.595	0.000	0.000	0.000	0.000	0.000	0.000
165	B	166	CYS	0	-0.013	-0.012	26.847	-0.004	-0.004	0.000	0.000	0.000	0.000
166	B	167	ALA	0	0.000	0.009	29.728	0.005	0.005	0.000	0.000	0.000	0.000
167	B	168	LEU	0	0.007	0.010	32.378	-0.004	-0.004	0.000	0.000	0.000	0.000
168	B	169	TRP	0	-0.045	-0.039	34.241	0.007	0.007	0.000	0.000	0.000	0.000
169	B	170	ASP	-1	-0.772	-0.855	38.001	-0.009	-0.009	0.000	0.000	0.000	0.000
170	B	171	ILE	0	-0.017	-0.025	41.017	0.001	0.001	0.000	0.000	0.000	0.000
171	B	172	GLU	-1	-0.949	-0.964	43.348	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	173	THR	0	-0.029	-0.054	41.502	0.002	0.002	0.000	0.000	0.000	0.000
173	B	174	GLY	0	-0.078	-0.044	41.003	0.002	0.002	0.000	0.000	0.000	0.000
174	B	175	GLN	0	-0.019	-0.001	36.269	0.001	0.001	0.000	0.000	0.000	0.000
175	B	176	GLN	0	0.000	-0.002	30.145	-0.007	-0.007	0.000	0.000	0.000	0.000
176	B	177	THR	0	-0.016	-0.005	34.371	0.005	0.005	0.000	0.000	0.000	0.000
177	B	178	THR	0	-0.011	-0.005	31.034	0.004	0.004	0.000	0.000	0.000	0.000
178	B	179	THR	0	-0.009	0.002	27.039	-0.001	-0.001	0.000	0.000	0.000	0.000
179	B	180	PHE	0	-0.026	-0.013	27.735	0.003	0.003	0.000	0.000	0.000	0.000
180	B	181	THR	0	0.048	0.015	22.381	-0.002	-0.002	0.000	0.000	0.000	0.000
181	B	182	GLY	0	0.018	-0.017	21.150	0.003	0.003	0.000	0.000	0.000	0.000
182	B	183	HIS	0	-0.065	-0.038	21.018	-0.009	-0.009	0.000	0.000	0.000	0.000
183	B	184	THR	0	-0.042	-0.025	17.535	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	185	GLY	0	0.030	0.017	20.373	-0.018	-0.018	0.000	0.000	0.000	0.000
185	B	186	ASP	-1	-0.826	-0.880	23.231	-0.120	-0.120	0.000	0.000	0.000	0.000
186	B	187	VAL	0	-0.003	0.002	26.607	-0.006	-0.006	0.000	0.000	0.000	0.000
187	B	188	MET	0	0.003	0.040	28.888	0.011	0.011	0.000	0.000	0.000	0.000
188	B	189	SER	0	-0.006	-0.004	32.204	0.009	0.009	0.000	0.000	0.000	0.000
189	B	190	LEU	0	0.005	-0.009	33.265	-0.005	-0.005	0.000	0.000	0.000	0.000
190	B	191	SER	0	-0.006	0.004	35.417	0.004	0.004	0.000	0.000	0.000	0.000
191	B	192	LEU	0	-0.007	-0.005	37.462	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	193	ALA	0	0.018	0.011	38.965	-0.001	-0.001	0.000	0.000	0.000	0.000
193	B	194	PRO	0	0.011	0.004	40.670	0.004	0.004	0.000	0.000	0.000	0.000
194	B	195	ASP	-1	-0.827	-0.897	41.761	-0.045	-0.045	0.000	0.000	0.000	0.000
195	B	196	THR	0	-0.092	-0.051	41.297	0.004	0.004	0.000	0.000	0.000	0.000
196	B	197	ARG	1	0.880	0.928	39.519	0.040	0.040	0.000	0.000	0.000	0.000
197	B	198	LEU	0	0.001	0.006	34.771	-0.001	-0.001	0.000	0.000	0.000	0.000
198	B	199	PHE	0	-0.010	-0.006	31.782	0.002	0.002	0.000	0.000	0.000	0.000
199	B	200	VAL	0	-0.001	0.009	32.758	-0.003	-0.003	0.000	0.000	0.000	0.000
200	B	201	SER	0	0.021	0.002	29.040	0.009	0.009	0.000	0.000	0.000	0.000
201	B	202	GLY	0	0.002	0.001	30.002	-0.008	-0.008	0.000	0.000	0.000	0.000
202	B	203	ALA	0	0.007	0.006	26.209	0.010	0.010	0.000	0.000	0.000	0.000
203	B	204	CYS	0	-0.002	-0.026	26.004	-0.003	-0.003	0.000	0.000	0.000	0.000
204	B	205	ASP	-1	-0.777	-0.837	21.686	-0.210	-0.210	0.000	0.000	0.000	0.000
205	B	206	ALA	0	-0.009	0.003	23.284	-0.018	-0.018	0.000	0.000	0.000	0.000
206	B	207	SER	0	-0.085	-0.062	24.019	0.003	0.003	0.000	0.000	0.000	0.000
207	B	208	ALA	0	0.021	-0.005	26.107	0.013	0.013	0.000	0.000	0.000	0.000
208	B	209	LYS	1	0.851	0.936	22.106	0.169	0.169	0.000	0.000	0.000	0.000
209	B	210	LEU	0	0.013	0.017	28.483	0.010	0.010	0.000	0.000	0.000	0.000
210	B	211	TRP	0	-0.024	-0.029	25.223	-0.002	-0.002	0.000	0.000	0.000	0.000
211	B	212	ASP	-1	-0.793	-0.902	31.365	-0.044	-0.044	0.000	0.000	0.000	0.000
212	B	213	VAL	0	0.000	-0.001	32.892	0.003	0.003	0.000	0.000	0.000	0.000
213	B	214	ARG	1	0.809	0.898	34.968	0.028	0.028	0.000	0.000	0.000	0.000
214	B	215	GLU	-1	-0.865	-0.938	31.939	-0.028	-0.028	0.000	0.000	0.000	0.000
215	B	216	GLY	0	0.005	0.020	30.653	0.003	0.003	0.000	0.000	0.000	0.000
216	B	217	MET	0	-0.026	0.000	27.364	-0.003	-0.003	0.000	0.000	0.000	0.000
217	B	218	CYS	0	-0.041	-0.017	25.262	-0.008	-0.008	0.000	0.000	0.000	0.000
218	B	219	ARG	1	0.844	0.906	26.913	0.063	0.063	0.000	0.000	0.000	0.000
219	B	220	GLN	0	-0.053	-0.052	27.339	0.002	0.002	0.000	0.000	0.000	0.000
220	B	221	THR	0	0.024	0.017	22.964	0.003	0.003	0.000	0.000	0.000	0.000
221	B	222	PHE	0	-0.016	0.003	26.050	-0.011	-0.011	0.000	0.000	0.000	0.000
222	B	223	THR	0	0.037	-0.001	23.163	-0.005	-0.005	0.000	0.000	0.000	0.000
223	B	224	GLY	0	0.013	-0.009	26.496	0.010	0.010	0.000	0.000	0.000	0.000
224	B	225	HIS	1	0.735	0.864	28.216	0.155	0.155	0.000	0.000	0.000	0.000
225	B	226	GLU	-1	-0.890	-0.942	26.744	-0.210	-0.210	0.000	0.000	0.000	0.000
226	B	227	SER	0	-0.013	-0.010	26.716	-0.011	-0.011	0.000	0.000	0.000	0.000
227	B	228	ASP	-1	-0.778	-0.868	27.598	-0.172	-0.172	0.000	0.000	0.000	0.000
228	B	229	ILE	0	-0.094	-0.023	28.974	0.010	0.010	0.000	0.000	0.000	0.000
229	B	230	ASN	0	-0.031	-0.036	31.197	0.001	0.001	0.000	0.000	0.000	0.000
230	B	231	ALA	0	-0.061	-0.019	34.006	0.009	0.009	0.000	0.000	0.000	0.000
231	B	232	ILE	0	-0.010	-0.006	32.794	-0.007	-0.007	0.000	0.000	0.000	0.000
232	B	233	CYS	0	-0.042	-0.009	36.580	0.006	0.006	0.000	0.000	0.000	0.000
233	B	234	PHE	0	0.023	0.015	37.003	-0.004	-0.004	0.000	0.000	0.000	0.000
234	B	235	PHE	0	-0.022	-0.003	40.341	0.003	0.003	0.000	0.000	0.000	0.000
235	B	236	PRO	0	0.033	0.008	42.830	0.001	0.001	0.000	0.000	0.000	0.000
236	B	237	ASN	0	-0.016	-0.006	43.740	0.001	0.001	0.000	0.000	0.000	0.000
237	B	238	GLY	0	0.021	0.007	41.683	0.001	0.001	0.000	0.000	0.000	0.000
238	B	239	ASN	0	-0.068	-0.043	39.769	-0.003	-0.003	0.000	0.000	0.000	0.000
239	B	240	ALA	0	0.032	0.021	37.963	-0.005	-0.005	0.000	0.000	0.000	0.000
240	B	241	PHE	0	-0.009	-0.004	31.881	0.007	0.007	0.000	0.000	0.000	0.000
241	B	242	ALA	0	0.029	0.025	37.268	-0.005	-0.005	0.000	0.000	0.000	0.000
242	B	243	THR	0	0.005	0.006	32.530	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	244	GLY	0	0.033	0.003	35.597	0.001	0.001	0.000	0.000	0.000	0.000
244	B	245	SER	0	-0.042	-0.027	31.130	-0.002	-0.002	0.000	0.000	0.000	0.000
245	B	246	ASP	-1	-0.782	-0.907	31.499	-0.125	-0.125	0.000	0.000	0.000	0.000
246	B	247	ASP	-1	-0.770	-0.818	30.897	-0.158	-0.158	0.000	0.000	0.000	0.000
247	B	248	ALA	0	-0.006	0.009	32.931	0.001	0.001	0.000	0.000	0.000	0.000
248	B	249	THR	0	-0.057	-0.049	34.059	0.007	0.007	0.000	0.000	0.000	0.000
249	B	250	CYS	0	-0.026	-0.017	35.943	0.002	0.002	0.000	0.000	0.000	0.000
250	B	251	ARG	1	0.760	0.879	31.030	0.166	0.166	0.000	0.000	0.000	0.000
251	B	252	LEU	0	-0.012	0.008	36.369	0.005	0.005	0.000	0.000	0.000	0.000
252	B	253	PHE	0	0.001	0.000	30.657	-0.006	-0.006	0.000	0.000	0.000	0.000
253	B	254	ASP	-1	-0.764	-0.872	35.090	-0.084	-0.084	0.000	0.000	0.000	0.000
254	B	255	LEU	0	0.003	-0.005	34.101	-0.007	-0.007	0.000	0.000	0.000	0.000
255	B	256	ARG	1	0.840	0.906	33.974	0.076	0.076	0.000	0.000	0.000	0.000
256	B	257	ALA	0	-0.001	0.003	35.066	-0.002	-0.002	0.000	0.000	0.000	0.000
257	B	258	ASP	-1	-0.818	-0.867	28.601	-0.169	-0.169	0.000	0.000	0.000	0.000
258	B	259	GLN	0	-0.047	-0.037	30.115	-0.019	-0.019	0.000	0.000	0.000	0.000
259	B	260	GLU	-1	-0.836	-0.907	31.795	-0.144	-0.144	0.000	0.000	0.000	0.000
260	B	261	LEU	0	-0.037	-0.016	33.604	0.001	0.001	0.000	0.000	0.000	0.000
261	B	262	MET	0	-0.060	-0.019	37.162	0.004	0.004	0.000	0.000	0.000	0.000
262	B	263	THR	0	0.040	0.007	35.283	-0.003	-0.003	0.000	0.000	0.000	0.000
263	B	264	TYR	0	-0.104	-0.065	37.834	0.005	0.005	0.000	0.000	0.000	0.000
264	B	265	SER	0	0.046	0.005	38.155	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	266	HIS	0	0.033	0.000	40.592	0.005	0.005	0.000	0.000	0.000	0.000
266	B	267	ASP	-1	-0.863	-0.915	40.752	-0.110	-0.110	0.000	0.000	0.000	0.000
267	B	268	ASN	0	-0.101	-0.057	41.790	0.000	0.000	0.000	0.000	0.000	0.000
268	B	269	ILE	0	-0.092	-0.039	40.719	0.002	0.002	0.000	0.000	0.000	0.000
269	B	270	ILE	0	0.062	0.027	38.009	-0.004	-0.004	0.000	0.000	0.000	0.000
270	B	271	CYS	0	-0.077	-0.021	37.409	-0.003	-0.003	0.000	0.000	0.000	0.000
271	B	272	GLY	0	0.105	0.065	36.485	-0.003	-0.003	0.000	0.000	0.000	0.000
272	B	273	ILE	0	-0.071	-0.032	36.677	0.009	0.009	0.000	0.000	0.000	0.000
273	B	274	THR	0	0.013	-0.021	36.979	-0.003	-0.003	0.000	0.000	0.000	0.000
274	B	275	SER	0	-0.034	-0.041	39.128	0.003	0.003	0.000	0.000	0.000	0.000
275	B	276	VAL	0	0.031	0.013	38.609	-0.001	-0.001	0.000	0.000	0.000	0.000
276	B	277	SER	0	0.009	-0.002	41.580	0.003	0.003	0.000	0.000	0.000	0.000
277	B	278	PHE	0	0.019	0.018	41.098	-0.001	-0.001	0.000	0.000	0.000	0.000
278	B	279	SER	0	-0.008	-0.009	46.059	0.003	0.003	0.000	0.000	0.000	0.000
279	B	280	LYS	1	0.939	0.951	49.075	0.042	0.042	0.000	0.000	0.000	0.000
280	B	281	SER	0	-0.025	-0.019	50.697	0.000	0.000	0.000	0.000	0.000	0.000
281	B	282	GLY	0	0.031	0.019	47.402	-0.001	-0.001	0.000	0.000	0.000	0.000
282	B	283	ARG	1	0.749	0.853	47.290	0.059	0.059	0.000	0.000	0.000	0.000
283	B	284	LEU	0	-0.007	-0.004	48.569	-0.002	-0.002	0.000	0.000	0.000	0.000
284	B	285	LEU	0	0.019	0.021	40.815	0.001	0.001	0.000	0.000	0.000	0.000
285	B	286	LEU	0	-0.034	-0.027	45.457	-0.001	-0.001	0.000	0.000	0.000	0.000
286	B	287	ALA	0	0.096	0.036	41.677	-0.001	-0.001	0.000	0.000	0.000	0.000
287	B	288	GLY	0	0.010	0.011	42.833	0.003	0.003	0.000	0.000	0.000	0.000
288	B	289	TYR	0	0.064	0.039	40.859	-0.003	-0.003	0.000	0.000	0.000	0.000
289	B	290	ASP	-1	-0.764	-0.879	38.425	-0.094	-0.094	0.000	0.000	0.000	0.000
290	B	291	ASP	-1	-0.841	-0.931	41.995	-0.077	-0.077	0.000	0.000	0.000	0.000
291	B	292	PHE	0	-0.055	-0.018	44.912	0.003	0.003	0.000	0.000	0.000	0.000
292	B	293	ASN	0	-0.095	-0.043	46.768	0.007	0.007	0.000	0.000	0.000	0.000
293	B	294	CYS	0	-0.043	-0.026	46.158	-0.002	-0.002	0.000	0.000	0.000	0.000
294	B	295	ASN	0	-0.017	0.001	44.877	0.005	0.005	0.000	0.000	0.000	0.000
295	B	296	VAL	0	0.010	-0.007	46.507	-0.001	-0.001	0.000	0.000	0.000	0.000
296	B	297	TRP	0	0.027	0.008	43.291	0.001	0.001	0.000	0.000	0.000	0.000
297	B	298	ASP	-1	-0.736	-0.854	46.910	-0.065	-0.065	0.000	0.000	0.000	0.000
298	B	299	ALA	0	0.001	-0.012	44.732	-0.004	-0.004	0.000	0.000	0.000	0.000
299	B	300	LEU	0	-0.007	-0.004	44.547	-0.003	-0.003	0.000	0.000	0.000	0.000
300	B	301	LYS	1	0.834	0.926	46.355	0.066	0.066	0.000	0.000	0.000	0.000
301	B	302	ALA	0	0.027	0.010	42.903	-0.002	-0.002	0.000	0.000	0.000	0.000
302	B	303	ASP	-1	-0.895	-0.925	44.823	-0.078	-0.078	0.000	0.000	0.000	0.000
303	B	304	ARG	1	0.862	0.916	47.071	0.076	0.076	0.000	0.000	0.000	0.000
304	B	305	ALA	0	-0.001	0.001	48.442	0.002	0.002	0.000	0.000	0.000	0.000
305	B	306	GLY	0	-0.007	-0.006	50.832	0.004	0.004	0.000	0.000	0.000	0.000
306	B	307	VAL	0	-0.027	-0.007	49.747	-0.003	-0.003	0.000	0.000	0.000	0.000
307	B	308	LEU	0	-0.040	-0.023	50.657	0.003	0.003	0.000	0.000	0.000	0.000
308	B	309	ALA	0	0.054	0.031	51.032	-0.002	-0.002	0.000	0.000	0.000	0.000
309	B	310	GLY	0	-0.034	-0.030	52.810	0.002	0.002	0.000	0.000	0.000	0.000
310	B	311	HIS	0	-0.065	-0.035	50.329	0.002	0.002	0.000	0.000	0.000	0.000
311	B	312	ASP	-1	-0.890	-0.937	51.868	-0.051	-0.051	0.000	0.000	0.000	0.000
312	B	313	ASN	0	-0.042	-0.031	46.150	-0.003	-0.003	0.000	0.000	0.000	0.000
313	B	314	ARG	1	0.871	0.919	37.559	0.092	0.092	0.000	0.000	0.000	0.000
314	B	315	VAL	0	0.007	0.022	45.166	0.004	0.004	0.000	0.000	0.000	0.000
315	B	316	SER	0	-0.036	-0.009	42.402	-0.004	-0.004	0.000	0.000	0.000	0.000
316	B	317	CYS	0	-0.039	-0.003	42.112	0.000	0.000	0.000	0.000	0.000	0.000
317	B	318	LEU	0	0.011	-0.003	44.245	0.002	0.002	0.000	0.000	0.000	0.000
318	B	319	GLY	0	0.051	0.023	45.368	-0.001	-0.001	0.000	0.000	0.000	0.000
319	B	320	VAL	0	-0.050	-0.016	47.653	0.002	0.002	0.000	0.000	0.000	0.000
320	B	321	THR	0	-0.042	-0.023	49.882	-0.001	-0.001	0.000	0.000	0.000	0.000
321	B	322	ASP	-1	-0.768	-0.885	50.385	-0.043	-0.043	0.000	0.000	0.000	0.000
322	B	323	ASP	-1	-0.848	-0.912	52.508	-0.039	-0.039	0.000	0.000	0.000	0.000
323	B	324	GLY	0	-0.057	-0.043	53.607	0.000	0.000	0.000	0.000	0.000	0.000
324	B	325	MET	0	-0.072	-0.021	54.632	-0.001	-0.001	0.000	0.000	0.000	0.000
325	B	326	ALA	0	-0.023	-0.015	55.317	0.001	0.001	0.000	0.000	0.000	0.000
326	B	327	VAL	0	0.015	0.020	49.703	-0.001	-0.001	0.000	0.000	0.000	0.000
327	B	328	ALA	0	-0.020	-0.013	50.830	0.002	0.002	0.000	0.000	0.000	0.000
328	B	329	THR	0	0.017	-0.003	48.851	-0.002	-0.002	0.000	0.000	0.000	0.000
329	B	330	GLY	0	0.038	0.003	47.898	0.004	0.004	0.000	0.000	0.000	0.000
330	B	331	SER	0	0.042	0.029	47.112	-0.004	-0.004	0.000	0.000	0.000	0.000
331	B	332	TRP	0	0.021	-0.006	40.088	0.002	0.002	0.000	0.000	0.000	0.000
332	B	333	ASP	-1	-0.770	-0.875	46.936	-0.051	-0.051	0.000	0.000	0.000	0.000
333	B	334	SER	0	-0.103	-0.040	49.965	0.004	0.004	0.000	0.000	0.000	0.000
334	B	335	PHE	0	-0.033	-0.019	51.495	0.004	0.004	0.000	0.000	0.000	0.000
335	B	336	LEU	0	0.048	0.015	49.906	-0.002	-0.002	0.000	0.000	0.000	0.000
336	B	337	LYS	1	0.830	0.926	52.921	0.047	0.047	0.000	0.000	0.000	0.000
337	B	338	ILE	0	0.012	0.017	53.703	-0.001	-0.001	0.000	0.000	0.000	0.000
338	B	339	TRP	0	0.008	-0.006	52.988	0.002	0.002	0.000	0.000	0.000	0.000
339	B	340	ASN	0	0.026	0.022	56.119	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:2:SER)